Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513697/Gau-20217.inp" -scrdir="/scratch/webmo-13362/513697/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20218. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Met hanol) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------------------------------------------------------------- C4H8ON3(-1) primary attachment of azide to 2,2-dimethyloxirane reverse in methanol ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 N 1 B11 2 A10 3 D9 0 N 12 B12 1 A11 2 D10 0 N 13 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.47769 B2 1.53753 B3 1.09915 B4 1.09584 B5 1.09764 B6 1.53803 B7 1.09922 B8 1.09759 B9 1.09621 B10 1.37661 B11 2.02724 B12 1.20399 B13 1.17236 B14 1.08308 B15 1.08064 A1 114.91462 A2 109.66346 A3 109.61396 A4 112.19822 A5 114.77953 A6 109.67719 A7 112.21131 A8 109.55226 A9 85.09506 A10 114.0261 A11 109.74595 A12 134.98846 A13 116.87098 A14 116.47784 D1 -165.60051 D2 -47.50678 D3 73.3399 D4 130.39825 D5 165.89492 D6 -72.97359 D7 47.89278 D8 -114.83262 D9 -66.63408 D10 119.31145 D11 106.61628 D12 42.4524 D13 -172.23651 Add virtual bond connecting atoms N12 and C1 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4777 estimate D2E/DX2 ! ! R2 R(1,12) 2.0272 estimate D2E/DX2 ! ! R3 R(1,15) 1.0831 estimate D2E/DX2 ! ! R4 R(1,16) 1.0806 estimate D2E/DX2 ! ! R5 R(2,3) 1.5375 estimate D2E/DX2 ! ! R6 R(2,7) 1.538 estimate D2E/DX2 ! ! R7 R(2,11) 1.3766 estimate D2E/DX2 ! ! R8 R(3,4) 1.0992 estimate D2E/DX2 ! ! R9 R(3,5) 1.0958 estimate D2E/DX2 ! ! R10 R(3,6) 1.0976 estimate D2E/DX2 ! ! R11 R(7,8) 1.0992 estimate D2E/DX2 ! ! R12 R(7,9) 1.0976 estimate D2E/DX2 ! ! R13 R(7,10) 1.0962 estimate D2E/DX2 ! ! R14 R(12,13) 1.204 estimate D2E/DX2 ! ! R15 R(13,14) 1.1724 estimate D2E/DX2 ! ! A1 A(2,1,12) 114.0261 estimate D2E/DX2 ! ! A2 A(2,1,15) 116.871 estimate D2E/DX2 ! ! A3 A(2,1,16) 116.4778 estimate D2E/DX2 ! ! A4 A(12,1,15) 94.726 estimate D2E/DX2 ! ! A5 A(12,1,16) 92.1984 estimate D2E/DX2 ! ! A6 A(15,1,16) 117.0662 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9146 estimate D2E/DX2 ! ! A8 A(1,2,7) 114.7795 estimate D2E/DX2 ! ! A9 A(1,2,11) 85.0951 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.9221 estimate D2E/DX2 ! ! A11 A(3,2,11) 114.5514 estimate D2E/DX2 ! ! A12 A(7,2,11) 114.5087 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.6635 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.614 estimate D2E/DX2 ! ! A15 A(2,3,6) 112.1982 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.7442 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.8264 estimate D2E/DX2 ! ! A18 A(5,3,6) 108.6852 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.6772 estimate D2E/DX2 ! ! A20 A(2,7,9) 112.2113 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.5523 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.8688 estimate D2E/DX2 ! ! A23 A(8,7,10) 107.6924 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.7275 estimate D2E/DX2 ! ! A25 A(1,12,13) 109.7459 estimate D2E/DX2 ! ! A26 L(12,13,14,5,-1) 180.3375 estimate D2E/DX2 ! ! A27 L(12,13,14,5,-2) 180.033 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -66.6341 estimate D2E/DX2 ! ! D2 D(12,1,2,7) 63.7642 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 178.5333 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 42.4524 estimate D2E/DX2 ! ! D5 D(15,1,2,7) 172.8506 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -72.3802 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -172.2365 estimate D2E/DX2 ! ! D8 D(16,1,2,7) -41.8383 estimate D2E/DX2 ! ! D9 D(16,1,2,11) 72.9309 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 119.3115 estimate D2E/DX2 ! ! D11 D(15,1,12,13) -2.9239 estimate D2E/DX2 ! ! D12 D(16,1,12,13) -120.3162 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -165.6005 estimate D2E/DX2 ! ! D14 D(1,2,3,5) -47.5068 estimate D2E/DX2 ! ! D15 D(1,2,3,6) 73.3399 estimate D2E/DX2 ! ! D16 D(7,2,3,4) 62.1519 estimate D2E/DX2 ! ! D17 D(7,2,3,5) -179.7544 estimate D2E/DX2 ! ! D18 D(7,2,3,6) -58.9077 estimate D2E/DX2 ! ! D19 D(11,2,3,4) -69.3694 estimate D2E/DX2 ! ! D20 D(11,2,3,5) 48.7243 estimate D2E/DX2 ! ! D21 D(11,2,3,6) 169.571 estimate D2E/DX2 ! ! D22 D(1,2,7,8) 165.8949 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -72.9736 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 47.8928 estimate D2E/DX2 ! ! D25 D(3,2,7,8) -61.7887 estimate D2E/DX2 ! ! D26 D(3,2,7,9) 59.3428 estimate D2E/DX2 ! ! D27 D(3,2,7,10) -179.7908 estimate D2E/DX2 ! ! D28 D(11,2,7,8) 69.7546 estimate D2E/DX2 ! ! D29 D(11,2,7,9) -169.1139 estimate D2E/DX2 ! ! D30 D(11,2,7,10) -48.2475 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.477693 3 6 0 1.394443 0.000000 2.125405 4 1 0 1.307545 -0.257399 3.190455 5 1 0 2.021808 -0.761140 1.647971 6 1 0 1.893294 0.973627 2.035858 7 6 0 -0.905016 1.063456 2.122326 8 1 0 -1.042230 0.835493 3.188859 9 1 0 -0.490051 2.075008 2.026084 10 1 0 -1.892678 1.041523 1.647214 11 8 0 -0.576015 -1.244750 1.359989 12 7 0 0.734348 1.699752 -0.825396 13 7 0 1.699190 1.441572 -1.497710 14 7 0 2.636875 1.195156 -2.156835 15 1 0 0.712855 -0.652122 -0.489535 16 1 0 -0.958420 0.130665 -0.481804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477693 0.000000 3 C 2.542011 1.537531 0.000000 4 H 3.457590 2.170134 1.099153 0.000000 5 H 2.717140 2.167034 1.095839 1.772903 0.000000 6 H 2.945713 2.200922 1.097643 1.786511 1.782242 7 C 2.540524 1.538033 2.533469 2.789442 3.481446 8 H 3.457327 2.170801 2.786818 2.591497 3.783107 9 H 2.941229 2.201486 2.804789 3.166581 3.807380 10 H 2.716673 2.166965 3.481178 3.782885 4.309616 11 O 1.931519 1.376608 2.453155 2.805934 2.658100 12 N 2.027240 2.955105 3.468733 4.504004 3.719017 13 N 2.684867 3.717311 3.911261 5.001877 3.853742 14 N 3.610186 4.646644 4.616233 5.698293 4.322262 15 H 1.083083 2.191669 2.779881 3.748572 2.508820 16 H 1.080638 2.185240 3.514339 4.332514 3.770015 6 7 8 9 10 6 H 0.000000 7 C 2.801087 0.000000 8 H 3.156864 1.099221 0.000000 9 H 2.625542 1.097587 1.786993 0.000000 10 H 3.806473 1.096215 1.772676 1.782974 0.000000 11 O 3.387548 2.453001 2.808830 3.387014 2.653892 12 N 3.171307 3.432412 4.474083 3.125846 3.667197 13 N 3.569698 4.475435 5.463208 4.196563 4.790835 14 N 4.263878 5.556397 6.499354 5.296094 5.917029 15 H 3.227089 3.518882 4.338652 3.900328 3.771330 16 H 3.896342 2.766666 3.738659 3.207700 2.497042 11 12 13 14 15 11 O 0.000000 12 N 3.893977 0.000000 13 N 4.534240 1.203986 0.000000 14 N 5.351995 2.376331 1.172356 0.000000 15 H 2.330909 2.375831 2.524446 3.145501 0.000000 16 H 2.330280 2.333571 3.132640 4.106703 1.845528 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091483 -0.276558 0.828635 2 6 0 -1.285186 0.103708 0.045023 3 6 0 -1.110854 1.351284 -0.836547 4 1 0 -2.094933 1.706521 -1.173492 5 1 0 -0.648627 2.153898 -0.250867 6 1 0 -0.485438 1.153140 -1.716554 7 6 0 -1.927124 -1.045536 -0.750401 8 1 0 -2.928394 -0.745902 -1.090938 9 1 0 -1.326440 -1.332309 -1.623118 10 1 0 -2.044232 -1.920725 -0.100773 11 8 0 -1.866306 0.345142 1.269384 12 7 0 1.472541 -0.900492 -0.300186 13 7 0 2.417815 -0.176642 -0.121077 14 7 0 3.342517 0.522763 0.052639 15 1 0 0.457272 0.526306 1.305445 16 1 0 -0.140984 -1.218852 1.355331 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8119784 1.0424632 1.0228192 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.3172584314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.091483 -0.276558 0.828635 2 C 2 1.9255 1.100 -1.285186 0.103708 0.045023 3 C 3 1.9255 1.100 -1.110854 1.351284 -0.836547 4 H 4 1.4430 1.100 -2.094933 1.706521 -1.173492 5 H 5 1.4430 1.100 -0.648627 2.153898 -0.250867 6 H 6 1.4430 1.100 -0.485438 1.153140 -1.716554 7 C 7 1.9255 1.100 -1.927124 -1.045536 -0.750401 8 H 8 1.4430 1.100 -2.928394 -0.745902 -1.090938 9 H 9 1.4430 1.100 -1.326440 -1.332309 -1.623118 10 H 10 1.4430 1.100 -2.044232 -1.920725 -0.100773 11 O 11 1.7500 1.100 -1.866306 0.345142 1.269384 12 N 12 1.8300 1.100 1.472541 -0.900492 -0.300186 13 N 13 1.8300 1.100 2.417815 -0.176642 -0.121077 14 N 14 1.8300 1.100 3.342517 0.522763 0.052639 15 H 15 1.4430 1.100 0.457272 0.526306 1.305445 16 H 16 1.4430 1.100 -0.140984 -1.218852 1.355331 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5947392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1026 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 966 853. Error on total polarization charges = 0.00708 SCF Done: E(RB3LYP) = -396.712685819 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.05088 -14.44431 -14.31407 -14.30695 -10.21041 Alpha occ. eigenvalues -- -10.20520 -10.15260 -10.15257 -1.05864 -0.93340 Alpha occ. eigenvalues -- -0.88967 -0.72460 -0.66629 -0.66227 -0.51168 Alpha occ. eigenvalues -- -0.45299 -0.44426 -0.43742 -0.42398 -0.41990 Alpha occ. eigenvalues -- -0.40369 -0.37656 -0.36853 -0.35640 -0.34911 Alpha occ. eigenvalues -- -0.32160 -0.30805 -0.24107 -0.19542 -0.18898 Alpha occ. eigenvalues -- -0.17552 Alpha virt. eigenvalues -- 0.01336 0.08149 0.10587 0.12217 0.15314 Alpha virt. eigenvalues -- 0.16320 0.16377 0.17413 0.18353 0.21292 Alpha virt. eigenvalues -- 0.23157 0.23274 0.26350 0.29005 0.30789 Alpha virt. eigenvalues -- 0.35028 0.47116 0.51565 0.52175 0.56851 Alpha virt. eigenvalues -- 0.58359 0.60364 0.61488 0.63509 0.66489 Alpha virt. eigenvalues -- 0.68779 0.70145 0.72155 0.72941 0.74648 Alpha virt. eigenvalues -- 0.76262 0.77704 0.78408 0.81607 0.83150 Alpha virt. eigenvalues -- 0.86934 0.88734 0.90110 0.91519 0.92413 Alpha virt. eigenvalues -- 0.94003 0.94770 0.96489 0.98870 0.99665 Alpha virt. eigenvalues -- 1.00657 1.06360 1.11448 1.11943 1.17018 Alpha virt. eigenvalues -- 1.19137 1.31850 1.34177 1.37793 1.41562 Alpha virt. eigenvalues -- 