Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/99354/Gau-284634.inp" -scrdir="/scratch/webmo-1704971/99354/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 284635. 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 6-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----------------------------- C5H5N E-1-cyano-1,3-butadiene ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.309 B2 1.54 B3 1.309 B4 1.54 B5 1.1856 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 120. A2 120. A3 120. A4 152.68018 A5 120. A6 120. A7 120. A8 120. A9 120. D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 0. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.309 estimate D2E/DX2 ! ! R7 R(3,8) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,7) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(10,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A13 L(4,5,6,8,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,5,6,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 180.0 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= 46 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 6 0 1.333679 0.000000 3.388000 5 6 0 2.667358 0.000000 4.158000 6 7 0 3.694118 0.000000 4.750800 7 1 0 0.389711 0.000000 3.933000 8 1 0 2.277647 0.000000 1.534000 9 1 0 -0.943968 0.000000 1.854000 10 1 0 0.943968 0.000000 -0.545000 11 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 3.641050 2.470008 1.309000 0.000000 5 C 4.940017 3.902768 2.470008 1.540000 0.000000 6 N 6.018024 5.049009 3.565135 2.725600 1.185600 7 H 3.952261 2.652782 2.080479 1.090000 2.288733 8 H 2.746057 2.288733 1.090000 2.080479 2.652782 9 H 2.080479 1.090000 2.288733 2.746057 4.283701 10 H 1.090000 2.080479 2.652782 3.952261 5.008821 11 H 1.090000 2.080479 3.474630 4.544905 5.929577 6 7 8 9 10 6 N 0.000000 7 H 3.404100 0.000000 8 H 3.514853 3.052786 0.000000 9 H 5.468390 2.470008 3.237468 0.000000 10 H 5.967313 4.512171 2.470008 3.052786 0.000000 11 H 7.039697 4.672385 3.834194 2.399000 1.887935 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457521 2.479814 0.000000 2 6 0 -0.323894 1.825314 0.000000 3 6 0 -0.323894 0.285314 0.000000 4 6 0 0.809734 -0.369186 0.000000 5 6 0 0.809734 -1.909186 -0.000000 6 7 0 0.809734 -3.094786 -0.000000 7 1 0 1.753701 0.175814 0.000000 8 1 0 -1.267861 -0.259686 -0.000000 9 1 0 0.620074 2.370314 0.000000 10 1 0 -2.401488 1.934814 0.000000 11 1 0 -1.457521 3.569814 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1106164 1.3974971 1.3238216 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.3490072749 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.15D-05 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -248.299145436 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32840 -10.23638 -10.23219 -10.22454 -10.21128 Alpha occ. eigenvalues -- -10.19551 -0.90616 -0.84816 -0.78825 -0.64786 Alpha occ. eigenvalues -- -0.59324 -0.54122 -0.51039 -0.44226 -0.43837 Alpha occ. eigenvalues -- -0.39088 -0.38492 -0.37055 -0.34192 -0.34082 Alpha occ. eigenvalues -- -0.27695 Alpha virt. eigenvalues -- -0.07479 -0.00520 -0.00110 0.00545 0.00818 Alpha virt. eigenvalues -- 0.01549 0.04203 0.04681 0.04869 0.05440 Alpha virt. eigenvalues -- 0.06833 0.07658 0.08074 0.08784 0.10489 Alpha virt. eigenvalues -- 0.11646 0.12080 0.12474 0.12715 0.13363 Alpha virt. eigenvalues -- 0.14316 0.15514 0.17835 0.18744 0.19206 Alpha virt. eigenvalues -- 0.20011 0.20838 0.21911 0.22390 0.23491 Alpha virt. eigenvalues -- 0.24133 0.25742 0.26919 0.28373 0.32287 Alpha virt. eigenvalues -- 0.33826 0.36963 0.39198 0.46201 0.46837 Alpha virt. eigenvalues -- 0.48714 0.49853 0.49988 0.50779 0.51835 Alpha virt. eigenvalues -- 0.53570 0.57549 0.57749 0.58349 0.60759 Alpha virt. eigenvalues -- 0.61340 0.61857 0.62774 0.65202 0.65964 Alpha virt. eigenvalues -- 0.68122 0.68800 0.69270 0.70354 0.73048 Alpha virt. eigenvalues -- 0.73666 0.76323 0.78187 0.78872 0.80058 Alpha virt. eigenvalues -- 0.80341 0.81088 0.84881 0.87002 0.87475 Alpha virt. eigenvalues -- 0.88281 0.91339 0.96186 0.97256 1.01884 Alpha virt. eigenvalues -- 1.04811 1.08207 1.13271 1.15726 1.17543 Alpha virt. eigenvalues -- 1.17929 1.20650 1.23071 1.26054 1.29525 Alpha virt. eigenvalues -- 1.35105 1.36036 1.40995 1.41999 1.47563 Alpha virt. eigenvalues -- 1.51031 1.53563 1.61460 1.63534 1.67371 Alpha virt. eigenvalues -- 1.73409 1.78815 1.83230 1.87886 1.95642 Alpha virt. eigenvalues -- 2.01869 2.05266 2.06618 2.11193 2.12849 Alpha virt. eigenvalues -- 2.21532 2.29208 2.37372 2.43254 2.43807 Alpha virt. eigenvalues -- 2.52182 2.58497 2.64607 2.69121 2.72399 Alpha virt. eigenvalues -- 2.72516 2.77702 2.78159 2.78754 2.88470 Alpha virt. eigenvalues -- 2.89020 2.91127 2.92890 3.02606 3.04536 Alpha virt. eigenvalues -- 3.09900 3.15900 3.21265 3.21781 3.24519 Alpha virt. eigenvalues -- 3.25125 3.27273 3.30993 3.34407 3.35652 Alpha virt. eigenvalues -- 3.43026 3.44288 3.44811 3.46877 3.47205 Alpha virt. eigenvalues -- 3.51002 3.57741 3.64006 3.64661 3.65101 Alpha virt. eigenvalues -- 3.68912 3.72177 3.73745 3.76616 3.83558 Alpha virt. eigenvalues -- 3.88966 3.93577 4.00437 4.06425 4.09712 Alpha virt. eigenvalues -- 4.16854 4.36246 4.58484 4.78351 4.79281 Alpha virt. eigenvalues -- 4.80437 5.01162 5.08035 5.13809 5.58679 Alpha virt. eigenvalues -- 23.70984 23.74590 24.04051 24.13171 24.21171 Alpha virt. eigenvalues -- 35.76292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096362 0.575157 -0.082427 0.081874 -0.118128 0.004065 2 C 0.575157 4.864369 0.262692 0.123662 -0.159378 0.009826 3 C -0.082427 0.262692 4.771559 0.354120 0.347328 -0.033298 4 C 0.081874 0.123662 0.354120 5.390145 -0.807089 0.247729 5 C -0.118128 -0.159378 0.347328 -0.807089 6.894211 0.215800 6 N 0.004065 0.009826 -0.033298 0.247729 0.215800 6.763862 7 H 0.007689 -0.015038 -0.039725 0.414642 -0.047749 -0.000354 8 H -0.007386 -0.026144 0.373189 0.001790 -0.017123 0.002249 9 H -0.032429 0.382761 -0.026769 -0.008969 0.008384 -0.000035 10 H 0.399386 -0.048047 -0.005438 0.008191 0.002224 -0.000020 11 H 0.381420 -0.019718 0.014802 -0.000687 0.000221 -0.000001 7 8 9 10 11 1 C 0.007689 -0.007386 -0.032429 0.399386 0.381420 2 C -0.015038 -0.026144 0.382761 -0.048047 -0.019718 3 C -0.039725 0.373189 -0.026769 -0.005438 0.014802 4 C 0.414642 0.001790 -0.008969 0.008191 -0.000687 5 C -0.047749 -0.017123 0.008384 0.002224 0.000221 6 N -0.000354 0.002249 -0.000035 -0.000020 -0.000001 7 H 0.549489 0.006721 0.005649 0.000107 -0.000060 8 H 0.006721 0.548112 0.003519 0.004631 -0.000296 9 H 0.005649 0.003519 0.579925 0.007360 -0.010123 10 H 0.000107 0.004631 0.007360 0.566698 -0.035103 11 H -0.000060 -0.000296 -0.010123 -0.035103 0.563959 Mulliken charges: 1 1 C -0.305582 2 C 0.049858 3 C 0.063966 4 C 0.194591 5 C -0.318701 6 N -0.209823 7 H 0.118629 8 H 0.110737 9 H 0.090727 10 H 0.100011 11 H 0.105587 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099984 2 C 0.140585 3 C 0.174703 4 C 0.313220 5 C -0.318701 6 N -0.209823 Electronic spatial extent (au): = 832.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7340 Y= 4.7587 Z= 0.0000 Tot= 4.8150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1132 YY= -46.9491 ZZ= -38.7097 XY= 3.1232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1441 YY= -7.6918 ZZ= 0.5476 XY= 3.1232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2454 YYY= 69.6865 ZZZ= 0.0000 XYY= -14.3403 XXY= 7.1989 XXZ= 0.0000 XZZ= 0.9380 YZZ= -2.5763 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.0444 YYYY= -1031.7804 ZZZZ= -45.2576 XXXY= 158.0602 XXXZ= 0.0000 YYYX= 190.6485 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -191.8055 XXZZ= -49.2395 YYZZ= -169.1048 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 57.5379 N-N= 1.753490072749D+02 E-N=-9.269060088732D+02 KE= 2.469219382025D+02 Symmetry A' KE= 2.397519209717D+02 Symmetry A" KE= 7.170017230805D+00 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 -0.003558783 0.000000000 -0.025977591 2 6 0.039895790 -0.000000000 0.034365912 3 6 -0.038442549 0.000000000 -0.039748884 4 6 0.045680953 -0.000000000 0.053055959 5 6 0.006986658 -0.000000000 0.011105363 6 7 -0.060184999 0.000000000 -0.035002122 7 1 0.009565259 -0.000000000 0.005658382 8 1 -0.006813473 0.000000000 -0.003012610 9 1 0.006549827 -0.000000000 0.003974863 10 1 -0.006294243 0.000000000 -0.002383894 11 1 0.006615559 -0.000000000 -0.002035380 ------------------------------------------------------------------- Cartesian Forces: Max 0.060184999 RMS 0.022542971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069622782 RMS 0.018957151 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01765 0.01765 