Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200348/Gau-3238.inp" -scrdir="/scratch/webmo-13362/200348/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3239. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------------- C5H6N2 4-aminopyridine Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.26592 B2 1.26592 B3 1.34286 B4 1.34338 B5 1.34338 B6 1.10358 B7 1.37671 B8 1.01939 B9 1.01939 B10 1.10358 B11 1.10421 B12 1.10421 A1 117.43185 A2 123.94602 A3 118.9354 A4 116.80509 A5 120.67911 A6 121.5971 A7 114.64657 A8 114.64657 A9 120.38549 A10 116.1452 A11 116.1452 D1 0.00456 D2 -0.08995 D3 0.16698 D4 179.85859 D5 179.86533 D6 -23.97035 D7 -155.71356 D8 179.93554 D9 179.9579 D10 -179.9579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2659 estimate D2E/DX2 ! ! R2 R(1,6) 1.3429 estimate D2E/DX2 ! ! R3 R(1,13) 1.1042 estimate D2E/DX2 ! ! R4 R(2,3) 1.2659 estimate D2E/DX2 ! ! R5 R(3,4) 1.3429 estimate D2E/DX2 ! ! R6 R(3,12) 1.1042 estimate D2E/DX2 ! ! R7 R(4,5) 1.3434 estimate D2E/DX2 ! ! R8 R(4,11) 1.1036 estimate D2E/DX2 ! ! R9 R(5,6) 1.3434 estimate D2E/DX2 ! ! R10 R(5,8) 1.3767 estimate D2E/DX2 ! ! R11 R(6,7) 1.1036 estimate D2E/DX2 ! ! R12 R(8,9) 1.0194 estimate D2E/DX2 ! ! R13 R(8,10) 1.0194 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.946 estimate D2E/DX2 ! ! A2 A(2,1,13) 116.1452 estimate D2E/DX2 ! ! A3 A(6,1,13) 119.9088 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.4319 estimate D2E/DX2 ! ! A5 A(2,3,4) 123.946 estimate D2E/DX2 ! ! A6 A(2,3,12) 116.1452 estimate D2E/DX2 ! ! A7 A(4,3,12) 119.9088 estimate D2E/DX2 ! ! A8 A(3,4,5) 118.9354 estimate D2E/DX2 ! ! A9 A(3,4,11) 120.3855 estimate D2E/DX2 ! ! A10 A(5,4,11) 120.6791 estimate D2E/DX2 ! ! A11 A(4,5,6) 116.8051 estimate D2E/DX2 ! ! A12 A(4,5,8) 121.5971 estimate D2E/DX2 ! ! A13 A(6,5,8) 121.5971 estimate D2E/DX2 ! ! A14 A(1,6,5) 118.9354 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.3855 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.6791 estimate D2E/DX2 ! ! A17 A(5,8,9) 114.6466 estimate D2E/DX2 ! ! A18 A(5,8,10) 114.6466 estimate D2E/DX2 ! ! A19 A(9,8,10) 112.0925 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0046 estimate D2E/DX2 ! ! D2 D(13,1,2,3) -179.9579 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.09 estimate D2E/DX2 ! ! D4 D(2,1,6,7) -179.9355 estimate D2E/DX2 ! ! D5 D(13,1,6,5) -179.9584 estimate D2E/DX2 ! ! D6 D(13,1,6,7) 0.0161 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0046 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 179.9579 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -0.09 estimate D2E/DX2 ! ! D10 D(2,3,4,11) 179.9355 estimate D2E/DX2 ! ! D11 D(12,3,4,5) 179.9584 estimate D2E/DX2 ! ! D12 D(12,3,4,11) -0.0161 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.167 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 179.8653 estimate D2E/DX2 ! ! D15 D(11,4,5,6) -179.8586 estimate D2E/DX2 ! ! D16 D(11,4,5,8) -0.1602 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -0.167 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 179.8586 estimate D2E/DX2 ! ! D19 D(8,5,6,1) -179.8653 estimate D2E/DX2 ! ! D20 D(8,5,6,7) 0.1602 estimate D2E/DX2 ! ! D21 D(4,5,8,9) -23.9704 estimate D2E/DX2 ! ! D22 D(4,5,8,10) -155.7136 estimate D2E/DX2 ! ! D23 D(6,5,8,9) 155.7136 estimate D2E/DX2 ! ! D24 D(6,5,8,10) 23.9704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 66 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 7 0 0.000000 0.000000 1.265919 3 6 0 1.123579 0.000000 1.849120 4 6 0 2.302343 0.000089 1.205846 5 6 0 2.309689 -0.001662 -0.137514 6 6 0 1.113992 0.000089 -0.749871 7 1 0 1.045457 0.001154 -1.851320 8 7 0 3.486227 0.001087 -0.852413 9 1 0 4.287965 0.380681 -0.350141 10 1 0 3.409786 0.380681 -1.795396 11 1 0 3.248371 0.001154 1.774106 12 1 0 1.098785 0.000728 2.953049 13 1 0 -0.991225 0.000728 -0.486566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.265919 0.000000 3 C 2.163718 1.265919 0.000000 4 C 2.599009 2.303126 1.342865 0.000000 5 C 2.313779 2.702645 2.313779 1.343382 0.000000 6 C 1.342865 2.303126 2.599009 2.288451 1.343382 7 H 2.126116 3.287882 3.701265 3.305455 2.129653 8 N 3.588925 4.079352 3.588925 2.374450 1.376710 9 H 4.319046 4.598175 3.872339 2.551204 2.026073 10 H 3.872339 4.598175 4.319046 3.221605 2.026073 11 H 3.701265 3.287882 2.126116 1.103580 2.129653 12 H 3.150845 2.013389 1.104207 2.121620 3.319318 13 H 1.104207 2.013389 3.150845 3.702951 3.319318 6 7 8 9 10 6 C 0.000000 7 H 1.103580 0.000000 8 N 2.374450 2.637266 0.000000 9 H 3.221605 3.593249 1.019388 0.000000 10 H 2.551204 2.395250 1.019388 1.691141 0.000000 11 H 3.305455 4.242233 2.637266 2.395250 3.593249 12 H 3.702951 4.804665 4.492373 4.607201 5.294603 13 H 2.121620 2.451658 4.492373 5.294603 4.607201 11 12 13 11 H 0.000000 12 H 2.451658 0.000000 13 H 4.804665 4.024809 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015200 -1.158688 1.081859 2 7 0 -0.015157 -1.816056 0.000000 3 6 0 -0.015200 -1.158688 -1.081859 4 6 0 -0.015200 0.182728 -1.144225 5 6 0 -0.016997 0.886588 0.000000 6 6 0 -0.015200 0.182728 1.144225 7 1 0 -0.014168 0.696120 2.121117 8 7 0 -0.014339 2.263295 0.000000 9 1 0 0.365226 2.687668 -0.845571 10 1 0 0.365226 2.687668 0.845571 11 1 0 -0.014168 0.696120 -2.121117 12 1 0 -0.014432 -1.753127 -2.012405 13 1 0 -0.014432 -1.753127 2.012405 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4423509 2.7726141 1.9422815 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.3419954382 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 4.82D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.616773930 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.35032 -14.29670 -10.22688 -10.20164 -10.20164 Alpha occ. eigenvalues -- -10.17492 -10.17491 -0.97213 -0.92773 -0.78940 Alpha occ. eigenvalues -- -0.76499 -0.64235 -0.61890 -0.53849 -0.53398 Alpha occ. eigenvalues -- -0.46040 -0.45797 -0.43756 -0.41957 -0.41927 Alpha occ. eigenvalues -- -0.35184 -0.34733 -0.26068 -0.23733 -0.23019 Alpha virt. eigenvalues -- 0.00903 0.01761 0.07357 0.10622 0.11243 Alpha virt. eigenvalues -- 0.15869 0.17583 0.19580 0.19610 0.25416 Alpha virt. eigenvalues -- 0.33582 0.35267 0.35879 0.36292 0.48100 Alpha virt. eigenvalues -- 0.49955 0.51651 0.55664 0.56763 0.58533 Alpha virt. eigenvalues -- 0.59789 0.61567 0.62693 0.63155 0.66333 Alpha virt. eigenvalues -- 0.68574 0.71949 0.73009 0.74507 0.79461 Alpha virt. eigenvalues -- 0.81756 0.83844 0.84680 0.88297 0.88429 Alpha virt. eigenvalues -- 0.88803 0.89262 0.90125 0.98598 1.00588 Alpha virt. eigenvalues -- 1.01524 1.08330 1.12218 1.19090 1.19561 Alpha virt. eigenvalues -- 1.25802 1.26326 1.30563 1.34066 1.43428 Alpha virt. eigenvalues -- 1.49278 1.50287 1.53122 1.53682 1.56016 Alpha virt. eigenvalues -- 1.71146 1.73943 1.85691 1.86211 1.92896 Alpha virt. eigenvalues -- 1.94461 1.98033 2.00680 2.13692 2.15583 Alpha virt. eigenvalues -- 2.16715 2.22736 2.28771 2.30434 2.34160 Alpha virt. eigenvalues -- 2.35976 2.41336 2.48093 2.48714 2.54767 Alpha virt. eigenvalues -- 2.60853 2.61572 2.72691 2.78761 2.83642 Alpha virt. eigenvalues -- 2.88276 2.95504 3.00087 3.17992 3.56804 Alpha virt. eigenvalues -- 3.84166 4.09573 4.12794 4.25490 4.29698 Alpha virt. eigenvalues -- 4.35156 4.67916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.720501 0.531121 -0.086551 -0.055364 -0.003991 0.508965 2 N 0.531121 6.570714 0.531121 -0.040273 -0.062280 -0.040273 3 C -0.086551 0.531121 4.720501 0.508965 -0.003991 -0.055364 4 C -0.055364 -0.040273 0.508965 5.089169 0.551935 -0.046978 5 C -0.003991 -0.062280 -0.003991 0.551935 4.403144 0.551935 6 C 0.508965 -0.040273 -0.055364 -0.046978 0.551935 5.089169 7 H -0.033499 0.006290 0.000125 0.008723 -0.048646 0.334393 8 N 0.006433 0.000266 0.006433 -0.084754 0.321293 -0.084754 9 H -0.000195 0.000043 0.000021 -0.008905 -0.023472 0.006516 10 H 0.000021 0.000043 -0.000195 0.006516 -0.023472 -0.008905 11 H 0.000125 0.006290 -0.033499 0.334393 -0.048646 0.008723 12 H 0.005510 -0.057710 0.375918 -0.073404 0.002548 0.001041 13 H 0.375918 -0.057710 0.005510 0.001041 0.002548 -0.073404 7 8 9 10 11 12 1 C -0.033499 0.006433 -0.000195 0.000021 0.000125 0.005510 2 N 0.006290 0.000266 0.000043 0.000043 0.006290 -0.057710 3 C 0.000125 0.006433 0.000021 -0.000195 -0.033499 0.375918 4 C 0.008723 -0.084754 -0.008905 0.006516 0.334393 -0.073404 5 C -0.048646 0.321293 -0.023472 -0.023472 -0.048646 0.002548 6 C 0.334393 -0.084754 0.006516 -0.008905 0.008723 0.001041 7 H 0.622545 -0.010575 -0.000045 0.006941 -0.000159 0.000044 8 N -0.010575 7.025742 0.311607 0.311607 -0.010575 -0.000154 9 H -0.000045 0.311607 0.416051 -0.030012 0.006941 -0.000006 10 H 0.006941 0.311607 -0.030012 0.416051 -0.000045 0.000006 11 H -0.000159 -0.010575 0.006941 -0.000045 0.622545 -0.002802 12 H 0.000044 -0.000154 -0.000006 0.000006 -0.002802 0.627784 13 H -0.002802 -0.000154 0.000006 -0.000006 0.000044 -0.000207 13 1 C 0.375918 2 N -0.057710 3 C 0.005510 4 C 0.001041 5 C 0.002548 6 C -0.073404 7 H -0.002802 8 N -0.000154 9 H 0.000006 10 H -0.000006 11 H 0.000044 12 H -0.000207 13 H 0.627784 Mulliken charges: 1 1 C 0.031007 2 N -0.387646 3 C 0.031007 4 C -0.191065 5 C 0.381092 6 C -0.191065 7 H 0.116665 8 N -0.792417 9 H 0.321448 10 H 0.321448 11 H 0.116665 12 H 0.121430 13 H 0.121430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152437 2 N -0.387646 3 C 0.152437 4 C -0.074400 5 C 0.381092 6 C -0.074400 8 N -0.149521 Electronic spatial extent (au): = 624.3360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1849 Y= 3.3258 Z= 0.0000 Tot= 3.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6000 YY= -40.3085 ZZ= -34.9399 XY= 3.5597 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3172 YY= -1.0257 ZZ= 4.3429 XY= 3.5597 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0753 YYY= 33.6929 ZZZ= 0.0000 XYY= 10.3175 XXY= 0.5233 XXZ= 0.0000 XZZ= 0.8922 YZZ= 3.6885 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.3460 YYYY= -496.2291 ZZZZ= -252.5588 XXXY= -1.9864 XXXZ= 0.0000 YYYX= 24.8864 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.2405 XXZZ= -55.7299 YYZZ= -104.9460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3375 N-N= 2.833419954382D+02 E-N=-1.272332678688D+03 KE= 3.017249598454D+02 Symmetry A' KE= 2.177893972205D+02 Symmetry A" KE= 8.393556262487D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.057379189 -0.001048541 -0.065350844 2 7 -0.080105063 0.000348918 0.048674151 3 6 0.031568553 -0.001048541 0.081034133 4 6 0.057375864 -0.001241366 0.046140689 5 6 0.045486788 0.005172679 -0.027639087 6 6 -0.014519930 -0.001241366 -0.072181193 7 1 0.000376557 0.000177107 0.009245699 8 7 0.016725750 0.003700761 -0.010163049 9 1 -0.003594185 -0.002699293 -0.004375039 10 1 0.002227290 -0.002699293 0.005205604 11 1 -0.008032630 0.000177107 -0.004593647 12 1 0.003077602 0.000200915 -0.006055666 13 1 0.006792594 0.000200915 0.000058250 ------------------------------------------------------------------- Cartesian Forces: Max 0.081034133 RMS 0.031361555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093999539 RMS 0.024986967 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02000 0.02570 0.02839 0.02841 0.02842 Eigenvalues --- 0.02918 0.03018 0.03067 0.03321 0.04613 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22837 0.23878 0.25000 Eigenvalues --- 0.33221 0.33221 0.33289 0.33289 0.44436 Eigenvalues --- 0.44436 0.49709 0.50172 0.53249 0.56479 Eigenvalues --- 0.56567 0.73824 0.76075 RFO step: Lambda=-5.00300571D-02 EMin= 1.99986539D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05285285 RMS(Int)= 0.00025834 Iteration 2 RMS(Cart)= 0.00020389 RMS(Int)= 0.00004009 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004009 ClnCor: largest displacement from symmetrization is 4.30D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39224 0.09400 0.00000 0.11656 0.11657 2.50881 R2 2.53765 0.05611 0.00000 0.09133 0.09133 2.62898 R3 2.08665 -0.00612 0.00000 -0.01602 -0.01602 2.07063 R4 2.39224 0.09400 0.00000 0.11656 0.11657 2.50881 R5 2.53765 0.05611 0.00000 0.09133 0.09133 2.62898 R6 2.08665 -0.00612 0.00000 -0.01602 -0.01602 2.07063 R7 2.53862 0.07119 0.00000 0.11210 0.11208 2.65070 R8 2.08546 -0.00925 0.00000 -0.02416 -0.02416 2.06130 R9 2.53862 0.07119 0.00000 0.11210 0.11208 2.65070 R10 2.60160 0.01797 0.00000 0.03284 0.03284 2.63445 R11 2.08546 -0.00925 0.00000 -0.02416 -0.02416 2.06130 R12 1.92636 -0.00599 0.00000 -0.01211 -0.01211 1.91425 R13 1.92636 -0.00599 0.00000 -0.01211 -0.01211 1.91425 A1 2.16327 -0.00421 0.00000 -0.00815 -0.00812 2.15514 A2 2.02712 0.00517 0.00000 0.01868 0.01867 2.04579 A3 2.09280 -0.00096 0.00000 -0.01054 -0.01055 2.08225 A4 2.04957 -0.00394 0.00000 0.00809 0.00815 2.05772 A5 2.16327 -0.00421 0.00000 -0.00815 -0.00812 2.15514 A6 2.02712 0.00517 0.00000 0.01868 0.01867 2.04579 A7 2.09280 -0.00096 0.00000 -0.01054 -0.01055 2.08225 A8 2.07581 0.00304 0.00000 0.00185 0.00184 2.07765 A9 2.10112 -0.00173 0.00000 -0.00191 -0.00191 2.09922 A10 2.10625 -0.00131 0.00000 0.00006 0.00007 2.10631 A11 2.03863 0.00628 0.00000 0.00451 0.00442 2.04306 A12 2.12227 -0.00314 0.00000 -0.00221 -0.00226 2.12001 A13 2.12227 -0.00314 0.00000 -0.00221 -0.00226 2.12001 A14 2.07581 0.00304 0.00000 0.00185 0.00184 2.07765 A15 2.10112 -0.00173 0.00000 -0.00191 -0.00191 2.09922 A16 2.10625 -0.00131 0.00000 0.00006 0.00007 2.10631 A17 2.00096 0.00224 0.00000 0.01280 0.01269 2.01365 A18 2.00096 0.00224 0.00000 0.01280 0.01269 2.01365 A19 1.95638 -0.00198 0.00000 -0.00627 -0.00644 1.94995 D1 -0.00008 -0.00023 0.00000 -0.00280 -0.00281 -0.00289 D2 -3.14086 -0.00009 0.00000 -0.00116 -0.00115 3.14118 D3 0.00157 -0.00003 0.00000 -0.00059 -0.00059 0.00098 D4 -3.14047 -0.00015 0.00000 -0.00199 -0.00199 3.14073 D5 -3.14087 -0.00017 0.00000 -0.00227 -0.00227 3.14005 D6 0.00028 -0.00029 0.00000 -0.00368 -0.00367 -0.00339 D7 0.00008 0.00023 0.00000 0.00280 0.00281 0.00289 D8 3.14086 0.00009 0.00000 0.00116 0.00115 -3.14118 D9 -0.00157 0.00003 0.00000 0.00059 0.00059 -0.00098 D10 3.14047 0.00015 0.00000 0.00199 0.00199 -3.14073 D11 3.14087 0.00017 0.00000 0.00227 0.00227 -3.14005 D12 -0.00028 0.00029 0.00000 0.00368 0.00367 0.00339 D13 0.00291 -0.00027 0.00000 -0.00388 -0.00390 -0.00098 D14 3.13924 0.00127 0.00000 0.01660 0.01661 -3.12733 D15 -3.13912 -0.00039 0.00000 -0.00529 -0.00530 3.13876 D16 -0.00280 0.00115 0.00000 0.01519 0.01520 0.01241 D17 -0.00291 0.00027 0.00000 0.00388 0.00390 0.00098 D18 3.13912 0.00039 0.00000 0.00529 0.00530 -3.13876 D19 -3.13924 -0.00127 0.00000 -0.01660 -0.01661 3.12733 D20 0.00280 -0.00115 0.00000 -0.01519 -0.01520 -0.01241 D21 -0.41836 -0.00001 0.00000 -0.00234 -0.00226 -0.42062 D22 -2.71771 -0.00163 0.00000 -0.01914 -0.01917 -2.73688 D23 2.71771 0.00163 0.00000 0.01914 0.01917 2.73688 D24 0.41836 0.00001 0.00000 0.00234 0.00226 0.42062 Item Value Threshold Converged? Maximum Force 0.094000 0.000450 NO RMS Force 0.024987 0.000300 NO Maximum Displacement 0.133241 0.001800 NO RMS Displacement 0.052789 0.001200 NO Predicted change in Energy=-2.690223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066783 -0.004020 -0.024385 2 7 0 -0.061364 -0.007704 1.303206 3 6 0 1.114456 -0.004020 1.919628 4 6 0 2.332900 0.006813 1.248288 5 6 0 2.337448 0.013150 -0.154381 6 6 0 1.090400 0.006813 -0.796546 7 1 0 1.024992 0.008563 -1.885377 8 7 0 3.528830 0.007090 -0.878299 9 1 0 4.336534 0.372269 -0.388010 10 1 0 3.465773 0.372269 -1.821058 11 1 0 3.269170 0.008563 1.807959 12 1 0 1.105850 -0.007528 3.015319 13 1 0 -1.043239 -0.007528 -0.521525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.327607 0.000000 3 C 2.274756 1.327607 0.000000 4 C 2.716302 2.394938 1.391194 0.000000 5 C 2.407804 2.807008 2.407804 1.402692 0.000000 6 C 1.391194 2.394938 2.716302 2.392729 1.402692 7 H 2.157643 3.368604 3.806078 3.395657 2.172304 8 N 3.695636 4.201033 3.695636 2.439800 1.394089 9 H 4.434300 4.727166 3.981027 2.612581 2.044479 10 H 3.981027 4.727166 4.434300 3.292088 2.044479 11 H 3.806078 3.368604 2.157643 1.090795 2.172304 12 H 3.258050 2.072130 1.095731 2.151338 3.400627 13 H 1.095731 2.072130 3.258050 3.811923 3.400627 6 7 8 9 10 6 C 0.000000 7 H 1.090795 0.000000 8 N 2.439800 2.698779 0.000000 9 H 3.292088 3.652492 1.012979 0.000000 10 H 2.612581 2.468568 1.012979 1.676858 0.000000 11 H 3.395657 4.321697 2.698779 2.468568 3.652492 12 H 3.811923 4.901390 4.585991 4.707888 5.394815 13 H 2.151338 2.477485 4.585991 5.394815 4.707888 11 12 13 11 H 0.000000 12 H 2.477485 0.000000 13 H 4.901390 4.138581 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011795 -1.195772 1.137378 2 7 0 -0.010141 -1.880542 0.000000 3 6 0 -0.011795 -1.195772 -1.137378 4 6 0 -0.011795 0.194171 -1.196365 5 6 0 -0.011166 0.926465 0.000000 6 6 0 -0.011795 0.194171 1.196365 7 1 0 -0.014017 0.703682 2.160848 8 7 0 -0.028092 2.320452 0.000000 9 1 0 0.333680 2.758953 -0.838429 10 1 0 0.333680 2.758953 0.838429 11 1 0 -0.014017 0.703682 -2.160848 12 1 0 -0.010810 -1.772108 -2.069291 13 1 0 -0.010810 -1.772108 2.069291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9393793 2.6153560 1.8188215 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3714164584 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.56D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002510 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.642049879 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.002870471 -0.000490074 -0.010465006 2 7 -0.017840744 -0.000042097 0.010840551 3 6 0.010610721 -0.000490074 0.002273444 4 6 0.004276539 -0.000671958 0.004152580 5 6 0.004569807 0.003351130 -0.002776747 6 6 -0.001715489 -0.000671958 -0.005708747 7 1 0.000553936 0.000145950 0.002096514 8 7 -0.002574068 0.000109583 0.001564078 9 1 -0.000489698 -0.000797527 0.000133262 10 1 -0.000343879 -0.000797527 0.000373243 11 1 -0.001605587 0.000145950 -0.001457501 12 1 -0.001360871 0.000104301 -0.004141474 13 1 0.003048860 0.000104301 0.003115803 ------------------------------------------------------------------- Cartesian Forces: Max 0.017840744 RMS 0.004646320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009805285 RMS 0.002658634 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.53D-02 DEPred=-2.69D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2417D-01 Trust test= 9.40D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02000 0.02573 0.02839 0.02841 0.02842 Eigenvalues --- 0.02918 0.03022 0.03072 0.03322 0.04437 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.22000 0.22845 0.23898 0.24997 Eigenvalues --- 0.32950 0.33221 0.33289 0.33301 0.44433 Eigenvalues --- 0.44436 0.49805 0.50671 0.54531 0.56479 Eigenvalues --- 0.59010 0.70717 0.76179 RFO step: Lambda=-1.07186389D-03 EMin= 1.99986539D-02 Quartic linear search produced a step of 0.07484. Iteration 1 RMS(Cart)= 0.01386450 RMS(Int)= 0.00017958 Iteration 2 RMS(Cart)= 0.00020994 RMS(Int)= 0.00005823 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005823 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50881 0.00981 0.00872 0.00820 0.01693 2.52574 R2 2.62898 0.00165 0.00684 -0.00131 0.00552 2.63450 R3 2.07063 -0.00413 -0.00120 -0.01261 -0.01381 2.05682 R4 2.50881 0.00981 0.00872 0.00820 0.01693 2.52574 R5 2.62898 0.00165 0.00684 -0.00131 0.00552 2.63450 R6 2.07063 -0.00413 -0.00120 -0.01261 -0.01381 2.05682 R7 2.65070 0.00184 0.00839 -0.00278 0.00560 2.65630 R8 2.06130 -0.00213 -0.00181 -0.00577 -0.00758 2.05373 R9 2.65070 0.00184 0.00839 -0.00278 0.00560 2.65630 R10 2.63445 -0.00398 0.00246 -0.01017 -0.00771 2.62674 R11 2.06130 -0.00213 -0.00181 -0.00577 -0.00758 2.05373 R12 1.91425 -0.00061 -0.00091 -0.00091 -0.00182 1.91244 R13 1.91425 -0.00061 -0.00091 -0.00091 -0.00182 1.91244 A1 2.15514 0.00390 -0.00061 0.02034 0.01978 2.17492 A2 2.04579 -0.00339 0.00140 -0.02026 -0.01888 2.02690 A3 2.08225 -0.00051 -0.00079 -0.00009 -0.00090 2.08136 A4 2.05772 -0.00846 0.00061 -0.03252 -0.03184 2.02589 A5 2.15514 0.00390 -0.00061 0.02034 0.01978 2.17492 A6 2.04579 -0.00339 0.00140 -0.02026 -0.01888 2.02690 A7 2.08225 -0.00051 -0.00079 -0.00009 -0.00090 2.08136 A8 2.07765 -0.00007 0.00014 -0.00339 -0.00324 2.07442 A9 2.09922 0.00048 -0.00014 0.00467 0.00451 2.10373 A10 2.10631 -0.00041 0.00000 -0.00128 -0.00129 2.10503 A11 2.04306 0.00080 0.00033 -0.00139 -0.00128 2.04178 A12 2.12001 -0.00041 -0.00017 0.00044 0.00004 2.12005 A13 2.12001 -0.00041 -0.00017 0.00044 0.00004 2.12005 A14 2.07765 -0.00007 0.00014 -0.00339 -0.00324 2.07442 A15 2.09922 0.00048 -0.00014 0.00467 0.00451 2.10373 A16 2.10631 -0.00041 0.00000 -0.00128 -0.00129 2.10503 A17 2.01365 -0.00006 0.00095 0.00251 0.00340 2.01704 A18 2.01365 -0.00006 0.00095 0.00251 0.00340 2.01704 A19 1.94995 0.00059 -0.00048 0.00884 0.00828 1.95823 D1 -0.00289 -0.00008 -0.00021 -0.00305 -0.00325 -0.00614 D2 3.14118 -0.00003 -0.00009 -0.00157 -0.00164 3.13954 D3 0.00098 0.00000 -0.00004 -0.00123 -0.00125 -0.00027 D4 3.14073 -0.00009 -0.00015 -0.00439 -0.00452 3.13621 D5 3.14005 -0.00006 -0.00017 -0.00277 -0.00293 3.13712 D6 -0.00339 -0.00015 -0.00027 -0.00593 -0.00620 -0.00959 D7 0.00289 0.00008 0.00021 0.00305 0.00325 0.00614 D8 -3.14118 0.00003 0.00009 0.00157 0.00164 -3.13954 D9 -0.00098 0.00000 0.00004 0.00123 0.00125 0.00027 D10 -3.14073 0.00009 0.00015 0.00439 0.00452 -3.13621 D11 -3.14005 0.00006 0.00017 0.00277 0.00293 -3.13712 D12 0.00339 0.00015 0.00027 0.00593 0.00620 0.00959 D13 -0.00098 -0.00010 -0.00029 -0.00546 -0.00575 -0.00674 D14 -3.12733 0.00079 0.00124 0.03184 0.03308 -3.09425 D15 3.13876 -0.00019 -0.00040 -0.00862 -0.00902 3.12973 D16 0.01241 0.00070 0.00114 0.02868 0.02981 0.04222 D17 0.00098 0.00010 0.00029 0.00546 0.00575 0.00674 D18 -3.13876 0.00019 0.00040 0.00862 0.00902 -3.12973 D19 3.12733 -0.00079 -0.00124 -0.03184 -0.03308 3.09425 D20 -0.01241 -0.00070 -0.00114 -0.02868 -0.02981 -0.04222 D21 -0.42062 -0.00006 -0.00017 -0.00992 -0.01007 -0.43069 D22 -2.73688 -0.00085 -0.00143 -0.02904 -0.03052 -2.76740 D23 2.73688 0.00085 0.00143 0.02904 0.03052 2.76740 D24 0.42062 0.00006 0.00017 0.00992 0.01007 0.43069 Item Value Threshold Converged? Maximum Force 0.009805 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.044578 0.001800 NO RMS Displacement 0.013855 0.001200 NO Predicted change in Energy=-6.049914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065639 -0.007368 -0.021051 2 7 0 -0.081412 -0.017016 1.315388 3 6 0 1.112023 -0.007368 1.917076 4 6 0 2.335445 0.018668 1.249153 5 6 0 2.340732 0.036739 -0.156377 6 6 0 1.090806 0.018668 -0.799203 7 1 0 1.026413 0.020083 -1.884077 8 7 0 3.528364 0.006839 -0.878016 9 1 0 4.344300 0.354921 -0.390917 10 1 0 3.471930 0.354921 -1.826612 11 1 0 3.268671 0.020083 1.806099 12 1 0 1.100311 -0.017221 3.005391 13 1 0 -1.036978 -0.017221 -0.512035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.336567 0.000000 3 C 2.267868 1.336567 0.000000 4 C 2.716487 2.418028 1.394117 0.000000 5 C 2.410577 2.834742 2.410577 1.405656 0.000000 6 C 1.394117 2.418028 2.716487 2.396850 1.405656 7 H 2.159675 3.386034 3.802217 3.395688 2.170866 8 N 3.694786 4.223987 3.694786 2.438861 1.390009 9 H 4.440227 4.757808 3.988195 2.615032 2.042189 10 H 3.988195 4.757808 4.440227 3.296209 2.042189 11 H 3.802217 3.386034 2.159675 1.086785 2.170866 12 H 3.243283 2.062178 1.088422 2.147374 3.396812 13 H 1.088422 2.062178 3.243283 3.804774 3.396812 6 7 8 9 10 6 C 0.000000 7 H 1.086785 0.000000 8 N 2.438861 2.696681 0.000000 9 H 3.296209 3.653768 1.012018 0.000000 10 H 2.615032 2.469002 1.012018 1.679956 0.000000 11 H 3.395688 4.317999 2.696681 2.469002 3.653768 12 H 3.804774 4.890168 4.580051 4.711354 5.395491 13 H 2.147374 2.478200 4.580051 5.395491 4.711354 11 12 13 11 H 0.000000 12 H 2.478200 0.000000 13 H 4.890168 4.115858 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005046 -1.194399 1.133934 2 7 0 -0.001466 -1.901923 0.000000 3 6 0 -0.005046 -1.194399 -1.133934 4 6 0 -0.005046 0.198225 -1.198425 5 6 0 -0.000708 0.932819 0.000000 6 6 0 -0.005046 0.198225 1.198425 7 1 0 -0.013135 0.706489 2.159000 8 7 0 -0.056583 2.321705 0.000000 9 1 0 0.283130 2.772495 -0.839978 10 1 0 0.283130 2.772495 0.839978 11 1 0 -0.013135 0.706489 -2.159000 12 1 0 -0.004145 -1.769633 -2.057929 13 1 0 -0.004145 -1.769633 2.057929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9534947 2.5963167 1.8105502 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.8752817182 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.84D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004202 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.642717876 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.003017034 0.000270425 -0.005040401 2 7 -0.003346412 -0.000275395 0.002033377 3 6 0.005863583 0.000270425 -0.000355718 4 6 -0.002543549 0.000138281 0.000270985 5 6 0.001057364 -0.001238137 -0.000642485 6 6 -0.001412312 0.000138281 0.002132710 7 1 -0.000266666 0.000118038 -0.000281458 8 7 -0.001896651 0.001112394 0.001152460 9 1 0.000257542 -0.000285729 0.000040654 10 1 0.000082565 -0.000285729 -0.000247313 11 1 0.000126959 0.000118038 0.000366348 12 1 -0.000192196 -0.000040445 0.000742167 13 1 -0.000747261 -0.000040445 -0.000171326 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863583 RMS 0.001669708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261232 