Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556555/Gau-2532.inp" -scrdir="/scratch/webmo-13362/556555/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2533. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; --------------------------- C6H5N2(+1) phenyl diazonium --------------------------- Symbolic Z-matrix: Charge = 1 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 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 N 8 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.17 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 151.07276 A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 67 maximum allowed number of steps= 100. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 7 0 4.796915 0.000000 -1.345000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 N 4.981909 5.539000 4.981909 3.619006 2.690000 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 N 2.550459 2.754786 0.000000 9 N 3.619006 3.592480 1.170000 0.000000 10 H 3.454536 4.355242 2.754786 3.592480 0.000000 11 H 3.939000 5.029000 4.732519 5.796355 2.514500 12 H 3.454536 4.355242 5.459000 6.629000 4.355242 13 H 2.184034 2.514500 4.732519 5.796355 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -1.564950 2 6 0 -0.000000 0.000000 -2.277200 3 6 0 -0.000000 -1.233653 -1.564950 4 6 0 0.000000 -1.233653 -0.140450 5 6 0 0.000000 0.000000 0.571800 6 6 0 0.000000 1.233653 -0.140450 7 1 0 0.000000 2.177621 0.404550 8 7 0 0.000000 0.000000 2.091800 9 7 0 0.000000 0.000000 3.261800 10 1 0 -0.000000 -2.177621 0.404550 11 1 0 0.000000 -2.177621 -2.109950 12 1 0 -0.000000 0.000000 -3.367200 13 1 0 0.000000 2.177621 -2.109950 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 1.4197820 1.1277682 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.6189192267 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.61D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -340.822304812 A.U. after 18 cycles NFock= 18 Conv=0.48D-08 -V/T= 2.0126 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.74261 -14.71754 -10.49502 -10.42011 -10.42011 Alpha occ. eigenvalues -- -10.40016 -10.39627 -10.39624 -1.34314 -1.07497 Alpha occ. eigenvalues -- -0.99635 -0.94439 -0.89067 -0.81172 -0.77045 Alpha occ. eigenvalues -- -0.70941 -0.70436 -0.70245 -0.68689 -0.64190 Alpha occ. eigenvalues -- -0.63600 -0.61762 -0.56402 -0.56074 -0.54582 Alpha occ. eigenvalues -- -0.46393 -0.44669 Alpha virt. eigenvalues -- -0.30820 -0.30446 -0.20402 -0.19292 -0.16819 Alpha virt. eigenvalues -- -0.05440 -0.05026 -0.02796 -0.01355 0.01088 Alpha virt. eigenvalues -- 0.01560 0.07252 0.10454 0.11017 0.12237 Alpha virt. eigenvalues -- 0.19440 0.26375 0.28560 0.32075 0.33288 Alpha virt. eigenvalues -- 0.34012 0.34292 0.38025 0.38818 0.39432 Alpha virt. eigenvalues -- 0.41068 0.42508 0.42588 0.44227 0.46782 Alpha virt. eigenvalues -- 0.47333 0.47496 0.49179 0.56159 0.56458 Alpha virt. eigenvalues -- 0.61985 0.61997 0.65112 0.66581 0.68808 Alpha virt. eigenvalues -- 0.69084 0.69780 0.74552 0.76323 0.78581 Alpha virt. eigenvalues -- 0.82304 0.90201 0.92207 0.95791 0.96862 Alpha virt. eigenvalues -- 1.03847 1.08237 1.10721 1.19876 1.21382 Alpha virt. eigenvalues -- 1.23133 1.23548 1.23704 1.26702 1.28597 Alpha virt. eigenvalues -- 1.30452 1.31411 1.46493 1.51834 1.54330 Alpha virt. eigenvalues -- 1.55905 1.65123 1.66247 1.67386 1.71924 Alpha virt. eigenvalues -- 1.73570 1.75624 1.79337 1.81395 1.88792 Alpha virt. eigenvalues -- 1.89644 1.91792 1.92164 2.05006 2.06324 Alpha virt. eigenvalues -- 2.07177 2.20598 2.22539 2.29588 2.36245 Alpha virt. eigenvalues -- 2.38857 2.40062 2.43087 2.48099 2.48527 Alpha virt. eigenvalues -- 2.52796 2.59570 2.83783 2.84219 3.10020 Alpha virt. eigenvalues -- 3.20746 3.58974 3.86451 3.90077 3.94845 Alpha virt. eigenvalues -- 4.11678 4.19613 4.48079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839511 0.514926 -0.027468 -0.033883 -0.018081 0.535623 2 C 0.514926 4.844144 0.514926 -0.033481 -0.031923 -0.033481 3 C -0.027468 0.514926 4.839511 0.535623 -0.018081 -0.033883 4 C -0.033883 -0.033481 0.535623 4.888031 0.480420 -0.048894 5 C -0.018081 -0.031923 -0.018081 0.480420 4.838800 0.480420 6 C 0.535623 -0.033481 -0.033883 -0.048894 0.480420 4.888031 7 H -0.024545 0.003652 0.000125 0.003513 -0.042438 0.361496 8 N 0.002872 -0.000094 0.002872 -0.036424 0.124514 -0.036424 9 N 0.000006 0.000001 0.000006 0.000324 -0.030775 0.000324 10 H 0.000125 0.003652 -0.024545 0.361496 -0.042438 0.003513 11 H 0.003333 -0.031625 0.366059 -0.030944 0.003023 0.000433 12 H -0.032899 0.364074 -0.032899 0.003752 0.000434 0.003752 13 H 0.366059 -0.031625 0.003333 0.000433 0.003023 -0.030944 7 8 9 10 11 12 1 C -0.024545 0.002872 0.000006 0.000125 0.003333 -0.032899 2 C 0.003652 -0.000094 0.000001 0.003652 -0.031625 0.364074 3 C 0.000125 0.002872 0.000006 -0.024545 0.366059 -0.032899 4 C 0.003513 -0.036424 0.000324 0.361496 -0.030944 0.003752 5 C -0.042438 0.124514 -0.030775 -0.042438 0.003023 0.000434 6 C 0.361496 -0.036424 0.000324 0.003513 0.000433 0.003752 7 H 0.484494 -0.005708 0.000149 -0.000092 0.000007 -0.000093 8 N -0.005708 6.328251 0.534588 -0.005708 -0.000047 0.000002 9 N 0.000149 0.534588 6.444802 0.000149 0.000000 -0.000000 10 H -0.000092 -0.005708 0.000149 0.484494 -0.003971 -0.000093 11 H 0.000007 -0.000047 0.000000 -0.003971 0.472672 -0.003257 12 H -0.000093 0.000002 -0.000000 -0.000093 -0.003257 0.476814 13 H -0.003971 -0.000047 0.000000 0.000007 -0.000112 -0.003257 13 1 C 0.366059 2 C -0.031625 3 C 0.003333 4 C 0.000433 5 C 0.003023 6 C -0.030944 7 H -0.003971 8 N -0.000047 9 N 0.000000 10 H 0.000007 11 H -0.000112 12 H -0.003257 13 H 0.472672 Mulliken charges: 1 1 C -0.125579 2 C -0.083143 3 C -0.125579 4 C -0.089964 5 C 0.253101 6 C -0.089964 7 H 0.223412 8 N 0.091354 9 N 0.050426 10 H 0.223412 11 H 0.224428 12 H 0.223670 13 H 0.224428 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098849 2 C 0.140527 3 C 0.098849 4 C 0.133447 5 C 0.253101 6 C 0.133447 8 N 0.091354 9 N 0.050426 Electronic spatial extent (au): = 942.3283 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8823 Tot= 0.8823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7397 YY= -31.4823 ZZ= -18.8903 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7023 YY= 0.5551 ZZ= 13.1471 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5214 XYY= 0.0000 XXY= -0.0000 XXZ= 6.4616 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.9437 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.3402 YYYY= -232.3310 ZZZZ= -688.7545 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.6285 XXZZ= -157.0241 YYZZ= -162.5125 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.036189192267D+02 E-N=-1.385567316142D+03 KE= 3.365672881579D+02 Symmetry A1 KE= 2.451530432311D+02 Symmetry A2 KE= 2.282495934727D+00 Symmetry B1 KE= 7.857598159996D+00 Symmetry B2 KE= 8.127415083204D+01 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 0.025900310 -0.000000000 0.009345632 2 6 0.018737837 0.000000000 -0.010818295 3 6 0.004856601 -0.000000000 -0.027103142 4 6 0.000156073 0.000000000 0.005695165 5 6 0.005726582 -0.000000000 -0.003306244 6 6 -0.004854121 0.000000000 -0.002982746 7 1 -0.000857792 -0.000000000 0.003217470 8 7 0.058815181 0.000000000 -0.033956960 9 7 -0.116216397 0.000000000 0.067097568 10 1 -0.003215307 -0.000000000 -0.000865865 11 1 0.002873911 0.000000000 -0.004229798 12 1 0.002977056 -0.000000000 -0.001718804 13 1 0.005100068 0.000000000 -0.000373981 ------------------------------------------------------------------- Cartesian Forces: Max 0.116216397 RMS 0.025217032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134195136 RMS 0.022207479 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.30367 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 1.21467 RFO step: Lambda=-4.19280056D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07781245 RMS(Int)= 0.00058689 Iteration 2 RMS(Cart)= 0.00079520 RMS(Int)= 0.00010685 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010685 ClnCor: largest displacement from symmetrization is 1.97D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.01800 0.00000 -0.03968 -0.03986 2.65206 R2 2.69191 -0.03490 0.00000 -0.07589 -0.07590 2.61602 R3 2.05980 -0.00423 0.00000 -0.01084 -0.01084 2.04896 R4 2.69191 -0.01800 0.00000 -0.03968 -0.03986 2.65206 R5 2.05980 -0.00344 0.00000 -0.00881 -0.00881 2.05099 R6 2.69191 -0.03490 0.00000 -0.07589 -0.07590 2.61602 R7 2.05980 -0.00423 0.00000 -0.01084 -0.01084 2.04896 R8 2.69191 -0.02104 0.00000 -0.04522 -0.04504 2.64687 R9 2.05980 -0.00322 0.00000 -0.00825 -0.00825 2.05155 R10 2.69191 -0.02104 0.00000 -0.04522 -0.04504 2.64687 R11 2.87238 -0.06628 0.00000 -0.19179 -0.19179 2.68059 R12 2.05980 -0.00322 0.00000 -0.00825 -0.00825 2.05155 R13 2.21098 -0.13420 0.00000 -0.10679 -0.10679 2.10419 A1 2.09440 0.00057 0.00000 0.00281 0.00264 2.09704 A2 2.09440 0.00268 0.00000 0.01325 0.01334 2.10773 A3 2.09440 -0.00324 0.00000 -0.01606 -0.01598 2.07842 A4 2.09440 0.00592 0.00000 0.02228 0.02194 2.11633 A5 2.09440 -0.00296 0.00000 -0.01114 -0.01097 2.08343 A6 2.09440 -0.00296 0.00000 -0.01114 -0.01097 2.08343 A7 