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.04528 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 Eigenvalues --- 0.64754 1.12405 RFO step: Lambda=-2.75822584D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06861058 RMS(Int)= 0.00101961 Iteration 2 RMS(Cart)= 0.00133686 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03040 0.00000 0.04502 0.04502 2.51868 R2 2.05980 -0.00426 0.00000 -0.01134 -0.01134 2.04847 R3 2.05980 -0.00471 0.00000 -0.01254 -0.01254 2.04726 R4 2.91018 -0.04139 0.00000 -0.13234 -0.13234 2.77784 R5 2.05980 -0.00368 0.00000 -0.00981 -0.00981 2.04999 R6 2.47365 0.03482 0.00000 0.05157 0.05157 2.52522 R7 2.05980 -0.00439 0.00000 -0.01170 -0.01170 2.04811 R8 2.91018 -0.05802 0.00000 -0.18550 -0.18550 2.72468 R9 2.05980 -0.00545 0.00000 -0.01452 -0.01452 2.04528 R10 2.24046 -0.06962 0.00000 -0.06046 -0.06046 2.18000 A1 2.09440 0.00368 0.00000 0.01959 0.01959 2.11399 A2 2.09440 0.00338 0.00000 0.01804 0.01804 2.11244 A3 2.09440 -0.00706 0.00000 -0.03764 -0.03764 2.05676 A4 2.09440 0.01015 0.00000 0.04098 0.04098 2.13537 A5 2.09440 0.00185 0.00000 0.01639 0.01639 2.11079 A6 2.09440 -0.01199 0.00000 -0.05737 -0.05737 2.03703 A7 2.09440 0.00968 0.00000 0.03910 0.03910 2.13349 A8 2.09440 -0.01104 0.00000 -0.05258 -0.05258 2.04182 A9 2.09440 0.00136 0.00000 0.01348 0.01348 2.10788 A10 2.09440 0.00448 0.00000 0.01808 0.01808 2.11248 A11 2.09440 0.00773 0.00000 0.04412 0.04412 2.13852 A12 2.09440 -0.01221 0.00000 -0.06220 -0.06220 2.03219 A13 3.14159 -0.00049 0.00000 -0.00677 -0.00677 3.13482 A14 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069623 0.000450 NO RMS Force 0.018957 0.000300 NO Maximum Displacement 0.174256 0.001800 NO RMS Displacement 0.068391 0.001200 NO Predicted change in Energy=-1.488095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019566 0.000000 -0.009508 2 6 0 0.052579 0.000000 1.322909 3 6 0 1.313534 0.000000 2.078426 4 6 0 1.344119 0.000000 3.414366 5 6 0 2.596239 -0.000000 4.129273 6 7 0 3.601906 -0.000000 4.694468 7 1 0 0.445146 0.000000 4.017075 8 1 0 2.231815 -0.000000 1.502748 9 1 0 -0.863777 0.000000 1.903516 10 1 0 0.933377 0.000000 -0.592610 11 1 0 -0.922279 0.000000 -0.544864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332826 0.000000 3 C 2.456384 1.469970 0.000000 4 C 3.671152 2.458103 1.336291 0.000000 5 C 4.875320 3.787596 2.418947 1.441837 0.000000 6 N 5.912744 4.895419 3.475676 2.595431 1.153608 7 H 4.049011 2.722617 2.124255 1.082317 2.154017 8 H 2.679732 2.186644 1.083811 2.107674 2.651686 9 H 2.107120 1.084810 2.184325 2.675346 4.114086 10 H 1.084001 2.108321 2.697953 4.027973 5.006125 11 H 1.083364 2.106875 3.446811 4.562024 5.850429 6 7 8 9 10 6 N 0.000000 7 H 3.228621 0.000000 8 H 3.473359 3.084482 0.000000 9 H 5.266093 2.486043 3.121426 0.000000 10 H 5.922351 4.635468 2.465049 3.075777 0.000000 11 H 6.922344 4.762472 3.760455 2.449078 1.856270 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817295 2.742146 -0.000000 2 6 0 1.070115 1.433519 -0.000000 3 6 0 -0.000000 0.425716 -0.000000 4 6 0 0.255946 -0.885834 0.000000 5 6 0 -0.814227 -1.852077 0.000000 6 7 0 -1.675685 -2.619346 0.000000 7 1 0 1.263052 -1.282253 -0.000000 8 1 0 -1.020184 0.791599 0.000000 9 1 0 2.089473 1.062409 -0.000000 10 1 0 -0.200111 3.116238 -0.000000 11 1 0 1.622792 3.466612 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.6409986 1.4518642 1.3740610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.2379801859 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 8.75D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.916085 0.000000 0.000000 0.400984 Ang= 47.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.315764813 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0044 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 -0.003087936 0.000000000 -0.000874777 2 6 0.014638951 -0.000000000 0.006103421 3 6 -0.018923577 0.000000000 -0.010909959 4 6 0.017956259 -0.000000000 0.011190964 5 6 -0.010404391 0.000000000 -0.004962900 6 7 0.000050277 -0.000000000 0.000907709 7 1 -0.001186024 0.000000000 -0.000231736 8 1 0.001252540 -0.000000000 0.000906848 9 1 -0.000940612 0.000000000 -0.000298529 10 1 -0.000591828 0.000000000 -0.000870255 11 1 0.001236342 -0.000000000 -0.000960785 ------------------------------------------------------------------- Cartesian Forces: Max 0.018923577 RMS 0.006345454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247335 RMS 0.003311758 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-02 DEPred=-1.49D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4333D-01 Trust test= 1.12D+00 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01820 0.01827 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.04530 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16793 0.20605 Eigenvalues --- 0.22000 0.22077 0.25965 0.28701 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.35001 0.63614 Eigenvalues --- 0.64921 1.15512 RFO step: Lambda=-8.88138925D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.15689. Iteration 1 RMS(Cart)= 0.01998492 RMS(Int)= 0.00040706 Iteration 2 RMS(Cart)= 0.00043807 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51868 0.00277 0.00706 -0.00158 0.00548 2.52416 R2 2.04847 -0.00003 -0.00178 0.00174 -0.00004 2.04843 R3 2.04726 -0.00060 -0.00197 0.00005 -0.00192 2.04534 R4 2.77784 -0.01125 -0.02076 -0.02287 -0.04363 2.73421 R5 2.04999 0.00063 -0.00154 0.00370 0.00216 2.05215 R6 2.52522 0.00705 0.00809 0.00511 0.01321 2.53843 R7 2.04811 0.00058 -0.00183 0.00382 0.00199 2.05009 R8 2.72468 -0.01100 -0.02910 -0.01279 -0.04190 2.68278 R9 2.04528 0.00086 -0.00228 0.00520 0.00292 2.04820 R10 2.18000 0.00049 -0.00948 0.00872 -0.00077 2.17924 A1 2.11399 0.00045 0.00307 -0.00083 0.00225 2.11623 A2 2.11244 0.00126 0.00283 0.00529 0.00812 2.12055 A3 2.05676 -0.00171 -0.00590 -0.00446 -0.01036 2.04640 A4 2.13537 0.00294 0.00643 0.00781 0.01423 2.14961 A5 2.11079 -0.00224 0.00257 -0.01712 -0.01455 2.09624 A6 2.03703 -0.00069 -0.00900 0.00931 0.00031 2.03734 A7 2.13349 0.00435 0.00613 0.01555 0.02169 2.15518 A8 2.04182 -0.00071 -0.00825 0.00963 0.00138 2.04320 A9 2.10788 -0.00364 0.00212 -0.02518 -0.02306 2.08481 A10 2.11248 0.00462 0.00284 0.02088 0.02371 2.13619 A11 2.13852 -0.00318 0.00692 -0.02773 -0.02081 2.11771 A12 2.03219 -0.00144 -0.00976 0.00686 -0.00290 2.02929 A13 3.13482 0.00167 -0.00106 0.04468 0.04362 3.17844 A14 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011247 0.000450 NO RMS Force 0.003312 0.000300 NO Maximum Displacement 0.067355 0.001800 NO RMS Displacement 0.019981 0.001200 NO Predicted change in Energy=-8.722504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014750 0.000000 -0.009639 2 6 0 0.065808 0.000000 1.325113 3 6 0 1.306383 0.000000 2.069721 4 6 0 1.365205 -0.000000 3.411712 5 6 0 2.596095 -0.000000 4.119074 6 7 0 3.574108 -0.000000 4.730111 7 1 0 0.465012 0.000000 4.015373 8 1 0 2.226792 -0.000000 1.495464 9 1 0 -0.852142 0.000000 1.905336 10 1 0 0.919272 0.000000 -0.607011 11 1 0 -0.929058 0.000000 -0.539455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335728 0.000000 3 C 2.447867 1.446882 0.000000 4 C 3.678229 2.458114 1.343279 0.000000 5 C 4.869251 3.769426 2.421405 1.419666 0.000000 6 N 5.927416 4.888986 3.495747 2.572437 1.153203 7 H 4.050118 2.719718 2.119780 1.083861 2.133605 8 H 2.675531 2.167688 1.084861 2.101032 2.649474 9 H 2.102054 1.085952 2.164775 2.680633 4.097678 10 H 1.083980 2.112227 2.704579 4.043388 5.014740 11 H 1.082348 2.113379 3.435840 4.568955 5.841968 6 7 8 9 10 6 N 0.000000 7 H 3.190193 0.000000 8 H 3.504026 3.074705 0.000000 9 H 5.250813 2.487398 3.106095 0.000000 10 H 5.960958 4.644651 2.475885 3.074052 0.000000 11 H 6.931581 4.763390 3.755034 2.446001 1.849564 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799801 2.751704 0.000000 2 6 0 1.045187 1.438710 0.000000 3 6 0 -0.000000 0.438185 0.000000 4 6 0 0.239416 -0.883586 -0.000000 5 6 0 -0.804563 -1.845646 -0.000000 6 7 0 -1.623230 -2.657841 -0.000000 7 1 0 1.250820 -1.273223 -0.000000 8 1 0 -1.024617 0.794674 0.000000 9 1 0 2.068725 1.075858 -0.000000 10 1 0 -0.214434 3.134250 0.000000 11 1 0 1.603070 3.477125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9327250 1.4487781 1.3748230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.6678159505 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.97D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.000000 -0.000000 -0.005360 Ang= -0.