RMS 0.000885182 Search for a local minimum. Step number 3 out of a maximum of 66 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= -6.68D-04 DEPred=-6.05D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0524D-01 Trust test= 1.10D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02000 0.02632 0.02813 0.02841 0.02845 Eigenvalues --- 0.02919 0.03021 0.03069 0.03319 0.04219 Eigenvalues --- 0.15851 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16215 0.22000 0.23013 0.23824 0.24959 Eigenvalues --- 0.33221 0.33244 0.33289 0.33915 0.44413 Eigenvalues --- 0.44436 0.48322 0.50653 0.54793 0.56479 Eigenvalues --- 0.60147 0.63178 0.76105 RFO step: Lambda=-9.59487313D-05 EMin= 1.99986539D-02 Quartic linear search produced a step of 0.05642. Iteration 1 RMS(Cart)= 0.00320336 RMS(Int)= 0.00001900 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52574 0.00326 0.00096 0.00540 0.00636 2.53211 R2 2.63450 -0.00272 0.00031 -0.00460 -0.00429 2.63021 R3 2.05682 0.00074 -0.00078 0.00210 0.00132 2.05814 R4 2.52574 0.00326 0.00096 0.00540 0.00636 2.53211 R5 2.63450 -0.00272 0.00031 -0.00460 -0.00429 2.63021 R6 2.05682 0.00074 -0.00078 0.00210 0.00132 2.05814 R7 2.65630 -0.00021 0.00032 -0.00021 0.00010 2.65641 R8 2.05373 0.00030 -0.00043 0.00073 0.00030 2.05402 R9 2.65630 -0.00021 0.00032 -0.00021 0.00010 2.65641 R10 2.62674 -0.00183 -0.00044 -0.00387 -0.00430 2.62244 R11 2.05373 0.00030 -0.00043 0.00073 0.00030 2.05402 R12 1.91244 0.00013 -0.00010 0.00023 0.00013 1.91256 R13 1.91244 0.00013 -0.00010 0.00023 0.00013 1.91256 A1 2.17492 -0.00025 0.00112 -0.00016 0.00096 2.17588 A2 2.02690 -0.00007 -0.00107 -0.00122 -0.00229 2.02461 A3 2.08136 0.00031 -0.00005 0.00139 0.00133 2.08269 A4 2.02589 -0.00088 -0.00180 -0.00179 -0.00358 2.02230 A5 2.17492 -0.00025 0.00112 -0.00016 0.00096 2.17588 A6 2.02690 -0.00007 -0.00107 -0.00122 -0.00229 2.02461 A7 2.08136 0.00031 -0.00005 0.00139 0.00133 2.08269 A8 2.07442 0.00038 -0.00018 0.00067 0.00049 2.07491 A9 2.10373 -0.00045 0.00025 -0.00197 -0.00172 2.10201 A10 2.10503 0.00006 -0.00007 0.00130 0.00123 2.10626 A11 2.04178 0.00061 -0.00007 0.00081 0.00072 2.04250 A12 2.12005 -0.00030 0.00000 -0.00021 -0.00022 2.11983 A13 2.12005 -0.00030 0.00000 -0.00021 -0.00022 2.11983 A14 2.07442 0.00038 -0.00018 0.00067 0.00049 2.07491 A15 2.10373 -0.00045 0.00025 -0.00197 -0.00172 2.10201 A16 2.10503 0.00006 -0.00007 0.00130 0.00123 2.10626 A17 2.01704 0.00029 0.00019 0.00435 0.00449 2.02154 A18 2.01704 0.00029 0.00019 0.00435 0.00449 2.02154 A19 1.95823 -0.00004 0.00047 0.00310 0.00351 1.96173 D1 -0.00614 0.00011 -0.00018 0.00359 0.00340 -0.00274 D2 3.13954 0.00008 -0.00009 0.00247 0.00238 -3.14127 D3 -0.00027 0.00002 -0.00007 0.00103 0.00096 0.00069 D4 3.13621 0.00004 -0.00026 0.00152 0.00126 3.13746 D5 3.13712 0.00006 -0.00017 0.00218 0.00201 3.13913 D6 -0.00959 0.00007 -0.00035 0.00266 0.00231 -0.00728 D7 0.00614 -0.00011 0.00018 -0.00359 -0.00340 0.00274 D8 -3.13954 -0.00008 0.00009 -0.00247 -0.00238 3.14127 D9 0.00027 -0.00002 0.00007 -0.00103 -0.00096 -0.00069 D10 -3.13621 -0.00004 0.00026 -0.00152 -0.00126 -3.13746 D11 -3.13712 -0.00006 0.00017 -0.00218 -0.00201 -3.13913 D12 0.00959 -0.00007 0.00035 -0.00266 -0.00231 0.00728 D13 -0.00674 0.00014 -0.00032 0.00560 0.00528 -0.00146 D14 -3.09425 -0.00007 0.00187 -0.00253 -0.00067 -3.09492 D15 3.12973 0.00016 -0.00051 0.00607 0.00557 3.13530 D16 0.04222 -0.00005 0.00168 -0.00206 -0.00038 0.04184 D17 0.00674 -0.00014 0.00032 -0.00560 -0.00528 0.00146 D18 -3.12973 -0.00016 0.00051 -0.00607 -0.00557 -3.13530 D19 3.09425 0.00007 -0.00187 0.00253 0.00067 3.09492 D20 -0.04222 0.00005 -0.00168 0.00206 0.00038 -0.04184 D21 -0.43069 0.00042 -0.00057 0.01160 0.01105 -0.41965 D22 -2.76740 -0.00017 -0.00172 -0.00307 -0.00481 -2.77221 D23 2.76740 0.00017 0.00172 0.00307 0.00481 2.77221 D24 0.43069 -0.00042 0.00057 -0.01160 -0.01105 0.41965 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.009919 0.001800 NO RMS Displacement 0.003203 0.001200 NO Predicted change in Energy=-4.999052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064710 -0.007963 -0.023468 2 7 0 -0.082880 -0.020801 1.316280 3 6 0 1.114596 -0.007963 1.917365 4 6 0 2.335430 0.020262 1.249525 5 6 0 2.340257 0.036105 -0.156088 6 6 0 1.090468 0.020262 -0.799361 7 1 0 1.025048 0.025332 -1.884321 8 7 0 3.525993 0.009084 -0.876576 9 1 0 4.345267 0.350586 -0.390283 10 1 0 3.471813 0.350586 -1.827762 11 1 0 3.268258 0.025332 1.807423 12 1 0 1.102339 -0.018046 3.006369 13 1 0 -1.036912 -0.018046 -0.514285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339932 0.000000 3 C 2.271034 1.339932 0.000000 4 C 2.716979 2.419580 1.391848 0.000000 5 C 2.409023 2.835965 2.409023 1.405711 0.000000 6 C 1.391848 2.419580 2.716979 2.397470 1.405711 7 H 2.156723 3.387253 3.802887 3.396781 2.171792 8 N 3.690695 4.222970 3.690695 2.436774 1.387733 9 H 4.439708 4.760124 3.986356 2.614867 2.042992 10 H 3.986356 4.760124 4.439708 3.296996 2.042992 11 H 3.802887 3.387253 2.156723 1.086943 2.171792 12 H 3.246846 2.064256 1.089119 2.146737 3.396543 13 H 1.089119 2.064256 3.246846 3.805940 3.396543 6 7 8 9 10 6 C 0.000000 7 H 1.086943 0.000000 8 N 2.436774 2.696394 0.000000 9 H 3.296996 3.655380 1.012085 0.000000 10 H 2.614867 2.468937 1.012085 1.682044 0.000000 11 H 3.396781 4.319835 2.696394 2.468937 3.655380 12 H 3.805940 4.891493 4.577345 4.710596 5.396213 13 H 2.146737 2.475996 4.577345 5.396213 4.710596 11 12 13 11 H 0.000000 12 H 2.475996 0.000000 13 H 4.891493 4.119635 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003722 -1.192142 1.135517 2 7 0 -0.002120 -1.903491 0.000000 3 6 0 -0.003722 -1.192142 -1.135517 4 6 0 -0.003722 0.198270 -1.198735 5 6 0 -0.002783 0.932474 0.000000 6 6 0 -0.003722 0.198270 1.198735 7 1 0 -0.008956 0.705760 2.159917 8 7 0 -0.057964 2.319110 0.000000 9 1 0 0.274381 2.773582 -0.841022 10 1 0 0.274381 2.773582 0.841022 11 1 0 -0.008956 0.705760 -2.159917 12 1 0 -0.002111 -1.768202 -2.059818 13 1 0 -0.002111 -1.768202 2.059818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9448950 2.5993918 1.8111377 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.8608847479 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.83D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000426 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") 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) = -303.642782702 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.001046006 0.000062223 -0.001194515 2 7 -0.000515721 -0.000025532 0.000313367 3 6 0.001542091 0.000062223 -0.000378087 4 6 -0.001345048 0.000019464 -0.000130026 5 6 0.000639148 -0.000513391 -0.000388365 6 6 -0.000504249 0.000019464 0.001253712 7 1 -0.000026318 0.000041514 -0.000207206 8 7 -0.000664704 0.000908815 0.000403894 9 1 0.000009724 -0.000295759 -0.000057110 10 1 0.000055168 -0.000295759 0.000017679 11 1 0.000171784 0.000041514 0.000118817 12 1 -0.000145088 -0.000012387 0.000220776 13 1 -0.000262793 -0.000012387 0.000027064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542091 RMS 0.000548506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986396 RMS 0.000260369 Search for a local minimum. Step number 4 out of a maximum of 66 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= -6.48D-05 DEPred=-5.00D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4853D-01 7.9302D-02 Trust test= 1.30D+00 RLast= 2.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02000 0.02599 0.02758 0.02841 0.02843 Eigenvalues --- 0.02919 0.03021 0.03069 0.03269 0.03513 Eigenvalues --- 0.15361 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16257 0.22000 0.23231 0.24210 0.24968 Eigenvalues --- 0.33221 0.33289 0.33307 0.34121 0.43563 Eigenvalues --- 0.44436 0.46130 0.50660 0.54179 0.55106 Eigenvalues --- 0.56479 0.65395 0.76098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.70084078D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43058 -0.43058 Iteration 1 RMS(Cart)= 0.00229398 RMS(Int)= 0.00002244 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001873 ClnCor: largest displacement from symmetrization is 8.53D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53211 0.00042 0.00274 -0.00066 0.00208 2.53418 R2 2.63021 -0.00099 -0.00185 -0.00069 -0.00254 2.62768 R3 2.05814 0.00022 0.00057 0.00008 0.00065 2.05879 R4 2.53211 0.00042 0.00274 -0.00066 0.00208 2.53418 R5 2.63021 -0.00099 -0.00185 -0.00069 -0.00254 2.62768 R6 2.05814 0.00022 0.00057 0.00008 0.00065 2.05879 R7 2.65641 -0.00027 0.00004 -0.00046 -0.00042 2.65599 R8 2.05402 0.00021 0.00013 0.00052 0.00065 2.05467 R9 2.65641 -0.00027 0.00004 -0.00046 -0.00042 2.65599 R10 2.62244 -0.00071 -0.00185 -0.00071 -0.00256 2.61988 R11 2.05402 0.00021 0.00013 0.00052 0.00065 2.05467 R12 1.91256 -0.00012 0.00005 -0.00049 -0.00044 1.91212 R13 1.91256 -0.00012 0.00005 -0.00049 -0.00044 1.91212 A1 2.17588 -0.00008 0.00041 -0.00012 0.00029 2.17616 A2 2.02461 -0.00011 -0.00099 -0.00082 -0.00180 2.02281 A3 2.08269 0.00019 0.00057 0.00094 0.00151 2.08420 A4 2.02230 -0.00021 -0.00154 -0.00023 -0.00177 2.02053 A5 2.17588 -0.00008 0.00041 -0.00012 0.00029 2.17616 A6 2.02461 -0.00011 -0.00099 -0.00082 -0.00180 2.02281 A7 2.08269 0.00019 0.00057 0.00094 0.00151 2.08420 A8 2.07491 0.00024 0.00021 0.00094 0.00115 2.07605 A9 2.10201 -0.00013 -0.00074 -0.00001 -0.00075 2.10126 A10 2.10626 -0.00011 0.00053 -0.00092 -0.00039 2.10587 A11 2.04250 -0.00011 0.00031 -0.00140 -0.00110 2.04140 A12 2.11983 0.00006 -0.00010 0.00071 0.00061 2.12044 A13 2.11983 0.00006 -0.00010 0.00071 0.00061 2.12044 A14 2.07491 0.00024 0.00021 0.00094 0.00115 2.07605 A15 2.10201 -0.00013 -0.00074 -0.00001 -0.00075 2.10126 A16 2.10626 -0.00011 0.00053 -0.00092 -0.00039 2.10587 A17 2.02154 0.00020 0.00194 0.00275 0.00462 2.02616 A18 2.02154 0.00020 0.00194 0.00275 0.00462 2.02616 A19 1.96173 -0.00001 0.00151 0.00228 0.00370 1.96543 D1 -0.00274 0.00002 0.00147 -0.00055 0.00092 -0.00182 D2 -3.14127 0.00002 0.00102 -0.00007 0.00096 -3.14032 D3 0.00069 0.00001 0.00041 0.00014 0.00055 0.00125 D4 3.13746 0.00002 0.00054 0.00071 0.00125 3.13871 D5 3.13913 0.00001 0.00087 -0.00035 0.00051 3.13964 D6 -0.00728 0.00002 0.00099 0.00021 0.00121 -0.00608 D7 0.00274 -0.00002 -0.00147 0.00055 -0.00092 0.00182 D8 3.14127 -0.00002 -0.00102 0.00007 -0.00096 3.14032 D9 -0.00069 -0.00001 -0.00041 -0.00014 -0.00055 -0.00125 D10 -3.13746 -0.00002 -0.00054 -0.00071 -0.00125 -3.13871 D11 -3.13913 -0.00001 -0.00087 0.00035 -0.00051 -3.13964 D12 0.00728 -0.00002 -0.00099 -0.00021 -0.00121 0.00608 D13 -0.00146 0.00003 0.00227 -0.00028 0.00199 0.00053 D14 -3.09492 -0.00004 -0.00029 -0.00082 -0.00111 -3.09603 D15 3.13530 0.00005 0.00240 0.00029 0.00269 3.13799 D16 0.04184 -0.00002 -0.00016 -0.00025 -0.00041 0.04143 D17 0.00146 -0.00003 -0.00227 0.00028 -0.00199 -0.00053 D18 -3.13530 -0.00005 -0.00240 -0.00029 -0.00269 -3.13799 D19 3.09492 0.00004 0.00029 0.00082 0.00111 3.09603 D20 -0.04184 0.00002 0.00016 0.00025 0.00041 -0.04143 D21 -0.41965 0.00026 0.00476 0.00528 0.01006 -0.40958 D22 -2.77221 -0.00019 -0.00207 -0.00477 -0.00687 -2.77908 D23 2.77221 0.00019 0.00207 0.00477 0.00687 2.77908 D24 0.41965 -0.00026 -0.00476 -0.00528 -0.01006 0.40958 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.006945 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-1.106586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064237 -0.008591 -0.024107 2 7 0 -0.083587 -0.022827 1.316710 3 6 0 1.115381 -0.008591 1.917240 4 6 0 2.334610 0.021223 1.249333 5 6 0 2.340213 0.036650 -0.156062 6 6 0 1.090260 0.021223 -0.798544 7 1 0 1.024614 0.028507 -1.883822 8 7 0 3.524838 0.012533 -0.875874 9 1 0 4.347331 0.346911 -0.390547 10 1 0 3.472999 0.346911 -1.829472 11 1 0 3.267615 0.028507 1.807578 12 1 0 1.102124 -0.018864 3.006574 13 1 0 -1.037194 -0.018864 -0.514189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.341031 0.000000 3 C 2.271635 1.341031 0.000000 4 C 2.716064 2.419537 1.390506 0.000000 5 C 2.408494 2.836794 2.408494 1.405491 0.000000 6 C 1.390506 2.419537 2.716064 2.396290 1.405491 7 H 2.155346 3.387351 3.802327 3.395998 2.171640 8 N 3.688823 4.222489 3.688823 2.435821 1.386379 9 H 4.441013 4.762822 3.987200 2.616549 2.044448 10 H 3.987200 4.762822 4.441013 3.298642 2.044448 11 H 3.802327 3.387351 2.155346 1.087286 2.171640 12 H 3.247388 2.064357 1.089463 2.146748 3.396795 13 H 1.089463 2.064357 3.247388 3.805348 3.396795 6 7 8 9 10 6 C 0.000000 7 H 1.087286 0.000000 8 N 2.435821 2.695799 0.000000 9 H 3.298642 3.656733 1.011852 0.000000 10 H 2.616549 2.469599 1.011852 1.683734 0.000000 11 H 3.395998 4.319431 2.695799 2.469599 3.656733 