2.09440 0.00057 0.00000 0.00281 0.00264 2.09704 A8 2.09440 0.00268 0.00000 0.01325 0.01334 2.10773 A9 2.09440 -0.00324 0.00000 -0.01606 -0.01598 2.07842 A10 2.09440 -0.01550 0.00000 -0.05656 -0.05639 2.03801 A11 2.09440 0.00686 0.00000 0.02391 0.02382 2.11821 A12 2.09440 0.00863 0.00000 0.03266 0.03257 2.12696 A13 2.09440 0.02394 0.00000 0.08521 0.08555 2.17995 A14 2.09440 -0.01197 0.00000 -0.04261 -0.04278 2.05162 A15 2.09440 -0.01197 0.00000 -0.04261 -0.04278 2.05162 A16 2.09440 -0.01550 0.00000 -0.05656 -0.05639 2.03801 A17 2.09440 0.00686 0.00000 0.02391 0.02382 2.11821 A18 2.09440 0.00863 0.00000 0.03266 0.03257 2.12696 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.134195 0.000450 NO RMS Force 0.022207 0.000300 NO Maximum Displacement 0.347208 0.001800 NO RMS Displacement 0.077916 0.001200 NO Predicted change in Energy=-2.284106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049113 -0.000000 -0.016066 2 6 0 0.064506 -0.000000 1.387257 3 6 0 1.272123 -0.000000 2.102250 4 6 0 2.480303 -0.000000 1.426461 5 6 0 2.420406 0.000000 0.027078 6 6 0 1.238453 -0.000000 -0.724486 7 1 0 1.249535 0.000000 -1.810064 8 7 0 3.648871 0.000000 -0.682177 9 7 0 4.613180 0.000000 -1.238921 10 1 0 3.425982 0.000000 1.959653 11 1 0 1.274692 -0.000000 3.186509 12 1 0 -0.875423 -0.000000 1.929926 13 1 0 -0.888598 -0.000000 -0.560420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403408 0.000000 3 C 2.446021 1.403408 0.000000 4 C 2.826936 2.416115 1.384337 0.000000 5 C 2.371686 2.720359 2.371686 1.400665 0.000000 6 C 1.384337 2.416115 2.826936 2.483700 1.400665 7 H 2.158574 3.409862 3.912380 3.462642 2.178539 8 N 3.660870 4.138869 3.660870 2.410790 1.418509 9 N 4.725049 5.252357 4.725049 3.413712 2.531997 10 H 3.912380 3.409862 2.158574 1.085635 2.178539 11 H 3.429071 2.168376 1.084262 2.133369 3.360754 12 H 2.154449 1.085336 2.154449 3.393283 3.805696 13 H 1.084262 2.168376 3.429071 3.911162 3.360754 6 7 8 9 10 6 C 0.000000 7 H 1.085635 0.000000 8 N 2.410790 2.651216 0.000000 9 N 3.413712 3.411790 1.113488 0.000000 10 H 3.462642 4.352895 2.651216 3.411790 0.000000 11 H 3.911162 4.996636 4.539103 5.543458 2.476535 12 H 3.393283 4.301508 5.224205 6.337693 4.301508 13 H 2.133369 2.476535 4.539103 5.543458 4.996636 11 12 13 11 H 0.000000 12 H 2.490380 0.000000 13 H 4.326580 2.490380 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.223010 -1.487170 2 6 0 0.000000 0.000000 -2.175501 3 6 0 -0.000000 -1.223010 -1.487170 4 6 0 0.000000 -1.241850 -0.102961 5 6 0 -0.000000 0.000000 0.544859 6 6 0 0.000000 1.241850 -0.102961 7 1 0 -0.000000 2.176447 0.449425 8 7 0 -0.000000 0.000000 1.963368 9 7 0 -0.000000 0.000000 3.076856 10 1 0 -0.000000 -2.176447 0.449425 11 1 0 0.000000 -2.163290 -2.027075 12 1 0 0.000000 0.000000 -3.260837 13 1 0 0.000000 2.163290 -2.027075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4997326 1.5829912 1.2291921 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.5027536122 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.02D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556555/Gau-2533.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -340.846109940 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0100 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 -0.001805340 -0.000000000 0.002612604 2 6 -0.000044685 0.000000000 0.000025799 3 6 -0.003165251 -0.000000000 0.000257168 4 6 0.003792155 0.000000000 0.004637391 5 6 0.022096746 -0.000000000 -0.012757562 6 6 -0.002120021 0.000000000 -0.005602799 7 1 0.001299173 -0.000000000 0.000738049 8 7 -0.017899437 0.000000000 0.010334245 9 7 -0.000248560 0.000000000 0.000143506 10 1 0.000010417 -0.000000000 -0.001494141 11 1 -0.000959287 0.000000000 0.000331958 12 1 -0.000188782 -0.000000000 0.000108994 13 1 -0.000767128 0.000000000 0.000664788 ------------------------------------------------------------------- Cartesian Forces: Max 0.022096746 RMS 0.005493138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020955502 RMS 0.003032949 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-2.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9794D-01 Trust test= 1.04D+00 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.21995 0.22000 0.24158 0.25000 Eigenvalues --- 0.26670 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34839 0.38321 0.38477 0.41788 0.41790 Eigenvalues --- 0.41790 0.45841 1.24146 RFO step: Lambda=-1.57145212D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.06552. Iteration 1 RMS(Cart)= 0.01255048 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 ClnCor: largest displacement from symmetrization is 4.06D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65206 -0.00033 -0.00261 0.00073 -0.00190 2.65016 R2 2.61602 0.00402 -0.00497 0.01411 0.00914 2.62516 R3 2.04896 0.00033 -0.00071 0.00161 0.00090 2.04986 R4 2.65206 -0.00033 -0.00261 0.00073 -0.00190 2.65016 R5 2.05099 0.00022 -0.00058 0.00116 0.00058 2.05157 R6 2.61602 0.00402 -0.00497 0.01411 0.00914 2.62516 R7 2.04896 0.00033 -0.00071 0.00161 0.00090 2.04986 R8 2.64687 0.00418 -0.00295 0.01345 0.01051 2.65738 R9 2.05155 -0.00072 -0.00054 -0.00175 -0.00229 2.04927 R10 2.64687 0.00418 -0.00295 0.01345 0.01051 2.65738 R11 2.68059 -0.02096 -0.01257 -0.06169 -0.07426 2.60634 R12 2.05155 -0.00072 -0.00054 -0.00175 -0.00229 2.04927 R13 2.10419 -0.00029 -0.00700 0.00378 -0.00322 2.10097 A1 2.09704 0.00075 0.00017 0.00239 0.00255 2.09958 A2 2.10773 -0.00136 0.00087 -0.00894 -0.00805 2.09968 A3 2.07842 0.00061 -0.00105 0.00655 0.00551 2.08392 A4 2.11633 0.00081 0.00144 0.00036 0.00176 2.11810 A5 2.08343 -0.00040 -0.00072 -0.00018 -0.00088 2.08254 A6 2.08343 -0.00040 -0.00072 -0.00018 -0.00088 2.08254 A7 2.09704 0.00075 0.00017 0.00239 0.00255 2.09958 A8 2.10773 -0.00136 0.00087 -0.00894 -0.00805 2.09968 A9 2.07842 0.00061 -0.00105 0.00655 0.00551 2.08392 A10 2.03801 -0.00084 -0.00369 0.00082 -0.00285 2.03516 A11 2.11821 0.00176 0.00156 0.00880 0.01035 2.12857 A12 2.12696 -0.00092 0.00213 -0.00962 -0.00750 2.11947 A13 2.17995 -0.00064 0.00561 -0.00678 -0.00115 2.17880 A14 2.05162 0.00032 -0.00280 0.00339 0.00057 2.05219 A15 2.05162 0.00032 -0.00280 0.00339 0.00057 2.05219 A16 2.03801 -0.00084 -0.00369 0.00082 -0.00285 2.03516 A17 2.11821 0.00176 0.00156 0.00880 0.01035 2.12857 A18 2.12696 -0.00092 0.00213 -0.00962 -0.00750 2.11947 A19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020956 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.048908 0.001800 NO RMS Displacement 0.012550 0.001200 NO Predicted change in Energy=-9.499210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051901 -0.000000 -0.017364 2 6 0 0.068520 -0.000000 1.384940 3 6 0 1.274641 0.000000 2.100484 4 6 0 2.489360 0.000000 1.426495 5 6 0 2.430033 0.000000 0.021520 6 6 0 1.242952 -0.000000 -0.732347 7 1 0 1.261529 -0.000000 -1.816612 8 7 0 3.624467 0.000000 -0.668087 9 7 0 4.587299 0.000000 -1.223978 10 1 0 3.437650 0.000000 1.952540 11 1 0 1.267518 -0.000000 3.185199 12 1 0 -0.871675 -0.000000 1.927762 13 1 0 -0.891051 -0.000000 -0.553552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402402 0.000000 3 C 2.445480 1.402402 0.000000 4 C 2.833008 2.421197 1.389173 0.000000 5 C 2.378449 2.726840 2.378449 1.406227 0.000000 6 C 1.389173 2.421197 2.833008 2.492816 1.406227 7 H 2.168063 3.416608 3.917118 3.467754 2.178103 8 N 3.631345 4.106054 3.631345 2.382382 1.379214 9 N 4.693160 5.217837 4.693160 3.380290 2.490997 10 H 3.917118 3.416608 2.168063 1.084425 2.178103 11 H 3.425511 2.162990 1.084738 2.141480 3.370505 12 H 2.153254 1.085643 2.153254 3.398208 3.812483 13 H 1.084738 2.162990 3.425511 3.917622 3.370505 6 7 8 9 10 6 C 0.000000 7 H 1.084425 0.000000 8 N 2.382382 2.627277 0.000000 9 N 3.380290 3.378160 1.111783 0.000000 10 H 3.467754 4.352242 2.627277 3.378160 0.000000 11 H 3.917622 5.001815 4.516970 5.519220 2.495781 12 H 3.398208 4.309396 5.191697 6.303480 4.309396 13 H 2.141480 2.495781 4.516970 5.519220 5.001815 11 12 13 11 H 0.000000 12 H 2.481389 0.000000 13 H 4.317137 2.481389 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.222740 -1.481184 2 6 0 -0.000000 0.000000 -2.167944 3 6 0 -0.000000 -1.222740 -1.481184 4 6 0 0.000000 -1.246408 -0.092212 5 6 0 0.000000 -0.000000 0.558896 6 6 0 0.000000 1.246408 -0.092212 7 1 0 -0.000000 2.176121 0.466009 8 7 0 0.000000 -0.000000 1.938110 9 7 0 0.000000 -0.000000 3.049893 10 1 0 -0.000000 -2.176121 0.466009 11 1 0 0.000000 -2.158569 -2.029710 12 1 0 -0.000000 0.000000 -3.253586 13 1 0 0.000000 2.158569 -2.029710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4870532 1.6049552 1.2417462 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.4130602958 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.13D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556555/Gau-2533.