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.316582509 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0042 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 -0.000783033 0.000000000 0.000038708 2 6 0.001066024 -0.000000000 0.000384277 3 6 -0.002731078 0.000000000 -0.001274792 4 6 0.001897984 -0.000000000 -0.000821602 5 6 -0.001849058 0.000000000 0.001418234 6 7 0.002722362 -0.000000000 0.000879595 7 1 -0.000662645 0.000000000 0.000109997 8 1 0.000850899 -0.000000000 0.000228062 9 1 -0.000678181 0.000000000 -0.000325858 10 1 -0.000010180 0.000000000 -0.000407795 11 1 0.000176906 -0.000000000 -0.000228826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731078 RMS 0.000967952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774940 RMS 0.000876603 Search for a local minimum. Step number 3 out of a maximum of 46 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 DE= -8.18D-04 DEPred=-8.72D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 8.4853D-01 2.7476D-01 Trust test= 9.37D-01 RLast= 9.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01799 0.01813 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.04831 0.14710 Eigenvalues --- 0.16000 0.16000 0.16023 0.16281 0.19342 Eigenvalues --- 0.22010 0.22093 0.28254 0.32626 0.34799 Eigenvalues --- 0.34813 0.34813 0.34815 0.35804 0.62389 Eigenvalues --- 0.64912 1.16798 RFO step: Lambda=-1.22550141D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00566. Iteration 1 RMS(Cart)= 0.00740665 RMS(Int)= 0.00009722 Iteration 2 RMS(Cart)= 0.00010378 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52416 0.00062 0.00003 0.00156 0.00159 2.52575 R2 2.04843 0.00022 -0.00000 0.00052 0.00052 2.04895 R3 2.04534 -0.00004 -0.00001 -0.00032 -0.00033 2.04501 R4 2.73421 0.00047 -0.00025 -0.00166 -0.00191 2.73230 R5 2.05215 0.00040 0.00001 0.00117 0.00118 2.05334 R6 2.53843 0.00168 0.00007 0.00363 0.00370 2.54213 R7 2.05009 0.00060 0.00001 0.00172 0.00173 2.05182 R8 2.68278 0.00190 -0.00024 0.00296 0.00273 2.68551 R9 2.04820 0.00061 0.00002 0.00178 0.00179 2.04999 R10 2.17924 0.00277 -0.00000 0.00198 0.00197 2.18121 A1 2.11623 0.00028 0.00001 0.00201 0.00202 2.11826 A2 2.12055 0.00015 0.00005 0.00153 0.00158 2.12213 A3 2.04640 -0.00043 -0.00006 -0.00354 -0.00360 2.04280 A4 2.14961 0.00065 0.00008 0.00398 0.00407 2.15367 A5 2.09624 -0.00098 -0.00008 -0.00609 -0.00617 2.09007 A6 2.03734 0.00033 0.00000 0.00211 0.00211 2.03945 A7 2.15518 0.00086 0.00012 0.00531 0.00543 2.16061 A8 2.04320 0.00023 0.00001 0.00176 0.00177 2.04496 A9 2.08481 -0.00109 -0.00013 -0.00707 -0.00720 2.07761 A10 2.13619 0.00196 0.00013 0.01021 0.01034 2.14653 A11 2.11771 -0.00126 -0.00012 -0.00684 -0.00696 2.11075 A12 2.02929 -0.00070 -0.00002 -0.00337 -0.00338 2.02590 A13 3.17844 -0.00152 0.00025 -0.03109 -0.03084 3.14760 A14 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.026355 0.001800 NO RMS Displacement 0.007384 0.001200 NO Predicted change in Energy=-6.135874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013948 0.000000 -0.011786 2 6 0 0.066534 0.000000 1.323751 3 6 0 1.304045 0.000000 2.071488 4 6 0 1.366294 -0.000000 3.415284 5 6 0 2.592836 -0.000000 4.133020 6 7 0 3.585534 -0.000000 4.721949 7 1 0 0.462620 -0.000000 4.015441 8 1 0 2.227931 -0.000000 1.501092 9 1 0 -0.854867 0.000000 1.899660 10 1 0 0.916818 0.000000 -0.612153 11 1 0 -0.929467 0.000000 -0.541948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336572 0.000000 3 C 2.450384 1.445872 0.000000 4 C 3.684244 2.462497 1.345237 0.000000 5 C 4.881607 3.778121 2.431234 1.421109 0.000000 6 N 5.929965 4.891944 3.497161 2.575345 1.154248 7 H 4.052143 2.720676 2.118242 1.084811 2.133459 8 H 2.681514 2.168660 1.085779 2.099179 2.657104 9 H 2.099635 1.086578 2.165740 2.688991 4.107865 10 H 1.084258 2.114404 2.711434 4.052441 5.032465 11 H 1.082175 2.114911 3.437822 4.574954 5.853370 6 7 8 9 10 6 N 0.000000 7 H 3.201835 0.000000 8 H 3.495284 3.072177 0.000000 9 H 5.261414 2.492449 3.108456 0.000000 10 H 5.964453 4.649830 2.486930 3.073772 0.000000 11 H 6.934973 4.765259 3.760740 2.442747 1.847619 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778509 2.761354 0.000000 2 6 0 1.033292 1.449291 0.000000 3 6 0 0.000000 0.437928 0.000000 4 6 0 0.247269 -0.884389 -0.000000 5 6 0 -0.782218 -1.864034 -0.000000 6 7 0 -1.613591 -2.664726 -0.000000 7 1 0 1.264403 -1.261552 0.000000 8 1 0 -1.029990 0.781492 -0.000000 9 1 0 2.062127 1.099790 0.000000 10 1 0 -0.237891 3.138906 0.000000 11 1 0 1.575372 3.493550 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7050756 1.4456368 1.3713984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.4826099245 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.86D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.000000 -0.000000 -0.003724 Ang= -0.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.316619431 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0043 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 0.000205027 -0.000000000 0.000417178 2 6 -0.000525465 0.000000000 -0.000035997 3 6 0.000614451 -0.000000000 0.000516864 4 6 -0.000598701 0.000000000 -0.000162322 5 6 0.000649470 -0.000000000 -0.001187174 6 7 -0.000057338 -0.000000000 0.000687922 7 1 -0.000271691 0.000000000 -0.000072242 8 1 0.000180917 -0.000000000 0.000029245 9 1 -0.000151249 0.000000000 -0.000131309 10 1 0.000039835 0.000000000 -0.000099181 11 1 -0.000085255 0.000000000 0.000037015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187174 RMS 0.000348307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353740 RMS 0.000310681 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.69D-05 DEPred=-6.14D-05 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0900D-01 Trust test= 6.02D-01 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01791 0.01806 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.07040 0.13261 Eigenvalues --- 0.16000 0.16019 0.16046 0.16200 0.20461 Eigenvalues --- 0.22024 0.22156 0.28302 0.31766 0.34747 Eigenvalues --- 0.34813 0.34814 0.34817 0.34953 0.63711 Eigenvalues --- 0.64950 1.15470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.69912887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60219 0.39781 Iteration 1 RMS(Cart)= 0.00548534 RMS(Int)= 0.00004911 Iteration 2 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52575 -0.00036 -0.00063 0.00038 -0.00025 2.52550 R2 2.04895 0.00009 -0.00021 0.00043 0.00022 2.04917 R3 2.04501 0.00006 0.00013 -0.00004 0.00009 2.04511 R4 2.73230 0.00035 0.00076 0.00041 0.00117 2.73347 R5 2.05334 0.00006 -0.00047 0.00067 0.00019 2.05353 R6 2.54213 -0.00075 -0.00147 0.00090 -0.00057 2.54156 R7 2.05182 0.00014 -0.00069 0.00110 0.00041 2.05224 R8 2.68551 0.00026 -0.00108 0.00242 0.00133 2.68684 R9 2.04999 0.00019 -0.00071 0.00121 0.00050 2.05049 R10 2.18121 0.00030 -0.00079 0.00110 0.00032 2.18153 A1 2.11826 0.00013 -0.00081 0.00159 0.00079 2.11904 A2 2.12213 -0.00014 -0.00063 0.00005 -0.00058 2.12155 A3 2.04280 0.00001 0.00143 -0.00164 -0.00021 2.04259 A4 2.15367 -0.00019 -0.00162 0.00124 -0.00037 2.15330 A5 2.09007 -0.00010 0.00246 -0.00341 -0.00095 2.08912 A6 2.03945 0.00029 -0.00084 0.00216 0.00133 2.04077 A7 2.16061 -0.00038 -0.00216 0.00121 -0.00095 2.15966 A8 2.04496 0.00031 -0.00070 0.00196 0.00125 2.04622 A9 2.07761 0.00007 0.00286 -0.00317 -0.00030 2.07731 A10 2.14653 -0.00026 -0.00411 0.00398 -0.00013 2.14640 A11 2.11075 -0.00008 0.00277 -0.00364 -0.00088 2.10987 A12 2.02590 0.00035 0.00135 -0.00034 0.00101 2.02691 A13 3.14760 0.00135 0.01227 0.00510 0.01737 3.16497 A14 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.024738 0.001800 NO RMS Displacement 0.005482 0.001200 NO Predicted change in Energy=-1.349843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012094 0.000000 -0.011814 2 6 0 0.066517 0.000000 1.323514 3 6 0 1.305868 0.000000 2.069401 4 6 0 1.369181 -0.000000 3.412844 5 6 0 2.597004 -0.000000 4.129787 6 7 0 3.580031 -0.000000 4.735040 7 1 0 0.465244 0.000000 4.013080 8 1 0 2.229654 -0.000000 1.498428 9 1 0 -0.854725 0.000000 1.899871 10 1 0 0.913758 0.000000 -0.614199 11 1 0 -0.932400 0.000000 -0.540153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336437 0.000000 3 C 2.450573 1.446491 0.000000 4 C 3.683745 2.462161 1.344935 0.000000 5 C 4.882072 3.778695 2.431507 1.421814 0.000000 6 N 5.938249 4.897274 3.503920 2.576055 1.154415 7 H 4.050324 2.718962 2.117673 1.085074 2.134952 8 H 2.682984 2.170197 1.085998 2.098905 2.656877 9 H 2.099028 1.086681 2.167233 2.689767 4.109374 10 H 1.084373 2.114840 2.712094 4.052714 5.033758 11 H 1.082225 2.114495 3.437966 4.574217 5.853634 6 7 8 9 10 6 N 0.000000 7 H 3.197362 0.000000 8 H 3.507018 3.071908 0.000000 9 H 5.263577 2.491580 3.110394 0.000000 10 H 5.976903 4.648965 2.488930 3.073773 0.000000 11 H 6.941880 4.762913 3.762233 2.441260 1.847642 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795281 