12 H 3.805348 4.891240 4.576455 4.712281 5.398350 13 H 2.146748 2.475720 4.576455 5.398350 4.712281 11 12 13 11 H 0.000000 12 H 2.475720 0.000000 13 H 4.891240 4.119763 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003276 -1.191190 1.135818 2 7 0 -0.002210 -1.904129 0.000000 3 6 0 -0.003276 -1.191190 -1.135818 4 6 0 -0.003276 0.197919 -1.198145 5 6 0 -0.003619 0.932665 0.000000 6 6 0 -0.003276 0.197919 1.198145 7 1 0 -0.006885 0.705421 2.159716 8 7 0 -0.057482 2.317998 0.000000 9 1 0 0.267142 2.775954 -0.841867 10 1 0 0.267142 2.775954 0.841867 11 1 0 -0.006885 0.705421 -2.159716 12 1 0 -0.001163 -1.768279 -2.059882 13 1 0 -0.001163 -1.768279 2.059882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9466264 2.6003893 1.8116676 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.8960890538 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.80D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000199 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") 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) = -303.642795588 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000143360 0.000007187 0.000366130 2 7 0.000429664 0.000021617 -0.000261076 3 6 -0.000391007 0.000007187 -0.000041433 4 6 -0.000045727 -0.000002515 0.000009248 5 6 0.000399937 -0.000140289 -0.000243013 6 6 -0.000029274 -0.000002515 0.000036325 7 1 0.000020308 -0.000008095 -0.000020379 8 7 -0.000226296 0.000511225 0.000137504 9 1 -0.000068414 -0.000187332 -0.000004287 10 1 -0.000027713 -0.000187332 0.000062696 11 1 0.000027443 -0.000008095 -0.000008637 12 1 0.000021885 -0.000005521 -0.000025317 13 1 0.000032552 -0.000005521 -0.000007761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511225 RMS 0.000176921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379625 RMS 0.000095341 Search for a local minimum. Step number 5 out of a maximum of 66 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= -1.29D-05 DEPred=-1.11D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.2931D-02 Trust test= 1.16D+00 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02000 0.02286 0.02673 0.02839 0.02841 Eigenvalues --- 0.02919 0.02922 0.03023 0.03068 0.03347 Eigenvalues --- 0.15900 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16288 0.22000 0.23326 0.24265 0.24972 Eigenvalues --- 0.33162 0.33221 0.33289 0.33821 0.42316 Eigenvalues --- 0.44436 0.46076 0.50656 0.55025 0.56479 Eigenvalues --- 0.59394 0.68951 0.76094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.64679538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44018 -0.57904 0.13886 Iteration 1 RMS(Cart)= 0.00105096 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 ClnCor: largest displacement from symmetrization is 2.94D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 -0.00034 0.00003 -0.00020 -0.00017 2.53401 R2 2.62768 0.00003 -0.00052 0.00016 -0.00036 2.62731 R3 2.05879 -0.00003 0.00010 -0.00013 -0.00002 2.05876 R4 2.53418 -0.00034 0.00003 -0.00020 -0.00017 2.53401 R5 2.62768 0.00003 -0.00052 0.00016 -0.00036 2.62731 R6 2.05879 -0.00003 0.00010 -0.00013 -0.00002 2.05876 R7 2.65599 0.00001 -0.00020 0.00021 0.00001 2.65600 R8 2.05467 0.00002 0.00024 -0.00011 0.00013 2.05480 R9 2.65599 0.00001 -0.00020 0.00021 0.00001 2.65600 R10 2.61988 -0.00038 -0.00053 -0.00100 -0.00153 2.61835 R11 2.05467 0.00002 0.00024 -0.00011 0.00013 2.05480 R12 1.91212 -0.00012 -0.00021 -0.00019 -0.00041 1.91172 R13 1.91212 -0.00012 -0.00021 -0.00019 -0.00041 1.91172 A1 2.17616 -0.00003 -0.00001 -0.00014 -0.00014 2.17602 A2 2.02281 0.00004 -0.00048 0.00050 0.00002 2.02284 A3 2.08420 -0.00001 0.00048 -0.00036 0.00012 2.08432 A4 2.02053 0.00015 -0.00028 0.00046 0.00018 2.02071 A5 2.17616 -0.00003 -0.00001 -0.00014 -0.00014 2.17602 A6 2.02281 0.00004 -0.00048 0.00050 0.00002 2.02284 A7 2.08420 -0.00001 0.00048 -0.00036 0.00012 2.08432 A8 2.07605 -0.00001 0.00044 -0.00026 0.00018 2.07623 A9 2.10126 0.00003 -0.00009 0.00011 0.00002 2.10128 A10 2.10587 -0.00002 -0.00034 0.00014 -0.00020 2.10566 A11 2.04140 -0.00008 -0.00058 0.00032 -0.00026 2.04114 A12 2.12044 0.00004 0.00030 -0.00015 0.00015 2.12059 A13 2.12044 0.00004 0.00030 -0.00015 0.00015 2.12059 A14 2.07605 -0.00001 0.00044 -0.00026 0.00018 2.07623 A15 2.10126 0.00003 -0.00009 0.00011 0.00002 2.10128 A16 2.10587 -0.00002 -0.00034 0.00014 -0.00020 2.10566 A17 2.02616 0.00005 0.00141 0.00085 0.00225 2.02840 A18 2.02616 0.00005 0.00141 0.00085 0.00225 2.02840 A19 1.96543 0.00007 0.00114 0.00165 0.00277 1.96820 D1 -0.00182 0.00000 -0.00007 0.00015 0.00008 -0.00174 D2 -3.14032 -0.00001 0.00009 -0.00019 -0.00010 -3.14042 D3 0.00125 0.00000 0.00011 -0.00015 -0.00004 0.00121 D4 3.13871 0.00000 0.00038 -0.00019 0.00019 3.13890 D5 3.13964 0.00000 -0.00005 0.00020 0.00015 3.13979 D6 -0.00608 0.00000 0.00021 0.00017 0.00038 -0.00570 D7 0.00182 0.00000 0.00007 -0.00015 -0.00008 0.00174 D8 3.14032 0.00001 -0.00009 0.00019 0.00010 3.14042 D9 -0.00125 0.00000 -0.00011 0.00015 0.00004 -0.00121 D10 -3.13871 0.00000 -0.00038 0.00019 -0.00019 -3.13890 D11 -3.13964 0.00000 0.00005 -0.00020 -0.00015 -3.13979 D12 0.00608 0.00000 -0.00021 -0.00017 -0.00038 0.00570 D13 0.00053 -0.00001 0.00014 -0.00014 0.00000 0.00054 D14 -3.09603 -0.00002 -0.00040 -0.00056 -0.00095 -3.09698 D15 3.13799 0.00000 0.00041 -0.00017 0.00023 3.13822 D16 0.04143 -0.00002 -0.00013 -0.00059 -0.00072 0.04070 D17 -0.00053 0.00001 -0.00014 0.00014 0.00000 -0.00054 D18 -3.13799 0.00000 -0.00041 0.00017 -0.00023 -3.13822 D19 3.09603 0.00002 0.00040 0.00056 0.00095 3.09698 D20 -0.04143 0.00002 0.00013 0.00059 0.00072 -0.04070 D21 -0.40958 0.00012 0.00290 0.00261 0.00551 -0.40407 D22 -2.77908 -0.00011 -0.00236 -0.00216 -0.00452 -2.78360 D23 2.77908 0.00011 0.00236 0.00216 0.00452 2.78360 D24 0.40958 -0.00012 -0.00290 -0.00261 -0.00551 0.40407 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-1.547646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064221 -0.008740 -0.024101 2 7 0 -0.083443 -0.023296 1.316622 3 6 0 1.115384 -0.008740 1.917223 4 6 0 2.334401 0.021610 1.249353 5 6 0 2.340182 0.037323 -0.156043 6 6 0 1.090146 0.021610 -0.798368 7 1 0 1.024568 0.029311 -1.883717 8 7 0 3.524141 0.014888 -0.875450 9 1 0 4.348197 0.345103 -0.390374 10 1 0 3.473244 0.345103 -1.830320 11 1 0 3.267501 0.029311 1.807571 12 1 0 1.102060 -0.019378 3.006540 13 1 0 -1.037193 -0.019378 -0.514116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340940 0.000000 3 C 2.271609 1.340940 0.000000 4 C 2.715878 2.419196 1.390315 0.000000 5 C 2.408461 2.836613 2.408461 1.405496 0.000000 6 C 1.390315 2.419196 2.715878 2.396108 1.405496 7 H 2.155245 3.387126 3.802216 3.395858 2.171581 8 N 3.688048 4.221528 3.688048 2.435224 1.385571 9 H 4.441711 4.763296 3.987643 2.617007 2.044936 10 H 3.987643 4.763296 4.441711 3.299394 2.044936 11 H 3.802216 3.387126 2.155245 1.087355 2.171581 12 H 3.247324 2.064281 1.089450 2.146637 3.396777 13 H 1.089450 2.064281 3.247324 3.805148 3.396777 6 7 8 9 10 6 C 0.000000 7 H 1.087355 0.000000 8 N 2.435224 2.695306 0.000000 9 H 3.299394 3.657364 1.011637 0.000000 10 H 2.617007 2.469533 1.011637 1.684929 0.000000 11 H 3.395858 4.319301 2.695306 2.469533 3.657364 12 H 3.805148 4.891114 4.575752 4.712673 5.399128 13 H 2.146637 2.475689 4.575752 5.399128 4.712673 11 12 13 11 H 0.000000 12 H 2.475689 0.000000 13 H 4.891114 4.119639 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003306 -1.191074 1.135805 2 7 0 -0.002286 -1.903862 0.000000 3 6 0 -0.003306 -1.191074 -1.135805 4 6 0 -0.003306 0.197846 -1.198054 5 6 0 -0.003652 0.932751 0.000000 6 6 0 -0.003306 0.197846 1.198054 7 1 0 -0.006698 0.705451 2.159650 8 7 0 -0.056355 2.317320 0.000000 9 1 0 0.263897 2.776778 -0.842465 10 1 0 0.263897 2.776778 0.842465 11 1 0 -0.006698 0.705451 -2.159650 12 1 0 -0.001331 -1.768218 -2.059819 13 1 0 -0.001331 -1.768218 2.059819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9473356 2.6011933 1.8120571 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9252001537 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.80D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") 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) = -303.642798165 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000195310 -0.000015073 0.000393756 2 7 0.000270336 0.000020789 -0.000164264 3 6 -0.000439460 -0.000015073 -0.000008051 4 6 0.000170767 0.000006590 0.000056060 5 6 0.000177457 -0.000048485 -0.000107828 6 6 0.000028914 0.000006590 -0.000177392 7 1 0.000015027 -0.000012008 0.000016363 8 7 -0.000043210 0.000239118 0.000026256 9 1 -0.000026787 -0.000087804 -0.000008081 10 1 -0.000005169 -0.000087804 0.000027498 11 1 -0.000007600 -0.000012008 -0.000020876 12 1 0.000029191 0.000002583 -0.000013965 13 1 0.000025843 0.000002583 -0.000019475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439460 RMS 0.000131811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235876 RMS 0.000066156 Search for a local minimum. Step number 6 out of a maximum of 66 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= -2.58D-06 DEPred=-1.55D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3713D-02 Trust test= 1.67D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01416 0.02000 0.02649 0.02812 0.02841 Eigenvalues --- 0.02849 0.02919 0.03024 0.03068 0.03326 Eigenvalues --- 0.15820 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16357 0.22000 0.23196 0.23881 0.24973 Eigenvalues --- 0.33221 0.33289 0.33351 0.34066 0.42665 Eigenvalues --- 0.44436 0.46446 0.50655 0.54699 0.56479 Eigenvalues --- 0.60842 0.67508 0.76094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.43378729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95646 -1.08210 0.10159 0.02405 Iteration 1 RMS(Cart)= 0.00087776 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53401 -0.00024 -0.00058 0.00007 -0.00051 2.53350 R2 2.62731 0.00018 0.00008 0.00021 0.00028 2.62760 R3 2.05876 -0.00001 -0.00014 0.00013 -0.00001 2.05875 R4 2.53401 -0.00024 -0.00058 0.00007 -0.00051 2.53350 R5 2.62731 0.00018 0.00008 0.00021 0.00028 2.62760 R6 2.05876 -0.00001 -0.00014 0.00013 -0.00001 2.05875 R7 2.65600 0.00008 0.00006 0.00021 0.00027 2.65627 R8 2.05480 -0.00002 0.00004 -0.00007 -0.00003 2.05478 R9 2.65600 0.00008 0.00006 0.00021 0.00027 2.65627 R10 2.61835 -0.00009 -0.00104 0.00011 -0.00093 2.61742 R11 2.05480 -0.00002 0.00004 -0.00007 -0.00003 2.05478 R12 1.91172 -0.00005 -0.00034 0.00001 -0.00032 1.91139 R13 1.91172 -0.00005 -0.00034 0.00001 -0.00032 1.91139 A1 2.17602 0.00002 -0.00019 0.00020 0.00000 2.17603 A2 2.02284 0.00002 0.00030 -0.00004 0.00026 2.02310 A3 2.08432 -0.00004 -0.00011 -0.00016 -0.00027 2.08405 A4 2.02071 0.00009 0.00048 -0.00023 0.00026 2.02097 A5 2.17602 0.00002 -0.00019 0.00020 0.00000 2.17603 A6 2.02284 0.00002 0.00030 -0.00004 0.00026 2.02310 A7 2.08432 -0.00004 -0.00011 -0.00016 -0.00027 2.08405 A8 2.07623 -0.00003 0.00002 -0.00006 -0.00004 2.07619 A9 2.10128 0.00003 0.00016 0.00000 0.00016 2.10144 A10 2.10566 0.00000 -0.00017 0.00005 -0.00012 2.10554 A11 2.04114 -0.00006 -0.00013 -0.00006 -0.00018 2.04096 A12 2.12059 0.00003 0.00007 0.00003 0.00010 2.12069 A13 2.12059 0.00003 0.00007 0.00003 0.00010 2.12069 A14 2.07623 -0.00003 0.00002 -0.00006 -0.00004 2.07619 A15 2.10128 0.00003 0.00016 0.00000 0.00016 2.10144 A16 2.10566 0.00000 -0.00017 0.00005 -0.00012 2.10554 A17 2.02840 0.00003 0.00146 0.00048 0.00194 2.03034 A18 2.02840 0.00003 0.00146 0.00048 0.00194 2.03034 A19 1.96820 0.00002 0.00210 0.00014 0.00223 1.97043 D1 -0.00174 -0.00001 -0.00012 -0.00011 -0.00023 -0.00196 D2 -3.14042 0.00000 -0.00028 0.00013 -0.00015 -3.14057 D3 0.00121 0.00000 -0.00013 0.00012 -0.00001 0.00120 D4 3.13890 0.00000 -0.00001 0.00002 0.00001 3.13891 D5 3.13979 0.00000 0.00003 -0.00012 -0.00009 3.13970 D6 -0.00570 0.00000 0.00015 -0.00022 -0.00007 -0.00576 D7 0.00174 0.00001 0.00012 0.00011 0.00023 0.00196 D8 3.14042 0.00000 0.00028 -0.00013 0.00015 3.14057 D9 -0.00121 0.00000 0.00013 -0.00012 0.00001 -0.00120 D10 -3.13890 0.00000 0.00001 -0.00002 -0.00001 -3.13891 D11 -3.13979 0.00000 -0.00003 0.00012 0.00009 -3.13970 D12 0.00570 0.00000 -0.00015 0.00022 0.00007 0.00576 D13 0.00054 -0.00001 -0.00037 0.00012 -0.00025 0.00029 D14 -3.09698 -0.00001 -0.00075 -0.00008 -0.00084 -3.09782 D15 3.13822 -0.00001 -0.00025 0.00002 -0.00023 3.13799 D16 0.04070 -0.00001 -0.00063 -0.00019 -0.00082 0.03989 D17 -0.00054 0.00001 0.00037 -0.00012 0.00025 -0.00029 D18 -3.13822 0.00001 0.00025 -0.00002 0.00023 -3.13799 D19 3.09698 0.00001 0.00075 0.00008 0.00084 3.09782 D20 -0.04070 0.00001 0.00063 0.00019 0.00082 -0.03989 D21 -0.40407 0.00006 0.00374 0.00082 0.00456 -0.39950 D22 -2.78360 -0.00006 -0.00335 -0.00060 -0.00396 -2.78756 D23 2.78360 0.00006 0.00335 0.00060 0.00396 2.78756 D24 0.40407 -0.00006 -0.00374 -0.00082 -0.00456 0.39950 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004023 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-7.635154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064380 -0.008893 -0.023843 2 7 0 -0.083424 -0.023534 1.316611 3 6 0 1.115081 -0.008893 1.917246 4 6 0 2.334311 0.021897 1.249470 5 6 0 2.340215 0.038006 -0.156063 6 6 0 1.090001 0.021897 -0.798342 7 1 0 1.024453 0.029656 -1.883678 8 7 0 3.523774 0.017017 -0.875228 9 1 0 4.349171 0.343709 -0.390404 10 1 0 3.473719 0.343709 -1.831171 11 1 0 3.267413 0.029656 1.807655 12 1 0 1.101909 -0.019749 3.006557 13 1 0 -1.037277 -0.019749 -0.513990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340669 0.000000 3 C 2.271333 1.340669 0.000000 4 C 2.715878 2.419094 1.390465 0.000000 5 C 2.408684 2.836650 2.408684 1.405637 0.000000 6 C 1.390465 2.419094 2.715878 2.396214 1.405637 7 H 2.155465 3.387044 3.802199 3.395939 2.171624 8 N 3.687869 4.221100 3.687869 2.434992 1.385081 9 H 4.442761 4.764102 3.988597 2.617711 2.045550 10 H 3.988597 4.764102 4.442761 3.300328 2.045550 11 H 3.802199 3.387044 2.155465 1.087341 2.171624 12 H 3.247102 2.064206 1.089445 2.146603 3.396896 13 H 1.089445 2.064206 3.247102 3.805146 3.396896 6 7 8 9 10 6 C 0.000000 7 H 1.087341 0.000000 8 N 2.434992 2.695132 0.000000 9 H 3.300328 3.658175 1.011465 0.000000 10 H 2.617711 2.469876 1.011465 1.685891 0.000000 11 H 3.395939 4.319352 2.695132 2.469876 3.658175 12 H 3.805146 4.891098 4.575482 4.713402 5.400111 13 H 2.146603 2.475726 4.575482 5.400111 4.713402 11 12 13 11 H 0.000000 12 H 2.475726 0.000000 13 H 4.891098 4.119511 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003403 -1.191229 1.135667 2 7 0 -0.002250 -1.903727 0.000000 3 6 0 -0.003403 -1.191229 -1.135667 4 6 0 -0.003403 0.197833 -1.198107 5 6 0 -0.003588 0.932923 0.000000 6 6 0 -0.003403 0.197833 1.198107 7 1 0 -0.006897 0.705458 2.159676 8 7 0 -0.055270 2.317040 0.000000 9 1 0 0.261286 2.777796 -0.842945 10 1 0 0.261286 2.777796 0.842945 11 1 0 -0.006897 0.705458 -2.159676 12 1 0 -0.001468 -1.768245 -2.059755 13 1 0 -0.001468 -1.768245 2.059755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9478575 2.6012695 1.8120866 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9327398209 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.80D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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") 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) = -303.642799113 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000048960 -0.000003140 0.000058857 2 7 0.000023847 0.000000231 -0.000014490 3 6 -0.000074794 -0.000003140 0.000016340 4 6 0.000067542 0.000004781 0.000020625 5 6 0.000014679 0.000003554 -0.000008919 6 6 0.000012810 0.000004781 -0.000069449 7 1 -0.000003237 -0.000004893 0.000008807 8 7 0.000002185 0.000012548 -0.000001327 9 1 -0.000005342 -0.000005928 -0.000002277 10 1 -0.000000439 -0.000005928 0.000005790 11 1 -0.000009308 -0.000004893 -0.000001184 12 1 0.000012601 0.000001013 -0.000002942 13 1 0.000008416 0.000001013 -0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074794 RMS 0.000024657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046804 RMS 0.000012283 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.48D-07 DEPred=-7.64D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.54D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01361 0.02000 0.02644 0.02776 0.02841 Eigenvalues --- 0.02847 0.02919 0.03025 0.03068 0.03314 Eigenvalues --- 0.15241 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16321 0.22000 0.23445 0.24172 0.24974 Eigenvalues --- 0.33221 0.33289 0.33379 0.34165 0.42445 Eigenvalues --- 0.44436 0.46110 0.48913 0.50655 0.55466 Eigenvalues --- 0.56479 0.62981 0.76095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.41035102D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18533 -0.24544 0.01211 0.06822 -0.02022 Iteration 1 RMS(Cart)= 0.00007111 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 4.15D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53350 -0.00001 -0.00006 0.00000 -0.00005 2.53344 R2 2.62760 0.00005 0.00011 0.00000 0.00011 2.62770 R3 2.05875 0.00000 0.00000 0.00000 -0.00001 2.05875 R4 2.53350 -0.00001 -0.00006 0.00000 -0.00005 2.53344 R5 2.62760 0.00005 0.00011 0.00000 0.00011 2.62770 R6 2.05875 0.00000 0.00000 0.00000 -0.00001 2.05875 R7 2.65627 0.00003 0.00007 0.00000 0.00007 2.65634 R8 2.05478 -0.00001 -0.00004 0.00001 -0.00003 2.05475 R9 2.65627 0.00003 0.00007 0.00000 0.00007 2.65634 R10 2.61742 0.00000 -0.00004 0.00000 -0.00004 2.61738 R11 2.05478 -0.00001 -0.00004 0.00001 -0.00003 2.05475 R12 1.91139 -0.00001 -0.00001 -0.00002 -0.00003 1.91136 R13 1.91139 -0.00001 -0.00001 -0.00002 -0.00003 1.91136 A1 2.17603 0.00000 0.00001 0.00000 0.00001 2.17604 A2 2.02310 0.00001 0.00009 0.00001 0.00010 2.02320 A3 2.08405 -0.00001 -0.00010 -0.00001 -0.00011 2.08394 A4 2.02097 0.00001 0.00005 0.00000 0.00005 2.02102 A5 2.17603 0.00000 0.00001 0.00000 0.00001 2.17604 A6 2.02310 0.00001 0.00009 0.00001 0.00010 2.02320 A7 2.08405 -0.00001 -0.00010 -0.00001 -0.00011 2.08394 A8 2.07619 -0.00001 -0.00006 0.00001 -0.00006 2.07614 A9 2.10144 0.00000 0.00003 -0.00003 0.00000 2.10145 A10 2.10554 0.00001 0.00003 0.00002 0.00005 2.10560 A11 2.04096 0.00000 0.00005 -0.00001 0.00004 2.04100 A12 2.12069 0.00000 -0.00002 0.00000 -0.00002 2.12067 A13 2.12069 0.00000 -0.00002 0.00000 -0.00002 2.12067 A14 2.07619 -0.00001 -0.00006 0.00001 -0.00006 2.07614 A15 2.10144 0.00000 0.00003 -0.00003 0.00000 2.10145 A16 2.10554 0.00001 0.00003 0.00002 0.00005 2.10560 A17 2.03034 0.00000 0.00009 0.00001 0.00011 2.03045 A18 2.03034 0.00000 0.00009 0.00001 0.00011 2.03045 A19 1.97043 0.00000 0.00014 -0.00001 0.00013 1.97056 D1 -0.00196 0.00000 -0.00002 -0.00001 -0.00003 -0.00199 D2 -3.14057 0.00000 -0.00002 -0.00001 -0.00003 -3.14060 D3 0.00120 0.00000 -0.00001 0.00000 0.00000 0.00119 D4 3.13891 0.00000 -0.00004 -0.00005 -0.00010 3.13882 D5 3.13970 0.00000 -0.00001 0.00001 0.00000 3.13970 D6 -0.00576 0.00000 -0.00005 -0.00005 -0.00009 -0.00586 D7 0.00196 0.00000 0.00002 0.00001 0.00003 0.00199 D8 3.14057 0.00000 0.00002 0.00001 0.00003 3.14060 D9 -0.00120 0.00000 0.00001 0.00000 0.00000 -0.00119 D10 -3.13891 0.00000 0.00004 0.00005 0.00010 -3.13882 D11 -3.13970 0.00000 0.00001 -0.00001 0.00000 -3.13970 D12 0.00576 0.00000 0.00005 0.00005 0.00009 0.00586 D13 0.00029 0.00000 -0.00004 0.00000 -0.00004 0.00025 D14 -3.09782 0.00000 -0.00006 0.00006 0.00000 -3.09782 D15 3.13799 0.00000 -0.00007 -0.00006 -0.00013 3.13786 D16 0.03989 0.00000 -0.00010 0.00001 -0.00009 0.03980 D17 -0.00029 0.00000 0.00004 0.00000 0.00004 -0.00025 D18 -3.13799 0.00000 0.00007 0.00006 0.00013 -3.13786 D19 3.09782 0.00000 0.00006 -0.00006 0.00000 3.09782 D20 -0.03989 0.00000 0.00010 -0.00001 0.00009 -0.03980 D21 -0.39950 0.00000 0.00025 -0.00003 0.00022 -0.39928 D22 -2.78756 0.00000 -0.00023 -0.00004 -0.00027 -2.78782 D23 2.78756 0.00000 0.00023 0.00004 0.00027 2.78782 D24 0.39950 0.00000 -0.00025 0.00003 -0.00022 0.39928 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.390231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3407 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4056 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4056 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3851 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0873 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0115 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6772 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.9151 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4075 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.793 -DE/DX = 0.0 ! ! A5 A(2,3,4) 124.6772 -DE/DX = 0.0 ! ! A6 A(2,3,12) 115.9151 -DE/DX = 0.0 ! ! A7 A(4,3,12) 119.4075 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.9571 -DE/DX = 0.0 ! ! A9 A(3,4,11) 120.4037 -DE/DX = 0.0 ! ! A10 A(5,4,11) 120.6388 -DE/DX = 0.0 ! ! A11 A(4,5,6) 116.9382 -DE/DX = 0.0 ! ! A12 A(4,5,8) 121.5067 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.5067 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.9571 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.4037 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.6388 -DE/DX = 0.0 ! ! A17 A(5,8,9) 116.3299 -DE/DX = 0.0 ! ! A18 A(5,8,10) 116.3299 -DE/DX = 0.0 ! ! A19 A(9,8,10) 112.8972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1126 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -179.9414 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0685 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 179.8464 -DE/DX = 0.0 ! ! D5 D(13,1,6,5) 179.8918 -DE/DX = 0.0 ! ! D6 D(13,1,6,7) -0.3303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.1126 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 179.9414 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0685 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) -179.8464 -DE/DX = 0.0 ! ! D11 D(12,3,4,5) -179.8918 -DE/DX = 0.0 ! ! D12 D(12,3,4,11) 0.3303 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0164 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) -177.492 -DE/DX = 0.0 ! ! D15 D(11,4,5,6) 179.7938 -DE/DX = 0.0 ! ! D16 D(11,4,5,8) 2.2854 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0164 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -179.7938 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 177.492 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -2.2854 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) -22.8899 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) -159.7154 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) 159.7154 -DE/DX = 0.0 ! ! D24 D(6,5,8,10) 22.8899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064380 -0.008893 -0.023843 2 7 0 -0.083424 -0.023534 1.316611 3 6 0 1.115081 -0.008893 1.917246 4 6 0 2.334311 0.021897 1.249470 5 6 0 2.340215 0.038006 -0.156063 6 6 0 1.090001 0.021897 -0.798342 7 1 0 1.024453 0.029656 -1.883678 8 7 0 3.523774 0.017017 -0.875228 9 1 0 4.349171 0.343709 -0.390404 10 1 0 3.473719 0.343709 -1.831171 11 1 0 3.267413 0.029656 1.807655 12 1 0 1.101909 -0.019749 3.006557 13 1 0 -1.037277 -0.019749 -0.513990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340669 0.000000 3 C 2.271333 1.340669 0.000000 4 C 2.715878 2.419094 1.390465 0.000000 5 C 2.408684 2.836650 2.408684 1.405637 0.000000 6 C 1.390465 2.419094 2.715878 2.396214 1.405637 7 H 2.155465 3.387044 3.802199 3.395939 2.171624 8 N 3.687869 4.221100 3.687869 2.434992 1.385081 9 H 4.442761 4.764102 3.988597 2.617711 2.045550 10 H 3.988597 4.764102 4.442761 3.300328 2.045550 11 H 3.802199 3.387044 2.155465 1.087341 2.171624 12 H 3.247102 2.064206 1.089445 2.146603 3.396896 13 H 1.089445 2.064206 3.247102 3.805146 3.396896 6 7 8 9 10 6 C 0.000000 7 H 1.087341 0.000000 8 N 2.434992 2.695132 0.000000 9 H 3.300328 3.658175 1.011465 0.000000 10 H 2.617711 2.469876 1.011465 1.685891 0.000000 11 H 3.395939 4.319352 2.695132 2.469876 3.658175 12 H 3.805146 4.891098 4.575482 4.713402 5.400111 13 H 2.146603 2.475726 4.575482 5.400111 4.713402 11 12 13 11 H 0.000000 12 H 2.475726 0.000000 13 H 4.891098 4.119511 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003403 -1.191229 1.135667 2 7 0 -0.002250 -1.903727 0.000000 3 6 0 -0.003403 -1.191229 -1.135667 4 6 0 -0.003403 0.197833 -1.198107 5 6 0 -0.003588 0.932923 0.000000 6 6 0 -0.003403 0.197833 1.198107 7 1 0 -0.006897 0.705458 2.159676 8 7 0 -0.055270 2.317040 0.000000 9 1 0 0.261286 2.777796 -0.842945 10 1 0 0.261286 2.777796 0.842945 11 1 0 -0.006897 0.705458 -2.159676 12 1 0 -0.001468 -1.768245 -2.059755 13 1 0 -0.001468 -1.768245 2.059755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9478575 2.6012695 1.8120866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.35628 -14.30972 -10.24358 -10.21266 -10.21265 Alpha occ. eigenvalues -- -10.18670 -10.18670 -0.93857 -0.91416 -0.77224 Alpha occ. eigenvalues -- -0.75119 -0.62822 -0.61680 -0.53104 -0.52904 Alpha occ. eigenvalues -- -0.47108 -0.44944 -0.42982 -0.41955 -0.39643 Alpha occ. eigenvalues -- -0.35294 -0.33639 -0.25305 -0.24318 -0.22443 Alpha virt. eigenvalues -- 0.00000 0.00342 0.07045 0.11092 0.11346 Alpha virt. eigenvalues -- 0.15998 0.16231 0.17544 0.18878 0.22581 Alpha virt. eigenvalues -- 0.32163 0.32339 0.33437 0.33601 0.46916 Alpha virt. eigenvalues -- 0.49447 0.52389 0.52459 0.57124 0.58411 Alpha virt. eigenvalues -- 