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -340.847078225 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0099 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 0.000864768 -0.000000000 -0.001660150 2 6 0.000338524 0.000000000 -0.000195447 3 6 0.001870116 -0.000000000 0.000081164 4 6 -0.004007450 0.000000000 0.003926986 5 6 0.005981367 -0.000000000 -0.003453344 6 6 -0.005404595 0.000000000 0.001507061 7 1 0.000496106 -0.000000000 -0.000021622 8 7 -0.008046420 0.000000000 0.004645603 9 7 0.007801884 0.000000000 -0.004504420 10 1 0.000266778 -0.000000000 -0.000418830 11 1 -0.000068862 0.000000000 0.000051242 12 1 -0.000013409 -0.000000000 0.000007742 13 1 -0.000078808 0.000000000 0.000034015 ------------------------------------------------------------------- Cartesian Forces: Max 0.008046420 RMS 0.002707154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009008840 RMS 0.001447521 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.68D-04 DEPred=-9.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 8.4853D-01 2.4160D-01 Trust test= 1.02D+00 RLast= 8.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.15489 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.21736 0.22000 0.22718 0.25000 Eigenvalues --- 0.28390 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34837 0.38487 0.38651 0.41790 0.41790 Eigenvalues --- 0.43924 0.45346 1.33495 RFO step: Lambda=-1.70299566D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.01948. Iteration 1 RMS(Cart)= 0.00193116 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 ClnCor: largest displacement from symmetrization is 3.86D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65016 0.00034 -0.00004 0.00012 0.00008 2.65023 R2 2.62516 -0.00169 0.00018 -0.00433 -0.00415 2.62101 R3 2.04986 0.00005 0.00002 0.00007 0.00009 2.04995 R4 2.65016 0.00034 -0.00004 0.00012 0.00008 2.65023 R5 2.05157 0.00002 0.00001 -0.00002 -0.00001 2.05156 R6 2.62516 -0.00169 0.00018 -0.00433 -0.00415 2.62101 R7 2.04986 0.00005 0.00002 0.00007 0.00009 2.04995 R8 2.65738 0.00303 0.00020 0.00740 0.00761 2.66500 R9 2.04927 0.00003 -0.00004 -0.00009 -0.00014 2.04913 R10 2.65738 0.00303 0.00020 0.00740 0.00761 2.66500 R11 2.60634 -0.00028 -0.00145 -0.00607 -0.00751 2.59882 R12 2.04927 0.00003 -0.00004 -0.00009 -0.00014 2.04913 R13 2.10097 0.00901 -0.00006 0.00638 0.00632 2.10729 A1 2.09958 -0.00013 0.00005 -0.00104 -0.00100 2.09859 A2 2.09968 -0.00001 -0.00016 0.00003 -0.00012 2.09956 A3 2.08392 0.00013 0.00011 0.00101 0.00112 2.08504 A4 2.11810 0.00064 0.00003 0.00217 0.00219 2.12029 A5 2.08254 -0.00032 -0.00002 -0.00108 -0.00110 2.08145 A6 2.08254 -0.00032 -0.00002 -0.00108 -0.00110 2.08145 A7 2.09958 -0.00013 0.00005 -0.00104 -0.00100 2.09859 A8 2.09968 -0.00001 -0.00016 0.00003 -0.00012 2.09956 A9 2.08392 0.00013 0.00011 0.00101 0.00112 2.08504 A10 2.03516 0.00103 -0.00006 0.00404 0.00399 2.03914 A11 2.12857 -0.00001 0.00020 0.00140 0.00160 2.13016 A12 2.11947 -0.00102 -0.00015 -0.00544 -0.00559 2.11388 A13 2.17880 -0.00245 -0.00002 -0.00816 -0.00818 2.17062 A14 2.05219 0.00122 0.00001 0.00408 0.00409 2.05628 A15 2.05219 0.00122 0.00001 0.00408 0.00409 2.05628 A16 2.03516 0.00103 -0.00006 0.00404 0.00399 2.03914 A17 2.12857 -0.00001 0.00020 0.00140 0.00160 2.13016 A18 2.11947 -0.00102 -0.00015 -0.00544 -0.00559 2.11388 A19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009009 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.007311 0.001800 NO RMS Displacement 0.001931 0.001200 NO Predicted change in Energy=-8.609624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051245 -0.000000 -0.017895 2 6 0 0.069401 -0.000000 1.384431 3 6 0 1.274773 0.000000 2.101318 4 6 0 2.487639 0.000000 1.428517 5 6 0 2.433901 0.000000 0.019286 6 6 0 1.240341 -0.000000 -0.731867 7 1 0 1.260541 -0.000000 -1.816030 8 7 0 3.624892 0.000000 -0.668332 9 7 0 4.590621 0.000000 -1.225896 10 1 0 3.436652 0.000000 1.953105 11 1 0 1.266328 0.000000 3.186072 12 1 0 -0.870789 -0.000000 1.927250 13 1 0 -0.892402 -0.000000 -0.552959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402443 0.000000 3 C 2.447056 1.402443 0.000000 4 C 2.833394 2.418640 1.386977 0.000000 5 C 2.382947 2.730290 2.382947 1.410255 0.000000 6 C 1.386977 2.418640 2.833394 2.494596 1.410255 7 H 2.166954 3.414933 3.917374 3.468840 2.178339 8 N 3.632358 4.105527 3.632358 2.385397 1.375237 9 N 4.697361 5.220655 4.697361 3.386509 2.490365 10 H 3.917374 3.414933 2.166954 1.084351 2.178339 11 H 3.426635 2.162994 1.084787 2.140233 3.375168 12 H 2.152611 1.085638 2.152611 3.395257 3.815927 13 H 1.084787 2.162994 3.426635 3.918025 3.375168 6 7 8 9 10 6 C 0.000000 7 H 1.084351 0.000000 8 N 2.385397 2.628187 0.000000 9 N 3.386509 3.381966 1.115128 0.000000 10 H 3.468840 4.352222 2.628187 3.381966 0.000000 11 H 3.918025 5.002105 4.518767 5.524164 2.496099 12 H 3.395257 4.307518 5.191165 6.306293 4.307518 13 H 2.140233 2.496099 4.518767 5.524164 5.002105 11 12 13 11 H 0.000000 12 H 2.480303 0.000000 13 H 4.317461 2.480303 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.223528 -1.481948 2 6 0 -0.000000 0.000000 -2.167387 3 6 0 -0.000000 -1.223528 -1.481948 4 6 0 -0.000000 -1.247298 -0.095174 5 6 0 0.000000 -0.000000 0.562903 6 6 0 0.000000 1.247298 -0.095174 7 1 0 0.000000 2.176111 0.464401 8 7 0 0.000000 -0.000000 1.938140 9 7 0 0.000000 -0.000000 3.053268 10 1 0 -0.000000 -2.176111 0.464401 11 1 0 -0.000000 -2.158730 -2.031638 12 1 0 -0.000000 0.000000 -3.253024 13 1 0 0.000000 2.158730 -2.031638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4810512 1.6029651 1.2402475 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.2576574183 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.11D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556555/Gau-2533.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. SCF Done: E(RB3LYP) = -340.847180875 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0099 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 0.000169226 -0.000000000 -0.000747919 2 6 -0.000306809 0.000000000 0.000177136 3 6 0.000732330 -0.000000000 0.000227406 4 6 -0.001569562 0.000000000 0.000600041 5 6 0.001547135 -0.000000000 -0.000893239 6 6 -0.001304432 0.000000000 0.001059260 7 1 0.000238147 -0.000000000 -0.000160846 8 7 -0.000265918 0.000000000 0.000153528 9 7 0.000619898 0.000000000 -0.000357898 10 1 0.000258371 -0.000000000 -0.000125818 11 1 -0.000035576 0.000000000 0.000006706 12 1 -0.000059213 -0.000000000 0.000034187 13 1 -0.000023596 0.000000000 0.000027457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569562 RMS 0.000529134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941684 RMS 0.000276253 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-04 DEPred=-8.61D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4207D-02 Trust test= 1.19D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.14075 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.19712 0.22000 0.22225 0.25000 Eigenvalues --- 0.30746 0.34812 0.34813 0.34813 0.34837 Eigenvalues --- 0.34897 0.38413 0.38486 0.41395 0.41790 Eigenvalues --- 0.41790 0.47408 1.34570 RFO step: Lambda=-9.21326461D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.24918. Iteration 1 RMS(Cart)= 0.00122663 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 4.23D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65023 0.00033 0.00002 0.00081 0.00082 2.65106 R2 2.62101 -0.00028 -0.00103 0.00001 -0.00102 2.61999 R3 2.04995 0.00001 0.00002 -0.00002 0.00001 2.04996 R4 2.65023 0.00033 0.00002 0.00081 0.00082 2.65106 R5 2.05156 0.00007 -0.00000 0.00022 0.00022 2.05178 R6 2.62101 -0.00028 -0.00103 0.00001 -0.00102 2.61999 R7 2.04995 0.00001 0.00002 -0.00002 0.00001 2.04996 R8 2.66500 0.00055 0.00190 0.00002 0.00192 2.66692 R9 2.04913 0.00017 -0.00003 0.00054 0.00050 2.04963 R10 2.66500 0.00055 0.00190 0.00002 0.00192 2.66692 R11 2.59882 0.00041 -0.00187 0.00111 -0.00076 2.59806 R12 2.04913 0.00017 -0.00003 0.00054 0.00050 2.04963 R13 2.10729 0.00072 0.00158 -0.00096 0.00062 2.10790 A1 2.09859 -0.00005 -0.00025 -0.00008 -0.00033 2.09826 A2 2.09956 -0.00001 -0.00003 -0.00016 -0.00019 2.09937 A3 2.08504 0.00006 0.00028 0.00024 0.00052 2.08556 A4 2.12029 -0.00013 0.00055 -0.00109 -0.00055 2.11974 A5 2.08145 0.00006 -0.00027 0.00055 0.00027 2.08172 A6 2.08145 0.00006 -0.00027 0.00055 0.00027 2.08172 A7 2.09859 -0.00005 -0.00025 -0.00008 -0.00033 2.09826 A8 2.09956 -0.00001 -0.00003 -0.00016 -0.00019 2.09937 A9 2.08504 0.00006 0.00028 0.00024 0.00052 2.08556 A10 2.03914 0.00058 0.00099 0.00197 0.00296 2.04210 A11 2.13016 -0.00005 0.00040 0.00024 0.00064 2.13080 A12 2.11388 -0.00053 -0.00139 -0.00221 -0.00360 2.11028 A13 2.17062 -0.00094 -0.00204 -0.00268 -0.00471 2.16591 A14 2.05628 0.00047 0.00102 0.00134 0.00236 2.05864 A15 2.05628 0.00047 0.00102 0.00134 0.00236 2.05864 A16 2.03914 0.00058 0.00099 0.00197 0.00296 2.04210 A17 2.13016 -0.00005 0.00040 0.00024 0.00064 2.13080 A18 2.11388 -0.00053 -0.00139 -0.00221 -0.00360 2.11028 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.003770 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-8.783370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050641 -0.000000 -0.017768 2 6 0 0.068418 -0.000000 1.384999 3 6 0 1.274362 0.000000 2.101777 4 6 0 2.486348 0.000000 1.428505 5 6 0 2.435896 0.000000 0.018135 6 6 0 1.239706 -0.000000 -0.730743 7 1 0 1.261261 -0.000000 -1.815147 8 7 0 3.626537 0.000000 -0.669282 9 7 0 4.592548 0.000000 -1.227009 10 1 0 3.436247 