2.758388 -0.000000 2 6 0 1.041028 1.444740 -0.000000 3 6 0 0.000000 0.440451 -0.000000 4 6 0 0.238898 -0.883097 0.000000 5 6 0 -0.797370 -1.856597 0.000000 6 7 0 -1.620042 -2.666464 0.000000 7 1 0 1.254224 -1.265850 0.000000 8 1 0 -1.028123 0.790241 -0.000000 9 1 0 2.067877 1.089132 -0.000000 10 1 0 -0.218310 3.143744 -0.000000 11 1 0 1.597606 3.484669 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9916594 1.4427183 1.3695169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.4377808682 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.90D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 0.002341 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.316631531 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0043 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 0.000150773 -0.000000000 0.000207231 2 6 -0.000138952 0.000000000 -0.000038488 3 6 0.000234632 -0.000000000 0.000244314 4 6 0.000056003 0.000000000 -0.000347065 5 6 -0.000212280 0.000000000 0.000057635 6 7 -0.000054724 0.000000000 -0.000118161 7 1 0.000050241 -0.000000000 0.000037754 8 1 -0.000041603 0.000000000 -0.000012059 9 1 0.000015464 -0.000000000 -0.000033482 10 1 -0.000006133 0.000000000 -0.000013870 11 1 -0.000053421 0.000000000 0.000016193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347065 RMS 0.000110189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377357 RMS 0.000101707 Search for a local minimum. Step number 5 out of a maximum of 46 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= -1.21D-05 DEPred=-1.35D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3170D-02 Trust test= 8.96D-01 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01790 0.01804 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.08266 0.13490 Eigenvalues --- 0.15967 0.16000 0.16050 0.16275 0.20551 Eigenvalues --- 0.21848 0.22038 0.28272 0.32330 0.34796 Eigenvalues --- 0.34812 0.34813 0.34823 0.35240 0.63877 Eigenvalues --- 0.65073 1.16952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.15486554D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83484 0.12633 0.03883 Iteration 1 RMS(Cart)= 0.00071957 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.22D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52550 -0.00021 -0.00002 -0.00031 -0.00033 2.52517 R2 2.04917 0.00000 -0.00006 0.00007 0.00001 2.04918 R3 2.04511 0.00004 -0.00000 0.00011 0.00011 2.04522 R4 2.73347 -0.00004 -0.00012 0.00014 0.00003 2.73350 R5 2.05353 -0.00003 -0.00008 -0.00000 -0.00008 2.05345 R6 2.54156 -0.00038 -0.00005 -0.00054 -0.00059 2.54097 R7 2.05224 -0.00003 -0.00014 0.00006 -0.00008 2.05216 R8 2.68684 -0.00026 -0.00033 -0.00033 -0.00065 2.68619 R9 2.05049 -0.00002 -0.00015 0.00010 -0.00005 2.05044 R10 2.18153 -0.00011 -0.00013 0.00006 -0.00007 2.18146 A1 2.11904 0.00005 -0.00021 0.00045 0.00024 2.11929 A2 2.12155 -0.00007 0.00003 -0.00043 -0.00039 2.12116 A3 2.04259 0.00002 0.00017 -0.00002 0.00015 2.04274 A4 2.15330 -0.00008 -0.00010 -0.00029 -0.00038 2.15292 A5 2.08912 0.00002 0.00040 -0.00030 0.00010 2.08921 A6 2.04077 0.00006 -0.00030 0.00059 0.00028 2.04106 A7 2.15966 -0.00018 -0.00005 -0.00077 -0.00082 2.15884 A8 2.04622 0.00006 -0.00028 0.00048 0.00020 2.04642 A9 2.07731 0.00012 0.00033 0.00029 0.00062 2.07793 A10 2.14640 0.00000 -0.00038 0.00021 -0.00017 2.14622 A11 2.10987 0.00006 0.00041 -0.00003 0.00039 2.11026 A12 2.02691 -0.00006 -0.00004 -0.00018 -0.00021 2.02670 A13 3.16497 -0.00016 -0.00167 -0.00018 -0.00185 3.16312 A14 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.002678 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-5.769907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012459 0.000000 -0.011335 2 6 0 0.066703 0.000000 1.323825 3 6 0 1.306254 0.000000 2.069405 4 6 0 1.368793 -0.000000 3.412571 5 6 0 2.596036 -0.000000 4.129821 6 7 0 3.579914 -0.000000 4.733623 7 1 0 0.464773 0.000000 4.012630 8 1 0 2.229977 -0.000000 1.498405 9 1 0 -0.854520 0.000000 1.900131 10 1 0 0.914059 0.000000 -0.613826 11 1 0 -0.932225 0.000000 -0.539450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336261 0.000000 3 C 2.450180 1.446505 0.000000 4 C 3.682767 2.461361 1.344621 0.000000 5 C 4.880987 3.777716 2.430813 1.421469 0.000000 6 N 5.936443 4.895852 3.502512 2.575701 1.154380 7 H 4.049306 2.718112 2.117597 1.085046 2.134483 8 H 2.682666 2.170306 1.085957 2.098968 2.656755 9 H 2.098894 1.086638 2.167395 2.688977 4.108267 10 H 1.084379 2.114829 2.711742 4.051993 5.033014 11 H 1.082282 2.114155 3.437573 4.573090 5.852411 6 7 8 9 10 6 N 0.000000 7 H 3.197489 0.000000 8 H 3.505562 3.072014 0.000000 9 H 5.262403 2.490619 3.110547 0.000000 10 H 5.975114 4.648220 2.488605 3.073736 0.000000 11 H 6.940079 4.761621 3.761963 2.440819 1.847781 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797566 2.756949 0.000000 2 6 0 1.042227 1.443277 0.000000 3 6 0 -0.000000 0.440212 -0.000000 4 6 0 0.238358 -0.883113 0.000000 5 6 0 -0.798183 -1.855818 -0.000000 6 7 0 -1.622762 -2.663694 -0.000000 7 1 0 1.253369 -1.266622 0.000000 8 1 0 -1.027740 0.791001 -0.000000 9 1 0 2.068714 1.086758 0.000000 10 1 0 -0.215626 3.143368 -0.000000 11 1 0 1.600803 3.482307 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9721475 1.4435609 1.3702258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.4661797834 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.89D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000480 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') 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) = -248.316632091 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0043 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 0.000018934 -0.000000000 0.000009933 2 6 -0.000017647 0.000000000 -0.000005092 3 6 0.000025022 -0.000000000 0.000036390 4 6 -0.000008331 -0.000000000 -0.000054895 5 6 0.000031186 -0.000000000 0.000046595 6 7 -0.000016614 0.000000000 -0.000011464 7 1 -0.000000186 0.000000000 0.000001090 8 1 -0.000022458 0.000000000 -0.000002435 9 1 0.000010974 -0.000000000 -0.000007643 10 1 -0.000014071 0.000000000 -0.000006023 11 1 -0.000006810 0.000000000 -0.000006457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054895 RMS 0.000017745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037326 RMS 0.000013268 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.60D-07 DEPred=-5.77D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 2.48D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01790 0.01804 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.04528 0.08296 0.13170 Eigenvalues --- 0.15371 0.16004 0.16156 0.16260 0.20399 Eigenvalues --- 0.21231 0.22259 0.28212 0.34106 0.34700 Eigenvalues --- 0.34806 0.34813 0.34855 0.35852 0.63605 Eigenvalues --- 0.65603 1.17130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.12337653D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07103 -0.05290 -0.01119 -0.00694 Iteration 1 RMS(Cart)= 0.00023677 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 0.00000 -0.00002 0.00001 -0.00001 2.52516 R2 2.04918 -0.00001 0.00001 -0.00003 -0.00002 2.04916 R3 2.04522 0.00001 0.00001 0.00002 0.00003 2.04525 R4 2.73350 0.00002 0.00001 0.00004 0.00005 2.73355 R5 2.05345 -0.00001 0.00001 -0.00005 -0.00004 2.05341 R6 2.54097 -0.00002 -0.00003 -0.00002 -0.00005 2.54092 R7 2.05216 -0.00002 0.00001 -0.00007 -0.00005 2.05211 R8 2.68619 0.00003 -0.00000 0.00009 0.00008 2.68627 R9 2.05044 0.00000 0.00002 -0.00001 0.00000 2.05044 R10 2.18146 -0.00002 0.00001 -0.00003 -0.00002 2.18144 A1 2.11929 0.00002 0.00005 0.00008 0.00012 2.11941 A2 2.12116 -0.00001 -0.00003 -0.00003 -0.00005 2.12110 A3 2.04274 -0.00001 -0.00002 -0.00005 -0.00007 2.04267 A4 2.15292 0.00002 -0.00001 0.00009 0.00008 2.15300 A5 2.08921 -0.00001 -0.00005 -0.00000 -0.00006 2.08916 A6 2.04106 -0.00001 0.00006 -0.00008 -0.00003 2.04103 A7 2.15884 -0.00001 -0.00004 -0.00005 -0.00009 2.15875 A8 2.04642 -0.00001 0.00005 -0.00010 -0.00005 2.04637 A9 2.07793 0.00002 -0.00001 0.00015 0.00014 2.07807 A10 2.14622 0.00004 0.00006 0.00013 0.00018 2.14641 A11 2.11026 -0.00002 -0.00004 -0.00004 -0.00008 2.11018 A12 2.02670 -0.00002 -0.00002 -0.00008 -0.00010 2.02660 A13 3.16312 -0.00000 -0.00003 0.00002 -0.00002 3.16311 A14 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 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.296360D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4465 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3446 -DE/DX = 0.0 ! ! R7 R(3,8) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4215 -DE/DX = 0.0 ! ! R9 R(4,7) 1.085 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1544 -DE/DX = 0.0 ! ! A1 A(2,1,10) 121.4262 