0.59423 0.60358 0.60823 0.62004 0.65102 Alpha virt. eigenvalues -- 0.66154 0.68725 0.69558 0.71425 0.77684 Alpha virt. eigenvalues -- 0.82845 0.83981 0.85538 0.87505 0.87836 Alpha virt. eigenvalues -- 0.88372 0.89035 0.91655 0.96537 0.98741 Alpha virt. eigenvalues -- 1.02520 1.04805 1.10131 1.14963 1.17091 Alpha virt. eigenvalues -- 1.22518 1.26627 1.29246 1.35036 1.44059 Alpha virt. eigenvalues -- 1.47566 1.48265 1.50928 1.51250 1.53987 Alpha virt. eigenvalues -- 1.69271 1.79177 1.79504 1.80788 1.89385 Alpha virt. eigenvalues -- 1.90130 1.95134 1.97756 2.04744 2.12348 Alpha virt. eigenvalues -- 2.12604 2.15599 2.20038 2.21597 2.28391 Alpha virt. eigenvalues -- 2.29240 2.36492 2.44287 2.46095 2.48651 Alpha virt. eigenvalues -- 2.58488 2.59641 2.66932 2.69266 2.70706 Alpha virt. eigenvalues -- 2.75288 2.86093 2.91964 3.09734 3.38530 Alpha virt. eigenvalues -- 3.82299 4.05816 4.10851 4.14470 4.26826 Alpha virt. eigenvalues -- 4.32768 4.62738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765497 0.472786 -0.068838 -0.043875 -0.008000 0.493574 2 N 0.472786 6.690200 0.472786 -0.034375 -0.045157 -0.034375 3 C -0.068838 0.472786 4.765497 0.493574 -0.008000 -0.043875 4 C -0.043875 -0.034375 0.493574 5.078004 0.530563 -0.046571 5 C -0.008000 -0.045157 -0.008000 0.530563 4.466670 0.530563 6 C 0.493574 -0.034375 -0.043875 -0.046571 0.530563 5.078004 7 H -0.032785 0.004823 0.000084 0.006664 -0.046037 0.339693 8 N 0.004730 0.000195 0.004730 -0.072677 0.318688 -0.072677 9 H -0.000132 0.000021 0.000011 -0.007442 -0.021926 0.005483 10 H 0.000011 0.000021 -0.000132 0.005483 -0.021926 -0.007442 11 H 0.000084 0.004823 -0.032785 0.339693 -0.046037 0.006664 12 H 0.005764 -0.052680 0.376530 -0.065345 0.002786 0.000642 13 H 0.376530 -0.052680 0.005764 0.000642 0.002786 -0.065345 7 8 9 10 11 12 1 C -0.032785 0.004730 -0.000132 0.000011 0.000084 0.005764 2 N 0.004823 0.000195 0.000021 0.000021 0.004823 -0.052680 3 C 0.000084 0.004730 0.000011 -0.000132 -0.032785 0.376530 4 C 0.006664 -0.072677 -0.007442 0.005483 0.339693 -0.065345 5 C -0.046037 0.318688 -0.021926 -0.021926 -0.046037 0.002786 6 C 0.339693 -0.072677 0.005483 -0.007442 0.006664 0.000642 7 H 0.611181 -0.007956 -0.000084 0.005881 -0.000115 0.000026 8 N -0.007956 6.992629 0.313930 0.313930 -0.007956 -0.000112 9 H -0.000084 0.313930 0.406111 -0.029983 0.005881 -0.000004 10 H 0.005881 0.313930 -0.029983 0.406111 -0.000084 0.000004 11 H -0.000115 -0.007956 0.005881 -0.000084 0.611181 -0.002519 12 H 0.000026 -0.000112 -0.000004 0.000004 -0.002519 0.600369 13 H -0.002519 -0.000112 0.000004 -0.000004 0.000026 -0.000216 13 1 C 0.376530 2 N -0.052680 3 C 0.005764 4 C 0.000642 5 C 0.002786 6 C -0.065345 7 H -0.002519 8 N -0.000112 9 H 0.000004 10 H -0.000004 11 H 0.000026 12 H -0.000216 13 H 0.600369 Mulliken charges: 1 1 C 0.034654 2 N -0.426389 3 C 0.034654 4 C -0.184336 5 C 0.345027 6 C -0.184336 7 H 0.121146 8 N -0.787338 9 H 0.328131 10 H 0.328131 11 H 0.121146 12 H 0.134756 13 H 0.134756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169410 2 N -0.426389 3 C 0.169410 4 C -0.063191 5 C 0.345027 6 C -0.063191 8 N -0.131077 Electronic spatial extent (au): = 660.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0130 Y= 3.8264 Z= 0.0000 Tot= 3.9582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6198 YY= -39.5237 ZZ= -34.1472 XY= 3.1089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5229 YY= -0.4268 ZZ= 4.9497 XY= 3.1089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8527 YYY= 42.2317 ZZZ= 0.0000 XYY= 9.0031 XXY= 0.4226 XXZ= 0.0000 XZZ= 0.6565 YZZ= 3.0195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6011 YYYY= -513.9849 ZZZZ= -263.0108 XXXY= 1.1115 XXXZ= 0.0000 YYYX= 25.1252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9601 XXZZ= -59.4468 YYZZ= -108.3873 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7775 N-N= 2.739327398209D+02 E-N=-1.252831473355D+03 KE= 3.007321838472D+02 Symmetry A' KE= 2.172992075670D+02 Symmetry A" KE= 8.343297628014D+01 B after Tr= 0.016699 0.005501 -0.010147 Rot= 0.999993 0.001933 0.000000 0.003181 Ang= 0.43 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.3406688 B2=1.3406688 B3=1.39046533 B4=1.40563745 B5=1.40563745 B6=1.08734089 B7=1.38508143 B8=1.01146509 B9=1.01146509 B10=1.08734089 B11=1.08944523 B12=1.08944523 A1=115.79303438 A2=124.67722534 A3=118.95709213 A4=116.93823174 A5=120.63878061 A6=121.50673456 A7=116.3298714 A8=116.3298714 A9=120.40374981 A10=115.91508953 A11=115.91508953 D1=0.11258451 D2=-0.06849576 D3=0.01643276 D4=-179.79383059 D5=-177.49204645 D6=-22.88992596 D7=-159.71539918 D8=-179.84643128 D9=179.94141109 D10=-179.94141109 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H6N2\BESSELMAN\06-Jan-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H6N2 4-aminopyridi ne Cs\\0,1\C,-0.0642742836,-0.0174417171,-0.0239073809\N,-0.08331846,- 0.0320828167,1.3165461988\C,1.1151872693,-0.017441717,1.9171812767\C,2 .3344170665,0.0133484538,1.2494054808\C,2.3403211528,0.029457945,-0.15 6127257\C,1.0901073542,0.0133484537,-0.7984064746\H,1.0245591779,0.021 1074764,-1.883742114\N,3.5238802474,0.0084683414,-0.8752919599\H,4.349 2769254,0.3351605015,-0.3904680907\H,3.4738249318,0.3351605015,-1.8312 356432\H,3.2675193381,0.0211074764,1.8075901855\H,1.1020145999,-0.0282 970374,3.0064927775\H,-1.0371715307,-0.0282970375,-0.5140543095\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-303.6427991\RMSD=6.425e-09\RMSF=2.4 66e-05\Dipole=1.2786726,0.4318081,-0.7769584\Quadrupole=0.6846432,-3.2 587147,2.5740715,2.0310236,1.8200612,-1.2341087\PG=CS [SG(C1N2),X(C4H6 )]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 6 08:32:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" ------------------------- C5H6N2 4-aminopyridine Cs ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0643801473,-0.0088932386,-0.023843055 N,0,-0.0834243237,-0.0235343383,1.3166105247 C,0,1.1150814056,-0.0088932385,1.9172456026 C,0,2.3343112028,0.0218969323,1.2494698067 C,0,2.3402152891,0.0380064235,-0.1560629312 C,0,1.0900014905,0.0218969322,-0.7983421487 H,0,1.0244533142,0.0296559548,-1.8836777882 N,0,3.5237743837,0.0170168198,-0.875227634 H,0,4.3491710617,0.34370898,-0.3904037648 H,0,3.4737190681,0.3437089799,-1.8311713173 H,0,3.2674134744,0.0296559549,1.8076545114 H,0,1.1019087362,-0.0197485589,3.0065571034 H,0,-1.0372773944,-0.019748559,-0.5139899836 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3905 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3407 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3905 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4056 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3851 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0115 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.6772 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 115.9151 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.4075 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.793 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 124.6772 calculate D2E/DX2 analytically ! ! A6 A(2,3,12) 115.9151 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 119.4075 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 118.9571 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 120.4037 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 120.6388 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 116.9382 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 121.5067 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 121.5067 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 118.9571 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.4037 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.6388 calculate D2E/DX2 analytically ! ! A17 A(5,8,9) 116.3299 calculate D2E/DX2 analytically ! ! A18 A(5,8,10) 116.3299 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 112.8972 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1126 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) -179.9414 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.0685 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 179.8464 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,5) 179.8918 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,7) -0.3303 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.1126 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 179.9414 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -0.0685 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,11) -179.8464 calculate D2E/DX2 analytically ! ! D11 D(12,3,4,5) -179.8918 calculate D2E/DX2 analytically ! ! D12 D(12,3,4,11) 0.3303 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 0.0164 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) -177.492 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,6) 179.7938 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,8) 2.2854 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -0.0164 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -179.7938 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,1) 177.492 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,7) -2.2854 calculate D2E/DX2 analytically ! ! D21 D(4,5,8,9) -22.8899 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) -159.7154 calculate D2E/DX2 analytically ! ! D23 D(6,5,8,9) 159.7154 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,10) 22.8899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.064380 -0.008893 -0.023843 2 7 0 -0.083424 -0.023534 1.316611 3 6 0 1.115081 -0.008893 1.917246 4 6 0 2.334311 0.021897 1.249470 5 6 0 2.340215 0.038006 -0.156063 6 6 0 1.090001 0.021897 -0.798342 7 1 0 1.024453 0.029656 -1.883678 8 7 0 3.523774 0.017017 -0.875228 9 1 0 4.349171 0.343709 -0.390404 10 1 0 3.473719 0.343709 -1.831171 11 1 0 3.267413 0.029656 1.807655 12 1 0 1.101909 -0.019749 3.006557 13 1 0 -1.037277 -0.019749 -0.513990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340669 0.000000 3 C 2.271333 1.340669 0.000000 4 C 2.715878 2.419094 1.390465 0.000000 5 C 2.408684 2.836650 2.408684 1.405637 0.000000 6 C 1.390465 2.419094 2.715878 2.396214 1.405637 7 H 2.155465 3.387044 3.802199 3.395939 2.171624 8 N 3.687869 4.221100 3.687869 2.434992 1.385081 9 H 4.442761 4.764102 3.988597 2.617711 2.045550 10 H 3.988597 4.764102 4.442761 3.300328 2.045550 11 H 3.802199 3.387044 2.155465 1.087341 2.171624 12 H 3.247102 2.064206 1.089445 2.146603 3.396896 13 H 1.089445 2.064206 3.247102 3.805146 3.396896 6 7 8 9 10 6 C 0.000000 7 H 1.087341 0.000000 8 N 2.434992 2.695132 0.000000 9 H 3.300328 3.658175 1.011465 0.000000 10 H 2.617711 2.469876 1.011465 1.685891 0.000000 11 H 3.395939 4.319352 2.695132 2.469876 3.658175 12 H 3.805146 4.891098 4.575482 4.713402 5.400111 13 H 2.146603 2.475726 4.575482 5.400111 4.713402 11 12 13 11 H 0.000000 12 H 2.475726 0.000000 13 H 4.891098 4.119511 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003403 -1.191229 1.135667 2 7 0 -0.002250 -1.903727 0.000000 3 6 0 -0.003403 -1.191229 -1.135667 4 6 0 -0.003403 0.197833 -1.198107 5 6 0 -0.003588 0.932923 0.000000 6 6 0 -0.003403 0.197833 1.198107 7 1 0 -0.006897 0.705458 2.159676 8 7 0 -0.055270 2.317040 0.000000 9 1 0 0.261286 2.777796 -0.842945 10 1 0 0.261286 2.777796 0.842945 11 1 0 -0.006897 0.705458 -2.159676 12 1 0 -0.001468 -1.768245 -2.059755 13 1 0 -0.001468 -1.768245 2.059755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9478575 2.6012695 1.8120866 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9327398209 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.80D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200348/Gau-3239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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') 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) = -303.642799113 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 8.52D-15 3.70D-09 XBig12= 1.14D+02 7.74D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.52D-15 3.70D-09 XBig12= 3.31D+01 2.18D+00. 27 vectors produced by pass 2 Test12= 8.52D-15 3.70D-09 XBig12= 3.99D-01 1.14D-01. 27 vectors produced by pass 3 Test12= 8.52D-15 3.70D-09 XBig12= 2.79D-03 1.12D-02. 27 vectors produced by pass 4 Test12= 8.52D-15 3.70D-09 XBig12= 8.44D-06 4.19D-04. 27 vectors produced by pass 5 Test12= 8.52D-15 3.70D-09 XBig12= 1.07D-08 1.57D-05. 7 vectors produced by pass 6 Test12= 8.52D-15 3.70D-09 XBig12= 1.07D-11 5.16D-07. 2 vectors produced by pass 7 Test12= 8.52D-15 3.70D-09 XBig12= 1.14D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 59.