0.000000 1.952040 11 1 0 1.266014 0.000000 3.186536 12 1 0 -0.871873 -0.000000 1.927876 13 1 0 -0.892961 -0.000000 -0.552918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402880 0.000000 3 C 2.447441 1.402880 0.000000 4 C 2.832732 2.418321 1.386437 0.000000 5 C 2.385525 2.733728 2.385525 1.411272 0.000000 6 C 1.386437 2.418321 2.832732 2.493284 1.411272 7 H 2.167065 3.415231 3.916946 3.467292 2.177313 8 N 3.634762 4.108561 3.634762 2.387622 1.374833 9 N 4.700126 5.224015 4.700126 3.389371 2.490287 10 H 3.916946 3.415231 2.167065 1.084618 2.177313 11 H 3.427054 2.163278 1.084791 2.140068 3.377483 12 H 2.153269 1.085755 2.153269 3.395147 3.819483 13 H 1.084791 2.163278 3.427054 3.917367 3.377483 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 N 2.387622 2.628220 0.000000 9 N 3.389371 3.382807 1.115454 0.000000 10 H 3.467292 4.349973 2.628220 3.382807 0.000000 11 H 3.917367 5.001685 4.520996 5.526773 2.496777 12 H 3.395147 4.308188 5.194316 6.309771 4.308188 13 H 2.140068 2.496777 4.520996 5.526773 5.001685 11 12 13 11 H 0.000000 12 H 2.480884 0.000000 13 H 4.317950 2.480884 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.223720 -1.482781 2 6 0 0.000000 0.000000 -2.168769 3 6 0 -0.000000 -1.223720 -1.482781 4 6 0 0.000000 -1.246642 -0.096534 5 6 0 -0.000000 -0.000000 0.564959 6 6 0 0.000000 1.246642 -0.096534 7 1 0 0.000000 2.174986 0.464335 8 7 0 -0.000000 -0.000000 1.939792 9 7 0 -0.000000 -0.000000 3.055246 10 1 0 -0.000000 -2.174986 0.464335 11 1 0 0.000000 -2.158975 -2.032390 12 1 0 0.000000 0.000000 -3.254524 13 1 0 0.000000 2.158975 -2.032390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4831742 1.6007327 1.2390191 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1660740836 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.10D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556555/Gau-2533.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. SCF Done: E(RB3LYP) = -340.847189821 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0099 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 0.000074490 -0.000000000 -0.000091934 2 6 -0.000054091 0.000000000 0.000031229 3 6 0.000116862 -0.000000000 -0.000018543 4 6 -0.000153943 0.000000000 -0.000092661 5 6 -0.000031258 -0.000000000 0.000018047 6 6 0.000003275 0.000000000 0.000179649 7 1 -0.000018561 -0.000000000 -0.000036107 8 7 -0.000025124 0.000000000 0.000014505 9 7 0.000014808 0.000000000 -0.000008550 10 1 0.000021989 -0.000000000 0.000034128 11 1 0.000019552 0.000000000 -0.000006935 12 1 0.000016220 -0.000000000 -0.000009365 13 1 0.000015782 0.000000000 -0.000013465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179649 RMS 0.000051495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109467 RMS 0.000031067 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.95D-06 DEPred=-8.78D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-03 DXNew= 8.4853D-01 2.8665D-02 Trust test= 1.02D+00 RLast= 9.55D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.14337 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.18944 0.22000 0.22217 0.25000 Eigenvalues --- 0.29770 0.34741 0.34813 0.34813 0.34819 Eigenvalues --- 0.34853 0.38481 0.39065 0.41790 0.41790 Eigenvalues --- 0.41885 0.47785 1.34224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.54327046D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01670 -0.01670 Iteration 1 RMS(Cart)= 0.00012521 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.35D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 0.00003 0.00001 0.00008 0.00009 2.65115 R2 2.61999 -0.00011 -0.00002 -0.00023 -0.00025 2.61974 R3 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R4 2.65106 0.00003 0.00001 0.00008 0.00009 2.65115 R5 2.05178 -0.00002 0.00000 -0.00005 -0.00005 2.05173 R6 2.61999 -0.00011 -0.00002 -0.00023 -0.00025 2.61974 R7 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R8 2.66692 -0.00009 0.00003 -0.00024 -0.00021 2.66671 R9 2.04963 0.00004 0.00001 0.00010 0.00011 2.04974 R10 2.66692 -0.00009 0.00003 -0.00024 -0.00021 2.66671 R11 2.59806 -0.00001 -0.00001 -0.00004 -0.00006 2.59800 R12 2.04963 0.00004 0.00001 0.00010 0.00011 2.04974 R13 2.10790 0.00002 0.00001 0.00002 0.00003 2.10793 A1 2.09826 -0.00001 -0.00001 -0.00002 -0.00002 2.09824 A2 2.09937 0.00002 -0.00000 0.00013 0.00013 2.09950 A3 2.08556 -0.00002 0.00001 -0.00012 -0.00011 2.08545 A4 2.11974 -0.00004 -0.00001 -0.00014 -0.00015 2.11959 A5 2.08172 0.00002 0.00000 0.00007 0.00007 2.08180 A6 2.08172 0.00002 0.00000 0.00007 0.00007 2.08180 A7 2.09826 -0.00001 -0.00001 -0.00002 -0.00002 2.09824 A8 2.09937 0.00002 -0.00000 0.00013 0.00013 2.09950 A9 2.08556 -0.00002 0.00001 -0.00012 -0.00011 2.08545 A10 2.04210 0.00004 0.00005 0.00011 0.00016 2.04227 A11 2.13080 -0.00004 0.00001 -0.00020 -0.00019 2.13062 A12 2.11028 0.00000 -0.00006 0.00008 0.00002 2.11030 A13 2.16591 -0.00001 -0.00008 -0.00006 -0.00014 2.16577 A14 2.05864 0.00001 0.00004 0.00003 0.00007 2.05871 A15 2.05864 0.00001 0.00004 0.00003 0.00007 2.05871 A16 2.04210 0.00004 0.00005 0.00011 0.00016 2.04227 A17 2.13080 -0.00004 0.00001 -0.00020 -0.00019 2.13062 A18 2.11028 0.00000 -0.00006 0.00008 0.00002 2.11030 A19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.716372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3864 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3864 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4113 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3748 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2213 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2851 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4521 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2739 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.2739 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2213 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.2851 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.086 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.91 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0974 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9513 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9513 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.004 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.086 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.91 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050641 -0.000000 -0.017768 2 6 0 0.068418 -0.000000 1.384999 3 6 0 1.274362 0.000000 2.101777 4 6 0 2.486348 0.000000 1.428505 5 6 0 2.435896 0.000000 0.018135 6 6 0 1.239706 -0.000000 -0.730743 7 1 0 1.261261 -0.000000 -1.815147 8 7 0 3.626537 0.000000 -0.669282 9 7 0 4.592548 0.000000 -1.227009 10 1 0 3.436247 0.000000 1.952040 11 1 0 1.266014 0.000000 3.186536 12 1 0 -0.871873 -0.000000 1.927876 13 1 0 -0.892961 -0.000000 -0.552918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402880 0.000000 3 C 2.447441 1.402880 0.000000 4 C 2.832732 2.418321 1.386437 0.000000 5 C 2.385525 2.733728 2.385525 1.411272 0.000000 6 C 1.386437 2.418321 2.832732 2.493284 1.411272 7 H 2.167065 3.415231 3.916946 3.467292 2.177313 8 N 3.634762 4.108561 3.634762 2.387622 1.374833 9 N 4.700126 5.224015 4.700126 3.389371 2.490287 10 H 3.916946 3.415231 2.167065 1.084618 2.177313 11 H 3.427054 2.163278 1.084791 2.140068 3.377483 12 H 2.153269 1.085755 2.153269 3.395147 3.819483 13 H 1.084791 2.163278 3.427054 3.917367 3.377483 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 N 2.387622 2.628220 0.000000 9 N 3.389371 3.382807 1.115454 0.000000 10 H 3.467292 4.349973 2.628220 3.382807 0.000000 11 H 3.917367 5.001685 4.520996 5.526773 2.496777 12 H 3.395147 4.308188 5.194316 6.309771 4.308188 13 H 2.140068 2.496777 4.520996 5.526773 5.001685 11 12 13 11 H 0.000000 12 H 2.480884 0.000000 13 H 4.317950 2.480884 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.223720 -1.482781 2 6 0 0.000000 -0.000000 -2.168769 3 6 0 -0.000000 -1.223720 -1.482781 4 6 0 0.000000 -1.246642 -0.096534 5 6 0 -0.000000 0.000000 0.564959 6 6 0 0.000000 1.246642 -0.096534 7 1 0 -0.000000 2.174986 0.464335 8 7 0 -0.000000 0.000000 1.939792 9 7 0 -0.000000 0.000000 3.055246 10 1 0 -0.000000 -2.174986 0.464335 11 1 0 0.000000 -2.158975 -2.032390 12 1 0 0.000000 -0.000000 -3.254524 13 1 0 0.000000 2.158975 -2.032390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4831742 1.6007327 1.2390191 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.73515 -14.69783 -10.47908 -10.41780 -10.41780 Alpha occ. eigenvalues -- -10.39933 -10.39164 -10.39162 -1.38136 -1.11288 Alpha occ. eigenvalues -- -1.02481 -0.96136 -0.89743 -0.82574 -0.77224 Alpha occ. eigenvalues -- -0.73322 -0.72418 -0.70802 -0.68964 -0.64952 Alpha occ. eigenvalues -- -0.63636 -0.63102 -0.57410 -0.56196 -0.55130 Alpha occ. eigenvalues -- -0.46947 -0.45840 Alpha virt. eigenvalues -- -0.29607 -0.28143 -0.20217 -0.17475 -0.09905 Alpha virt. eigenvalues -- -0.03904 -0.03298 -0.02634 -0.00472 0.01815 Alpha virt. eigenvalues -- 0.01884 0.06684 0.10743 0.12461 0.14960 Alpha virt. eigenvalues -- 0.17221 0.25264 0.29989 0.31297 0.32502 Alpha virt. eigenvalues -- 