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.5334 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.0404 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3531 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7031 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9438 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6924 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.2511 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.0565 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.9695 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.9091 -DE/DX = 0.0 ! ! A12 A(5,4,7) 116.1214 -DE/DX = 0.0 ! ! A13 L(4,5,6,8,-1) 181.2336 -DE/DX = 0.0 ! ! A14 L(4,5,6,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012459 0.000000 -0.011335 2 6 0 0.066703 0.000000 1.323825 3 6 0 1.306254 -0.000000 2.069405 4 6 0 1.368793 0.000000 3.412571 5 6 0 2.596036 -0.000000 4.129821 6 7 0 3.579914 -0.000000 4.733623 7 1 0 0.464773 0.000000 4.012630 8 1 0 2.229977 -0.000000 1.498405 9 1 0 -0.854520 0.000000 1.900131 10 1 0 0.914059 -0.000000 -0.613826 11 1 0 -0.932225 0.000000 -0.539450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336261 0.000000 3 C 2.450180 1.446505 0.000000 4 C 3.682767 2.461361 1.344621 0.000000 5 C 4.880987 3.777716 2.430813 1.421469 0.000000 6 N 5.936443 4.895852 3.502512 2.575701 1.154380 7 H 4.049306 2.718112 2.117597 1.085046 2.134483 8 H 2.682666 2.170306 1.085957 2.098968 2.656755 9 H 2.098894 1.086638 2.167395 2.688977 4.108267 10 H 1.084379 2.114829 2.711742 4.051993 5.033014 11 H 1.082282 2.114155 3.437573 4.573090 5.852411 6 7 8 9 10 6 N 0.000000 7 H 3.197489 0.000000 8 H 3.505562 3.072014 0.000000 9 H 5.262403 2.490619 3.110547 0.000000 10 H 5.975114 4.648220 2.488605 3.073736 0.000000 11 H 6.940079 4.761621 3.761963 2.440819 1.847781 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797566 2.756949 -0.000000 2 6 0 1.042227 1.443277 -0.000000 3 6 0 0.000000 0.440212 -0.000000 4 6 0 0.238358 -0.883113 0.000000 5 6 0 -0.798183 -1.855818 0.000000 6 7 0 -1.622762 -2.663694 0.000000 7 1 0 1.253369 -1.266622 -0.000000 8 1 0 -1.027740 0.791001 0.000000 9 1 0 2.068714 1.086758 -0.000000 10 1 0 -0.215626 3.143368 -0.000000 11 1 0 1.600803 3.482307 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9721475 1.4435609 1.3702258 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31776 -10.22718 -10.22267 -10.21567 -10.20902 Alpha occ. eigenvalues -- -10.20174 -0.91845 -0.85306 -0.78829 -0.67548 Alpha occ. eigenvalues -- -0.59509 -0.54774 -0.51180 -0.44983 -0.43711 Alpha occ. eigenvalues -- -0.39539 -0.39147 -0.37141 -0.34590 -0.34442 Alpha occ. eigenvalues -- -0.26708 Alpha virt. eigenvalues -- -0.08911 -0.00410 0.00364 0.00703 0.01274 Alpha virt. eigenvalues -- 0.02493 0.04101 0.04646 0.04977 0.06837 Alpha virt. eigenvalues -- 0.06993 0.07922 0.08077 0.08826 0.10537 Alpha virt. eigenvalues -- 0.12159 0.12289 0.13038 0.13387 0.14456 Alpha virt. eigenvalues -- 0.15638 0.15742 0.18389 0.19112 0.20340 Alpha virt. eigenvalues -- 0.20781 0.21474 0.22349 0.22697 0.24168 Alpha virt. eigenvalues -- 0.24691 0.27059 0.27233 0.28982 0.33886 Alpha virt. eigenvalues -- 0.34606 0.36416 0.39638 0.46241 0.47351 Alpha virt. eigenvalues -- 0.48910 0.50044 0.50118 0.50858 0.53383 Alpha virt. eigenvalues -- 0.53684 0.56748 0.57262 0.58188 0.60813 Alpha virt. eigenvalues -- 0.61252 0.61815 0.63054 0.65788 0.66487 Alpha virt. eigenvalues -- 0.68593 0.69470 0.69527 0.70512 0.73672 Alpha virt. eigenvalues -- 0.74198 0.77119 0.78114 0.78822 0.80716 Alpha virt. eigenvalues -- 0.82483 0.83470 0.85230 0.87305 0.87619 Alpha virt. eigenvalues -- 0.88490 0.91247 0.97985 1.01659 1.03869 Alpha virt. eigenvalues -- 1.06967 1.08495 1.14714 1.16547 1.17082 Alpha virt. eigenvalues -- 1.20785 1.23508 1.25493 1.28336 1.33938 Alpha virt. eigenvalues -- 1.34178 1.40065 1.42964 1.44871 1.49645 Alpha virt. eigenvalues -- 1.53991 1.57248 1.63914 1.63973 1.69488 Alpha virt. eigenvalues -- 1.77373 1.79735 1.85285 1.88075 1.99579 Alpha virt. eigenvalues -- 2.03565 2.05428 2.08530 2.14061 2.17418 Alpha virt. eigenvalues -- 2.25663 2.28788 2.39708 2.43008 2.44723 Alpha virt. eigenvalues -- 2.53998 2.63293 2.68305 2.68949 2.71660 Alpha virt. eigenvalues -- 2.75171 2.77872 2.79996 2.83951 2.89171 Alpha virt. eigenvalues -- 2.93839 2.94716 2.98431 3.06466 3.07310 Alpha virt. eigenvalues -- 3.10935 3.15946 3.17901 3.20254 3.23671 Alpha virt. eigenvalues -- 3.23767 3.27308 3.30747 3.31078 3.34354 Alpha virt. eigenvalues -- 3.39160 3.44047 3.46831 3.47713 3.50176 Alpha virt. eigenvalues -- 3.52130 3.56190 3.60809 3.60946 3.62764 Alpha virt. eigenvalues -- 3.66430 3.68454 3.77069 3.79523 3.83923 Alpha virt. eigenvalues -- 3.89681 3.97886 4.05610 4.12490 4.16666 Alpha virt. eigenvalues -- 4.23972 4.45128 4.62264 4.80384 4.80459 Alpha virt. eigenvalues -- 4.81710 5.05490 5.11797 5.18057 5.72013 Alpha virt. eigenvalues -- 23.78956 23.82898 24.07154 24.11934 24.20571 Alpha virt. eigenvalues -- 35.84839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148302 0.522797 -0.032597 0.062327 -0.120961 0.003079 2 C 0.522797 4.874912 0.247647 0.178218 -0.193959 0.012652 3 C -0.032597 0.247647 4.757673 0.302441 0.356334 -0.037091 4 C 0.062327 0.178218 0.302441 5.634049 -1.059471 0.327471 5 C -0.120961 -0.193959 0.356334 -1.059471 7.237893 0.091404 6 N 0.003079 0.012652 -0.037091 0.327471 0.091404 6.840720 7 H 0.003704 -0.009507 -0.046567 0.426690 -0.056156 -0.002718 8 H -0.010009 -0.033182 0.375118 -0.000740 -0.009895 0.001553 9 H -0.041286 0.388870 -0.036220 -0.006791 0.013931 -0.000112 10 H 0.393672 -0.044347 0.001104 0.006240 0.002800 -0.000030 11 H 0.383893 -0.019572 0.016439 -0.001338 0.000200 0.000001 7 8 9 10 11 1 C 0.003704 -0.010009 -0.041286 0.393672 0.383893 2 C -0.009507 -0.033182 0.388870 -0.044347 -0.019572 3 C -0.046567 0.375118 -0.036220 0.001104 0.016439 4 C 0.426690 -0.000740 -0.006791 0.006240 -0.001338 5 C -0.056156 -0.009895 0.013931 0.002800 0.000200 6 N -0.002718 0.001553 -0.000112 -0.000030 0.000001 7 H 0.559554 0.006459 0.005849 0.000072 -0.000032 8 H 0.006459 0.560269 0.005317 0.004910 -0.000246 9 H 0.005849 0.005317 0.587661 0.006878 -0.008898 10 H 0.000072 0.004910 0.006878 0.562753 -0.036494 11 H -0.000032 -0.000246 -0.008898 -0.036494 0.556519 Mulliken charges: 1 1 C -0.312920 2 C 0.075472 3 C 0.095720 4 C 0.130906 5 C -0.262121 6 N -0.236929 7 H 0.112653 8 H 0.100446 9 H 0.084802 10 H 0.102443 11 H 0.109529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100948 2 C 0.160274 3 C 0.196166 4 C 0.243558 5 C -0.262121 6 N -0.236929 Electronic spatial extent (au): = 808.6325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8838 Y= 3.8551 Z= -0.0000 Tot= 4.8144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0316 YY= -41.2743 ZZ= -38.4063 XY= -7.5339 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8724 YY= -2.3703 ZZ= 0.4978 XY= -7.5339 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4335 YYY= 47.1546 ZZZ= 0.0000 XYY= 25.9834 XXY= 17.7995 XXZ= 0.0000 XZZ= -1.3162 YZZ= -2.7925 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0727 YYYY= -891.0851 ZZZZ= -44.7380 XXXY= -188.6276 XXXZ= -0.0000 YYYX= -217.7952 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -209.8978 XXZZ= -51.7252 YYZZ= -159.4259 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -59.5712 N-N= 1.784661797834D+02 E-N=-9.333943002801D+02 KE= 2.472628820840D+02 Symmetry A' KE= 2.400889127055D+02 Symmetry A" KE= 7.173969378542D+00 B after Tr= -0.019429 -0.000000 0.033414 Rot= 0.999988 -0.000000 -0.004966 -0.000000 Ang= -0.57 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 N,5,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.33626125 B2=1.4465046 B3=1.34462109 B4=1.42146857 B5=1.15437971 B6=1.08504572 B7=1.08595737 B8=1.08663804 B9=1.08437892 B10=1.08228152 A1=123.35306141 A2=123.69238028 A3=122.96954713 A4=153.58309816 A5=120.90908522 A6=117.25110965 A7=119.70310034 A8=121.4261891 A9=121.53339338 D1=180. D2=180. D3=180. D4=0. D5=0. D6=180. D7=0. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H5N1\BESSELMAN\06-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H5N E-1- cyano-1,3-butadiene\\0,1\C,0.0124593578,0.,-0.0113347445\C,0.066703457 3,0.,1.3238250578\C,1.3062544026,0.,2.0694047143\C,1.3687934508,0.,3.4 125706545\C,2.5960364203,0.,4.1298206647\N,3.5799140664,0.,4.733623019 1\H,0.4647729082,0.,4.0126298833\H,2.2299765367,0.,1.498404868\H,-0.85 45202473,0.,1.9001314937\H,0.9140592005,0.,-0.6138257156\H,-0.93222454 97,0.,-0.5394498962\\Version=ES64L-G16RevC.01\State=1-A'\HF=-248.31663 21\RMSD=5.676e-09\RMSF=1.775e-05\Dipole=-1.4440554,0.,-1.2257282\Quadr upole=-1.198233,0.3701085,0.8281245,0.,-5.7301711,0.