1.44067 1.46387 1.48180 1.48949 1.53121 Alpha virt. eigenvalues -- 1.55996 1.61237 1.68487 1.76088 1.76731 Alpha virt. eigenvalues -- 1.84657 1.85891 1.87240 1.88474 1.95501 Alpha virt. eigenvalues -- 1.96695 1.96973 2.02193 2.06233 2.08172 Alpha virt. eigenvalues -- 2.11640 2.13303 2.15405 2.17880 2.19668 Alpha virt. eigenvalues -- 2.23437 2.24845 2.28526 2.29675 2.41004 Alpha virt. eigenvalues -- 2.43086 2.45658 2.60004 2.65956 2.67981 Alpha virt. eigenvalues -- 2.71618 2.72820 2.83395 2.95907 2.97540 Alpha virt. eigenvalues -- 2.98866 3.11686 3.55588 3.68859 3.89823 Alpha virt. eigenvalues -- 4.20103 4.23556 4.31347 4.35903 4.67217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203067 0.356586 -0.047652 0.006279 -0.007618 -0.002037 2 C 0.356586 4.498922 0.333459 -0.025627 -0.021602 -0.014821 3 C -0.047652 0.333459 5.318520 0.354228 0.349292 0.325621 4 H 0.006279 -0.025627 0.354228 0.601847 -0.031566 -0.029779 5 H -0.007618 -0.021602 0.349292 -0.031566 0.596483 -0.027005 6 H -0.002037 -0.014821 0.325621 -0.029779 -0.027005 0.608419 7 C -0.051034 0.339281 -0.103524 -0.006784 0.007159 0.003415 8 H 0.006295 -0.025990 -0.006819 0.004928 -0.000095 0.000216 9 H -0.002326 -0.014077 0.003625 0.000248 -0.000210 0.000044 10 H -0.007770 -0.021724 0.007186 -0.000099 -0.000238 -0.000205 11 O -0.004859 0.249659 -0.061918 0.001175 0.004507 0.003581 12 N 0.019180 -0.015380 0.002464 -0.000036 -0.000001 0.002212 13 N -0.011308 -0.000293 0.000211 0.000001 0.000036 0.000268 14 N -0.002898 0.000095 -0.000080 0.000000 0.000030 -0.000090 15 H 0.353954 -0.023534 -0.011123 -0.000009 0.005364 0.000592 16 H 0.359721 -0.025002 0.005907 -0.000180 -0.000096 -0.000097 7 8 9 10 11 12 1 C -0.051034 0.006295 -0.002326 -0.007770 -0.004859 0.019180 2 C 0.339281 -0.025990 -0.014077 -0.021724 0.249659 -0.015380 3 C -0.103524 -0.006819 0.003625 0.007186 -0.061918 0.002464 4 H -0.006784 0.004928 0.000248 -0.000099 0.001175 -0.000036 5 H 0.007159 -0.000095 -0.000210 -0.000238 0.004507 -0.000001 6 H 0.003415 0.000216 0.000044 -0.000205 0.003581 0.002212 7 C 5.316134 0.355013 0.325336 0.349005 -0.062604 0.001686 8 H 0.355013 0.602205 -0.029920 -0.031761 0.001099 -0.000059 9 H 0.325336 -0.029920 0.606578 -0.026695 0.003545 0.002171 10 H 0.349005 -0.031761 -0.026695 0.597556 0.004630 0.000189 11 O -0.062604 0.001099 0.003545 0.004630 8.570090 0.002783 12 N 0.001686 -0.000059 0.002171 0.000189 0.002783 7.295204 13 N 0.000067 -0.000002 0.000028 0.000004 0.000008 0.405874 14 N 0.000003 0.000000 0.000000 -0.000000 -0.000005 -0.128385 15 H 0.005859 -0.000163 -0.000064 -0.000116 -0.003918 -0.028069 16 H -0.010335 -0.000044 0.000566 0.005445 -0.000729 -0.014869 13 14 15 16 1 C -0.011308 -0.002898 0.353954 0.359721 2 C -0.000293 0.000095 -0.023534 -0.025002 3 C 0.000211 -0.000080 -0.011123 0.005907 4 H 0.000001 0.000000 -0.000009 -0.000180 5 H 0.000036 0.000030 0.005364 -0.000096 6 H 0.000268 -0.000090 0.000592 -0.000097 7 C 0.000067 0.000003 0.005859 -0.010335 8 H -0.000002 0.000000 -0.000163 -0.000044 9 H 0.000028 0.000000 -0.000064 0.000566 10 H 0.000004 -0.000000 -0.000116 0.005445 11 O 0.000008 -0.000005 -0.003918 -0.000729 12 N 0.405874 -0.128385 -0.028069 -0.014869 13 N 5.682545 0.568514 -0.000792 -0.000222 14 N 0.568514 7.058756 0.005333 0.000064 15 H -0.000792 0.005333 0.566510 -0.034288 16 H -0.000222 0.000064 -0.034288 0.546189 Mulliken charges: 1 1 C -0.167579 2 C 0.410049 3 C -0.469394 4 H 0.125376 5 H 0.125560 6 H 0.129665 7 C -0.468674 8 H 0.125097 9 H 0.131152 10 H 0.124594 11 O -0.707042 12 N -0.544963 13 N 0.355062 14 N -0.501337 15 H 0.164464 16 H 0.167970 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164855 2 C 0.410049 3 C -0.088794 7 C -0.087831 11 O -0.707042 12 N -0.544963 13 N 0.355062 14 N -0.501337 Electronic spatial extent (au): = 1222.8835 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0856 Y= -0.6319 Z= -2.0440 Tot= 3.7548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6970 YY= -53.8118 ZZ= -54.8557 XY= -0.6613 XZ= 7.3985 YZ= -2.7957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2422 YY= 10.6431 ZZ= 9.5991 XY= -0.6613 XZ= 7.3985 YZ= -2.7957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.1294 YYY= 0.9926 ZZZ= -1.8873 XYY= -5.2814 XXY= -17.2489 XXZ= -14.9842 XZZ= 10.8839 YZZ= -2.3344 YYZ= 4.6256 XYZ= 2.2532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1479.6254 YYYY= -273.8807 ZZZZ= -233.5190 XXXY= -65.6143 XXXZ= 11.1422 YYYX= -0.9242 YYYZ= -1.5762 ZZZX= 4.5012 ZZZY= -2.0090 XXYY= -254.3098 XXZZ= -247.9137 YYZZ= -83.9032 XXYZ= -9.3517 YYXZ= -2.0612 ZZXY= 2.2611 N-N= 3.553172584314D+02 E-N=-1.646977011228D+03 KE= 3.931053845678D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001379030 -0.002125993 0.000206928 2 6 0.003300151 0.007325757 0.002911435 3 6 -0.001049131 -0.001265779 -0.000290512 4 1 0.000469000 0.000828591 -0.000741145 5 1 0.000751541 0.000048224 0.000062488 6 1 -0.000264168 -0.000552775 0.000609062 7 6 -0.000396747 -0.001833770 -0.000368427 8 1 0.000413122 0.000871822 -0.000750751 9 1 -0.000260168 -0.000558471 0.000703947 10 1 -0.000258823 0.000672696 0.000072750 11 8 -0.001532425 -0.003881165 -0.001218825 12 7 0.003067847 -0.000686026 -0.001977190 13 7 -0.002354290 0.001045655 0.001209679 14 7 -0.000623489 -0.000193944 0.000843682 15 1 0.000264709 0.000109250 -0.000564225 16 1 -0.000148098 0.000195928 -0.000708897 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325757 RMS 0.001673935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004256957 RMS 0.000815498 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00263 0.00269 0.01061 0.03361 Eigenvalues --- 0.04327 0.05363 0.05371 0.05378 0.05579 Eigenvalues --- 0.05716 0.05718 0.08375 0.09199 0.12468 Eigenvalues --- 0.13680 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17746 0.20169 0.22179 Eigenvalues --- 0.24151 0.25000 0.26178 0.28694 0.28739 Eigenvalues --- 0.33768 0.33776 0.33944 0.33950 0.34104 Eigenvalues --- 0.34146 0.34835 0.35624 0.35917 0.49728 Eigenvalues --- 1.02845 1.20037 Eigenvectors required to have negative eigenvalues: D10 D12 D11 A27 A26 1 0.57735 0.57735 0.57735 -0.00004 -0.00003 D17 D16 D14 D20 D18 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.358161872D-03 Lambda=-1.95898196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02191760 RMS(Int)= 0.00027708 Iteration 2 RMS(Cart)= 0.00038384 RMS(Int)= 0.00001166 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79244 0.00098 0.00000 0.00281 0.00281 2.79525 R2 3.83093 0.00016 0.00000 0.00186 0.00186 3.83279 R3 2.04673 0.00036 0.00000 0.00102 0.00102 2.04775 R4 2.04211 0.00047 0.00000 0.00131 0.00131 2.04342 R5 2.90551 -0.00025 0.00000 -0.00087 -0.00087 2.90464 R6 2.90646 -0.00044 0.00000 -0.00152 -0.00152 2.90494 R7 2.60141 0.00426 0.00000 0.00856 0.00856 2.60997 R8 2.07710 -0.00095 0.00000 -0.00280 -0.00280 2.07430 R9 2.07084 0.00037 0.00000 0.00108 0.00108 2.07192 R10 2.07424 -0.00067 0.00000 -0.00196 -0.00196 2.07228 R11 2.07723 -0.00096 0.00000 -0.00285 -0.00285 2.07438 R12 2.07414 -0.00068 0.00000 -0.00199 -0.00199 2.07215 R13 2.07155 0.00019 0.00000 0.00056 0.00056 2.07211 R14 2.27520 -0.00371 0.00000 -0.00361 -0.00361 2.27160 R15 2.21543 -0.00093 0.00000 -0.00077 -0.00077 2.21466 A1 1.99013 -0.00059 0.00000 -0.00407 -0.00406 1.98607 A2 2.03978 0.00018 0.00000 0.00073 0.00071 2.04049 A3 2.03292 0.00066 0.00000 0.00666 0.00665 2.03957 A4 1.65328 -0.00013 0.00000 -0.00531 -0.00532 1.64796 A5 1.60917 -0.00001 0.00000 -0.00092 -0.00091 1.60826 A6 2.04319 -0.00046 0.00000 -0.00149 -0.00151 2.04168 A7 2.00564 0.00005 0.00000 0.00223 0.00219 2.00782 A8 2.00328 0.00026 0.00000 0.00372 0.00368 2.00696 A9 1.48519 -0.00065 0.00000 -0.01103 -0.01102 1.47417 A10 1.93596 0.00010 0.00000 0.00500 0.00498 1.94093 A11 1.99930 -0.00002 0.00000 -0.00256 -0.00255 1.99675 A12 1.99855 0.00012 0.00000 -0.00082 -0.00081 1.99775 A13 1.91399 0.00042 0.00000 0.00200 0.00198 1.91597 A14 1.91312 0.00090 0.00000 0.00766 0.00764 1.92076 A15 1.95823 0.00004 0.00000 -0.00123 -0.00123 1.95700 A16 1.88049 -0.00031 0.00000 0.00109 0.00107 1.88156 A17 1.89938 -0.00067 0.00000 -0.00801 -0.00802 1.89136 A18 1.89691 -0.00041 0.00000 -0.00154 -0.00155 1.89537 A19 1.91423 0.00032 0.00000 0.00131 0.00130 1.91553 A20 1.95846 0.00011 0.00000 -0.00096 -0.00097 1.95749 A21 1.91205 0.00092 0.00000 0.00803 0.00802 1.92006 A22 1.90012 -0.00070 0.00000 -0.00862 -0.00862 1.89149 A23 1.87959 -0.00023 0.00000 0.00195 0.00193 1.88151 A24 1.89765 -0.00045 0.00000 -0.00171 -0.00171 1.89594 A25 1.91543 -0.00081 0.00000 -0.00324 -0.00324 1.91219 A26 3.14748 -0.00115 0.00000 -0.00453 -0.00453 3.14295 A27 3.14217 -0.00013 0.00000 -0.00069 -0.00069 3.14148 D1 -1.16298 -0.00006 0.00000 0.00088 0.00087 -1.16211 D2 1.11289 0.00041 0.00000 0.01429 0.01429 1.12718 D3 3.11599 0.00027 0.00000 0.00865 0.00864 3.12464 D4 0.74093 -0.00052 0.00000 -0.00833 -0.00834 0.73260 D5 3.01681 -0.00005 0.00000 0.00508 0.00508 3.02189 D6 -1.26327 -0.00020 0.00000 -0.00056 -0.00057 -1.26384 D7 -3.00609 -0.00006 0.00000 0.00065 0.00065 -3.00544 D8 -0.73022 0.00041 0.00000 0.01406 0.01407 -0.71615 D9 1.27288 0.00026 0.00000 0.00842 0.00842 1.28131 D10 2.08238 -0.00043 0.00000 0.04074 0.04074 2.12312 D11 -0.05103 -0.00034 0.00000 0.04450 0.04450 -0.00653 D12 -2.09991 0.00013 0.00000 0.04657 0.04657 -2.05335 D13 -2.89027 0.00015 0.00000 0.01156 0.01155 -2.87872 D14 -0.82915 0.00055 0.00000 0.01864 0.01865 -0.81050 D15 1.28002 0.00068 0.00000 0.02114 0.02114 1.30117 D16 1.08476 -0.00038 0.00000 -0.00079 -0.00080 1.08395 D17 -3.13731 0.00002 0.00000 0.00629 0.00629 -3.13102 D18 -1.02813 0.00015 0.00000 0.00879 0.00879 -1.01935 D19 -1.21072 -0.00063 0.00000 -0.00203 -0.00203 -1.21276 D20 0.85040 -0.00022 0.00000 0.00505 0.00506 0.85546 D21 2.95957 -0.00010 0.00000 0.00756 0.00756 2.96713 D22 2.89541 -0.00004 0.00000 -0.01937 -0.01937 2.87604 D23 -1.27363 -0.00063 0.00000 -0.03003 -0.03004 -1.30366 D24 0.83589 -0.00050 0.00000 -0.02730 -0.02731 0.80858 D25 -1.07842 0.00038 0.00000 -0.00780 -0.00779 -1.08620 D26 1.03573 -0.00021 0.00000 -0.01846 -0.01845 1.01728 D27 -3.13794 -0.00007 0.00000 -0.01572 -0.01572 3.12952 D28 1.21745 0.00055 0.00000 -0.00746 -0.00745 1.20999 D29 -2.95159 -0.00003 0.00000 -0.01812 -0.01812 -2.96971 D30 -0.84208 0.00010 0.00000 -0.01539 -0.01539 -0.85747 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.090949 0.001800 NO RMS Displacement 0.021825 0.001200 NO Predicted change in Energy=-6.367665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008261 0.005049 0.001278 2 6 0 0.003210 0.006437 1.480449 3 6 0 1.393574 0.000746 2.135769 4 1 0 1.303075 -0.266278 3.196613 5 1 0 2.032840 -0.748940 1.654697 6 1 0 1.887006 0.977590 2.066203 7 6 0 -0.911395 1.060066 2.125772 8 1 0 -1.064316 0.819320 3.185787 9 1 0 -0.490462 2.070316 2.057989 10 1 0 -1.892487 1.055807 1.636099 11 8 0 -0.569613 -1.243141 1.346412 12 7 0 0.756272 1.703926 -0.816029 13 7 0 1.693394 1.433731 -1.518730 14 7 0 2.606439 1.171263 -2.204963 15 1 0 0.725366 -0.644902 -0.486127 16 1 0 -0.945215 0.139853 -0.490646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479180 0.000000 3 C 2.544634 1.537071 0.000000 4 H 3.458371 2.170079 1.097672 0.000000 5 H 2.720517 2.172638 1.096412 1.772858 0.000000 6 H 2.956254 2.198849 1.096603 1.779328 1.780873 7 C 2.544072 1.537231 2.536758 2.794597 3.487540 8 H 3.457536 2.169923 2.795321 2.604454 3.794212 9 H 2.957044 2.199285 2.799778 3.157991 3.804983 10 H 2.718377 2.172342 3.487265 3.794039 4.320376 11 O 1.923877 1.381136 2.454473 2.807929 2.666840 12 N 2.028224 2.953368 3.466999 4.503554 3.708188 13 N 2.681647 3.726790 3.936839 5.027608 3.866512 14 N 3.602511 4.660030 4.656512 5.739539 4.348927 15 H 1.083624 2.193895 2.781672 3.746956 2.510665 16 H 1.081331 2.191466 3.519565 4.337699 3.776408 6 7 8 9 10 6 H 0.000000 7 C 2.800251 0.000000 8 H 3.160509 1.097714 0.000000 9 H 2.616576 1.096532 1.779390 0.000000 10 H 3.804691 1.096512 1.772943 1.781262 0.000000 11 O 3.388912 2.455398 2.807450 3.389926 2.668160 12 N 3.180155 3.442363 4.484596 3.154135 3.667276 13 N 3.619019 4.495213 5.487708 4.238794 4.791065 14 N 4.335660 5.580572 6.531347 5.345264 5.916707 15 H 3.239796 3.522488 4.339339 3.914482 3.774839 16 H 3.906502 2.773730 3.740591 3.229400 2.501867 11 12 13 14 15 11 O 0.000000 12 N 3.888358 0.000000 13 N 4.527238 1.202077 0.000000 14 N 5.341247 2.374023 1.171946 0.000000 15 H 2.322296 2.372084 2.514769 3.129103 0.000000 16 H 2.329921 2.333936 3.113412 4.076387 1.845725 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082317 -0.247670 0.824910 2 6 0 -1.287756 0.102289 0.042338 3 6 0 -1.134850 1.325442 -0.875869 4 1 0 -2.124286 1.670485 -1.202743 5 1 0 -0.656431 2.147482 -0.330447 6 1 0 -0.535548 1.101087 -1.766397 7 6 0 -1.943087 -1.072763 -0.701215 8 1 0 -2.954694 -0.791359 -1.021278 9 1 0 -1.370886 -1.372100 -1.587424 10 1 0 -2.031339 -1.937445 -0.032729 11 8 0 -1.844067 0.380428 1.275502 12 7 0 1.471961 -0.888990 -0.309382 13 7 0 2.424606 -0.179496 -0.124783 14 7 0 3.354305 0.510920 0.055333 15 1 0 0.470248 0.572635 1.267642 16 1 0 -0.112566 -1.175037 1.380205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8186825 1.0378743 1.0191714 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.1194074120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.082317 -0.247670 0.824910 2 C 2 1.9255 1.100 -1.287756 0.102289 0.042338 3 C 3 1.9255 1.100 -1.134850 1.325442 -0.875869 4 H 4 1.4430 1.100 -2.124286 1.670485 -1.202743 5 H 5 1.4430 1.100 -0.656431 2.147482 -0.330447 6 H 6 1.4430 1.100 -0.535548 1.101087 -1.766397 7 C 7 1.9255 1.100 -1.943087 -1.072763 -0.701215 8 H 8 1.4430 1.100 -2.954694 -0.791359 -1.021278 9 H 9 1.4430 1.100 -1.370886 -1.372100 -1.587424 10 H 10 1.4430 1.100 -2.031339 -1.937445 -0.032729 11 O 11 1.7500 1.100 -1.844067 0.380428 1.275502 12 N 12 1.8300 1.100 1.471961 -0.888990 -0.309382 13 N 13 1.8300 1.100 2.424606 -0.179496 -0.124783 14 N 14 1.8300 1.100 3.354305 0.510920 0.055333 15 H 15 1.4430 1.100 0.470248 0.572635 1.267642 16 H 16 1.4430 1.100 -0.112566 -1.175037 1.380205 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999903 0.013603 -0.002861 -0.000373 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1384 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1381 245. Error on total polarization charges = 0.00710 SCF Done: E(RB3LYP) = -396.712793529 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001485985 -0.003356666 0.001643539 2 6 0.002174447 0.004187095 0.000734457 3 6 -0.000887083 -0.000507835 -0.000506373 4 1 0.000036707 0.000094461 0.000101668 5 1 -0.000034681 0.000153737 0.000019883 6 1 0.000077421 0.000182034 0.000160155 7 6 0.000154617 -0.001229248 -0.000540999 8 1 0.000079024 0.000085155 0.000088400 9 1 0.000043878 0.000181150 0.000099772 10 1 0.000151994 0.000094811 0.000048658 11 8 -0.001058605 -0.001701441 -0.001095921 12 7 0.001329642 0.000757248 -0.001335577 13 7 -0.001488332 0.000816030 0.001120925 14 7 0.000659067 -0.000474389 -0.000283034 15 1 0.000089412 0.000489861 -0.000256325 16 1 0.000158476 0.000227998 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187095 RMS 0.001089012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088387 RMS 0.000454832 Search for a saddle point. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00010 0.00258 0.00288 0.01074 0.03158 Eigenvalues --- 0.04238 0.05161 0.05366 0.05375 0.05459 Eigenvalues --- 0.05717 0.05731 0.08430 0.09214 0.12429 Eigenvalues --- 0.13685 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17742 0.20131 0.22164 Eigenvalues --- 0.24115 0.24973 0.26147 0.28629 0.28727 Eigenvalues --- 0.33770 0.33780 0.33946 0.33958 0.34105 Eigenvalues --- 0.34148 0.34854 0.35626 0.35920 0.49282 Eigenvalues --- 1.02705 1.20019 Eigenvectors required to have negative eigenvalues: D11 D12 D10 D15 D14 1 0.49165 0.48609 0.47819 0.18900 0.18355 D13 D23 D24 R2 D22 1 0.17287 -0.14855 -0.14429 0.13523 -0.13297 RFO step: Lambda0=4.973866930D-04 Lambda=-1.58622344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04761780 RMS(Int)= 0.00157911 Iteration 2 RMS(Cart)= 0.00243500 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79525 -0.00090 0.00000 -0.00014 -0.00014 2.79510 R2 3.83279 0.00134 0.00000 0.00073 0.00073 3.83352 R3 2.04775 -0.00012 0.00000 -0.00001 -0.00001 2.04774 R4 2.04342 -0.00011 0.00000 -0.00000 -0.00000 2.04342 R5 2.90464 -0.00083 0.00000 -0.00023 -0.00023 2.90442 R6 2.90494 -0.00100 0.00000 -0.00028 -0.00028 2.90466 R7 2.60997 0.00209 0.00000 0.00043 0.00043 2.61040 R8 2.07430 0.00007 0.00000 -0.00003 -0.00003 2.07426 R9 2.07192 -0.00013 0.00000 -0.00001 -0.00001 2.07191 R10 2.07228 0.00018 0.00000 0.00000 0.00000 2.07228 R11 2.07438 0.00006 0.00000 -0.00004 -0.00004 2.07434 R12 2.07215 0.00017 0.00000 0.00000 0.00000 2.07215 R13 2.07211 -0.00016 0.00000 -0.00002 -0.00002 2.07208 R14 2.27160 -0.00123 0.00000 -0.00012 -0.00012 2.27148 R15 2.21466 0.00078 0.00000 0.00005 0.00005 2.21471 A1 1.98607 -0.00034 0.00000 -0.00037 -0.00037 1.98570 A2 2.04049 0.00026 0.00000 0.00006 0.00006 2.04055 A3 2.03957 0.00016 0.00000 0.00055 0.00055 2.04012 A4 1.64796 -0.00021 0.00000 -0.00072 -0.00072 1.64724 A5 1.60826 0.00002 0.00000 -0.00006 -0.00006 1.60819 A6 2.04168 -0.00013 0.00000 0.00006 0.00006 2.04174 A7 2.00782 0.00027 0.00000 0.00046 0.00046 2.00829 A8 2.00696 0.00041 0.00000 0.00058 0.00058 2.00755 A9 1.47417 -0.00075 0.00000 -0.00142 -0.00142 1.47275 A10 1.94093 -0.00038 0.00000 0.00052 0.00052 1.94145 A11 1.99675 0.00035 0.00000 -0.00030 -0.00030 1.99645 A12 1.99775 0.00010 0.00000 -0.00028 -0.00028 1.99747 A13 1.91597 0.00005 0.00000 0.00002 0.00002 1.91599 A14 1.92076 0.00003 0.00000 0.00052 0.00052 1.92128 A15 1.95700 0.00007 0.00000 -0.00017 -0.00017 1.95683 A16 1.88156 0.00002 0.00000 0.00036 0.00036 1.88191 A17 1.89136 -0.00014 0.00000 -0.00077 -0.00077 1.89060 A18 1.89537 -0.00003 0.00000 0.00005 0.00005 1.89542 A19 1.91553 -0.00001 0.00000 -0.00003 -0.00003 1.91549 A20 1.95749 0.00008 0.00000 -0.00018 -0.00018 1.95731 A21 1.92006 0.00008 0.00000 0.00057 0.00057 1.92064 A22 1.89149 -0.00011 0.00000 -0.00083 -0.00083 1.89067 A23 1.88151 0.00002 0.00000 0.00043 0.00043 1.88194 A24 1.89594 -0.00007 0.00000 0.00004 0.00004 1.89598 A25 1.91219 -0.00047 0.00000 -0.00021 -0.00021 1.91198 A26 3.14295 -0.00071 0.00000 -0.00030 -0.00030 3.14266 A27 3.14148 -0.00020 0.00000 -0.00008 -0.00008 3.14140 D1 -1.16211 0.00004 0.00000 0.00245 0.00245 -1.15966 D2 1.12718 0.00017 0.00000 0.00431 0.00431 1.13150 D3 3.12464 -0.00002 0.00000 0.00340 0.00340 3.12804 D4 0.73260 -0.00030 0.00000 0.00131 0.00131 0.73391 D5 3.02189 -0.00016 0.00000 0.00317 0.00317 3.02506 D6 -1.26384 -0.00036 0.00000 0.00226 0.00226 -1.26158 D7 -3.00544 0.00014 0.00000 0.00245 0.00245 -3.00299 D8 -0.71615 0.00027 0.00000 0.00431 0.00431 -0.71184 D9 1.28131 0.00007 0.00000 0.00340 0.00340 1.28470 D10 2.12312 -0.00025 0.00000 -0.11515 -0.11515 2.00798 D11 -0.00653 -0.00030 0.00000 -0.11468 -0.11468 -0.12121 D12 -2.05335 -0.00016 0.00000 -0.11468 -0.11468 -2.16802 D13 -2.87872 0.00034 0.00000 -0.00179 -0.00179 -2.88051 D14 -0.81050 0.00040 0.00000 -0.00102 -0.00102 -0.81153 D15 1.30117 0.00043 0.00000 -0.00072 -0.00072 1.30045 D16 1.08395 -0.00015 0.00000 -0.00361 -0.00361 1.08034 D17 -3.13102 -0.00009 0.00000 -0.00285 -0.00285 -3.13386 D18 -1.01935 -0.00006 0.00000 -0.00254 -0.00254 -1.02189 D19 -1.21276 -0.00025 0.00000 -0.00343 -0.00343 -1.21618 D20 0.85546 -0.00019 0.00000 -0.00266 -0.00266 0.85280 D21 2.96713 -0.00016 0.00000 -0.00236 -0.00236 2.96477 D22 2.87604 -0.00031 0.00000 -0.02484 -0.02484 2.85120 D23 -1.30366 -0.00040 0.00000 -0.02603 -0.02603 -1.32969 D24 0.80858 -0.00038 0.00000 -0.02570 -0.02570 0.78288 D25 -1.08620 0.00011 0.00000 -0.02308 -0.02308 -1.10928 D26 1.01728 0.00001 0.00000 -0.02427 -0.02427 0.99301 D27 3.12952 0.00004 0.00000 -0.02394 -0.02394 3.10558 D28 1.20999 0.00034 0.00000 -0.02327 -0.02327 1.18672 D29 -2.96971 0.00024 0.00000 -0.02446 -0.02446 -2.99417 D30 -0.85747 0.00027 0.00000 -0.02413 -0.02413 -0.88160 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.257197 0.001800 NO RMS Displacement 0.047764 0.001200 NO Predicted change in Energy=-1.355059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023723 -0.007420 -0.005855 2 6 0 0.000835 0.007504 1.472970 3 6 0 1.403651 0.012540 2.100905 4 1 0 1.334700 -0.243265 3.166106 5 1 0 2.036180 -0.739917 1.615287 6 1 0 1.892268 0.990245 2.012076 7 6 0 -0.906029 1.061808 2.127692 8 1 0 -1.056585 0.815415 3.186728 9 1 0 -0.479386 2.070022 2.065529 10 1 0 -1.888671 1.066632 1.641173 11 8 0 -0.568949 -1.245778 1.359829 12 7 0 0.706144 1.685213 -0.852944 13 7 0 1.706312 1.428119 -1.468089 14 7 0 2.681030 1.178082 -2.068860 15 1 0 0.684922 -0.660292 -0.501649 16 1 0 -0.986751 0.121933 -0.480325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479105 0.000000 3 C 2.544845 1.536952 0.000000 4 H 3.458652 2.169975 1.097653 0.000000 5 H 2.721737 2.172906 1.096408 1.773070 0.000000 6 H 2.956079 2.198621 1.096606 1.778823 1.780903 7 C 2.544354 1.537082 2.536987 2.793275 3.487888 8 H 3.454916 2.169752 2.806489 2.615239 3.801799 9 H 2.968842 2.199027 2.789321 3.139025 3.798230 10 H 2.710040 2.172620 3.487384 3.798865 4.320734 11 O 1.922471 1.381365 2.454324 2.809190 2.666055 12 N 2.028613 2.953311 3.465483 4.501874 3.707076 13 N 2.681776 3.684648 3.851388 4.940383 3.783702 14 N 3.602373 4.593284 4.514103 5.589069 4.203271 15 H 1.083619 2.193865 2.782545 3.748139 2.512698 16 H 1.081331 2.191753 3.519764 4.338083 3.777894 6 7 8 9 10 6 H 0.000000 7 C 2.801598 0.000000 8 H 3.179010 1.097694 0.000000 9 H 2.606438 1.096533 1.778843 0.000000 10 H 3.799856 1.096499 1.773194 1.781279 0.000000 11 O 3.388630 2.455237 2.797118 3.391248 2.677324 12 N 3.177768 3.445566 4.492516 3.173490 3.651893 13 N 3.512530 4.459614 5.447598 4.204256 4.766769 14 N 4.160705 5.521916 6.459295 5.279863 5.887184 15 H 3.240489 3.522809 4.337589 3.924363 3.767935 16 H 3.905736 2.773380 3.732703 3.245588 2.491319 11 12 13 14 15 11 O 0.000000 12 N 3.887535 0.000000 13 N 4.508177 1.202014 0.000000 14 N 5.309743 2.373986 1.171972 0.000000 15 H 2.319501 2.371761 2.517679 3.133723 0.000000 16 H 2.330527 2.334220 3.151886 4.134188 1.845758 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103897 -0.350249 0.826416 2 6 0 -1.272331 0.105497 0.042318 3 6 0 -1.057022 1.403176 -0.752599 4 1 0 -2.025474 1.804267 -1.078283 5 1 0 -0.577299 2.157968 -0.118355 6 1 0 -0.433277 1.244791 -1.640517 7 6 0 -1.934419 -0.976121 -0.826221 8 1 0 -2.936733 -0.646550 -1.129011 9 1 0 -1.354289 -1.191805 -1.731381 10 1 0 -2.045239 -1.903567 -0.251876 11 8 0 -1.860974 0.285158 1.279003 12 7 0 1.472463 -0.924667 -0.313935 13 7 0 2.397363 -0.180349 -0.125818 14 7 0 3.299913 0.544371 0.057767 15 1 0 0.453732 0.408953 1.362041 16 1 0 -0.175793 -1.324626 1.289769 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7721473 1.0576459 1.0361326 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.8294895210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.103897 -0.350249 0.826416 2 C 2 1.9255 1.100 -1.272331 0.105497 0.042318 3 C 3 1.9255 1.100 -1.057022 1.403176 -0.752599 4 H 4 1.4430 1.100 -2.025474 1.804267 -1.078283 5 H 5 1.4430 1.100 -0.577299 2.157968 -0.118355 6 H 6 1.4430 1.100 -0.433277 1.244791 -1.640517 7 C 7 1.9255 1.100 -1.934419 -0.976121 -0.826221 8 H 8 1.4430 1.100 -2.936733 -0.646550 -1.129011 9 H 9 1.4430 1.100 -1.354289 -1.191805 -1.731381 10 H 10 1.4430 1.100 -2.045239 -1.903567 -0.251876 11 O 11 1.7500 1.100 -1.860974 0.285158 1.279003 12 N 12 1.8300 1.100 1.472463 -0.924667 -0.313935 13 N 13 1.8300 1.100 2.397363 -0.180349 -0.125818 14 N 14 1.8300 1.100 3.299913 0.544371 0.057767 15 H 15 1.4430 1.100 0.453732 0.408953 1.362041 16 H 16 1.4430 1.100 -0.175793 -1.324626 1.289769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999051 -0.043175 0.004471 0.003577 Ang= -4.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1018 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1402 603. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -396.712872991 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001277362 -0.003472240 0.001847769 2 6 0.002173037 0.003826135 0.000695930 3 6 -0.000793588 -0.000365273 -0.000330658 4 1 0.000039270 0.000037301 0.000125789 5 1 -0.000059758 0.000131765 0.000027684 6 1 0.000116615 0.000181540 0.000071977 7 6 0.000102429 -0.001184946 -0.000500432 8 1 0.000162387 -0.000017833 0.000078509 9 1 -0.000031836 0.000251613 0.000030495 10 1 0.000079022 0.000121737 0.000198825 11 8 -0.001242436 -0.001702326 -0.001197396 12 7 0.001286305 0.000894856 -0.001457715 13 7 -0.001359304 0.000793443 0.000930613 14 7 0.000515482 -0.000417177 -0.000256969 15 1 0.000143023 0.000610628 -0.000226274 16 1 0.000146716 0.000310777 -0.000038149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826135 RMS 0.001066588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154715 RMS 0.000460492 Search for a saddle point. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00037 0.00096 0.00279 0.01066 0.03021 Eigenvalues --- 0.04193 0.05049 0.05365 0.05375 0.05459 Eigenvalues --- 0.05717 0.05742 0.08453 0.09222 0.12416 Eigenvalues --- 0.13686 0.15956 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.17740 0.20107 0.22168 Eigenvalues --- 0.24098 0.24963 0.26142 0.28606 0.28726 Eigenvalues --- 0.33770 0.33782 0.33947 0.33961 0.34105 Eigenvalues --- 0.34149 0.34857 0.35627 0.35920 0.49100 Eigenvalues --- 1.02658 1.20012 Eigenvectors required to have negative eigenvalues: D11 D12 D10 D23 D24 1 -0.38262 -0.37657 -0.36807 0.24205 0.23715 D22 D15 D14 D13 D26 1 0.22468 -0.22008 -0.21416 -0.20243 0.15743 RFO step: Lambda0=8.266264689D-04 Lambda=-3.86672901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08313670 RMS(Int)= 0.03232034 Iteration 2 RMS(Cart)= 0.06828250 RMS(Int)= 0.00316607 Iteration 3 RMS(Cart)= 0.00477388 RMS(Int)= 0.00000684 Iteration 4 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000333 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79510 -0.00079 0.00000 0.00302 0.00302 2.79812 R2 3.83352 0.00154 0.00000 -0.00514 -0.00514 3.82838 R3 2.04774 -0.00017 0.00000 -0.00015 -0.00015 2.04759 R4 2.04342 -0.00008 0.00000 0.00059 0.00059 2.04401 R5 2.90442 -0.00070 0.00000 0.00348 0.00348 2.90790 R6 2.90466 -0.00082 0.00000 0.00432 0.00432 2.90899 R7 2.61040 0.00215 0.00000 -0.00193 -0.00193 2.60847 R8 2.07426 0.00012 0.00000 0.00012 0.00012 2.07438 R9 2.07191 -0.00014 0.00000 0.00019 0.00019 2.07210 R10 2.07228 0.00020 0.00000 -0.00029 -0.00029 2.07199 R11 2.07434 0.00005 0.00000 -0.00044 -0.00044 2.07390 R12 2.07215 0.00022 0.00000 0.00006 0.00006 2.07221 R13 2.07208 -0.00015 0.00000 0.00042 0.00042 2.07250 R14 2.27148 -0.00110 0.00000 0.00110 0.00110 2.27258 R15 2.21471 0.00066 0.00000 -0.00076 -0.00076 2.21395 A1 1.98570 0.00023 0.00000 0.01026 0.01026 1.99596 A2 2.04055 0.00022 0.00000 -0.00151 -0.00152 2.03903 A3 2.04012 0.00009 0.00000 -0.00206 -0.00206 2.03805 A4 1.64724 -0.00046 0.00000 -0.00124 -0.00124 1.64600 A5 1.60819 -0.00024 0.00000 -0.00371 -0.00370 1.60450 A6 2.04174 -0.00006 0.00000 0.00037 0.00036 2.04210 A7 2.00829 0.00027 0.00000 -0.00038 -0.00038 2.00791 A8 2.00755 0.00056 0.00000 0.00165 0.00166 2.00920 A9 1.47275 -0.00082 0.00000 0.00270 0.00270 1.47545 A10 1.94145 -0.00051 0.00000 -0.00149 -0.00150 1.93996 A11 1.99645 0.00048 0.00000 0.00060 0.00059 1.99704 A12 1.99747 0.00006 0.00000 -0.00215 -0.00215 1.99532 A13 1.91599 0.00004 0.00000 0.00008 0.00008 1.91607 A14 1.92128 -0.00000 0.00000 0.00003 0.00003 1.92131 A15 1.95683 0.00007 0.00000 -0.00039 -0.00039 1.95644 A16 1.88191 0.00001 0.00000 -0.00019 -0.00019 1.88172 A17 1.89060 -0.00009 0.00000 0.00076 0.00076 1.89136 A18 1.89542 -0.00003 0.00000 -0.00028 -0.00028 1.89513 A19 1.91549 -0.00021 0.00000 -0.00477 -0.00477 1.91072 A20 1.95731 0.00015 0.00000 0.00105 0.00104 1.95835 A21 1.92064 0.00028 0.00000 0.00589 0.00589 1.92653 A22 1.89067 -0.00004 0.00000 -0.00067 -0.00068 1.88999 A23 1.88194 -0.00001 0.00000 -0.00060 -0.00060 1.88135 A24 1.89598 -0.00018 0.00000 -0.00102 -0.00103 1.89495 A25 1.91198 -0.00047 0.00000 0.00096 0.00096 1.91294 A26 3.14266 -0.00054 0.00000 0.00364 0.00364 3.14629 A27 3.14140 -0.00039 0.00000 -0.00196 -0.00196 3.13944 D1 -1.15966 0.00006 0.00000 0.00908 0.00908 -1.15058 D2 1.13150 0.00015 0.00000 0.00814 0.00814 1.13963 D3 3.12804 -0.00011 0.00000 0.00719 0.00719 3.13523 D4 0.73391 -0.00023 0.00000 0.01353 0.01353 0.74744 D5 3.02506 -0.00014 0.00000 0.01259 0.01259 3.03765 D6 -1.26158 -0.00040 0.00000 0.01164 0.01165 -1.24994 D7 -3.00299 0.00016 0.00000 0.00836 0.00837 -2.99462 D8 -0.71184 0.00025 0.00000 0.00742 0.00742 -0.70441 D9 1.28470 -0.00001 0.00000 0.00648 0.00648 1.29119 D10 2.00798 -0.00013 0.00000 -0.35335 -0.35335 1.65463 D11 -0.12121 -0.00021 0.00000 -0.35466 -0.35466 -0.47587 D12 -2.16802 -0.00009 0.00000 -0.35454 -0.35455 -2.52257 D13 -2.88051 0.00038 0.00000 -0.05970 -0.05970 -2.94021 D14 -0.81153 0.00041 0.00000 -0.05986 -0.05986 -0.87139 D15 1.30045 0.00042 0.00000 -0.06046 -0.06046 1.23999 D16 1.08034 -0.00019 0.00000 -0.06026 -0.06026 1.02008 D17 -3.13386 -0.00016 0.00000 -0.06043 -0.06043 3.08890 D18 -1.02189 -0.00015 0.00000 -0.06103 -0.06103 -1.08291 D19 -1.21618 -0.00023 0.00000 -0.05631 -0.05631 -1.27249 D20 0.85280 -0.00020 0.00000 -0.05648 -0.05647 0.79632 D21 2.96477 -0.00019 0.00000 -0.05708 -0.05707 2.90770 D22 2.85120 -0.00029 0.00000 -0.01702 -0.01703 2.83417 D23 -1.32969 -0.00039 0.00000 -0.02045 -0.02045 -1.35015 D24 0.78288 -0.00032 0.00000 -0.01694 -0.01694 0.76594 D25 -1.10928 0.00014 0.00000 -0.01748 -0.01748 -1.12676 D26 0.99301 0.00004 0.00000 -0.02090 -0.02090 0.97211 D27 3.10558 0.00011 0.00000 -0.01740 -0.01739 3.08819 D28 1.18672 0.00039 0.00000 -0.02002 -0.02002 1.16670 D29 -2.99417 0.00029 0.00000 -0.02345 -0.02345 -3.01762 D30 -0.88160 0.00036 0.00000 -0.01994 -0.01994 -0.90153 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.841798 0.001800 NO RMS Displacement 0.147216 0.001200 NO Predicted change in Energy= 8.368303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105314 -0.050020 -0.030972 2 6 0 -0.005221 0.003578 1.445372 3 6 0 1.429725 0.029079 2.000494 4 1 0 1.411508 -0.138644 3.085168 5 1 0 2.023260 -0.773576 1.546845 6 1 0 1.929810 0.985494 1.807138 7 6 0 -0.881382 1.073677 2.121310 8 1 0 -0.987048 0.839565 3.188288 9 1 0 -0.452207 2.078662 2.030386 10 1 0 -1.884854 1.081024 1.678832 11 8 0 -0.576552 -1.252078 1.397890 12 7 0 0.582932 1.604636 -0.975786 13 7 0 1.728468 1.436504 -1.300935 14 7 0 2.843029 1.274173 -1.623399 15 1 0 0.571680 -0.723585 -0.542877 16 1 0 -1.091887 0.072352 -0.457181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480703 0.000000 3 C 2.547441 1.538792 0.000000 4 H 3.466833 2.171699 1.097716 0.000000 5 H 2.746610 2.174626 1.096510 1.773081 0.000000 6 H 2.931325 2.199859 1.096450 1.779237 1.780678 7 C 2.548978 1.539370 2.539093 2.766963 3.489884 8 H 3.454338 2.168090 2.812212 2.592411 3.789263 9 H 2.983424 2.201820 2.782688 3.082603 3.807494 10 H 2.714673 2.179085 3.492347 3.785680 4.327853 11 O 1.925786 1.380343 2.455532 2.835317 2.647673 12 N 2.025893 2.961641 3.472417 4.496321 3.754211 13 N 2.680544 3.549811 3.601323 4.671129 3.616795 14 N 3.603060 4.375420 4.084151 5.120147 3.862091 15 H 1.083539 2.194246 2.787738 3.769639 2.544902 16 H 1.081644 2.192095 3.521443 4.342780 3.799454 6 7 8 9 10 6 H 0.000000 7 C 2.830067 0.000000 8 H 3.230624 1.097460 0.000000 9 H 2.630373 1.096564 1.778244 0.000000 10 H 3.818016 1.096721 1.772799 1.780828 0.000000 11 O 3.384680 2.454668 2.783703 3.392542 2.689600 12 N 3.153106 3.466718 4.515494 3.214543 3.662121 13 N 3.147072 4.319111 5.280482 4.033040 4.696964 14 N 3.561726 5.285289 6.165283 4.985573 5.770174 15 H 3.207497 3.526957 4.335281 3.939875 3.771891 16 H 3.884793 2.774090 3.726802 3.259211 2.491739 11 12 13 14 15 11 O 0.000000 12 N 3.890958 0.000000 13 N 4.452555 1.202598 0.000000 14 N 5.215713 2.374162 1.171572 0.000000 15 H 2.316099 2.368153 2.564916 3.212101 0.000000 16 H 2.336872 2.328490 3.244570 4.276447 1.846161 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173561 -0.625206 0.781252 2 6 0 -1.223414 0.113799 0.043577 3 6 0 -0.841036 1.544327 -0.375060 4 1 0 -1.732920 2.079849 -0.725403 5 1 0 -0.436402 2.092593 0.484016 6 1 0 -0.094806 1.553431 -1.178341 7 6 0 -1.864087 -0.654783 -1.126244 8 1 0 -2.813354 -0.177669 -1.401329 9 1 0 -1.218817 -0.673535 -2.012656 10 1 0 -2.081719 -1.688258 -0.830673 11 8 0 -1.926536 0.034682 1.228779 12 7 0 1.483688 -1.034254 -0.309824 13 7 0 2.310203 -0.180774 -0.123577 14 7 0 3.119438 0.646425 0.059345 15 1 0 0.365121 -0.077206 1.545173 16 1 0 -0.355517 -1.675269 0.966220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6303104 1.1267082 1.0889915 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 358.0716346931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.173561 -0.625206 0.781252 2 C 2 1.9255 1.100 -1.223414 0.113799 0.043577 3 C 3 1.9255 1.100 -0.841036 1.544327 -0.375060 4 H 4 1.4430 1.100 -1.732920 2.079849 -0.725403 5 H 5 1.4430 1.100 -0.436402 2.092593 0.484016 6 H 6 1.4430 1.100 -0.094806 1.553431 -1.178341 7 C 7 1.9255 1.100 -1.864087 -0.654783 -1.126244 8 H 8 1.4430 1.100 -2.813354 -0.177669 -1.401329 9 H 9 1.4430 1.100 -1.218817 -0.673535 -2.012656 10 H 10 1.4430 1.100 -2.081719 -1.688258 -0.830673 11 O 11 1.7500 1.100 -1.926536 0.034682 1.228779 12 N 12 1.8300 1.100 1.483688 -1.034254 -0.309824 13 N 13 1.8300 1.100 2.310203 -0.180774 -0.123577 14 N 14 1.8300 1.100 3.119438 0.646425 0.059345 15 H 15 1.4430 1.100 0.365121 -0.077206 1.545173 16 H 16 1.4430 1.100 -0.355517 -1.675269 0.966220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.993209 -0.114996 0.014640 0.009855 Ang= -13.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1144 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1105 1021. Error on total polarization charges = 0.00704 SCF Done: E(RB3LYP) = -396.712841757 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000749685 -0.002585953 0.001983831 2 6 0.002083387 0.003703162 0.000531448 3 6 -0.001392515 -0.000575914 -0.000285665 4 1 0.000252255 -0.000057636 0.000103257 5 1 -0.000370562 0.000398726 -0.000218139 6 1 0.000077011 0.000413992 0.000458393 7 6 0.000946777 -0.001340553 -0.000898576 8 1 0.000153142 0.000036380 0.000200578 9 1 -0.000018804 0.000272112 -0.000205233 10 1 0.000343641 -0.000224560 -0.000048392 11 8 -0.001867126 -0.001644120 -0.000782834 12 7 0.001807577 0.000451902 -0.000930135 13 7 -0.002412138 0.000639670 0.000232986 14 7 0.000646298 -0.000268041 0.000087916 15 1 0.000116827 0.000694953 -0.000120456 16 1 0.000383916 0.000085881 -0.000108977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703162 RMS 0.001071715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295767 RMS 0.000566026 Search for a saddle point. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00017 0.00072 0.00302 0.01072 0.03014 Eigenvalues --- 0.04190 0.05046 0.05365 0.05375 0.05458 Eigenvalues --- 0.05717 0.05741 0.08448 0.09221 0.12416 Eigenvalues --- 0.13687 0.15955 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.17740 0.20104 0.22168 Eigenvalues --- 0.24097 0.24962 0.26142 0.28598 0.28726 Eigenvalues --- 0.33770 0.33782 0.33947 0.33961 0.34105 Eigenvalues --- 0.34149 0.34855 0.35626 0.35920 0.49090 Eigenvalues --- 1.02653 1.20012 Eigenvectors required to have negative eigenvalues: D11 D12 D10 D23 D24 1 -0.54493 -0.54066 -0.53349 0.12941 0.12621 D22 D26 D15 D27 R2 1 0.12024 0.08413 -0.08252 0.08093 -0.07978 RFO step: Lambda0=3.606819816D-04 Lambda=-5.77421600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08265435 RMS(Int)= 0.04577387 Iteration 2 RMS(Cart)= 0.08785788 RMS(Int)= 0.00702733 Iteration 3 RMS(Cart)= 0.01306643 RMS(Int)= 0.00012624 Iteration 4 RMS(Cart)= 0.00019674 RMS(Int)= 0.00005236 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79812 -0.00108 0.00000 -0.00681 -0.00681 2.79131 R2 3.82838 0.00098 0.00000 0.04203 0.04203 3.87042 R3 2.04759 -0.00031 0.00000 -0.00235 -0.00235 2.04524 R4 2.04401 -0.00029 0.00000 -0.00141 -0.00141 2.04261 R5 2.90790 -0.00130 0.00000 -0.00983 -0.00983 2.89806 R6 2.90899 -0.00211 0.00000 -0.01551 -0.01551 2.89348 R7 2.60847 0.00230 0.00000 0.01406 0.01406 2.62253 R8 2.07438 0.00010 0.00000 0.00090 0.00090 2.07528 R9 2.07210 -0.00040 0.00000 -0.00264 -0.00264 2.06946 R10 2.07199 0.00032 0.00000 0.00227 0.00227 2.07427 R11 2.07390 0.00018 0.00000 0.00070 0.00070 2.07460 R12 2.07221 0.00026 0.00000 0.00223 0.00223 2.07444 R13 2.07250 -0.00030 0.00000 -0.00201 -0.00201 2.07049 R14 2.27258 -0.00184 0.00000 -0.00433 -0.00433 2.26825 R15 2.21395 0.00062 0.00000 0.00122 0.00122 2.21517 A1 1.99596 0.00034 0.00000 0.00652 0.00655 2.00251 A2 2.03903 0.00017 0.00000 0.00589 0.00582 2.04485 A3 2.03805 0.00014 0.00000 0.00528 0.00521 2.04326 A4 1.64600 -0.00031 0.00000 -0.01569 -0.01567 1.63032 A5 1.60450 -0.00045 0.00000 -0.01673 -0.01671 1.58778 A6 2.04210 -0.00010 0.00000 0.00387 0.00366 2.04576 A7 2.00791 0.00046 0.00000 0.01135 0.01122 2.01913 A8 2.00920 0.00016 0.00000 0.00928 0.00912 2.01832 A9 1.47545 -0.00065 0.00000 -0.03051 -0.03046 1.44499 A10 1.93996 -0.00047 0.00000 0.00261 0.00242 1.94238 A11 1.99704 0.00056 0.00000 0.01014 0.01023 2.00727 A12 1.99532 -0.00002 0.00000 -0.00900 -0.00895 1.98637 A13 1.91607 0.00040 0.00000 0.00543 0.00543 1.92150 A14 1.92131 -0.00049 0.00000 -0.00332 -0.00332 1.91799 A15 1.95644 0.00018 0.00000 0.00111 0.00111 1.95754 A16 1.88172 0.00009 0.00000 0.00384 0.00384 1.88556 A17 1.89136 -0.00034 0.00000 -0.00863 -0.00863 1.88273 A18 1.89513 0.00015 0.00000 0.00159 0.00159 1.89673 A19 1.91072 0.00003 0.00000 -0.00433 -0.00433 1.90639 A20 1.95835 0.00009 0.00000 0.00182 0.00181 1.96016 A21 1.92653 -0.00043 0.00000 0.00330 0.00330 1.92983 A22 1.88999 0.00001 0.00000 -0.00375 -0.00375 1.88624 A23 1.88135 0.00022 0.00000 0.00466 0.00467 1.88601 A24 1.89495 0.00010 0.00000 -0.00166 -0.00167 1.89329 A25 1.91294 -0.00013 0.00000 -0.00315 -0.00315 1.90979 A26 3.14629 -0.00068 0.00000 -0.00607 -0.00607 3.14023 A27 3.13944 0.00005 0.00000 -0.00336 -0.00336 3.13608 D1 -1.15058 -0.00013 0.00000 -0.02842 -0.02847 -1.17905 D2 1.13963 -0.00019 0.00000 -0.00318 -0.00312 1.13651 D3 3.13523 -0.00050 0.00000 -0.02655 -0.02656 3.10867 D4 0.74744 -0.00018 0.00000 -0.04043 -0.04051 0.70693 D5 3.03765 -0.00024 0.00000 -0.01519 -0.01515 3.02250 D6 -1.24994 -0.00055 0.00000 -0.03856 -0.03859 -1.28853 D7 -2.99462 0.00014 0.00000 -0.01454 -0.01457 -3.00920 D8 -0.70441 0.00008 0.00000 0.01070 0.01078 -0.69363 D9 1.29119 -0.00023 0.00000 -0.01267 -0.01266 1.27853 D10 1.65463 0.00001 0.00000 -0.41904 -0.41904 1.23559 D11 -0.47587 -0.00013 0.00000 -0.41917 -0.41907 -0.89494 D12 -2.52257 0.00004 0.00000 -0.42015 -0.42026 -2.94283 D13 -2.94021 0.00032 0.00000 0.09942 0.09944 -2.84077 D14 -0.87139 0.00038 0.00000 0.10543 0.10545 -0.76594 D15 1.23999 0.00036 0.00000 0.10589 0.10591 1.34590 D16 1.02008 0.00010 0.00000 0.07222 0.07222 1.09230 D17 3.08890 0.00016 0.00000 0.07822 0.07822 -3.11607 D18 -1.08291 0.00014 0.00000 0.07869 0.07869 -1.00423 D19 -1.27249 0.00005 0.00000 0.07334 0.07332 -1.19917 D20 0.79632 0.00011 0.00000 0.07935 0.07933 0.87565 D21 2.90770 0.00009 0.00000 0.07981 0.07980 2.98749 D22 2.83417 -0.00029 0.00000 -0.08802 -0.08802 2.74615 D23 -1.35015 -0.00020 0.00000 -0.09451 -0.09450 -1.44464 D24 0.76594 -0.00031 0.00000 -0.09307 -0.09306 0.67288 D25 -1.12676 0.00007 0.00000 -0.05976 -0.05975 -1.18652 D26 0.97211 0.00017 0.00000 -0.06624 -0.06623 0.90587 D27 3.08819 0.00005 0.00000 -0.06481 -0.06480 3.02340 D28 1.16670 0.00042 0.00000 -0.05104 -0.05106 1.11563 D29 -3.01762 0.00052 0.00000 -0.05753 -0.05754 -3.07516 D30 -0.90153 0.00040 0.00000 -0.05609 -0.05611 -0.95764 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.972777 0.001800 NO RMS Displacement 0.170659 0.001200 NO Predicted change in Energy=-2.045795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173465 -0.148524 -0.036082 2 6 0 0.003566 0.006626 1.422141 3 6 0 1.454702 0.018459 1.918077 4 1 0 1.485449 -0.171109 2.999346 5 1 0 2.025516 -0.771690 1.418969 6 1 0 1.948466 0.980691 1.730592 7 6 0 -0.815823 1.123884 2.073905 8 1 0 -0.935674 0.907509 3.143506 9 1 0 -0.333558 2.105240 1.976915 10 1 0 -1.813682 1.181473 1.625101 11 8 0 -0.616920 -1.234332 1.453119 12 7 0 0.478907 1.439922 -1.152373 13 7 0 1.678355 1.478623 -1.128684 14 7 0 2.849964 1.510550 -1.108628 15 1 0 0.475623 -0.852564 -0.540434 16 1 0 -1.175480 -0.033916 -0.424897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477100 0.000000 3 C 2.549029 1.533587 0.000000 4 H 3.459239 2.171439 1.098192 0.000000 5 H 2.709433 2.166580 1.095113 1.774814 0.000000 6 H 2.983094 2.196948 1.097654 1.775040 1.781540 7 C 2.546309 1.531162 2.530125 2.798089 3.477837 8 H 3.435979 2.157976 2.829485 2.654437 3.816069 9 H 3.026093 2.196726 2.748816 3.088028 3.762082 10 H 2.686770 2.173441 3.481490 3.821295 4.312399 11 O 1.895614 1.387783 2.465216 2.818017 2.682848 12 N 2.048135 2.984696 3.521420 4.565668 3.727604 13 N 2.696409 3.387979 3.385979 4.449659 3.416865 14 N 3.611649 4.094943 3.651579 4.643849 3.503867 15 H 1.082293 2.193797 2.785956 3.743551 2.499593 16 H 1.080900 2.191652 3.522801 4.338756 3.767031 6 7 8 9 10 6 H 0.000000 7 C 2.789205 0.000000 8 H 3.212467 1.097829 0.000000 9 H 2.555957 1.097746 1.777087 0.000000 10 H 3.768979 1.095657 1.775249 1.779856 0.000000 11 O 3.400665 2.446655 2.747089 3.392256 2.701469 12 N 3.268330 3.490713 4.554019 3.300787 3.610697 13 N 2.914851 4.074720 5.040925 3.753024 4.457124 14 N 3.025660 4.869910 5.724976 4.473147 5.415825 15 H 3.269196 3.522633 4.319841 3.967420 3.750702 16 H 3.928688 2.777384 3.698282 3.324684 2.467178 11 12 13 14 15 11 O 0.000000 12 N 3.891153 0.000000 13 N 4.392507 1.200305 0.000000 14 N 5.110403 2.372512 1.172216 0.000000 15 H 2.305136 2.372757 2.688314 3.397741 0.000000 16 H 2.297811 2.332042 3.305671 4.365439 1.846530 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274639 -0.881767 0.657265 2 6 0 -1.160864 0.122148 0.033901 3 6 0 -0.678626 1.575732 0.114092 4 1 0 -1.512480 2.261520 -0.086928 5 1 0 -0.300081 1.787811 1.119576 6 1 0 0.115735 1.789094 -0.612758 7 6 0 -1.664368 -0.219845 -1.371084 8 1 0 -2.586873 0.340748 -1.570957 9 1 0 -0.934224 0.037215 -2.149451 10 1 0 -1.892812 -1.288614 -1.448613 11 8 0 -2.024360 -0.266326 1.048496 12 7 0 1.523282 -1.142726 -0.288377 13 7 0 2.210900 -0.174716 -0.112671 14 7 0 2.882481 0.769395 0.065435 15 1 0 0.186297 -0.616499 1.599884 16 1 0 -0.526345 -1.921941 0.505518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4664977 1.2244294 1.1541378 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.2760667686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.274639 -0.881767 0.657265 2 C 2 1.9255 1.100 -1.160864 0.122148 0.033901 3 C 3 1.9255 1.100 -0.678626 1.575732 0.114092 4 H 4 1.4430 1.100 -1.512480 2.261520 -0.086928 5 H 5 1.4430 1.100 -0.300081 1.787811 1.119576 6 H 6 1.4430 1.100 0.115735 1.789094 -0.612758 7 C 7 1.9255 1.100 -1.664368 -0.219845 -1.371084 8 H 8 1.4430 1.100 -2.586873 0.340748 -1.570957 9 H 9 1.4430 1.100 -0.934224 0.037215 -2.149451 10 H 10 1.4430 1.100 -1.892812 -1.288614 -1.448613 11 O 11 1.7500 1.100 -2.024360 -0.266326 1.048496 12 N 12 1.8300 1.100 1.523282 -1.142726 -0.288377 13 N 13 1.8300 1.100 2.210900 -0.174716 -0.112671 14 N 14 1.8300 1.100 2.882481 0.769395 0.065435 15 H 15 1.4430 1.100 0.186297 -0.616499 1.599884 16 H 16 1.4430 1.100 -0.526345 -1.921941 0.505518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.991114 -0.131221 0.021005 0.005716 Ang= -15.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1355 312. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1264 1245. Error on total polarization charges = 0.00676 SCF Done: E(RB3LYP) = -396.713002901 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003159637 -0.006472108 0.004038045 2 6 -0.001168664 0.001868604 0.000399851 3 6 0.000386687 -0.000441437 0.000679340 4 1 -0.000779500 -0.000575933 -0.000120396 5 1 0.000929316 -0.000109680 0.000311658 6 1 -0.000071168 -0.001182475 -0.000619950 7 6 0.000077802 0.001711395 0.000804378 8 1 -0.000066148 0.000189713 -0.000036540 9 1 -0.000556496 -0.000217295 -0.000412851 10 1 -0.000414207 -0.000290900 0.000412755 11 8 0.002266383 0.000310252 -0.001391950 12 7 0.001610015 0.002693542 -0.001738459 13 7 -0.002158233 -0.000596080 -0.000806866 14 7 0.001846307 0.000820726 -0.000123108 15 1 0.000397771 0.000929384 -0.000605624 16 1 0.000859771 0.001362292 -0.000790282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472108 RMS 0.001559263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109792 RMS 0.000968651 Search for a saddle point. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00015 0.00060 0.00306 0.01073 0.03025 Eigenvalues --- 0.04191 0.05045 0.05367 0.05375 0.05458 Eigenvalues --- 0.05717 0.05743 0.08476 0.09235 0.12415 Eigenvalues --- 0.13687 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16005 0.16014 0.17727 0.20094 0.22166 Eigenvalues --- 0.24102 0.24974 0.26143 0.28607 0.28726 Eigenvalues --- 0.33770 0.33782 0.33947 0.33962 0.34105 Eigenvalues --- 0.34149 0.34856 0.35626 0.35920 0.49094 Eigenvalues --- 1.02653 1.20014 Eigenvectors required to have negative eigenvalues: D11 D12 D10 D1 A5 1 -0.57814 -0.57802 -0.56724 -0.03108 -0.02826 D26 D27 D25 R2 A1 1 0.02695 0.02687 0.02304 0.02265 0.02193 RFO step: Lambda0=7.165907631D-05 Lambda=-8.40942734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11950052 RMS(Int)= 0.02614320 Iteration 2 RMS(Cart)= 0.05421387 RMS(Int)= 0.00201699 Iteration 3 RMS(Cart)= 0.00305852 RMS(Int)= 0.00025710 Iteration 4 RMS(Cart)= 0.00000828 RMS(Int)= 0.00025708 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79131 0.00022 0.00000 -0.01212 -0.01212 2.77920 R2 3.87042 0.00411 0.00000 0.11203 0.11203 3.98245 R3 2.04524 -0.00009 0.00000 -0.00133 -0.00133 2.04391 R4 2.04261 -0.00036 0.00000 -0.00170 -0.00170 2.04090 R5 2.89806 0.00048 0.00000 -0.01222 -0.01222 2.88584 R6 2.89348 0.00188 0.00000 -0.01040 -0.01040 2.88308 R7 2.62253 -0.00132 0.00000 0.01896 0.01896 2.64149 R8 2.07528 -0.00004 0.00000 0.00083 0.00083 2.07611 R9 2.06946 0.00043 0.00000 -0.00044 -0.00044 2.06902 R10 2.07427 -0.00098 0.00000 0.00059 0.00059 2.07486 R11 2.07460 -0.00007 0.00000 0.00046 0.00046 2.07506 R12 2.07444 -0.00039 0.00000 0.00150 0.00150 2.07594 R13 2.07049 0.00019 0.00000 -0.00163 -0.00163 2.06886 R14 2.26825 -0.00029 0.00000 -0.00565 -0.00565 2.26260 R15 2.21517 0.00188 0.00000 0.00428 0.00428 2.21945 A1 2.00251 0.00164 0.00000 -0.01715 -0.01701 1.98550 A2 2.04485 0.00042 0.00000 0.01318 0.01241 2.05726 A3 2.04326 0.00035 0.00000 0.01425 0.01364 2.05690 A4 1.63032 -0.00107 0.00000 -0.02976 -0.02966 1.60066 A5 1.58778 -0.00176 0.00000 -0.01509 -0.01489 1.57289 A6 2.04576 -0.00017 0.00000 0.00781 0.00698 2.05274 A7 2.01913 0.00091 0.00000 0.01859 0.01770 2.03683 A8 2.01832 -0.00055 0.00000 0.02052 0.01967 2.03799 A9 1.44499 -0.00068 0.00000 -0.05949 -0.05920 1.38579 A10 1.94238 0.00027 0.00000 0.01354 0.01265 1.95503 A11 2.00727 -0.00129 0.00000 -0.00757 -0.00728 1.99999 A12 1.98637 0.00109 0.00000 -0.00232 -0.00194 1.98443 A13 1.92150 -0.00138 0.00000 -0.00649 -0.00649 1.91502 A14 1.91799 0.00128 0.00000 0.01049 0.01048 1.92848 A15 1.95754 0.00023 0.00000 0.00157 0.00155 1.95910 A16 1.88556 -0.00019 0.00000 0.00103 0.00104 1.88661 A17 1.88273 0.00082 0.00000 -0.00389 -0.00390 1.87883 A18 1.89673 -0.00079 0.00000 -0.00295 -0.00298 1.89374 A19 1.90639 0.00024 0.00000 0.00001 0.00000 1.90639 A20 1.96016 0.00016 0.00000 0.00158 0.00157 1.96174 A21 1.92983 0.00005 0.00000 0.00702 0.00701 1.93683 A22 1.88624 -0.00002 0.00000 -0.00846 -0.00846 1.87778 A23 1.88601 -0.00033 0.00000 0.00103 0.00102 1.88703 A24 1.89329 -0.00013 0.00000 -0.00155 -0.00156 1.89172 A25 1.90979 0.00309 0.00000 -0.00329 -0.00329 1.90650 A26 3.14023 0.00134 0.00000 -0.01132 -0.01132 3.12891 A27 3.13608 0.00101 0.00000 -0.00263 -0.00263 3.13345 D1 -1.17905 -0.00122 0.00000 -0.02148 -0.02165 -1.20070 D2 1.13651 -0.00041 0.00000 0.04253 0.04271 1.17922 D3 3.10867 0.00045 0.00000 0.01349 0.01346 3.12214 D4 0.70693 -0.00121 0.00000 -0.06339 -0.06372 0.64321 D5 3.02250 -0.00040 0.00000 0.00061 0.00064 3.02314 D6 -1.28853 0.00046 0.00000 -0.02843 -0.02860 -1.31713 D7 -3.00920 -0.00025 0.00000 0.00027 0.00027 -3.00893 D8 -0.69363 0.00056 0.00000 0.06427 0.06462 -0.62901 D9 1.27853 0.00142 0.00000 0.03523 0.03538 1.31391 D10 1.23559 0.00040 0.00000 0.31688 0.31701 1.55260 D11 -0.89494 -0.00004 