0.35744 0.35812 0.37394 0.39208 0.40186 Alpha virt. eigenvalues -- 0.40876 0.42233 0.43036 0.44164 0.47087 Alpha virt. eigenvalues -- 0.49453 0.49699 0.50083 0.56436 0.59380 Alpha virt. eigenvalues -- 0.62155 0.65194 0.66022 0.66827 0.68836 Alpha virt. eigenvalues -- 0.70414 0.70966 0.74578 0.76978 0.79355 Alpha virt. eigenvalues -- 0.84137 0.93467 0.93589 0.98182 0.99767 Alpha virt. eigenvalues -- 1.02661 1.09101 1.16278 1.18765 1.20967 Alpha virt. eigenvalues -- 1.23003 1.23958 1.25099 1.26326 1.28438 Alpha virt. eigenvalues -- 1.28605 1.29891 1.49691 1.58384 1.59995 Alpha virt. eigenvalues -- 1.60119 1.67503 1.68205 1.70848 1.72825 Alpha virt. eigenvalues -- 1.74570 1.76761 1.82813 1.87899 1.89583 Alpha virt. eigenvalues -- 1.94366 1.95376 1.95599 2.06409 2.09558 Alpha virt. eigenvalues -- 2.10499 2.26186 2.28535 2.33650 2.39270 Alpha virt. eigenvalues -- 2.43442 2.46536 2.49397 2.52942 2.55721 Alpha virt. eigenvalues -- 2.58470 2.68728 2.94513 2.97122 3.17066 Alpha virt. eigenvalues -- 3.31514 3.83973 3.89546 3.91142 3.94859 Alpha virt. eigenvalues -- 4.11554 4.23623 4.53908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816235 0.527830 -0.022894 -0.037333 -0.019643 0.548050 2 C 0.527830 4.826893 0.527830 -0.039752 -0.032510 -0.039752 3 C -0.022894 0.527830 4.816235 0.548050 -0.019643 -0.037333 4 C -0.037333 -0.039752 0.548050 4.881791 0.478909 -0.049340 5 C -0.019643 -0.032510 -0.019643 0.478909 4.834214 0.478909 6 C 0.548050 -0.039752 -0.037333 -0.049340 0.478909 4.881791 7 H -0.023191 0.003798 0.000121 0.003107 -0.043684 0.363140 8 N 0.003491 0.000369 0.003491 -0.037778 0.158651 -0.037778 9 N -0.000045 0.000010 -0.000045 0.001354 -0.070837 0.001354 10 H 0.000121 0.003798 -0.023191 0.363140 -0.043684 0.003107 11 H 0.003548 -0.031959 0.366019 -0.033228 0.003564 0.000647 12 H -0.035079 0.366034 -0.035079 0.004542 0.000339 0.004542 13 H 0.366019 -0.031959 0.003548 0.000647 0.003564 -0.033228 7 8 9 10 11 12 1 C -0.023191 0.003491 -0.000045 0.000121 0.003548 -0.035079 2 C 0.003798 0.000369 0.000010 0.003798 -0.031959 0.366034 3 C 0.000121 0.003491 -0.000045 -0.023191 0.366019 -0.035079 4 C 0.003107 -0.037778 0.001354 0.363140 -0.033228 0.004542 5 C -0.043684 0.158651 -0.070837 -0.043684 0.003564 0.000339 6 C 0.363140 -0.037778 0.001354 0.003107 0.000647 0.004542 7 H 0.479380 -0.006851 0.000401 -0.000081 0.000010 -0.000109 8 N -0.006851 6.233971 0.561370 -0.006851 -0.000100 -0.000001 9 N 0.000401 0.561370 6.524637 0.000401 -0.000000 -0.000000 10 H -0.000081 -0.006851 0.000401 0.479380 -0.004108 -0.000109 11 H 0.000010 -0.000100 -0.000000 -0.004108 0.478172 -0.004118 12 H -0.000109 -0.000001 -0.000000 -0.000109 -0.004118 0.480932 13 H -0.004108 -0.000100 -0.000000 0.000010 -0.000113 -0.004118 13 1 C 0.366019 2 C -0.031959 3 C 0.003548 4 C 0.000647 5 C 0.003564 6 C -0.033228 7 H -0.004108 8 N -0.000100 9 N -0.000000 10 H 0.000010 11 H -0.000113 12 H -0.004118 13 H 0.478172 Mulliken charges: 1 1 C -0.127108 2 C -0.080630 3 C -0.127108 4 C -0.084108 5 C 0.271853 6 C -0.084108 7 H 0.228068 8 N 0.128115 9 N -0.018600 10 H 0.228068 11 H 0.221666 12 H 0.222224 13 H 0.221666 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094558 2 C 0.141594 3 C 0.094558 4 C 0.143960 5 C 0.271853 6 C 0.143960 8 N 0.128115 9 N -0.018600 Electronic spatial extent (au): = 869.5821 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5109 Tot= 0.5109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0059 YY= -31.0208 ZZ= -22.4749 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1720 YY= 1.8130 ZZ= 10.3590 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.0896 XYY= -0.0000 XXY= -0.0000 XXZ= 6.1158 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5111 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0774 YYYY= -230.7413 ZZZZ= -650.4603 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7548 XXZZ= -139.9373 YYZZ= -149.0094 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.141660740836D+02 E-N=-1.407125982463D+03 KE= 3.374899598096D+02 Symmetry A1 KE= 2.457413165758D+02 Symmetry A2 KE= 2.290552130245D+00 Symmetry B1 KE= 7.976409993896D+00 Symmetry B2 KE= 8.148168110965D+01 B after Tr= 0.048161 0.000000 -0.027806 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 N,8,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.4028797 B2=1.4028797 B3=1.38643675 B4=1.41127222 B5=1.41127222 B6=1.08461831 B7=1.3748331 B8=1.11545425 B9=1.08461831 B10=1.08479083 B11=1.08575514 B12=1.08479083 A1=121.45211353 A2=120.22125339 A3=117.00397878 A4=124.09742214 A5=120.90999062 A6=117.95128893 A7=148.52495663 A8=122.0860306 A9=120.2851217 A10=119.27394324 A11=120.2851217 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C6H5N2(1+)\BESSELMAN\30-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H5N2(+1) pheny l diazonium\\1,1\C,0.050641451,0.,-0.0177684342\C,0.0684183804,0.,1.38 49986295\C,1.2743618284,0.,2.1017774341\C,2.4863480948,0.,1.4285047197 \C,2.4358963345,0.,0.0181345956\C,1.2397058586,0.,-0.7307429727\H,1.26 12606006,0.,-1.815147082\N,3.6265367223,0.,-0.6692819526\N,4.592548437 7,0.,-1.2270090764\H,3.4362469724,0.,1.9520398203\H,1.2660136116,0.,3. 1865361361\H,-0.8718731543,0.,1.9278762001\H,-0.8929612503,0.,-0.55291 80175\\Version=ES64L-G16RevC.01\State=1-A1\HF=-340.8471898\RMSD=6.606e -09\RMSF=5.149e-05\Dipole=0.1740662,0.,-0.1004972\Quadrupole=6.1132163 ,-9.0495842,2.9363679,0.,-2.7512314,0.\PG=C02V [C2(H1C1C1N1N1),SGV(C4H 4)]\\@ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 16:42:12 2020. 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-13362/556555/Gau-2533.chk" --------------------------- C6H5N2(+1) phenyl diazonium --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.050641451,0.,-0.0177684342 C,0,0.0684183804,0.,1.3849986295 C,0,1.2743618284,0.,2.1017774341 C,0,2.4863480948,0.,1.4285047197 C,0,2.4358963345,0.,0.0181345956 C,0,1.2397058586,0.,-0.7307429727 H,0,1.2612606006,0.,-1.815147082 N,0,3.6265367223,0.,-0.6692819526 N,0,4.5925484377,0.,-1.2270090764 H,0,3.4362469724,0.,1.9520398203 H,0,1.2660136116,0.,3.1865361361 H,0,-0.8718731543,0.,1.9278762001 H,0,-0.8929612503,0.,-0.5529180175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3864 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4029 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3864 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4113 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4113 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3748 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1155 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2213 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.2851 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.4936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4521 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2739 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 119.2739 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2213 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.2851 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.4936 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.004 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.086 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.91 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.0974 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 117.9513 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.9513 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.004 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.086 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.91 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 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 0.050641 -0.000000 -0.017768 2 6 0 0.068418 -0.000000 1.384999 3 6 0 1.274362 0.000000 2.101777 4 6 0 2.486348 0.000000 1.428505 5 6 0 2.435896 0.000000 0.018135 6 6 0 1.239706 -0.000000 -0.730743 7 1 0 1.261261 -0.000000 -1.815147 8 7 0 3.626537 0.000000 -0.669282 9 7 0 4.592548 0.000000 -1.227009 10 1 0 3.436247 0.000000 1.952040 11 1 0 1.266014 0.000000 3.186536 12 1 0 -0.871873 -0.000000 1.927876 13 1 0 -0.892961 -0.000000 -0.552918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402880 0.000000 3 C 2.447441 1.402880 0.000000 4 C 2.832732 2.418321 1.386437 0.000000 5 C 2.385525 2.733728 2.385525 1.411272 0.000000 6 C 1.386437 2.418321 2.832732 2.493284 1.411272 7 H 2.167065 3.415231 3.916946 3.467292 2.177313 8 N 3.634762 4.108561 3.634762 2.387622 1.374833 9 N 4.700126 5.224015 4.700126 3.389371 2.490287 10 H 3.916946 3.415231 2.167065 1.084618 2.177313 11 H 3.427054 2.163278 1.084791 2.140068 3.377483 12 H 2.153269 1.085755 2.153269 3.395147 3.819483 13 H 1.084791 2.163278 3.427054 3.917367 3.377483 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 N 2.387622 2.628220 0.000000 9 N 3.389371 3.382807 1.115454 0.000000 10 H 3.467292 4.349973 2.628220 3.382807 0.000000 11 H 3.917367 5.001685 4.520996 5.526773 2.496777 12 H 3.395147 4.308188 5.194316 6.309771 4.308188 13 H 2.140068 2.496777 4.520996 5.526773 5.001685 11 12 13 11 H 0.000000 12 H 2.480884 0.000000 13 H 4.317950 2.480884 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.223720 -1.482781 2 6 0 0.000000 0.000000 -2.168769 3 6 0 -0.000000 -1.223720 -1.482781 4 6 0 -0.000000 -1.246642 -0.096534 5 6 0 -0.000000 0.000000 0.564959 6 6 0 0.000000 1.246642 -0.096534 7 1 0 0.000000 2.174986 0.464335 8 7 0 -0.000000 0.000000 1.939792 9 7 0 -0.000000 0.000000 3.055246 10 1 0 -0.000000 -2.174986 0.464335 11 1 0 -0.000000 -2.158975 -2.032390 12 1 0 0.000000 0.000000 -3.254524 13 1 0 0.000000 2.158975 -2.032390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4831742 1.6007327 1.2390191 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1660740836 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.10D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556555/Gau-2533.