\PG=CS [SG(C5H5N1) ]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 5 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 6 08:16:20 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" ----------------------------- C5H5N E-1-cyano-1,3-butadiene ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0124593578,0.,-0.0113347445 C,0,0.0667034573,0.,1.3238250578 C,0,1.3062544026,0.,2.0694047143 C,0,1.3687934508,0.,3.4125706545 C,0,2.5960364203,0.,4.1298206647 N,0,3.5799140664,0.,4.7336230191 H,0,0.4647729082,0.,4.0126298833 H,0,2.2299765367,0.,1.498404868 H,0,-0.8545202473,0.,1.9001314937 H,0,0.9140592005,0.,-0.6138257156 H,0,-0.9322245497,0.,-0.5394498962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0844 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0823 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4465 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3446 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4215 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.085 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1544 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 121.4262 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.5334 calculate D2E/DX2 analytically ! ! A3 A(10,1,11) 117.0404 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3531 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7031 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9438 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.6924 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.2511 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.0565 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.9695 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 120.9091 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 116.1214 calculate D2E/DX2 analytically ! ! A13 L(4,5,6,8,-1) 181.2336 calculate D2E/DX2 analytically ! ! A14 L(4,5,6,8,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 180.0 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 0.012459 0.000000 -0.011335 2 6 0 0.066703 0.000000 1.323825 3 6 0 1.306254 -0.000000 2.069405 4 6 0 1.368793 0.000000 3.412571 5 6 0 2.596036 -0.000000 4.129821 6 7 0 3.579914 -0.000000 4.733623 7 1 0 0.464773 0.000000 4.012630 8 1 0 2.229977 -0.000000 1.498405 9 1 0 -0.854520 0.000000 1.900131 10 1 0 0.914059 -0.000000 -0.613826 11 1 0 -0.932225 0.000000 -0.539450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336261 0.000000 3 C 2.450180 1.446505 0.000000 4 C 3.682767 2.461361 1.344621 0.000000 5 C 4.880987 3.777716 2.430813 1.421469 0.000000 6 N 5.936443 4.895852 3.502512 2.575701 1.154380 7 H 4.049306 2.718112 2.117597 1.085046 2.134483 8 H 2.682666 2.170306 1.085957 2.098968 2.656755 9 H 2.098894 1.086638 2.167395 2.688977 4.108267 10 H 1.084379 2.114829 2.711742 4.051993 5.033014 11 H 1.082282 2.114155 3.437573 4.573090 5.852411 6 7 8 9 10 6 N 0.000000 7 H 3.197489 0.000000 8 H 3.505562 3.072014 0.000000 9 H 5.262403 2.490619 3.110547 0.000000 10 H 5.975114 4.648220 2.488605 3.073736 0.000000 11 H 6.940079 4.761621 3.761963 2.440819 1.847781 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797566 2.756949 -0.000000 2 6 0 1.042227 1.443277 0.000000 3 6 0 -0.000000 0.440212 -0.000000 4 6 0 0.238358 -0.883113 0.000000 5 6 0 -0.798183 -1.855818 -0.000000 6 7 0 -1.622762 -2.663694 -0.000000 7 1 0 1.253369 -1.266622 0.000000 8 1 0 -1.027740 0.791001 -0.000000 9 1 0 2.068714 1.086758 0.000000 10 1 0 -0.215626 3.143368 -0.000000 11 1 0 1.600803 3.482307 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9721475 1.4435609 1.3702258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.4661797834 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.89D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 Initial guess from the checkpoint file: "/scratch/webmo-1704971/99354/Gau-284635.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') 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) = -248.316632091 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 192 NOA= 21 NOB= 21 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.98366702D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 9.97D-15 2.78D-09 XBig12= 1.87D+02 1.13D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.97D-15 2.78D-09 XBig12= 2.94D+01 1.70D+00. 33 vectors produced by pass 2 Test12= 9.97D-15 2.78D-09 XBig12= 1.77D+00 1.86D-01. 33 vectors produced by pass 3 Test12= 9.97D-15 2.78D-09 XBig12= 7.70D-03 1.34D-02. 33 vectors produced by pass 4 Test12= 9.97D-15 2.78D-09 XBig12= 2.05D-05 4.98D-04. 27 vectors produced by pass 5 Test12= 9.97D-15 2.78D-09 XBig12= 3.09D-08 2.66D-05. 7 vectors produced by pass 6 Test12= 9.97D-15 2.78D-09 XBig12= 3.83D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 9.97D-15 2.78D-09 XBig12= 4.51D-14 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 202 with 36 vectors. Isotropic polarizability for W= 0.000000 75.43 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31776 -10.22718 -10.22267 -10.21567 -10.20901 Alpha occ. eigenvalues -- -10.20174 -0.91845 -0.85306 -0.78829 -0.67548 Alpha occ. eigenvalues -- -0.59509 -0.54774 -0.51180 -0.44983 -0.43711 Alpha occ. eigenvalues -- -0.39539 -0.39147 -0.37141 -0.34590 -0.34442 Alpha occ. eigenvalues -- -0.26708 Alpha virt. eigenvalues -- -0.08911 -0.00410 0.00364 0.00703 0.01274 Alpha virt. eigenvalues -- 0.02493 0.04101 0.04646 0.04977 0.06837 Alpha virt. eigenvalues -- 0.06993 0.07922 0.08077 0.08826 0.10537 Alpha virt. eigenvalues -- 0.12159 0.12289 0.13038 0.13387 0.14456 Alpha virt. eigenvalues -- 0.15638 0.15742 0.18389 0.19112 0.20340 Alpha virt. eigenvalues -- 0.20781 0.21474 0.22349 0.22697 0.24168 Alpha virt. eigenvalues -- 0.24691 0.27059 0.27233 0.28982 0.33886 Alpha virt. eigenvalues -- 0.34606 0.36416 0.39638 0.46241 0.47351 Alpha virt. eigenvalues -- 0.48910 0.50044 0.50118 0.50858 0.53383 Alpha virt. eigenvalues -- 0.53684 0.56748 0.57262 0.58188 0.60813 Alpha virt. eigenvalues -- 0.61252 0.61815 0.63054 0.65788 0.66487 Alpha virt. eigenvalues -- 0.68593 0.69470 0.69527 0.70512 0.73672 Alpha virt. eigenvalues -- 0.74198 0.77119 0.78114 0.78822 0.80716 Alpha virt. eigenvalues -- 0.82483 0.83470 0.85230 0.87305 0.87619 Alpha virt. eigenvalues -- 0.88490 0.91247 0.97985 1.01659 1.03869 Alpha virt. eigenvalues -- 1.06967 1.08495 1.14714 1.16547 1.17082 Alpha virt. eigenvalues -- 1.20785 1.23508 1.25493 1.28336 1.33938 Alpha virt. eigenvalues -- 1.34178 1.40065 1.42964 1.44871 1.49645 Alpha virt. eigenvalues -- 1.53991 1.57248 1.63914 1.63973 1.69488 Alpha virt. eigenvalues -- 1.77373 1.79735 1.85285 1.88075 1.99579 Alpha virt. eigenvalues -- 2.03565 2.05428 2.08530 2.14061 2.17418 Alpha virt. eigenvalues -- 2.25663 2.28788 2.39708 2.43008 2.44723 Alpha virt. eigenvalues -- 2.53998 2.63293 2.68305 2.68949 2.71660 Alpha virt. eigenvalues -- 2.75171 2.77872 2.79996 2.83951 2.89171 Alpha virt. eigenvalues -- 2.93839 2.94716 2.98431 3.06466 3.07310 Alpha virt. eigenvalues -- 3.10935 3.15946 3.17901 3.20254 3.23671 Alpha virt. eigenvalues -- 3.23767 3.27308 3.30747 3.31078 3.34354 Alpha virt. eigenvalues -- 3.39160 3.44047 3.46831 3.47713 3.50176 Alpha virt. eigenvalues -- 3.52130 3.56190 3.60809 3.60946 3.62764 Alpha virt. eigenvalues -- 3.66430 3.68454 3.77069 3.79523 3.83923 Alpha virt. eigenvalues -- 3.89681 3.97886 4.05610 4.12490 4.16666 Alpha virt. eigenvalues -- 4.23972 4.45128 4.62264 4.80384 4.80459 Alpha virt. eigenvalues -- 4.81710 5.05490 5.11797 5.18057 5.72013 Alpha virt. eigenvalues -- 23.78956 23.82898 24.07154 24.11934 24.20571 Alpha virt. eigenvalues -- 35.84839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148303 0.522797 -0.032597 0.062326 -0.120961 0.003079 2 C 0.522797 4.874911 0.247647 0.178218 -0.193959 0.012652 3 C -0.032597 0.247647 4.757672 0.302441 0.356334 -0.037091 4 C 0.062326 0.178218 0.302441 5.634049 -1.059471 0.327471 5 C -0.120961 -0.193959 0.356334 -1.059471 7.237893 0.091404 6 N 0.003079 0.012652 -0.037091 0.327471 0.091404 6.840720 7 H 0.003704 -0.009507 -0.046567 0.426690 -0.056156 -0.002718 8 H -0.010009 -0.033182 0.375118 -0.000740 -0.009895 0.001553 9 H -0.041286 0.388870 -0.036220 -0.006791 0.013931 -0.000112 10 H 0.393672 -0.044347 0.001104 0.006240 0.002800 -0.000030 11 H 0.383893 -0.019572 0.016439 -0.001338 0.000200 0.000001 7 8 9 10 11 1 C 0.003704 -0.010009 -0.041286 0.393672 0.383893 2 C -0.009507 -0.033182 0.388870 -0.044347 -0.019572 3 C -0.046567 0.375118 -0.036220 0.001104 0.016439 4 C 0.426690 -0.000740 -0.006791 0.006240 -0.001338 5 C -0.056156 -0.009895 0.013931 0.002800 0.000200 6 N -0.002718 0.001553 -0.000112 -0.000030 0.000001 7 H 0.559554 0.006459 0.005849 0.000072 -0.000032 8 H 0.006459 0.560269 0.005317 0.004910 -0.000246 9 H 0.005849 0.005317 0.587661 0.006878 -0.008898 10 H 0.000072 0.004910 0.006878 0.562753 -0.036494 11 H -0.000032 -0.000246 -0.008898 -0.036494 0.556519 Mulliken charges: 1 1 C -0.312921 2 C 0.075473 3 C 0.095720 4 C 0.130905 5 C -0.262121 6 N -0.236929 7 H 0.112653 8 H 0.100446 9 H 0.084801 10 H 0.102443 11 H 0.109529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100949 2 C 0.160275 3 C 0.196166 4 C 0.243558 5 C -0.262121 6 N -0.236929 APT charges: 1 1 C -0.084000 2 C -0.046294 3 C 0.175725 4 C -0.099177 5 C 0.215032 6 N -0.381989 7 H 0.058261 8 H 0.043217 9 H 0.026594 10 H 0.044420 11 H 0.048210 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008630 2 C -0.019701 3 C 0.218942 4 C -0.040916 5 C 0.215032 6 N -0.381989 Electronic spatial extent (au): = 808.6325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8838 Y= 3.8551 Z= 0.0000 Tot= 4.8144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0316 YY= -41.2744 ZZ= -38.4063 XY= -7.5339 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8725 YY= -2.3703 ZZ= 0.4978 XY= -7.5339 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4335 YYY= 47.1545 ZZZ= -0.0000 XYY= 25.9834 XXY= 17.7995 XXZ= 0.0000 XZZ= -1.3162 YZZ= -2.7925 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0728 YYYY= -891.0853 ZZZZ= -44.7381 XXXY= -188.6276 XXXZ= -0.0000 YYYX= -217.7953 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -209.8978 XXZZ= -51.7252 YYZZ= -159.4259 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -59.5712 N-N= 1.784661797834D+02 E-N=-9.333942946859D+02 KE= 2.472628804235D+02 Symmetry A' KE= 2.400889115024D+02 Symmetry A" KE= 7.173968921054D+00 Exact polarizability: 62.435 24.007 123.967 0.000 -0.000 39.896 Approx polarizability: 93.091 35.775 204.980 0.000 -0.000 57.987 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 --- -0.0008 -0.0005 0.0006 1.2032 2.3700 15.0774 Low frequencies --- 138.4337 140.8959 205.8010 Diagonal vibrational polarizability: 4.9043450 3.5974000 5.3748487 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 138.4337 140.8939 205.8008 Red. masses -- 4.9850 2.9552 2.8470 Frc consts -- 0.0563 0.0346 0.0710 IR Inten -- 4.5818 0.0452 2.7862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.05 0.00 -0.00 -0.00 -0.19 0.00 0.00 -0.10 2 6 0.03 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.24 3 6 0.19 -0.14 -0.00 0.00 -0.00 0.33 -0.00 0.00 0.03 4 6 0.22 -0.14 -0.00 0.00 -0.00 0.05 -0.00 0.00 -0.22 5 6 0.09 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 6 7 -0.20 0.30 0.00 -0.00 0.00 -0.16 0.00 -0.00 0.16 7 1 0.20 -0.19 -0.00 0.00 -0.00 -0.30 -0.00 0.00 -0.35 8 1 0.16 -0.24 -0.00 0.00 -0.00 0.66 -0.00 0.00 0.10 9 1 0.11 0.21 0.00 0.00 0.00 -0.16 -0.00 -0.00 0.64 10 1 -0.37 -0.30 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.54 11 1 -0.45 0.15 0.00 -0.00 0.00 -0.53 0.00 -0.00 0.03 4 5 6 A' A' A" Frequencies -- 320.9047 460.5594 484.7045 Red. masses -- 3.7112 4.2467 3.0780 Frc consts -- 0.2252 0.5307 0.4261 IR Inten -- 4.3412 0.3783 4.4102 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.00 0.09 0.30 -0.00 -0.00 -0.00 0.01 2 6 -0.22 -0.06 0.00 -0.06 0.23 -0.00 -0.00 0.00 -0.01 3 6 -0.22 -0.05 0.00 0.11 -0.09 0.00 -0.00 -0.00 -0.08 4 6 0.10 0.01 -0.00 0.04 -0.16 0.00 0.00 0.00 -0.12 5 6 0.24 -0.10 -0.00 -0.05 -0.21 -0.00 0.00 -0.00 0.37 6 7 -0.04 0.19 0.00 -0.16 -0.11 -0.00 -0.00 0.00 -0.15 7 1 0.20 0.27 -0.00 0.01 -0.26 -0.00 0.00 0.00 -0.54 8 1 -0.28 -0.22 0.00 0.06 -0.21 0.00 -0.00 -0.00 0.27 9 1 -0.28 -0.24 0.00 -0.02 0.35 -0.00 0.00 0.00 0.34 10 1 0.26 0.33 -0.00 0.20 0.59 -0.00 -0.00 -0.00 -0.38 11 1 0.37 -0.28 -0.00 0.29 0.09 0.00 -0.00 0.00 0.43 7 8 9 A' A" A" Frequencies -- 575.8533 665.9418 869.1217 Red. masses -- 4.4926 1.6443 1.7611 Frc consts -- 0.8777 0.4296 0.7838 IR Inten -- 0.4261 2.2410 15.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 2 6 -0.20 -0.03 -0.00 0.00 -0.00 -0.17 -0.00 0.00 -0.07 3 6 0.03 -0.17 0.00 0.00 0.00 0.06 -0.00 -0.00 0.16 4 6 0.15 -0.12 0.00 -0.00 0.00 0.11 0.00 -0.00 -0.19 5 6 -0.21 0.37 -0.00 0.00 -0.00 -0.11 -0.00 0.00 0.05 6 7 0.17 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.01 7 1 0.04 -0.40 -0.00 -0.00 0.00 -0.18 0.00 0.00 0.89 8 1 -0.06 -0.45 0.00 0.00 0.00 0.31 -0.00 -0.00 -0.17 9 1 -0.19 -0.01 0.00 0.00 -0.00 0.24 -0.00 0.00 -0.04 10 1 0.15 0.35 -0.00 -0.00 -0.00 -0.48 -0.00 -0.00 -0.14 11 1 0.27 -0.26 0.00 -0.00 0.00 0.72 -0.00 0.00 0.28 10 11 12 A" A' A" Frequencies -- 957.7854 965.4917 982.8089 Red. masses -- 1.2437 1.5162 1.3446 Frc consts -- 0.6722 0.8327 0.7652 IR Inten -- 20.4976 2.2083 20.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.11 0.07 0.00 -0.00 -0.00 -0.09 2 6 -0.00 0.00 0.01 0.04 0.03 0.00 -0.00 -0.00 0.11 3 6 -0.00 0.00 0.05 -0.12 -0.03 -0.00 0.00 -0.00 -0.11 4 6 0.00 0.00 0.00 0.08 -0.03 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.04 0.02 -0.00 0.00 0.00 -0.01 6 7 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.20 0.09 0.01 0.00 -0.00 -0.00 0.33 8 1 -0.00 -0.00 -0.34 -0.21 -0.26 0.00 0.00 0.00 0.68 9 1 -0.00 -0.00 0.23 -0.07 -0.29 -0.00 0.00 0.00 -0.45 10 1 -0.00 -0.00 0.71 -0.13 -0.52 -0.00 0.00 0.00 0.12 11 1 -0.00 0.00 0.51 -0.35 0.58 -0.00 0.00 -0.00 0.43 13 14 15 A' A" A' Frequencies -- 1020.1603 1037.5254 1197.1704 Red. masses -- 4.8167 1.0942 2.0389 Frc consts -- 2.9535 0.6940 1.7217 IR Inten -- 1.3162 47.3177 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 2 6 -0.06 -0.03 0.00 -0.00 0.00 -0.07 0.20 0.03 -0.00 3 6 0.03 0.17 -0.00 -0.00 0.00 -0.05 -0.19 -0.10 -0.00 4 6 0.39 0.20 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 5 6 -0.18 -0.04 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 -0.00 6 7 -0.17 -0.19 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 7 1 0.52 0.53 0.00 0.00 0.00 0.28 0.20 0.43 0.00 8 1 -0.00 0.03 0.00 -0.00 -0.00 0.48 -0.19 -0.09 0.00 9 1 -0.09 -0.10 -0.00 -0.00 -0.00 0.69 0.40 0.58 -0.00 10 1 0.02 0.05 -0.00 0.00 -0.00 0.35 0.07 0.30 -0.00 11 1 0.12 -0.28 0.00 0.00 0.00 -0.27 0.11 -0.18 0.00 16 17 18 A' A' A' Frequencies -- 1292.6628 1320.7965 1335.2905 Red. masses -- 1.2782 1.4543 1.3041 Frc consts -- 1.2584 1.4947 1.3700 IR Inten -- 0.8566 4.0570 3.5236 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.07 0.06 0.00 0.07 -0.06 0.00 2 6 -0.08 -0.03 -0.00 0.08 -0.05 0.00 -0.07 0.03 -0.00 3 6 0.03 -0.08 -0.00 -0.09 0.04 -0.00 -0.08 0.05 -0.00 4 6 -0.02 -0.07 0.00 0.08 -0.08 0.00 0.07 -0.02 0.00 5 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 6 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.23 0.60 -0.00 -0.03 -0.39 -0.00 -0.11 -0.52 -0.00 8 1 0.28 0.64 -0.00 0.10 0.62 0.00 0.03 0.38 -0.00 9 1 -0.03 0.12 0.00 -0.06 -0.48 -0.00 0.13 0.64 -0.00 10 1 -0.01 -0.09 -0.00 0.05 0.41 -0.00 -0.04 -0.34 -0.00 11 1 -0.11 0.20 -0.00 -0.06 0.06 0.00 0.03 -0.04 0.00 19 20 21 A' A' A' Frequencies -- 1458.5092 1642.1035 1685.2606 Red. masses -- 1.2644 4.3097 4.3163 Frc consts -- 1.5848 6.8470 7.2227 IR Inten -- 3.2220 22.1405 9.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.25 0.00 0.04 -0.25 0.00 2 6 -0.03 -0.12 -0.00 0.02 -0.20 0.00 0.01 0.34 -0.00 3 6 0.02 -0.00 -0.00 -0.01 -0.29 -0.00 -0.02 -0.28 -0.00 4 6 0.01 0.07 0.00 0.03 0.33 0.00 0.01 0.20 0.00 5 6 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 6 7 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 7 1 -0.07 -0.11 -0.00 -0.24 -0.33 0.00 -0.15 -0.17 -0.00 8 1 -0.02 -0.13 -0.00 0.20 0.25 -0.00 0.22 0.37 -0.00 9 1 0.12 0.31 -0.00 0.15 0.07 -0.00 -0.25 -0.37 0.00 10 1 0.23 0.53 -0.00 -0.29 -0.36 -0.00 0.27 0.28 0.00 11 1 -0.46 0.54 0.00 0.39 -0.18 0.00 -0.32 0.10 0.00 22 23 24 A' A' A' Frequencies -- 2308.8612 3136.7995 3141.8552 Red. masses -- 12.6246 1.0660 1.0835 Frc consts -- 39.6518 6.1801 6.3019 IR Inten -- 42.0793 5.1411 1.