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.35628 -14.30972 -10.24358 -10.21266 -10.21265 Alpha occ. eigenvalues -- -10.18670 -10.18670 -0.93857 -0.91416 -0.77224 Alpha occ. eigenvalues -- -0.75119 -0.62822 -0.61680 -0.53104 -0.52904 Alpha occ. eigenvalues -- -0.47108 -0.44944 -0.42982 -0.41955 -0.39643 Alpha occ. eigenvalues -- -0.35294 -0.33639 -0.25305 -0.24318 -0.22443 Alpha virt. eigenvalues -- 0.00000 0.00342 0.07045 0.11092 0.11346 Alpha virt. eigenvalues -- 0.15998 0.16231 0.17544 0.18878 0.22581 Alpha virt. eigenvalues -- 0.32163 0.32339 0.33437 0.33601 0.46916 Alpha virt. eigenvalues -- 0.49447 0.52389 0.52459 0.57124 0.58411 Alpha virt. eigenvalues -- 0.59423 0.60358 0.60823 0.62004 0.65102 Alpha virt. eigenvalues -- 0.66154 0.68725 0.69558 0.71425 0.77684 Alpha virt. eigenvalues -- 0.82845 0.83981 0.85538 0.87505 0.87836 Alpha virt. eigenvalues -- 0.88372 0.89035 0.91655 0.96537 0.98741 Alpha virt. eigenvalues -- 1.02520 1.04805 1.10131 1.14963 1.17091 Alpha virt. eigenvalues -- 1.22518 1.26627 1.29246 1.35036 1.44059 Alpha virt. eigenvalues -- 1.47566 1.48265 1.50928 1.51250 1.53987 Alpha virt. eigenvalues -- 1.69271 1.79177 1.79504 1.80788 1.89385 Alpha virt. eigenvalues -- 1.90130 1.95134 1.97756 2.04744 2.12348 Alpha virt. eigenvalues -- 2.12604 2.15599 2.20038 2.21597 2.28391 Alpha virt. eigenvalues -- 2.29240 2.36492 2.44287 2.46095 2.48651 Alpha virt. eigenvalues -- 2.58488 2.59641 2.66932 2.69266 2.70706 Alpha virt. eigenvalues -- 2.75288 2.86093 2.91964 3.09734 3.38530 Alpha virt. eigenvalues -- 3.82299 4.05816 4.10851 4.14470 4.26826 Alpha virt. eigenvalues -- 4.32768 4.62738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765497 0.472786 -0.068838 -0.043875 -0.008000 0.493574 2 N 0.472786 6.690199 0.472786 -0.034375 -0.045157 -0.034375 3 C -0.068838 0.472786 4.765497 0.493574 -0.008000 -0.043875 4 C -0.043875 -0.034375 0.493574 5.078003 0.530563 -0.046571 5 C -0.008000 -0.045157 -0.008000 0.530563 4.466669 0.530563 6 C 0.493574 -0.034375 -0.043875 -0.046571 0.530563 5.078003 7 H -0.032785 0.004823 0.000084 0.006664 -0.046037 0.339693 8 N 0.004730 0.000195 0.004730 -0.072677 0.318688 -0.072677 9 H -0.000132 0.000021 0.000011 -0.007442 -0.021926 0.005483 10 H 0.000011 0.000021 -0.000132 0.005483 -0.021926 -0.007442 11 H 0.000084 0.004823 -0.032785 0.339693 -0.046037 0.006664 12 H 0.005764 -0.052680 0.376530 -0.065345 0.002786 0.000642 13 H 0.376530 -0.052680 0.005764 0.000642 0.002786 -0.065345 7 8 9 10 11 12 1 C -0.032785 0.004730 -0.000132 0.000011 0.000084 0.005764 2 N 0.004823 0.000195 0.000021 0.000021 0.004823 -0.052680 3 C 0.000084 0.004730 0.000011 -0.000132 -0.032785 0.376530 4 C 0.006664 -0.072677 -0.007442 0.005483 0.339693 -0.065345 5 C -0.046037 0.318688 -0.021926 -0.021926 -0.046037 0.002786 6 C 0.339693 -0.072677 0.005483 -0.007442 0.006664 0.000642 7 H 0.611181 -0.007956 -0.000084 0.005881 -0.000115 0.000026 8 N -0.007956 6.992629 0.313930 0.313930 -0.007956 -0.000112 9 H -0.000084 0.313930 0.406111 -0.029983 0.005881 -0.000004 10 H 0.005881 0.313930 -0.029983 0.406111 -0.000084 0.000004 11 H -0.000115 -0.007956 0.005881 -0.000084 0.611181 -0.002519 12 H 0.000026 -0.000112 -0.000004 0.000004 -0.002519 0.600370 13 H -0.002519 -0.000112 0.000004 -0.000004 0.000026 -0.000216 13 1 C 0.376530 2 N -0.052680 3 C 0.005764 4 C 0.000642 5 C 0.002786 6 C -0.065345 7 H -0.002519 8 N -0.000112 9 H 0.000004 10 H -0.000004 11 H 0.000026 12 H -0.000216 13 H 0.600370 Mulliken charges: 1 1 C 0.034654 2 N -0.426389 3 C 0.034654 4 C -0.184336 5 C 0.345027 6 C -0.184336 7 H 0.121146 8 N -0.787339 9 H 0.328131 10 H 0.328131 11 H 0.121146 12 H 0.134756 13 H 0.134756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169410 2 N -0.426389 3 C 0.169410 4 C -0.063191 5 C 0.345027 6 C -0.063191 8 N -0.131077 APT charges: 1 1 C 0.328979 2 N -0.557560 3 C 0.328979 4 C -0.230408 5 C 0.625373 6 C -0.230408 7 H 0.016624 8 N -0.681514 9 H 0.196754 10 H 0.196754 11 H 0.016624 12 H -0.005098 13 H -0.005098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323881 2 N -0.557560 3 C 0.323881 4 C -0.213784 5 C 0.625373 6 C -0.213784 8 N -0.288006 Electronic spatial extent (au): = 660.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0130 Y= 3.8264 Z= 0.0000 Tot= 3.9582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6198 YY= -39.5237 ZZ= -34.1472 XY= 3.1089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5229 YY= -0.4268 ZZ= 4.9497 XY= 3.1089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8527 YYY= 42.2317 ZZZ= 0.0000 XYY= 9.0031 XXY= 0.4226 XXZ= 0.0000 XZZ= 0.6565 YZZ= 3.0195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6011 YYYY= -513.9850 ZZZZ= -263.0109 XXXY= 1.1115 XXXZ= 0.0000 YYYX= 25.1252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9601 XXZZ= -59.4468 YYZZ= -108.3874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7775 N-N= 2.739327398209D+02 E-N=-1.252831468556D+03 KE= 3.007321825025D+02 Symmetry A' KE= 2.172992067142D+02 Symmetry A" KE= 8.343297578830D+01 Exact polarizability: 23.929 0.567 82.660 0.000 0.000 72.668 Approx polarizability: 35.845 -0.597 142.660 0.000 0.000 117.949 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -7.5278 0.0002 0.0005 0.0007 11.8293 16.5766 Low frequencies --- 220.6785 355.1122 385.3428 Diagonal vibrational polarizability: 19.2393796 27.0372094 4.7998679 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 -- 220.6784 355.1114 385.3427 Red. masses -- 4.7144 1.0513 2.7827 Frc consts -- 0.1353 0.0781 0.2434 IR Inten -- 1.8410 17.0291 1.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.01 0.00 0.03 -0.08 -0.02 2 7 0.27 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 3 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.08 -0.02 4 6 -0.27 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.05 0.14 5 6 -0.14 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.16 6 6 -0.27 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.05 0.14 7 1 -0.36 0.00 0.00 0.06 0.03 -0.03 0.00 -0.16 0.19 8 7 0.27 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.25 9 1 0.45 -0.10 0.00 0.63 0.08 0.29 0.36 -0.33 -0.29 10 1 0.45 -0.10 0.00 -0.63 -0.08 0.29 -0.36 0.33 -0.29 11 1 -0.36 0.00 0.00 -0.06 -0.03 -0.03 0.00 0.16 0.19 12 1 0.08 0.00 0.00 -0.06 -0.03 0.02 -0.09 0.16 -0.07 13 1 0.08 0.00 0.00 0.06 0.03 0.02 0.09 -0.16 -0.07 4 5 6 A" A' A' Frequencies -- 395.4711 507.4972 530.5975 Red. masses -- 2.7195 1.6041 5.0264 Frc consts -- 0.2506 0.2434 0.8338 IR Inten -- 0.0347 266.1584 16.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 0.00 -0.05 0.02 0.01 0.05 0.09 0.11 2 7 0.00 0.00 0.01 0.08 0.04 0.00 -0.08 0.29 0.00 3 6 -0.19 -0.01 0.00 -0.05 0.02 -0.01 0.05 0.09 -0.11 4 6 0.20 -0.01 -0.01 -0.02 0.01 -0.03 0.01 0.04 -0.14 5 6 0.00 0.00 -0.02 0.12 -0.02 0.00 -0.13 -0.23 0.00 6 6 -0.20 0.01 -0.01 -0.02 0.01 0.03 0.01 0.04 0.14 7 1 -0.39 0.02 -0.02 -0.17 0.04 0.01 0.19 0.23 0.03 8 7 0.00 0.00 0.03 0.08 -0.11 0.00 0.01 -0.29 0.00 9 1 -0.09 0.03 0.01 -0.61 0.19 -0.07 0.20 -0.39 0.02 10 1 0.09 -0.03 0.01 -0.61 0.19 0.07 0.20 -0.39 -0.02 11 1 0.39 -0.02 -0.02 -0.17 0.04 -0.01 0.19 0.23 -0.03 12 1 -0.51 -0.02 0.01 -0.18 0.00 0.00 0.21 -0.06 -0.02 13 1 0.51 0.02 0.01 -0.18 0.00 0.00 0.21 -0.06 0.02 7 8 9 A' A" A' Frequencies -- 559.3941 685.6259 748.6516 Red. masses -- 2.1496 6.9343 3.5201 Frc consts -- 0.3963 1.9205 1.1624 IR Inten -- 104.1034 0.0848 3.4561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.02 0.00 -0.28 0.25 0.19 0.00 0.00 2 7 0.12 0.05 0.00 0.00 0.00 0.12 -0.23 0.00 0.00 3 6 -0.08 0.01 -0.02 0.00 0.28 0.25 0.19 0.00 0.00 4 6 0.02 0.00 -0.02 0.00 0.27 -0.20 -0.13 0.00 0.00 5 6 0.19 -0.05 0.00 0.00 0.00 -0.14 0.24 -0.01 0.00 6 6 0.02 0.00 0.02 0.00 -0.27 -0.20 -0.13 0.00 0.00 7 1 -0.30 0.04 0.00 0.00 -0.09 -0.28 -0.58 0.00 0.00 8 7 -0.15 0.00 0.00 0.00 0.00 -0.07 -0.03 0.01 0.00 9 1 0.44 -0.20 0.08 -0.01 -0.03 -0.09 0.02 0.02 0.02 10 1 0.44 -0.20 -0.08 0.01 0.03 -0.09 0.02 0.02 -0.02 11 1 -0.30 0.04 0.00 0.00 0.09 -0.28 -0.58 0.00 0.00 12 1 -0.35 -0.03 0.00 0.00 0.24 0.27 0.23 -0.01 0.00 13 1 -0.35 -0.03 0.00 0.00 -0.24 0.27 0.23 -0.01 0.00 10 11 12 A' A" A' Frequencies -- 825.1471 844.2532 855.1019 Red. masses -- 1.6947 1.2516 4.4012 Frc consts -- 0.6798 0.5256 1.8961 IR Inten -- 46.5898 0.1509 16.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.02 -0.04 0.00 0.00 -0.01 0.15 -0.19 2 7 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.16 0.00 3 6 0.05 0.02 0.02 0.04 0.00 0.00 -0.01 0.15 0.19 4 6 0.10 0.01 0.02 0.10 0.00 0.00 -0.03 0.08 0.17 5 6 -0.17 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 6 6 0.10 0.01 -0.02 -0.10 0.00 0.00 -0.03 0.08 -0.17 7 1 -0.58 0.01 -0.02 0.66 0.00 0.00 0.14 0.05 -0.17 8 7 0.04 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.25 0.00 9 1 0.00 -0.05 -0.02 -0.05 -0.01 -0.02 0.09 -0.32 0.01 10 1 0.00 -0.05 0.02 0.05 0.01 -0.02 0.09 -0.32 -0.01 11 1 -0.58 0.01 0.02 -0.66 0.00 0.00 0.14 0.05 0.17 12 1 -0.36 0.05 0.00 -0.21 -0.01 0.00 0.12 0.42 0.03 13 1 -0.36 0.05 0.00 0.21 0.01 0.00 0.12 0.42 -0.03 13 14 15 A' A" A' Frequencies -- 963.0464 987.1078 1006.9617 Red. masses -- 1.2856 1.4245 7.7310 Frc consts -- 0.7025 0.8178 4.6186 IR Inten -- 0.3208 0.0010 13.8625 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.13 0.00 0.00 0.00 -0.04 -0.01 2 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 3 6 0.09 0.00 0.00 -0.13 0.00 0.00 0.00 -0.04 0.01 4 6 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 -0.21 0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 -0.06 0.00 0.00 -0.05 0.00 0.00 0.00 -0.21 -0.38 7 1 0.34 -0.01 0.00 0.20 0.00 0.00 -0.03 -0.26 -0.37 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.02 -0.02 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.02 11 1 0.34 -0.01 0.00 -0.20 0.00 0.00 -0.03 -0.26 0.37 12 1 -0.61 0.00 0.00 0.66 0.00 0.00 0.02 -0.06 0.03 13 1 -0.61 0.00 0.00 -0.66 0.00 0.00 0.02 -0.06 -0.03 16 17 18 A" A' A" Frequencies -- 1079.7985 1090.9083 1143.6969 Red. masses -- 1.6140 1.8713 1.2372 Frc consts -- 1.1087 1.3121 0.9535 IR Inten -- 0.0908 0.0536 0.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 0.00 -0.04 0.15 0.00 -0.05 0.02 2 7 0.00 0.00 -0.08 0.00 -0.08 0.00 0.00 0.00 -0.05 3 6 0.00 0.05 0.05 0.00 -0.04 -0.15 0.00 0.05 0.02 4 6 0.00 -0.04 0.09 0.00 0.05 0.09 0.00 -0.06 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.04 0.09 0.00 0.05 -0.09 0.00 0.06 0.00 7 1 0.02 0.21 0.02 0.01 0.54 -0.34 0.00 0.51 -0.23 8 7 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 0.06 9 1 -0.11 0.55 0.18 -0.02 0.00 0.00 0.07 -0.33 -0.09 10 1 0.11 -0.55 0.18 -0.02 0.00 0.00 -0.07 0.33 -0.09 11 1 -0.02 -0.21 0.02 0.01 0.54 0.34 0.00 -0.51 -0.23 12 1 0.00 0.27 -0.09 -0.01 0.04 -0.21 0.00 0.21 -0.08 13 1 0.00 -0.27 -0.09 -0.01 0.04 0.21 0.00 -0.21 -0.08 19 20 21 A' A" A' Frequencies -- 1256.4635 1328.2768 1347.5383 Red. masses -- 1.2884 6.6596 2.9715 Frc consts -- 1.1984 6.9227 3.1792 IR Inten -- 18.4782 17.0058 30.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.10 0.00 -0.23 -0.20 0.00 -0.08 0.07 2 7 0.00 0.02 0.00 0.00 0.00 0.37 0.00 0.01 0.00 3 6 0.00 -0.04 0.10 0.00 0.23 -0.20 0.00 -0.08 -0.07 4 6 0.00 0.03 -0.01 0.00 -0.18 -0.11 0.00 0.10 0.04 5 6 0.00 -0.02 0.00 0.00 0.00 0.26 0.01 0.31 0.00 6 6 0.00 0.03 0.01 0.00 0.18 -0.11 0.00 0.10 -0.04 7 1 0.00 0.36 -0.17 0.00 -0.02 -0.01 0.00 -0.30 0.19 8 7 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.17 0.00 9 1 -0.01 0.03 0.01 -0.10 0.41 0.12 0.02 -0.32 -0.06 10 1 -0.01 0.03 -0.01 0.10 -0.41 0.12 0.02 -0.32 0.06 11 1 0.00 0.36 0.17 0.00 0.02 -0.01 0.00 -0.30 -0.19 12 1 0.00 -0.44 0.36 0.00 0.20 -0.15 0.00 -0.41 0.12 13 1 0.00 -0.44 -0.36 0.00 -0.20 -0.15 0.00 -0.41 -0.12 22 23 24 A" A" A' Frequencies -- 1391.0066 1477.8150 1551.2909 Red. masses -- 1.2548 2.4716 2.3162 Frc consts -- 1.4305 3.1803 3.2841 IR Inten -- 0.0040 12.4481 31.3550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.00 0.14 -0.05 0.00 -0.13 -0.11 2 7 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.10 0.00 3 6 0.00 0.03 -0.03 0.00 -0.14 -0.05 0.00 -0.13 0.11 4 6 0.00 0.05 0.01 0.00 0.18 0.02 0.00 -0.05 -0.09 5 6 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.17 0.00 6 6 0.00 -0.05 0.01 0.00 -0.18 0.02 0.00 -0.05 0.09 7 1 0.00 0.32 -0.18 0.00 0.33 -0.27 0.00 0.36 -0.10 8 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.05 0.00 9 1 -0.03 0.17 0.05 -0.02 0.14 0.03 0.01 -0.12 -0.04 10 1 0.03 -0.17 0.05 0.02 -0.14 0.03 0.01 -0.12 0.04 11 1 0.00 -0.32 -0.18 0.00 -0.33 -0.27 0.00 0.36 0.10 12 1 0.00 -0.48 0.30 0.00 0.32 -0.36 0.00 0.46 -0.27 13 1 0.00 0.48 0.30 0.00 -0.32 -0.36 0.00 0.46 0.27 25 26 27 A" A' A' Frequencies -- 1626.5942 1658.4686 1694.2805 Red. masses -- 6.1766 3.6055 1.2972 Frc consts -- 9.6285 5.8429 2.1940 IR Inten -- 29.9208 118.0529 166.