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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. SCF Done: E(RB3LYP) = -340.847189821 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.10262138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111 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=47718900. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 9.27D-15 3.33D-09 XBig12= 2.48D+02 1.33D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.27D-15 3.33D-09 XBig12= 4.80D+01 1.70D+00. 30 vectors produced by pass 2 Test12= 9.27D-15 3.33D-09 XBig12= 1.15D+00 2.26D-01. 30 vectors produced by pass 3 Test12= 9.27D-15 3.33D-09 XBig12= 6.81D-03 1.92D-02. 30 vectors produced by pass 4 Test12= 9.27D-15 3.33D-09 XBig12= 2.47D-05 9.10D-04. 29 vectors produced by pass 5 Test12= 9.27D-15 3.33D-09 XBig12= 3.55D-08 3.19D-05. 10 vectors produced by pass 6 Test12= 9.27D-15 3.33D-09 XBig12= 3.68D-11 7.62D-07. 2 vectors produced by pass 7 Test12= 9.27D-15 3.33D-09 XBig12= 3.08D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 30 vectors. Isotropic polarizability for W= 0.000000 71.43 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.73515 -14.69783 -10.47908 -10.41780 -10.41780 Alpha occ. eigenvalues -- -10.39933 -10.39164 -10.39162 -1.38136 -1.11288 Alpha occ. eigenvalues -- -1.02481 -0.96136 -0.89743 -0.82574 -0.77224 Alpha occ. eigenvalues -- -0.73322 -0.72418 -0.70802 -0.68964 -0.64952 Alpha occ. eigenvalues -- -0.63636 -0.63102 -0.57410 -0.56196 -0.55130 Alpha occ. eigenvalues -- -0.46947 -0.45840 Alpha virt. eigenvalues -- -0.29607 -0.28143 -0.20217 -0.17475 -0.09905 Alpha virt. eigenvalues -- -0.03904 -0.03298 -0.02634 -0.00472 0.01815 Alpha virt. eigenvalues -- 0.01884 0.06684 0.10743 0.12461 0.14960 Alpha virt. eigenvalues -- 0.17221 0.25264 0.29989 0.31297 0.32502 Alpha virt. eigenvalues -- 0.35744 0.35812 0.37394 0.39208 0.40186 Alpha virt. eigenvalues -- 0.40876 0.42233 0.43036 0.44164 0.47087 Alpha virt. eigenvalues -- 0.49453 0.49699 0.50083 0.56436 0.59380 Alpha virt. eigenvalues -- 0.62155 0.65194 0.66022 0.66827 0.68836 Alpha virt. eigenvalues -- 0.70414 0.70966 0.74578 0.76978 0.79355 Alpha virt. eigenvalues -- 0.84137 0.93467 0.93589 0.98182 0.99767 Alpha virt. eigenvalues -- 1.02661 1.09101 1.16278 1.18765 1.20967 Alpha virt. eigenvalues -- 1.23003 1.23958 1.25099 1.26326 1.28438 Alpha virt. eigenvalues -- 1.28605 1.29891 1.49691 1.58384 1.59995 Alpha virt. eigenvalues -- 1.60119 1.67503 1.68205 1.70848 1.72825 Alpha virt. eigenvalues -- 1.74570 1.76761 1.82813 1.87899 1.89583 Alpha virt. eigenvalues -- 1.94366 1.95376 1.95599 2.06409 2.09558 Alpha virt. eigenvalues -- 2.10499 2.26186 2.28535 2.33650 2.39270 Alpha virt. eigenvalues -- 2.43442 2.46536 2.49397 2.52942 2.55721 Alpha virt. eigenvalues -- 2.58470 2.68728 2.94513 2.97122 3.17066 Alpha virt. eigenvalues -- 3.31514 3.83973 3.89546 3.91142 3.94859 Alpha virt. eigenvalues -- 4.11554 4.23623 4.53908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816235 0.527830 -0.022894 -0.037333 -0.019643 0.548050 2 C 0.527830 4.826893 0.527830 -0.039752 -0.032510 -0.039752 3 C -0.022894 0.527830 4.816235 0.548050 -0.019643 -0.037333 4 C -0.037333 -0.039752 0.548050 4.881791 0.478909 -0.049340 5 C -0.019643 -0.032510 -0.019643 0.478909 4.834214 0.478909 6 C 0.548050 -0.039752 -0.037333 -0.049340 0.478909 4.881791 7 H -0.023191 0.003798 0.000121 0.003107 -0.043684 0.363140 8 N 0.003491 0.000369 0.003491 -0.037778 0.158651 -0.037778 9 N -0.000045 0.000010 -0.000045 0.001354 -0.070837 0.001354 10 H 0.000121 0.003798 -0.023191 0.363140 -0.043684 0.003107 11 H 0.003548 -0.031959 0.366019 -0.033228 0.003564 0.000647 12 H -0.035079 0.366034 -0.035079 0.004542 0.000339 0.004542 13 H 0.366019 -0.031959 0.003548 0.000647 0.003564 -0.033228 7 8 9 10 11 12 1 C -0.023191 0.003491 -0.000045 0.000121 0.003548 -0.035079 2 C 0.003798 0.000369 0.000010 0.003798 -0.031959 0.366034 3 C 0.000121 0.003491 -0.000045 -0.023191 0.366019 -0.035079 4 C 0.003107 -0.037778 0.001354 0.363140 -0.033228 0.004542 5 C -0.043684 0.158651 -0.070837 -0.043684 0.003564 0.000339 6 C 0.363140 -0.037778 0.001354 0.003107 0.000647 0.004542 7 H 0.479380 -0.006851 0.000401 -0.000081 0.000010 -0.000109 8 N -0.006851 6.233970 0.561370 -0.006851 -0.000100 -0.000001 9 N 0.000401 0.561370 6.524637 0.000401 -0.000000 -0.000000 10 H -0.000081 -0.006851 0.000401 0.479380 -0.004108 -0.000109 11 H 0.000010 -0.000100 -0.000000 -0.004108 0.478172 -0.004119 12 H -0.000109 -0.000001 -0.000000 -0.000109 -0.004119 0.480932 13 H -0.004108 -0.000100 -0.000000 0.000010 -0.000113 -0.004119 13 1 C 0.366019 2 C -0.031959 3 C 0.003548 4 C 0.000647 5 C 0.003564 6 C -0.033228 7 H -0.004108 8 N -0.000100 9 N -0.000000 10 H 0.000010 11 H -0.000113 12 H -0.004119 13 H 0.478172 Mulliken charges: 1 1 C -0.127108 2 C -0.080629 3 C -0.127108 4 C -0.084108 5 C 0.271853 6 C -0.084108 7 H 0.228069 8 N 0.128116 9 N -0.018600 10 H 0.228069 11 H 0.221666 12 H 0.222224 13 H 0.221666 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094558 2 C 0.141595 3 C 0.094558 4 C 0.143960 5 C 0.271853 6 C 0.143960 8 N 0.128116 9 N -0.018600 APT charges: 1 1 C -0.148208 2 C 0.207621 3 C -0.148208 4 C 0.141183 5 C -0.285432 6 C 0.141183 7 H 0.104267 8 N 0.818120 9 N -0.218337 10 H 0.104267 11 H 0.094856 12 H 0.093832 13 H 0.094856 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053352 2 C 0.301453 3 C -0.053352 4 C 0.245450 5 C -0.285432 6 C 0.245450 8 N 0.818120 9 N -0.218337 Electronic spatial extent (au): = 869.5821 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5109 Tot= 0.5109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0059 YY= -31.0208 ZZ= -22.4749 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1720 YY= 1.8130 ZZ= 10.3590 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.0897 XYY= -0.0000 XXY= 0.0000 XXZ= 6.1158 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5111 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0774 YYYY= -230.7413 ZZZZ= -650.4603 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7548 XXZZ= -139.9373 YYZZ= -149.0094 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.141660740836D+02 E-N=-1.407125985520D+03 KE= 3.374899607395D+02 Symmetry A1 KE= 2.457413168185D+02 Symmetry A2 KE= 2.290552234744D+00 Symmetry B1 KE= 7.976410149622D+00 Symmetry B2 KE= 8.148168153665D+01 Exact polarizability: 25.135 -0.000 71.068 0.000 -0.000 118.073 Approx polarizability: 38.029 0.000 122.028 -0.000 -0.000 235.315 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 --- -0.3906 0.0005 0.0006 0.0008 2.4201 3.3130 Low frequencies --- 146.5570 178.9475 390.7947 Diagonal vibrational polarizability: 5.0608611 1.2427966 6.2483484 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 B1 B2 B1 Frequencies -- 146.5570 178.9475 390.7947 Red. masses -- 5.6710 6.8362 4.1457 Frc consts -- 0.0718 0.1290 0.3730 IR Inten -- 0.0866 0.5649 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.03 0.15 -0.14 -0.00 -0.00 2 6 0.27 0.00 -0.00 -0.00 0.11 0.00 0.24 0.00 -0.00 3 6 0.06 0.00 -0.00 -0.00 0.03 -0.15 -0.14 0.00 -0.00 4 6 -0.23 -0.00 -0.00 0.00 -0.17 -0.15 -0.13 -0.00 0.00 5 6 -0.30 -0.00 0.00 0.00 -0.25 -0.00 0.22 -0.00 0.00 6 6 -0.23 -0.00 0.00 0.00 -0.17 0.15 -0.13 -0.00 -0.00 7 1 -0.33 -0.00 0.00 -0.00 -0.25 0.28 -0.30 -0.00 -0.00 8 7 -0.05 -0.00 0.00 0.00 -0.12 -0.00 0.26 0.00 0.00 9 7 0.35 0.00 0.00 -0.00 0.49 -0.00 -0.15 -0.00 0.00 10 1 -0.33 -0.00 -0.00 0.00 -0.25 -0.28 -0.30 -0.00 -0.00 11 1 0.16 0.00 -0.00 -0.00 0.10 -0.28 -0.32 0.00 -0.00 12 1 0.58 0.00 -0.00 -0.00 0.25 0.00 0.59 0.00 -0.00 13 1 0.16 0.00 0.00 -0.00 0.10 0.28 -0.32 -0.00 0.00 4 5 6 A2 A1 B2 Frequencies -- 393.8881 462.8781 550.2636 Red. masses -- 2.9054 8.5721 7.9994 Frc consts -- 0.2656 1.0821 1.4271 IR Inten -- 0.0000 5.8822 0.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 -0.12 -0.18 -0.00 0.09 -0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.37 -0.00 0.13 0.00 3 6 -0.21 -0.00 0.00 -0.00 0.12 -0.18 0.00 0.09 0.02 4 6 0.20 -0.00 0.00 0.00 0.13 -0.13 -0.00 -0.28 0.04 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.19 -0.00 -0.19 -0.00 6 6 -0.20 -0.00 0.00 -0.00 -0.13 -0.13 0.00 -0.28 -0.04 7 1 -0.48 -0.00 0.00 -0.00 -0.01 -0.33 0.00 -0.37 0.12 8 7 -0.00 0.00 -0.00 0.00 0.00 0.37 0.00 0.56 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.40 -0.00 -0.17 -0.00 10 1 0.48 0.00 0.00 0.00 0.01 -0.33 -0.00 -0.37 -0.12 11 1 -0.43 -0.00 -0.00 -0.00 0.03 -0.03 0.00 0.19 -0.15 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.37 -0.00 0.06 0.00 13 1 0.43 0.00 0.00 0.00 -0.03 -0.03 -0.00 0.19 0.15 7 8 9 B1 B2 B1 Frequencies -- 556.7792 627.0464 661.3265 Red. masses -- 6.2660 7.0413 2.4709 Frc consts -- 1.1445 1.6312 0.6367 IR Inten -- 12.8569 0.2438 19.