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 0.05 0.00 0.02 -0.04 0.00 2 6 0.00 0.01 0.00 -0.05 0.01 -0.00 -0.06 0.03 -0.00 3 6 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 4 6 -0.08 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.58 0.56 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.42 -0.41 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 8 1 -0.00 0.01 -0.00 -0.21 0.08 -0.00 -0.21 0.07 -0.00 9 1 -0.00 -0.00 -0.00 0.58 -0.20 0.00 0.67 -0.23 0.00 10 1 0.01 -0.00 0.00 0.53 -0.19 0.00 -0.54 0.20 0.00 11 1 -0.00 -0.00 -0.00 -0.38 -0.33 -0.00 0.26 0.22 -0.00 25 26 27 A' A' A' Frequencies -- 3154.1035 3163.2660 3227.6760 Red. masses -- 1.0924 1.0854 1.1162 Frc consts -- 6.4029 6.3988 6.8511 IR Inten -- 1.5701 5.9600 5.1568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.03 0.00 2 6 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 3 6 -0.06 0.03 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 4 6 0.05 -0.02 0.00 -0.06 0.02 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.55 0.20 0.00 0.76 -0.28 0.00 0.00 -0.00 -0.00 8 1 0.72 -0.25 0.00 0.52 -0.18 0.00 0.02 -0.00 0.00 9 1 0.25 -0.09 -0.00 0.17 -0.05 -0.00 0.11 -0.04 -0.00 10 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.55 -0.22 -0.00 11 1 -0.04 -0.03 0.00 -0.02 -0.02 -0.00 0.59 0.53 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 66.911291 1250.200977 1317.112268 X 0.413130 0.910672 0.000000 Y 0.910672 -0.413130 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.29446 0.06928 0.06576 Rotational constants (GHZ): 26.97215 1.44356 1.37023 Zero-point vibrational energy 220653.2 (Joules/Mol) 52.73739 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.18 202.71 296.10 461.71 662.64 (Kelvin) 697.38 828.52 958.14 1250.47 1378.04 1389.13 1414.04 1467.78 1492.77 1722.46 1859.85 1900.33 1921.19 2098.47 2362.62 2424.71 3321.94 4513.15 4520.43 4538.05 4551.23 4643.91 Zero-point correction= 0.084042 (Hartree/Particle) Thermal correction to Energy= 0.090247 Thermal correction to Enthalpy= 0.091191 Thermal correction to Gibbs Free Energy= 0.054456 Sum of electronic and zero-point Energies= -248.232590 Sum of electronic and thermal Energies= -248.226386 Sum of electronic and thermal Enthalpies= -248.225441 Sum of electronic and thermal Free Energies= -248.262176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.631 21.133 77.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 26.202 Vibrational 54.853 15.172 12.095 Vibration 1 0.614 1.915 2.825 Vibration 2 0.615 1.912 2.792 Vibration 3 0.640 1.832 2.081 Vibration 4 0.706 1.634 1.305 Vibration 5 0.818 1.338 0.764 Vibration 6 0.841 1.284 0.697 Vibration 7 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.895119D-25 -25.048119 -57.675426 Total V=0 0.406123D+14 13.608657 31.335092 Vib (Bot) 0.272736D-37 -37.564258 -86.494901 Vib (Bot) 1 0.146945D+01 0.167154 0.384886 Vib (Bot) 2 0.144283D+01 0.159216 0.366609 Vib (Bot) 3 0.966698D+00 -0.014709 -0.033869 Vib (Bot) 4 0.585471D+00 -0.232494 -0.535338 Vib (Bot) 5 0.369136D+00 -0.432814 -0.996590 Vib (Bot) 6 0.343653D+00 -0.463880 -1.068123 Vib (Bot) 7 0.265717D+00 -0.575580 -1.325322 Vib (V=0) 0.123742D+02 1.092518 2.515617 Vib (V=0) 1 0.205218D+01 0.312216 0.718904 Vib (V=0) 2 0.202701D+01 0.306856 0.706563 Vib (V=0) 3 0.158835D+01 0.200946 0.462696 Vib (V=0) 4 0.126992D+01 0.103776 0.238954 Vib (V=0) 5 0.112150D+01 0.049799 0.114666 Vib (V=0) 6 0.110671D+01 0.044034 0.101392 Vib (V=0) 7 0.106622D+01 0.027847 0.064120 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276212D+08 7.441242 17.134094 Rotational 0.118822D+06 5.074897 11.685381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018962 -0.000000000 0.000010077 2 6 -0.000017615 0.000000000 -0.000005061 3 6 0.000024973 -0.000000000 0.000036378 4 6 -0.000008337 -0.000000000 -0.000054986 5 6 0.000031212 -0.000000000 0.000046609 6 7 -0.000016643 0.000000000 -0.000011476 7 1 -0.000000188 0.000000000 0.000001093 8 1 -0.000022492 0.000000000 -0.000002405 9 1 0.000011028 -0.000000000 -0.000007683 10 1 -0.000014043 0.000000000 -0.000006052 11 1 -0.000006857 0.000000000 -0.000006494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054986 RMS 0.000017760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037331 RMS 0.000013274 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 --- 0.00795 0.02318 0.02470 0.02792 0.03076 Eigenvalues --- 0.04028 0.04173 0.05660 0.07872 0.10549 Eigenvalues --- 0.11077 0.11480 0.12061 0.13272 0.14675 Eigenvalues --- 0.16080 0.18945 0.34272 0.35024 0.35147 Eigenvalues --- 0.35384 0.35637 0.36108 0.37576 0.58019 Eigenvalues --- 0.60076 1.20614 Angle between quadratic step and forces= 26.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033819 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 0.00000 0.00000 -0.00001 -0.00001 2.52516 R2 2.04918 -0.00001 0.00000 -0.00002 -0.00002 2.04916 R3 2.04522 0.00001 0.00000 0.00003 0.00003 2.04525 R4 2.73350 0.00002 0.00000 0.00006 0.00006 2.73356 R5 2.05345 -0.00001 0.00000 -0.00004 -0.00004 2.05341 R6 2.54097 -0.00002 0.00000 -0.00006 -0.00006 2.54091 R7 2.05216 -0.00002 0.00000 -0.00005 -0.00005 2.05211 R8 2.68619 0.00003 0.00000 0.00007 0.00007 2.68626 R9 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R10 2.18146 -0.00002 0.00000 -0.00002 -0.00002 2.18144 A1 2.11929 0.00002 0.00000 0.00016 0.00016 2.11944 A2 2.12116 -0.00001 0.00000 -0.00006 -0.00006 2.12110 A3 2.04274 -0.00001 0.00000 -0.00010 -0.00010 2.04264 A4 2.15292 0.00002 0.00000 0.00012 0.00012 2.15303 A5 2.08921 -0.00001 0.00000 -0.00006 -0.00006 2.08915 A6 2.04106 -0.00001 0.00000 -0.00005 -0.00005 2.04100 A7 2.15884 -0.00001 0.00000 -0.00012 -0.00012 2.15872 A8 2.04642 -0.00001 0.00000 -0.00007 -0.00007 2.04635 A9 2.07793 0.00002 0.00000 0.00019 0.00019 2.07812 A10 2.14622 0.00004 0.00000 0.00026 0.00026 2.14648 A11 2.11026 -0.00002 0.00000 -0.00011 -0.00011 2.11015 A12 2.02670 -0.00002 0.00000 -0.00015 -0.00015 2.02655 A13 3.16312 -0.00000 0.00000 0.00003 0.00003 3.16315 A14 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.733957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4465 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3446 -DE/DX = 0.0 ! ! R7 R(3,8) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4215 -DE/DX = 0.0 ! ! R9 R(4,7) 1.085 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1544 -DE/DX = 0.0 ! ! A1 A(2,1,10) 121.4262 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.5334 -DE/DX = 0.0 ! ! A3 A(10,1,11) 117.0404 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3531 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7031 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9438 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.6924 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.2511 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.0565 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.9695 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.9091 -DE/DX = 0.0 ! ! A12 A(5,4,7) 116.1214 -DE/DX = 0.0 ! ! A13 L(4,5,6,8,-1) 181.2336 -DE/DX = 0.0 ! ! A14 L(4,5,6,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 180.0 -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 0.189412D+01 0.481438D+01 0.160590D+02 x -0.144405D+01 -0.367042D+01 -0.122432D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.122573D+01 -0.311549D+01 -0.103921D+02 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 0.754330D+02 0.111780D+02 0.124372D+02 aniso 0.860819D+02 0.127560D+02 0.141930D+02 xx 0.759221D+02 0.112505D+02 0.125179D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398963D+02 0.591202D+01 0.657801D+01 zx 0.349902D+02 0.518501D+01 0.576911D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.110481D+03 0.163715D+02 0.182158D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03156632 -0.00000000 -0.00408919 6 -1.82566848 -0.00000000 -1.71498113 6 -1.38400344 -0.00000000 -4.41256167 6 -3.24262897 -0.00000000 -6.14519473 6 -2.77520052 -0.00000000 -8.79039933 7 -2.44193463 -0.00000000 -10.94625371 1 -5.21264623 -0.00000000 -5.57657087 1 0.56824059 0.00000000 -5.04510587 1 -3.78250245 -0.00000000 -1.09252576 1 2.00212677 0.00000000 -0.56625181 1 -0.36281305 -0.00000000 2.00274216 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189412D+01 0.481438D+01 0.160590D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.189412D+01 0.481438D+01 0.160590D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.754330D+02 0.111780D+02 0.124372D+02 aniso 0.860819D+02 0.127560D+02 0.141930D+02 xx 0.614833D+02 0.911089D+01 0.101372D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398963D+02 0.591202D+01 0.657801D+01 zx 0.227345D+02 0.336890D+01 0.374841D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.124919D+03 0.185111D+02 0.205964D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H5N1\BESSELMAN\06-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C5H5N E-1-cyano-1,3-butadiene\\0,1\C,0.0124593578,0.,-0. 0113347445\C,0.0667034573,0.,1.3238250578\C,1.3062544026,0.,2.06940471 43\C,1.3687934508,0.,3.4125706545\C,2.5960364203,0.,4.1298206647\N,3.5 799140664,0.,4.7336230191\H,0.4647729082,0.,4.0126298833\H,2.229976536 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was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 5 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 22.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 6 08:21:43 2024.