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.19 0.00 0.19 0.05 0.00 -0.03 -0.01 2 7 0.00 0.00 -0.23 0.00 -0.08 0.00 0.00 0.01 0.00 3 6 0.00 -0.12 0.19 0.00 0.19 -0.05 0.00 -0.03 0.01 4 6 0.00 -0.07 -0.22 0.00 -0.23 -0.06 0.00 0.05 0.01 5 6 0.00 0.00 0.43 0.01 0.19 0.00 0.01 -0.08 0.00 6 6 0.00 0.07 -0.22 0.00 -0.23 0.06 0.00 0.05 -0.01 7 1 0.00 -0.21 -0.09 0.00 0.26 -0.20 0.00 -0.04 0.04 8 7 0.00 0.00 -0.08 0.00 0.02 0.00 0.02 0.11 0.00 9 1 -0.06 0.32 0.08 -0.08 -0.38 -0.24 -0.20 -0.52 -0.41 10 1 0.06 -0.32 0.08 -0.08 -0.38 0.24 -0.20 -0.52 0.41 11 1 0.00 0.21 -0.09 0.00 0.26 0.20 0.00 -0.04 -0.04 12 1 0.00 0.31 -0.10 0.00 -0.17 0.20 0.00 0.03 -0.03 13 1 0.00 -0.31 -0.10 0.00 -0.17 -0.20 0.00 0.03 0.03 28 29 30 A" A' A" Frequencies -- 3163.4601 3165.0555 3189.2090 Red. masses -- 1.0865 1.0889 1.0932 Frc consts -- 6.4061 6.4272 6.5513 IR Inten -- 28.3122 26.3237 44.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 0.00 -0.03 0.05 0.00 -0.01 0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.05 0.00 -0.03 -0.05 0.00 0.01 0.02 4 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.03 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 7 1 0.00 0.10 0.20 0.00 0.13 0.26 0.00 -0.31 -0.59 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.10 0.20 0.00 0.13 -0.26 0.00 0.31 -0.59 12 1 0.00 -0.36 -0.56 0.00 0.34 0.54 0.00 -0.12 -0.19 13 1 0.00 0.36 -0.56 0.00 0.34 -0.54 0.00 0.12 -0.19 31 32 33 A' A' A" Frequencies -- 3191.5568 3566.3089 3668.3539 Red. masses -- 1.0951 1.0473 1.0998 Frc consts -- 6.5719 7.8481 8.7196 IR Inten -- 1.2119 22.2268 13.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.05 0.00 0.00 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 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.30 0.57 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.08 9 1 0.00 0.00 0.00 -0.20 -0.32 0.60 0.22 0.32 -0.59 10 1 0.00 0.00 0.00 -0.20 -0.32 -0.60 -0.22 -0.32 -0.59 11 1 0.00 0.30 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.16 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.16 0.24 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 94.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 303.427110 693.792479 995.946432 X -0.001300 0.000000 0.999999 Y 0.999999 0.000000 0.001300 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28545 0.12484 0.08697 Rotational constants (GHZ): 5.94786 2.60127 1.81209 Zero-point vibrational energy 277892.9 (Joules/Mol) 66.41800 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 317.51 510.93 554.42 568.99 730.17 (Kelvin) 763.41 804.84 986.46 1077.14 1187.20 1214.69 1230.30 1385.61 1420.23 1448.79 1553.59 1569.57 1645.52 1807.77 1911.09 1938.80 2001.35 2126.24 2231.96 2340.30 2386.16 2437.69 4551.51 4553.80 4588.55 4591.93 5131.12 5277.94 Zero-point correction= 0.105844 (Hartree/Particle) Thermal correction to Energy= 0.111467 Thermal correction to Enthalpy= 0.112411 Thermal correction to Gibbs Free Energy= 0.076800 Sum of electronic and zero-point Energies= -303.536955 Sum of electronic and thermal Energies= -303.531332 Sum of electronic and thermal Enthalpies= -303.530388 Sum of electronic and thermal Free Energies= -303.565999 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.946 22.027 74.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.535 Rotational 0.889 2.981 26.841 Vibrational 68.169 16.065 8.572 Vibration 1 0.647 1.810 1.954 Vibration 2 0.731 1.565 1.143 Vibration 3 0.754 1.501 1.018 Vibration 4 0.762 1.480 0.979 Vibration 5 0.863 1.233 0.640 Vibration 6 0.886 1.182 0.586 Vibration 7 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.472407D-35 -35.325683 -81.340392 Total V=0 0.228557D+14 13.358994 30.760221 Vib (Bot) 0.803887D-48 -48.094805 -110.742380 Vib (Bot) 1 0.896089D+00 -0.047649 -0.109716 Vib (Bot) 2 0.517822D+00 -0.285819 -0.658123 Vib (Bot) 3 0.467447D+00 -0.330268 -0.760469 Vib (Bot) 4 0.452183D+00 -0.344686 -0.793669 Vib (Bot) 5 0.321689D+00 -0.492564 -1.134169 Vib (Bot) 6 0.301245D+00 -0.521080 -1.199831 Vib (Bot) 7 0.278005D+00 -0.555948 -1.280118 Vib (V=0) 0.388931D+01 0.589873 1.358232 Vib (V=0) 1 0.152615D+01 0.183596 0.422746 Vib (V=0) 2 0.121982D+01 0.086295 0.198703 Vib (V=0) 3 0.118448D+01 0.073526 0.169300 Vib (V=0) 4 0.117414D+01 0.069721 0.160539 Vib (V=0) 5 0.109455D+01 0.039234 0.090339 Vib (V=0) 6 0.108374D+01 0.034924 0.080415 Vib (V=0) 7 0.107209D+01 0.030231 0.069610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358521D+08 7.554515 17.394913 Rotational 0.163910D+06 5.214606 12.007075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048914 -0.000003141 0.000058897 2 7 0.000023890 0.000000229 -0.000014516 3 6 -0.000074809 -0.000003141 0.000016281 4 6 0.000067511 0.000004781 0.000020565 5 6 0.000014593 0.000003554 -0.000008867 6 6 0.000012850 0.000004781 -0.000069394 7 1 -0.000003240 -0.000004892 0.000008799 8 7 0.000002170 0.000012539 -0.000001319 9 1 -0.000005329 -0.000005924 -0.000002282 10 1 -0.000000430 -0.000005924 0.000005781 11 1 -0.000009302 -0.000004892 -0.000001178 12 1 0.000012604 0.000001014 -0.000002929 13 1 0.000008406 0.000001014 -0.000009838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074809 RMS 0.000024650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046766 RMS 0.000012272 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 --- 0.00676 0.01304 0.01632 0.01655 0.02020 Eigenvalues --- 0.02341 0.02755 0.02982 0.03667 0.03892 Eigenvalues --- 0.11169 0.11576 0.13141 0.13261 0.13720 Eigenvalues --- 0.14532 0.19347 0.19874 0.21969 0.22338 Eigenvalues --- 0.30985 0.35186 0.35225 0.35939 0.35955 Eigenvalues --- 0.39496 0.42116 0.46547 0.46918 0.47852 Eigenvalues --- 0.48602 0.50142 0.54689 Angle between quadratic step and forces= 59.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.64D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53350 -0.00001 0.00000 -0.00005 -0.00005 2.53345 R2 2.62760 0.00005 0.00000 0.00011 0.00011 2.62771 R3 2.05875 0.00000 0.00000 -0.00001 -0.00001 2.05875 R4 2.53350 -0.00001 0.00000 -0.00005 -0.00005 2.53345 R5 2.62760 0.00005 0.00000 0.00011 0.00011 2.62771 R6 2.05875 0.00000 0.00000 -0.00001 -0.00001 2.05875 R7 2.65627 0.00003 0.00000 0.00007 0.00007 2.65634 R8 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R9 2.65627 0.00003 0.00000 0.00007 0.00007 2.65634 R10 2.61742 0.00000 0.00000 -0.00004 -0.00004 2.61738 R11 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R12 1.91139 -0.00001 0.00000 -0.00003 -0.00003 1.91136 R13 1.91139 -0.00001 0.00000 -0.00003 -0.00003 1.91136 A1 2.17603 0.00000 0.00000 0.00002 0.00002 2.17604 A2 2.02310 0.00001 0.00000 0.00010 0.00010 2.02320 A3 2.08405 -0.00001 0.00000 -0.00012 -0.00012 2.08393 A4 2.02097 0.00001 0.00000 0.00004 0.00004 2.02101 A5 2.17603 0.00000 0.00000 0.00002 0.00002 2.17604 A6 2.02310 0.00001 0.00000 0.00010 0.00010 2.02320 A7 2.08405 -0.00001 0.00000 -0.00012 -0.00012 2.08393 A8 2.07619 -0.00001 0.00000 -0.00005 -0.00005 2.07614 A9 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10144 A10 2.10554 0.00001 0.00000 0.00006 0.00006 2.10560 A11 2.04096 0.00000 0.00000 0.00004 0.00004 2.04099 A12 2.12069 0.00000 0.00000 -0.00002 -0.00002 2.12067 A13 2.12069 0.00000 0.00000 -0.00002 -0.00002 2.12067 A14 2.07619 -0.00001 0.00000 -0.00005 -0.00005 2.07614 A15 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10144 A16 2.10554 0.00001 0.00000 0.00006 0.00006 2.10560 A17 2.03034 0.00000 0.00000 0.00010 0.00010 2.03044 A18 2.03034 0.00000 0.00000 0.00010 0.00010 2.03044 A19 1.97043 0.00000 0.00000 0.00012 0.00012 1.97054 D1 -0.00196 0.00000 0.00000 -0.00003 -0.00003 -0.00200 D2 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D3 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D4 3.13891 0.00000 0.00000 -0.00011 -0.00011 3.13880 D5 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D6 -0.00576 0.00000 0.00000 -0.00012 -0.00012 -0.00588 D7 0.00196 0.00000 0.00000 0.00003 0.00003 0.00200 D8 3.14057 0.00000 0.00000 0.00003 0.00003 3.14060 D9 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D10 -3.13891 0.00000 0.00000 0.00011 0.00011 -3.13880 D11 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D12 0.00576 0.00000 0.00000 0.00012 0.00012 0.00588 D13 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D14 -3.09782 0.00000 0.00000 0.00001 0.00001 -3.09781 D15 3.13799 0.00000 0.00000 -0.00014 -0.00014 3.13785 D16 0.03989 0.00000 0.00000 -0.00011 -0.00011 0.03978 D17 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00026 D18 -3.13799 0.00000 0.00000 0.00014 0.00014 -3.13785 D19 3.09782 0.00000 0.00000 -0.00001 -0.00001 3.09781 D20 -0.03989 0.00000 0.00000 0.00011 0.00011 -0.03978 D21 -0.39950 0.00000 0.00000 0.00020 0.00020 -0.39930 D22 -2.78756 0.00000 0.00000 -0.00024 -0.00024 -2.78780 D23 2.78756 0.00000 0.00000 0.00024 0.00024 2.78780 D24 0.39950 0.00000 0.00000 -0.00020 -0.00020 0.39930 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.571979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3905 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3407 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4056 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4056 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3851 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0873 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0115 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6772 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.9151 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4075 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.793 -DE/DX = 0.0 ! ! A5 A(2,3,4) 124.6772 -DE/DX = 0.0 ! ! A6 A(2,3,12) 115.9151 -DE/DX = 0.0 ! ! A7 A(4,3,12) 119.4075 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.9571 -DE/DX = 0.0 ! ! A9 A(3,4,11) 120.4037 -DE/DX = 0.0 ! ! A10 A(5,4,11) 120.6388 -DE/DX = 0.0 ! ! A11 A(4,5,6) 116.9382 -DE/DX = 0.0 ! ! A12 A(4,5,8) 121.5067 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.5067 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.9571 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.4037 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.6388 -DE/DX = 0.0 ! ! A17 A(5,8,9) 116.3299 -DE/DX = 0.0 ! ! A18 A(5,8,10) 116.3299 -DE/DX = 0.0 ! ! A19 A(9,8,10) 112.8972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1126 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -179.9414 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0685 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 179.8464 -DE/DX = 0.0 ! ! D5 D(13,1,6,5) 179.8918 -DE/DX = 0.0 ! ! D6 D(13,1,6,7) -0.3303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.1126 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 179.9414 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0685 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) -179.8464 -DE/DX = 0.0 ! ! D11 D(12,3,4,5) -179.8918 -DE/DX = 0.0 ! ! D12 D(12,3,4,11) 0.3303 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0164 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) -177.492 -DE/DX = 0.0 ! ! D15 D(11,4,5,6) 179.7938 -DE/DX = 0.0 ! ! D16 D(11,4,5,8) 2.2854 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0164 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -179.7938 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 177.492 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -2.2854 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) -22.8899 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) -159.7154 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) 159.7154 -DE/DX = 0.0 ! ! D24 D(6,5,8,10) 22.8899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H6N2\BESSELMAN\06-Jan-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C5H6N2 4-aminopyridine Cs\\0,1\C,-0.0643801473,-0.0088932386,-0.02 3843055\N,-0.0834243237,-0.0235343383,1.3166105247\C,1.1150814056,-0.0 088932385,1.9172456026\C,2.3343112028,0.0218969323,1.2494698067\C,2.34 02152891,0.0380064235,-0.1560629312\C,1.0900014905,0.0218969322,-0.798 3421487\H,1.0244533142,0.0296559548,-1.8836777882\N,3.5237743837,0.017 0168198,-0.875227634\H,4.3491710617,0.34370898,-0.3904037648\H,3.47371 90681,0.3437089799,-1.8311713173\H,3.2674134744,0.0296559549,1.8076545 114\H,1.1019087362,-0.0197485589,3.0065571034\H,-1.0372773944,-0.01974 8559,-0.5139899836\\Version=EM64L-G09RevD.01\State=1-A'\HF=-303.642799 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 3 minutes 11.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 6 08:32:30 2018.