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.00 0.00 -0.24 0.29 -0.17 0.00 -0.00 2 6 -0.12 -0.00 0.00 0.00 -0.12 0.00 0.12 0.00 0.00 3 6 0.10 -0.00 0.00 0.00 -0.24 -0.29 -0.17 -0.00 -0.00 4 6 -0.05 0.00 0.00 -0.00 0.12 -0.25 0.14 -0.00 0.00 5 6 -0.38 0.00 -0.00 -0.00 0.10 0.00 -0.16 -0.00 -0.00 6 6 -0.05 0.00 -0.00 0.00 0.12 0.25 0.14 0.00 -0.00 7 1 0.30 0.00 -0.00 0.00 0.19 0.15 0.51 0.00 0.00 8 7 0.46 -0.00 -0.00 0.00 0.27 -0.00 -0.03 0.00 0.00 9 7 -0.20 0.00 -0.00 -0.00 -0.06 -0.00 0.01 -0.00 0.00 10 1 0.30 0.00 0.00 -0.00 0.19 -0.15 0.51 0.00 0.00 11 1 0.44 -0.00 0.00 -0.00 -0.30 -0.20 -0.04 -0.00 -0.00 12 1 -0.09 -0.00 0.00 -0.00 0.31 0.00 0.58 -0.00 0.00 13 1 0.44 0.00 -0.00 -0.00 -0.30 0.20 -0.04 0.00 -0.00 10 11 12 B1 A1 A2 Frequencies -- 771.1549 772.3338 836.1575 Red. masses -- 1.4087 6.2089 1.2556 Frc consts -- 0.4936 2.1821 0.5172 IR Inten -- 57.2098 0.0210 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.00 0.27 -0.14 -0.05 -0.00 0.00 2 6 -0.08 -0.00 0.00 -0.00 -0.00 0.24 -0.00 -0.00 -0.00 3 6 -0.02 -0.00 -0.00 0.00 -0.27 -0.14 0.05 0.00 0.00 4 6 -0.08 0.00 -0.00 0.00 -0.23 -0.11 0.09 0.00 0.00 5 6 0.12 -0.00 0.00 0.00 0.00 -0.14 -0.00 0.00 0.00 6 6 -0.08 -0.00 0.00 -0.00 0.23 -0.11 -0.09 -0.00 0.00 7 1 0.28 -0.00 0.00 0.00 0.16 0.03 0.57 -0.00 0.00 8 7 -0.03 0.00 0.00 -0.00 -0.00 0.17 0.00 0.00 -0.00 9 7 0.01 0.00 0.00 0.00 -0.00 0.21 -0.00 -0.00 -0.00 10 1 0.28 0.00 -0.00 -0.00 -0.16 0.03 -0.57 -0.00 0.00 11 1 0.55 -0.00 -0.00 -0.00 -0.09 -0.45 -0.40 0.00 0.00 12 1 0.45 0.00 0.00 -0.00 -0.00 0.24 -0.00 0.00 -0.00 13 1 0.55 0.00 0.00 0.00 0.09 -0.45 0.40 0.00 0.00 13 14 15 B1 A2 A1 Frequencies -- 964.8811 998.6513 1010.6155 Red. masses -- 1.2964 1.3505 6.1839 Frc consts -- 0.7111 0.7935 3.7212 IR Inten -- 1.5166 0.0000 4.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 0.10 -0.00 0.00 0.00 0.06 -0.03 2 6 0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.38 3 6 0.03 -0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.06 -0.03 4 6 -0.09 0.00 -0.00 0.07 -0.00 0.00 0.00 0.35 -0.18 5 6 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 6 6 -0.09 -0.00 -0.00 -0.07 0.00 0.00 -0.00 -0.35 -0.18 7 1 0.57 -0.00 -0.00 0.38 0.00 0.00 0.00 -0.40 -0.15 8 7 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.57 0.00 -0.00 -0.38 -0.00 0.00 -0.00 0.40 -0.15 11 1 -0.22 -0.00 -0.00 0.59 0.00 -0.00 0.00 -0.05 -0.03 12 1 -0.46 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.40 13 1 -0.22 0.00 0.00 -0.59 -0.00 -0.00 -0.00 0.05 -0.03 16 17 18 A1 B1 B2 Frequencies -- 1040.0719 1041.3974 1124.4495 Red. masses -- 2.3142 1.3679 1.5322 Frc consts -- 1.4750 0.8740 1.1414 IR Inten -- 0.1718 0.2390 4.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 -0.02 0.09 -0.00 0.00 -0.00 -0.06 0.05 2 6 -0.00 -0.00 -0.15 -0.13 0.00 0.00 -0.00 0.10 -0.00 3 6 0.00 -0.20 -0.02 0.09 0.00 0.00 0.00 -0.06 -0.05 4 6 0.00 0.07 0.05 -0.02 -0.00 -0.00 0.00 -0.05 0.09 5 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.05 0.00 6 6 -0.00 -0.07 0.05 -0.02 0.00 -0.00 0.00 -0.05 -0.09 7 1 0.00 -0.25 0.35 0.13 0.00 -0.00 -0.00 0.17 -0.48 8 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 9 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 0.25 0.35 0.13 -0.00 -0.00 -0.00 0.17 0.48 11 1 -0.00 -0.40 0.29 -0.47 0.00 -0.00 0.00 0.06 -0.27 12 1 0.00 -0.00 -0.17 0.70 -0.00 0.00 -0.00 0.53 -0.00 13 1 -0.00 0.40 0.29 -0.47 -0.00 -0.00 0.00 0.06 0.27 19 20 21 A1 B2 A1 Frequencies -- 1143.4107 1211.5320 1221.0087 Red. masses -- 3.7207 1.0966 1.2554 Frc consts -- 2.8660 0.9484 1.1027 IR Inten -- 136.6288 1.2253 0.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.05 0.00 -0.03 -0.03 -0.00 0.01 0.06 2 6 -0.00 -0.00 0.01 -0.00 0.07 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.09 -0.05 0.00 -0.03 0.03 -0.00 -0.01 0.06 4 6 0.00 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 5 6 0.00 -0.00 0.44 -0.00 -0.01 0.00 0.00 0.00 -0.09 6 6 0.00 0.06 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.05 7 1 -0.00 0.35 -0.49 0.00 -0.09 0.14 0.00 0.21 -0.38 8 7 -0.00 0.00 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.01 9 7 0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.02 10 1 -0.00 -0.35 -0.49 0.00 -0.09 -0.14 0.00 -0.21 -0.38 11 1 0.00 -0.09 -0.06 -0.00 -0.26 0.42 -0.00 -0.26 0.48 12 1 0.00 -0.00 0.01 0.00 0.67 -0.00 -0.00 0.00 0.01 13 1 -0.00 0.09 -0.06 -0.00 -0.26 -0.42 0.00 0.26 0.48 22 23 24 B2 B2 B2 Frequencies -- 1359.5496 1385.3770 1500.4140 Red. masses -- 1.4739 5.1184 2.3393 Frc consts -- 1.6052 5.7879 3.1028 IR Inten -- 0.2637 22.2613 24.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.05 0.00 -0.10 -0.18 0.00 -0.01 -0.16 2 6 -0.00 -0.01 -0.00 -0.00 0.27 -0.00 0.00 -0.10 0.00 3 6 0.00 -0.05 0.05 0.00 -0.10 0.18 -0.00 -0.01 0.16 4 6 -0.00 -0.02 0.03 -0.00 -0.14 -0.25 0.00 0.07 -0.10 5 6 -0.00 0.17 -0.00 -0.00 0.23 0.00 0.00 -0.17 0.00 6 6 0.00 -0.02 -0.03 -0.00 -0.14 0.25 -0.00 0.07 0.10 7 1 -0.00 -0.31 0.45 0.00 0.22 -0.33 -0.00 0.22 -0.10 8 7 0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 9 7 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 10 1 0.00 -0.31 -0.45 0.00 0.22 0.33 -0.00 0.22 0.10 11 1 -0.00 0.18 -0.35 0.00 -0.04 0.09 0.00 0.29 -0.33 12 1 -0.00 0.23 -0.00 0.00 -0.54 -0.00 0.00 0.62 0.00 13 1 0.00 0.18 0.35 -0.00 -0.04 -0.09 -0.00 0.29 0.33 25 26 27 A1 B2 A1 Frequencies -- 1502.9404 1614.0458 1621.3592 Red. masses -- 1.8928 4.8403 4.9728 Frc consts -- 2.5191 7.4293 7.7021 IR Inten -- 1.1109 0.4987 114.3174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.05 -0.00 -0.20 -0.04 -0.00 0.08 0.30 2 6 0.00 0.00 0.07 -0.00 0.36 -0.00 -0.00 -0.00 -0.16 3 6 -0.00 0.09 -0.05 -0.00 -0.20 0.04 -0.00 -0.08 0.30 4 6 0.00 -0.10 -0.10 0.00 0.17 0.10 0.00 -0.04 -0.25 5 6 0.00 0.00 0.11 0.00 -0.25 0.00 0.00 0.00 0.08 6 6 0.00 0.10 -0.10 0.00 0.17 -0.10 0.00 0.04 -0.25 7 1 -0.00 -0.23 0.45 -0.00 -0.05 0.29 -0.00 -0.25 0.20 8 7 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.02 9 7 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 10 1 -0.00 0.23 0.45 -0.00 -0.05 -0.29 -0.00 0.25 0.20 11 1 0.00 -0.17 0.41 0.00 -0.07 -0.22 0.00 0.31 -0.33 12 1 -0.00 -0.00 0.09 -0.00 -0.61 -0.00 0.00 0.00 -0.19 13 1 0.00 0.17 0.41 0.00 -0.07 0.22 0.00 -0.31 -0.33 28 29 30 A1 A1 B2 Frequencies -- 2349.5982 3223.5819 3232.2266 Red. masses -- 13.9332 1.0897 1.0903 Frc consts -- 45.3198 6.6715 6.7110 IR Inten -- 278.9707 0.2168 0.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 -0.04 0.02 2 6 0.00 0.00 -0.01 -0.00 -0.00 -0.07 0.00 0.00 0.00 3 6 -0.00 -0.01 0.02 0.00 0.03 0.02 -0.00 -0.04 -0.02 4 6 -0.00 -0.02 -0.04 0.00 -0.01 0.01 -0.00 0.03 -0.02 5 6 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.02 -0.04 0.00 0.01 0.01 0.00 0.03 0.02 7 1 0.00 -0.03 0.04 -0.00 -0.15 -0.09 -0.00 -0.37 -0.22 8 7 0.00 0.00 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 -0.67 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.03 0.04 -0.00 0.15 -0.09 0.00 -0.37 0.22 11 1 -0.00 0.01 -0.01 -0.00 -0.35 -0.21 0.00 0.48 0.28 12 1 -0.00 -0.00 -0.01 -0.00 0.00 0.78 0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.01 -0.00 0.35 -0.21 -0.00 0.48 -0.28 31 32 33 A1 B2 A1 Frequencies -- 3234.9835 3242.4836 3244.4928 Red. masses -- 1.0932 1.0968 1.0992 Frc consts -- 6.7406 6.7939 6.8173 IR Inten -- 4.7153 10.7243 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.03 0.02 -0.00 0.04 -0.02 2 6 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.03 3 6 -0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.04 -0.02 4 6 -0.00 0.04 -0.02 0.00 -0.04 0.03 0.00 -0.03 0.02 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.04 -0.02 -0.00 -0.04 -0.03 -0.00 0.03 0.02 7 1 0.00 0.45 0.27 0.00 0.48 0.29 -0.00 -0.38 -0.23 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.45 0.27 -0.00 0.48 -0.29 -0.00 0.38 -0.23 11 1 0.00 0.25 0.14 0.00 0.37 0.22 0.00 0.43 0.25 12 1 -0.00 0.00 0.53 0.00 -0.00 0.00 -0.00 -0.00 0.32 13 1 0.00 -0.25 0.14 -0.00 0.37 -0.22 0.00 -0.43 0.25 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 105.04527 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 329.141688 1127.446978 1456.588667 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26315 0.07682 0.05946 Rotational constants (GHZ): 5.48317 1.60073 1.23902 Zero-point vibrational energy 260876.8 (Joules/Mol) 62.35106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.86 257.47 562.27 566.72 665.98 (Kelvin) 791.71 801.08 902.18 951.50 1109.52 1111.22 1203.04 1388.25 1436.84 1454.05 1496.43 1498.34 1617.83 1645.11 1743.12 1756.76 1956.09 1993.25 2158.76 2162.40 2322.25 2332.77 3380.55 4638.02 4650.45 4654.42 4665.21 4668.10 Zero-point correction= 0.099363 (Hartree/Particle) Thermal correction to Energy= 0.105503 Thermal correction to Enthalpy= 0.106447 Thermal correction to Gibbs Free Energy= 0.069740 Sum of electronic and zero-point Energies= -340.747827 Sum of electronic and thermal Energies= -340.741687 Sum of electronic and thermal Enthalpies= -340.740742 Sum of electronic and thermal Free Energies= -340.777450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.204 23.384 77.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.865 Rotational 0.889 2.981 26.405 Vibrational 64.427 17.422 10.988 Vibration 1 0.617 1.906 2.716 Vibration 2 0.629 1.868 2.339 Vibration 3 0.758 1.490 0.997 Vibration 4 0.761 1.483 0.985 Vibration 5 0.821 1.332 0.758 Vibration 6 0.906 1.139 0.544 Vibration 7 0.912 1.125 0.530 Q Log10(Q) Ln(Q) Total Bot 0.835484D-32 -32.078062 -73.862467 Total V=0 0.422262D+14 13.625582 31.374061 Vib (Bot) 0.150036D-44 -44.823804 -103.210623 Vib (Bot) 1 0.138491D+01 0.141421 0.325634 Vib (Bot) 2 0.112281D+01 0.050304 0.115830 Vib (Bot) 3 0.459138D+00 -0.338057 -0.778405 Vib (Bot) 4 0.454519D+00 -0.342448 -0.788515 Vib (Bot) 5 0.366581D+00 -0.435830 -1.003536 Vib (Bot) 6 0.285122D+00 -0.544969 -1.254836 Vib (Bot) 7 0.280020D+00 -0.552811 -1.272894 Vib (V=0) 0.758297D+01 0.879840 2.025905 Vib (V=0) 1 0.197240D+01 0.294996 0.679253 Vib (V=0) 2 0.172910D+01 0.237821 0.547602 Vib (V=0) 3 0.117883D+01 0.071450 0.164521 Vib (V=0) 4 0.117571D+01 0.070301 0.161875 Vib (V=0) 5 0.111999D+01 0.049212 0.113315 Vib (V=0) 6 0.107558D+01 0.031644 0.072862 Vib (V=0) 7 0.107307D+01 0.030629 0.070525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423174D+08 7.626519 17.560708 Rotational 0.131590D+06 5.119224 11.787448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074416 -0.000000000 -0.000091886 2 6 -0.000054131 0.000000000 0.000031252 3 6 0.000116784 -0.000000000 -0.000018503 4 6 -0.000153910 0.000000000 -0.000092638 5 6 -0.000031184 -0.000000000 0.000018004 6 6 0.000003272 0.000000000 0.000179609 7 1 -0.000018561 -0.000000000 -0.000036117 8 7 -0.000025172 0.000000000 0.000014533 9 7 0.000014845 0.000000000 -0.000008571 10 1 0.000021998 -0.000000000 0.000034133 11 1 0.000019564 0.000000000 -0.000006958 12 1 0.000016271 -0.000000000 -0.000009394 13 1 0.000015808 0.000000000 -0.000013464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179609 RMS 0.000051480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109408 RMS 0.000031057 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 --- 0.01547 0.01620 0.01787 0.02308 0.02310 Eigenvalues --- 0.02456 0.02785 0.02799 0.02954 0.07588 Eigenvalues --- 0.08135 0.11268 0.11609 0.11897 0.12684 Eigenvalues --- 0.12801 0.16674 0.17369 0.19329 0.19597 Eigenvalues --- 0.30169 0.32091 0.36685 0.36721 0.36877 Eigenvalues --- 0.36926 0.36985 0.42030 0.42744 0.45197 Eigenvalues --- 0.46478 0.51998 1.43344 Angle between quadratic step and forces= 31.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014670 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.84D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 0.00003 0.00000 0.00009 0.00009 2.65115 R2 2.61999 -0.00011 0.00000 -0.00022 -0.00022 2.61977 R3 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R4 2.65106 0.00003 0.00000 0.00009 0.00009 2.65115 R5 2.05178 -0.00002 0.00000 -0.00006 -0.00006 2.05172 R6 2.61999 -0.00011 0.00000 -0.00022 -0.00022 2.61977 R7 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 R8 2.66692 -0.00009 0.00000 -0.00022 -0.00022 2.66670 R9 2.04963 0.00004 0.00000 0.00011 0.00011 2.04974 R10 2.66692 -0.00009 0.00000 -0.00022 -0.00022 2.66670 R11 2.59806 -0.00001 0.00000 -0.00004 -0.00004 2.59802 R12 2.04963 0.00004 0.00000 0.00011 0.00011 2.04974 R13 2.10790 0.00002 0.00000 0.00001 0.00001 2.10791 A1 2.09826 -0.00001 0.00000 -0.00000 -0.00000 2.09826 A2 2.09937 0.00002 0.00000 0.00014 0.00014 2.09951 A3 2.08556 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A4 2.11974 -0.00004 0.00000 -0.00020 -0.00020 2.11954 A5 2.08172 0.00002 0.00000 0.00010 0.00010 2.08182 A6 2.08172 0.00002 0.00000 0.00010 0.00010 2.08182 A7 2.09826 -0.00001 0.00000 -0.00000 -0.00000 2.09826 A8 2.09937 0.00002 0.00000 0.00014 0.00014 2.09951 A9 2.08556 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A10 2.04210 0.00004 0.00000 0.00019 0.00019 2.04230 A11 2.13080 -0.00004 0.00000 -0.00028 -0.00028 2.13052 A12 2.11028 0.00000 0.00000 0.00009 0.00009 2.11037 A13 2.16591 -0.00001 0.00000 -0.00019 -0.00019 2.16572 A14 2.05864 0.00001 0.00000 0.00009 0.00009 2.05873 A15 2.05864 0.00001 0.00000 0.00009 0.00009 2.05873 A16 2.04210 0.00004 0.00000 0.00019 0.00019 2.04230 A17 2.13080 -0.00004 0.00000 -0.00028 -0.00028 2.13052 A18 2.11028 0.00000 0.00000 0.00009 0.00009 2.11037 A19 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-8.215001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3864 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3864 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4113 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3748 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2213 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2851 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4521 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2739 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.2739 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2213 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.2851 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.086 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.91 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0974 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9513 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9513 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.004 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.086 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.91 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -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 0.200992D+00 0.510870D+00 0.170408D+01 x 0.174064D+00 0.442427D+00 0.147578D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.100496D+00 -0.255435D+00 -0.852040D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714255D+02 0.105842D+02 0.117765D+02 aniso 0.804887D+02 0.119272D+02 0.132708D+02 xx 0.106322D+03 0.157553D+02 0.175301D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251349D+02 0.372461D+01 0.414419D+01 zx -0.203538D+02 -0.301612D+01 -0.335588D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.828195D+02 0.122726D+02 0.136551D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01877029 0.00000000 0.09966605 6 2.33126666 0.00000000 -1.19666389 6 4.64376302 -0.00000000 0.09966605 6 4.68707906 -0.00000000 2.71929369 6 2.33126666 0.00000000 3.96933346 6 -0.02454574 0.00000000 2.71929369 1 -1.77886191 0.00000000 3.77918251 7 2.33126666 0.00000000 6.56739148 7 2.33126666 0.00000000 8.67529451 1 6.44139523 -0.00000000 3.77918251 1 6.41113786 -0.00000000 -0.93894466 1 2.33126666 0.00000000 -3.24844374 1 -1.74860454 0.00000000 -0.93894466 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200992D+00 0.510870D+00 0.170408D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.200992D+00 0.510870D+00 0.170408D+01 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 0.714255D+02 0.105842D+02 0.117765D+02 aniso 0.804887D+02 0.119272D+02 0.132708D+02 xx 0.710682D+02 0.105312D+02 0.117176D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251349D+02 0.372461D+01 0.414419D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118073D+03 0.174966D+02 0.194676D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C6H5N2(1+)\BESSELMAN\30-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C6H5N2(+1) phenyl diazonium\\1,1\C,0.050641451,0.,-0.017768434 2\C,0.0684183804,0.,1.3849986295\C,1.2743618284,0.,2.1017774341\C,2.48 63480948,0.,1.4285047197\C,2.4358963345,0.,0.0181345956\C,1.2397058586 ,0.,-0.7307429727\H,1.2612606006,0.,-1.815147082\N,3.6265367223,0.,-0. 6692819526\N,4.5925484377,0.,-1.2270090764\H,3.4362469724,0.,1.9520398 203\H,1.2660136116,0.,3.1865361361\H,-0.8718731543,0.,1.9278762001\H,- 0.8929612503,0.,-0.5529180175\\Version=ES64L-G16RevC.01\State=1-A1\HF= -340.8471898\RMSD=3.014e-09\RMSF=5.148e-05\ZeroPoint=0.0993627\Thermal =0.1055033\ETot=-340.7416866\HTot=-340.7407424\GTot=-340.77745\Dipole= 0.174064,0.,-0.1004959\DipoleDeriv=0.0162247,0.,0.3177781,0.,-0.063530 8,0.,0.2899169,0.,-0.3973179,0.3234592,0.,-0.0474409,0.,0.0307247,0.,- 0.0474409,0.,0.2686792,-0.5570719,0.,-0.0410761,0.,-0.0635308,0.,-0.01 32149,0.,0.1759787,0.2438221,0.,0.0540101,0.,-0.0031258,0.,-0.5249241, 0.,0.1828536,-0.7702347,0.,0.5587342,0.,0.0390017,0.,0.5587342,0.,-0.1 250641,0.4020075,0.,-0.4335958,0.,-0.0031258,0.,0.1453385,0.,0.0246683 ,0.082953,0.,0.0333582,0.,0.145521,0.,0.014865,0.,0.0843272,1.5578119, 0.,-0.8317768,0.,0.2991889,0.,-0.8317768,0.,0.5973587,-0.5875073,0.,0. 3886783,0.,0.0711959,0.,0.3886783,0.,-0.1387003,0.0631024,0.,0.0034042 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A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 4 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 16:42:36 2020.