0.00000 0.32508 0.32499 -0.56995 D12 -2.94283 0.00032 0.00000 0.31987 0.31983 -2.62300 D13 -2.84077 0.00056 0.00000 0.09935 0.09941 -2.74136 D14 -0.76594 0.00026 0.00000 0.10310 0.10314 -0.66281 D15 1.34590 0.00030 0.00000 0.10766 0.10772 1.45361 D16 1.09230 0.00017 0.00000 0.03499 0.03494 1.12723 D17 -3.11607 -0.00012 0.00000 0.03874 0.03867 -3.07740 D18 -1.00423 -0.00008 0.00000 0.04331 0.04325 -0.96098 D19 -1.19917 -0.00047 0.00000 0.03233 0.03235 -1.16682 D20 0.87565 -0.00077 0.00000 0.03608 0.03608 0.91173 D21 2.98749 -0.00073 0.00000 0.04064 0.04066 3.02815 D22 2.74615 -0.00043 0.00000 -0.14653 -0.14662 2.59953 D23 -1.44464 -0.00019 0.00000 -0.15613 -0.15622 -1.60087 D24 0.67288 -0.00021 0.00000 -0.15205 -0.15214 0.52074 D25 -1.18652 0.00066 0.00000 -0.08315 -0.08307 -1.26958 D26 0.90587 0.00090 0.00000 -0.09274 -0.09267 0.81320 D27 3.02340 0.00088 0.00000 -0.08866 -0.08859 2.93481 D28 1.11563 0.00009 0.00000 -0.08334 -0.08332 1.03231 D29 -3.07516 0.00033 0.00000 -0.09293 -0.09292 3.11510 D30 -0.95764 0.00031 0.00000 -0.08885 -0.08884 -1.04648 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.888744 0.001800 NO RMS Displacement 0.167493 0.001200 NO Predicted change in Energy=-4.450743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131610 -0.109371 -0.003485 2 6 0 0.013938 0.041500 1.452185 3 6 0 1.438560 0.049788 2.002174 4 1 0 1.428773 -0.241831 3.061348 5 1 0 2.063630 -0.665848 1.458195 6 1 0 1.904625 1.041606 1.934266 7 6 0 -0.865152 1.091000 2.125531 8 1 0 -1.097699 0.765767 3.148230 9 1 0 -0.371387 2.070017 2.192715 10 1 0 -1.809043 1.216611 1.585285 11 8 0 -0.575333 -1.224120 1.382495 12 7 0 0.541696 1.558592 -1.101565 13 7 0 1.706315 1.426029 -1.345820 14 7 0 2.848071 1.279532 -1.578931 15 1 0 0.558901 -0.765899 -0.515349 16 1 0 -1.118339 0.007466 -0.426701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470687 0.000000 3 C 2.552143 1.527123 0.000000 4 H 3.441735 2.161351 1.098629 0.000000 5 H 2.695413 2.168321 1.094879 1.775650 0.000000 6 H 3.037414 2.192558 1.097967 1.773121 1.779698 7 C 2.551800 1.525662 2.531092 2.813234 3.479887 8 H 3.410645 2.153338 2.873792 2.721371 3.860018 9 H 3.103307 2.193567 2.719106 3.056098 3.735476 10 H 2.663870 2.172985 3.475946 3.845682 4.307831 11 O 1.833165 1.397817 2.462236 2.792826 2.698430 12 N 2.107421 3.016908 3.565677 4.621501 3.717094 13 N 2.745412 3.551041 3.629711 4.720372 3.516550 14 N 3.645488 4.330439 4.040211 5.085385 3.691068 15 H 1.081591 2.195466 2.788740 3.718076 2.483767 16 H 1.079999 2.193952 3.526891 4.326247 3.759138 6 7 8 9 10 6 H 0.000000 7 C 2.776813 0.000000 8 H 3.250191 1.098075 0.000000 9 H 2.510907 1.098540 1.772458 0.000000 10 H 3.734133 1.094794 1.775407 1.778799 0.000000 11 O 3.404138 2.448648 2.711150 3.398438 2.742323 12 N 3.367658 3.551339 4.623521 3.456523 3.586376 13 N 3.308486 4.333009 5.338064 4.153648 4.581810 14 N 3.645443 5.248486 6.178924 5.021463 5.630714 15 H 3.328463 3.528491 4.302573 4.030070 3.734993 16 H 3.972647 2.784248 3.654528 3.416634 2.446874 11 12 13 14 15 11 O 0.000000 12 N 3.893815 0.000000 13 N 4.435415 1.197318 0.000000 14 N 5.172815 2.371733 1.174483 0.000000 15 H 2.257934 2.397332 2.609748 3.248891 0.000000 16 H 2.254961 2.370053 3.291773 4.321828 1.849078 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222574 -0.705265 0.738047 2 6 0 -1.211890 0.117468 0.025807 3 6 0 -0.851242 1.584502 -0.197460 4 1 0 -1.766968 2.172810 -0.346882 5 1 0 -0.326810 1.987397 0.675126 6 1 0 -0.216295 1.726547 -1.081879 7 6 0 -1.864755 -0.504631 -1.204804 8 1 0 -2.885606 -0.113801 -1.309129 9 1 0 -1.322690 -0.268590 -2.130676 10 1 0 -1.925271 -1.593463 -1.108065 11 8 0 -1.898960 -0.138003 1.216000 12 7 0 1.540924 -1.054558 -0.361630 13 7 0 2.323086 -0.174882 -0.142629 14 7 0 3.079556 0.694287 0.084768 15 1 0 0.332542 -0.244177 1.543704 16 1 0 -0.399412 -1.769073 0.796694 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5535644 1.1297969 1.0867567 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.6889023338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.222574 -0.705265 0.738047 2 C 2 1.9255 1.100 -1.211890 0.117468 0.025807 3 C 3 1.9255 1.100 -0.851242 1.584502 -0.197460 4 H 4 1.4430 1.100 -1.766968 2.172810 -0.346882 5 H 5 1.4430 1.100 -0.326810 1.987397 0.675126 6 H 6 1.4430 1.100 -0.216295 1.726547 -1.081879 7 C 7 1.9255 1.100 -1.864755 -0.504631 -1.204804 8 H 8 1.4430 1.100 -2.885606 -0.113801 -1.309129 9 H 9 1.4430 1.100 -1.322690 -0.268590 -2.130676 10 H 10 1.4430 1.100 -1.925271 -1.593463 -1.108065 11 O 11 1.7500 1.100 -1.898960 -0.138003 1.216000 12 N 12 1.8300 1.100 1.540924 -1.054558 -0.361630 13 N 13 1.8300 1.100 2.323086 -0.174882 -0.142629 14 N 14 1.8300 1.100 3.079556 0.694287 0.084768 15 H 15 1.4430 1.100 0.332542 -0.244177 1.543704 16 H 16 1.4430 1.100 -0.399412 -1.769073 0.796694 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996892 0.075217 -0.021203 -0.009957 Ang= 9.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1393 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1380 304. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.713896349 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006816442 -0.016682574 0.008574612 2 6 -0.000621358 0.000295328 0.000784799 3 6 0.002120057 -0.000116128 0.001611404 4 1 -0.000216050 -0.000224915 -0.000504384 5 1 0.000382605 -0.000508222 0.000346081 6 1 -0.000543491 -0.000710862 -0.000900510 7 6 -0.000504085 0.003555049 0.002520332 8 1 0.000174293 -0.000032526 -0.000306701 9 1 -0.000752895 -0.000605833 -0.001424400 10 1 -0.000907987 -0.000534013 0.000478042 11 8 0.002583021 0.003611934 -0.004206220 12 7 0.002217969 0.006550202 -0.004401651 13 7 -0.003304166 -0.000529614 0.001269575 14 7 0.003391688 -0.000010413 -0.001001202 15 1 0.001535589 0.002507547 -0.001364930 16 1 0.001261251 0.003435039 -0.001474846 ------------------------------------------------------------------- Cartesian Forces: Max 0.016682574 RMS 0.003501929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007678979 RMS 0.001499211 Search for a saddle point. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00287 0.00083 0.00306 0.01083 0.02990 Eigenvalues --- 0.04212 0.05049 0.05363 0.05375 0.05453 Eigenvalues --- 0.05717 0.05739 0.08392 0.09226 0.12398 Eigenvalues --- 0.13684 0.15953 0.15996 0.15997 0.15999 Eigenvalues --- 0.16004 0.16010 0.17618 0.20040 0.22142 Eigenvalues --- 0.24098 0.24974 0.26141 0.28588 0.28726 Eigenvalues --- 0.33770 0.33781 0.33947 0.33960 0.34105 Eigenvalues --- 0.34149 0.34855 0.35626 0.35920 0.49073 Eigenvalues --- 1.02653 1.19998 Eigenvectors required to have negative eigenvalues: D23 D24 D11 D22 D12 1 0.30683 0.29945 -0.29897 0.28897 -0.27744 D10 R2 D15 D14 D26 1 -0.27222 -0.26389 -0.20333 -0.19720 0.18785 RFO step: Lambda0=2.234406330D-03 Lambda=-1.74289833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12533007 RMS(Int)= 0.01250896 Iteration 2 RMS(Cart)= 0.02294167 RMS(Int)= 0.00037966 Iteration 3 RMS(Cart)= 0.00052264 RMS(Int)= 0.00019548 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00019548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77920 -0.00094 0.00000 0.01471 0.01471 2.79391 R2 3.98245 0.00768 0.00000 -0.08633 -0.08633 3.89612 R3 2.04391 0.00010 0.00000 0.00169 0.00169 2.04561 R4 2.04090 -0.00020 0.00000 0.00117 0.00117 2.04207 R5 2.88584 0.00182 0.00000 0.01650 0.01650 2.90234 R6 2.88308 0.00333 0.00000 0.01973 0.01973 2.90281 R7 2.64149 -0.00415 0.00000 -0.02576 -0.02576 2.61573 R8 2.07611 -0.00043 0.00000 -0.00134 -0.00134 2.07477 R9 2.06902 0.00038 0.00000 0.00205 0.00205 2.07107 R10 2.07486 -0.00082 0.00000 -0.00368 -0.00368 2.07118 R11 2.07506 -0.00030 0.00000 -0.00090 -0.00090 2.07416 R12 2.07594 -0.00098 0.00000 -0.00326 -0.00326 2.07268 R13 2.06886 0.00048 0.00000 0.00267 0.00267 2.07153 R14 2.26260 0.00008 0.00000 0.00655 0.00655 2.26916 R15 2.21945 0.00349 0.00000 -0.00334 -0.00334 2.21611 A1 1.98550 -0.00089 0.00000 0.01950 0.01956 2.00506 A2 2.05726 0.00099 0.00000 -0.00763 -0.00827 2.04899 A3 2.05690 0.00119 0.00000 -0.01229 -0.01264 2.04426 A4 1.60066 -0.00124 0.00000 0.02818 0.02814 1.62880 A5 1.57289 -0.00162 0.00000 0.00271 0.00289 1.57578 A6 2.05274 -0.00038 0.00000 -0.00572 -0.00623 2.04651 A7 2.03683 0.00035 0.00000 -0.01362 -0.01426 2.02258 A8 2.03799 0.00061 0.00000 -0.02024 -0.02080 2.01719 A9 1.38579 -0.00221 0.00000 0.05738 0.05764 1.44343 A10 1.95503 -0.00037 0.00000 -0.00715 -0.00786 1.94717 A11 1.99999 0.00010 0.00000 -0.00844 -0.00830 1.99169 A12 1.98443 0.00123 0.00000 0.00928 0.00965 1.99408 A13 1.91502 -0.00028 0.00000 -0.00115 -0.00116 1.91385 A14 1.92848 0.00062 0.00000 -0.00407 -0.00409 1.92439 A15 1.95910 -0.00078 0.00000 -0.00022 -0.00022 1.95888 A16 1.88661 -0.00030 0.00000 -0.00419 -0.00421 1.88240 A17 1.87883 0.00075 0.00000 0.01069 0.01068 1.88951 A18 1.89374 0.00002 0.00000 -0.00085 -0.00086 1.89288 A19 1.90639 -0.00020 0.00000 0.00269 0.00267 1.90907 A20 1.96174 -0.00027 0.00000 -0.00101 -0.00103 1.96071 A21 1.93683 0.00024 0.00000 -0.00867 -0.00869 1.92814 A22 1.87778 0.00061 0.00000 0.01047 0.01045 1.88823 A23 1.88703 -0.00030 0.00000 -0.00437 -0.00438 1.88265 A24 1.89172 -0.00007 0.00000 0.00130 0.00128 1.89301 A25 1.90650 -0.00009 0.00000 0.01466 0.01466 1.92116 A26 3.12891 0.00113 0.00000 0.01789 0.01789 3.14680 A27 3.13345 0.00041 0.00000 0.00747 0.00747 3.14091 D1 -1.20070 -0.00053 0.00000 0.00335 0.00321 -1.19749 D2 1.17922 0.00005 0.00000 -0.05129 -0.05108 1.12814 D3 3.12214 0.00039 0.00000 -0.01394 -0.01408 3.10806 D4 0.64321 -0.00212 0.00000 0.04800 0.04778 0.69099 D5 3.02314 -0.00154 0.00000 -0.00664 -0.00651 3.01662 D6 -1.31713 -0.00120 0.00000 0.03071 0.03049 -1.28664 D7 -3.00893 0.00142 0.00000 -0.00564 -0.00563 -3.01456 D8 -0.62901 0.00200 0.00000 -0.06028 -0.05992 -0.68893 D9 1.31391 0.00234 0.00000 -0.02293 -0.02292 1.29100 D10 1.55260 -0.00000 0.00000 -0.23801 -0.23780 1.31480 D11 -0.56995 -0.00020 0.00000 -0.25040 -0.25061 -0.82057 D12 -2.62300 0.00026 0.00000 -0.24528 -0.24527 -2.86827 D13 -2.74136 0.00108 0.00000 -0.10427 -0.10424 -2.84561 D14 -0.66281 0.00091 0.00000 -0.11268 -0.11265 -0.77546 D15 1.45361 0.00083 0.00000 -0.11680 -0.11677 1.33684 D16 1.12723 0.00013 0.00000 -0.04679 -0.04676 1.08047 D17 -3.07740 -0.00004 0.00000 -0.05521 -0.05517 -3.13257 D18 -0.96098 -0.00012 0.00000 -0.05932 -0.05929 -1.02027 D19 -1.16682 -0.00139 0.00000 -0.04536 -0.04542 -1.21224 D20 0.91173 -0.00155 0.00000 -0.05377 -0.05382 0.85791 D21 3.02815 -0.00164 0.00000 -0.05789 -0.05794 2.97021 D22 2.59953 -0.00061 0.00000 0.18436 0.18430 2.78383 D23 -1.60087 -0.00016 0.00000 0.19863 0.19857 -1.40230 D24 0.52074 -0.00026 0.00000 0.19337 0.19331 0.71405 D25 -1.26958 0.00022 0.00000 0.12982 0.12992 -1.13966 D26 0.81320 0.00067 0.00000 0.14409 0.14419 0.95740 D27 2.93481 0.00057 0.00000 0.13882 0.13893 3.07374 D28 1.03231 0.00116 0.00000 0.11955 0.11951 1.15182 D29 3.11510 0.00161 0.00000 0.13383 0.13378 -3.03430 D30 -1.04648 0.00151 0.00000 0.12856 0.12852 -0.91796 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.642462 0.001800 NO RMS Displacement 0.142560 0.001200 NO Predicted change in Energy= 7.006709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159469 -0.137546 -0.031314 2 6 0 0.002469 0.007506 1.431088 3 6 0 1.448344 0.005508 1.949053 4 1 0 1.453099 -0.186265 3.030085 5 1 0 2.024131 -0.790932 1.463983 6 1 0 1.955307 0.960095 1.767366 7 6 0 -0.829279 1.122283 2.083070 8 1 0 -0.929202 0.921273 3.157468 9 1 0 -0.370032 2.110814 1.960982 10 1 0 -1.836441 1.151708 1.651301 11 8 0 -0.604591 -1.236393 1.443931 12 7 0 0.489561 1.474925 -1.140119 13 7 0 1.689356 1.486403 -1.187516 14 7 0 2.860854 1.500980 -1.238955 15 1 0 0.498174 -0.831539 -0.538916 16 1 0 -1.156335 -0.017979 -0.430936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478473 0.000000 3 C 2.554873 1.535854 0.000000 4 H 3.460478 2.167641 1.097920 0.000000 5 H 2.725974 2.173868 1.095965 1.773239 0.000000 6 H 2.985354 2.198655 1.096019 1.777867 1.778447 7 C 2.550771 1.536103 2.540219 2.796137 3.490789 8 H 3.447015 2.164109 2.819862 2.630252 3.810737 9 H 3.011429 2.200784 2.781896 3.121435 3.794621 10 H 2.702888 2.176989 3.491739 3.809500 4.325847 11 O 1.892603 1.384186 2.451940 2.802274 2.666274 12 N 2.061735 3.000281 3.552666 4.591139 3.777613 13 N 2.718854 3.448160 3.476952 4.543323 3.511235 14 N 3.642185 4.186879 3.794076 4.801382 3.641268 15 H 1.082488 2.197870 2.791676 3.750470 2.518292 16 H 1.080619 2.193310 3.528349 4.337756 3.782002 6 7 8 9 10 6 H 0.000000 7 C 2.807114 0.000000 8 H 3.202230 1.097598 0.000000 9 H 2.601699 1.096816 1.777429 0.000000 10 H 3.798360 1.096206 1.773336 1.779366 0.000000 11 O 3.388546 2.454045 2.774366 3.395019 2.695085 12 N 3.296503 3.500377 4.559459 3.280257 3.647847 13 N 3.013147 4.144012 5.104420 3.813661 4.538959 14 N 3.185991 4.979592 5.833448 4.588040 5.526315 15 H 3.263759 3.529073 4.332782 3.957361 3.765733 16 H 3.933380 2.779818 3.716238 3.297166 2.483228 11 12 13 14 15 11 O 0.000000 12 N 3.902016 0.000000 13 N 4.427225 1.200786 0.000000 14 N 5.167243 2.373495 1.172717 0.000000 15 H 2.304708 2.383547 2.685600 3.393074 0.000000 16 H 2.303058 2.332526 3.306591 4.370119 1.846873 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260684 -0.826501 0.698514 2 6 0 -1.182639 0.116533 0.030259 3 6 0 -0.745599 1.588867 0.021587 4 1 0 -1.606606 2.228296 -0.213416 5 1 0 -0.371092 1.879394 1.009756 6 1 0 0.039262 1.784176 -0.718079 7 6 0 -1.701699 -0.326444 -1.345954 8 1 0 -2.620504 0.225008 -1.583478 9 1 0 -0.974340 -0.140357 -2.145533 10 1 0 -1.943515 -1.395620 -1.338589 11 8 0 -2.011463 -0.221168 1.086185 12 7 0 1.534193 -1.119902 -0.272611 13 7 0 2.250712 -0.170089 -0.110302 14 7 0 2.955394 0.753992 0.047056 15 1 0 0.215770 -0.494356 1.611997 16 1 0 -0.485642 -1.879934 0.612429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4813748 1.1881435 1.1265548 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.5550515473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.260684 -0.826501 0.698514 2 C 2 1.9255 1.100 -1.182639 0.116533 0.030259 3 C 3 1.9255 1.100 -0.745599 1.588867 0.021587 4 H 4 1.4430 1.100 -1.606606 2.228296 -0.213416 5 H 5 1.4430 1.100 -0.371092 1.879394 1.009756 6 H 6 1.4430 1.100 0.039262 1.784176 -0.718079 7 C 7 1.9255 1.100 -1.701699 -0.326444 -1.345954 8 H 8 1.4430 1.100 -2.620504 0.225008 -1.583478 9 H 9 1.4430 1.100 -0.974340 -0.140357 -2.145533 10 H 10 1.4430 1.100 -1.943515 -1.395620 -1.338589 11 O 11 1.7500 1.100 -2.011463 -0.221168 1.086185 12 N 12 1.8300 1.100 1.534193 -1.119902 -0.272611 13 N 13 1.8300 1.100 2.250712 -0.170089 -0.110302 14 N 14 1.8300 1.100 2.955394 0.753992 0.047056 15 H 15 1.4430 1.100 0.215770 -0.494356 1.611997 16 H 16 1.4430 1.100 -0.485642 -1.879934 0.612429 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998689 -0.047652 0.017859 0.005547 Ang= -5.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1364 239. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1372 252. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.713349512 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002957613 -0.007112434 0.005367031 2 6 0.001343048 0.003455401 0.000650915 3 6 -0.000643598 -0.000056309 -0.000098342 4 1 -0.000216927 -0.000031949 -0.000025310 5 1 -0.000288768 0.000123503 -0.000016350 6 1 0.000415738 0.000306294 -0.000115898 7 6 0.000634497 -0.000710064 -0.000007833 8 1 0.000103633 0.000115714 0.000121777 9 1 0.000068723 -0.000048374 -0.000383338 10 1 0.000083012 -0.000357203 0.000057185 11 8 -0.000733554 -0.000757872 -0.002442660 12 7 0.002852046 0.002496787 -0.001970521 13 7 -0.003487743 0.000285917 -0.000285836 14 7 0.001737622 0.000011992 0.000077553 15 1 0.000481194 0.001183068 -0.000361403 16 1 0.000608689 0.001095528 -0.000566971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007112434 RMS 0.001760304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683423 RMS 0.000761950 Search for a saddle point. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00312 0.00274 0.00313 0.01079 0.02605 Eigenvalues --- 0.04123 0.05075 0.05317 0.05375 0.05419 Eigenvalues --- 0.05708 0.05722 0.07809 0.09281 0.12387 Eigenvalues --- 0.13686 0.15947 0.15986 0.15998 0.16000 Eigenvalues --- 0.16007 0.16034 0.17737 0.20089 0.22133 Eigenvalues --- 0.24098 0.24937 0.26145 0.28632 0.28726 Eigenvalues --- 0.33770 0.33781 0.33949 0.33963 0.34105 Eigenvalues --- 0.34150 0.34838 0.35625 0.35918 0.49080 Eigenvalues --- 1.02616 1.19947 Eigenvectors required to have negative eigenvalues: D11 D12 D10 R2 D8 1 -0.50405 -0.48152 -0.47467 -0.23888 -0.15548 D23 D24 D22 D15 D14 1 0.15026 0.14905 0.13955 -0.13631 -0.13144 RFO step: Lambda0=9.326910524D-04 Lambda=-5.00605960D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10121405 RMS(Int)= 0.01069458 Iteration 2 RMS(Cart)= 0.02127532 RMS(Int)= 0.00033345 Iteration 3 RMS(Cart)= 0.00049840 RMS(Int)= 0.00013071 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00013071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79391 -0.00195 0.00000 0.00560 0.00560 2.79951 R2 3.89612 0.00368 0.00000 -0.06355 -0.06355 3.83256 R3 2.04561 -0.00030 0.00000 -0.00028 -0.00028 2.04532 R4 2.04207 -0.00023 0.00000 0.00022 0.00022 2.04230 R5 2.90234 -0.00079 0.00000 0.00241 0.00241 2.90476 R6 2.90281 -0.00128 0.00000 -0.00041 -0.00041 2.90240 R7 2.61573 0.00098 0.00000 -0.00661 -0.00661 2.60912 R8 2.07477 -0.00002 0.00000 0.00021 0.00021 2.07498 R9 2.07107 -0.00024 0.00000 -0.00021 -0.00021 2.07086 R10 2.07118 0.00047 0.00000 0.00036 0.00036 2.07153 R11 2.07416 0.00008 0.00000 0.00034 0.00034 2.07450 R12 2.07268 0.00004 0.00000 0.00030 0.00030 2.07298 R13 2.07153 -0.00011 0.00000 0.00020 0.00020 2.07173 R14 2.26916 -0.00172 0.00000 0.00195 0.00195 2.27111 R15 2.21611 0.00174 0.00000 -0.00247 -0.00247 2.21364 A1 2.00506 0.00024 0.00000 0.02315 0.02321 2.02828 A2 2.04899 0.00025 0.00000 -0.00895 -0.00958 2.03941 A3 2.04426 0.00053 0.00000 -0.01184 -0.01225 2.03201 A4 1.62880 -0.00065 0.00000 0.02280 0.02278 1.65158 A5 1.57578 -0.00088 0.00000 0.00598 0.00614 1.58192 A6 2.04651 -0.00011 0.00000 -0.00875 -0.00930 2.03721 A7 2.02258 0.00043 0.00000 -0.00478 -0.00500 2.01758 A8 2.01719 0.00074 0.00000 -0.01070 -0.01087 2.00632 A9 1.44343 -0.00154 0.00000 0.03508 0.03514 1.47856 A10 1.94717 -0.00085 0.00000 -0.00867 -0.00886 1.93830 A11 1.99169 0.00069 0.00000 -0.00266 -0.00268 1.98901 A12 1.99408 0.00056 0.00000 0.00178 0.00186 1.99594 A13 1.91385 -0.00032 0.00000 -0.00277 -0.00278 1.91107 A14 1.92439 -0.00035 0.00000 -0.00568 -0.00568 1.91871 A15 1.95888 0.00041 0.00000 0.00631 0.00631 1.96519 A16 1.88240 0.00023 0.00000 -0.00039 -0.00041 1.88198 A17 1.88951 0.00006 0.00000 0.00373 0.00372 1.89323 A18 1.89288 -0.00002 0.00000 -0.00126 -0.00125 1.89164 A19 1.90907 0.00024 0.00000 0.00315 0.00315 1.91222 A20 1.96071 -0.00035 0.00000 -0.00137 -0.00138 1.95933 A21 1.92814 -0.00033 0.00000 -0.00639 -0.00639 1.92175 A22 1.88823 0.00013 0.00000 0.00254 0.00254 1.89077 A23 1.88265 0.00007 0.00000 0.00056 0.00056 1.88321 A24 1.89301 0.00027 0.00000 0.00175 0.00174 1.89474 A25 1.92116 0.00063 0.00000 0.01371 0.01371 1.93487 A26 3.14680 -0.00031 0.00000 0.00729 0.00729 3.15409 A27 3.14091 0.00017 0.00000 0.00404 0.00404 3.14495 D1 -1.19749 -0.00006 0.00000 -0.01070 -0.01072 -1.20821 D2 1.12814 -0.00009 0.00000 -0.04162 -0.04160 1.08654 D3 3.10806 -0.00013 0.00000 -0.02401 -0.02408 3.08398 D4 0.69099 -0.00058 0.00000 0.02932 0.02921 0.72020 D5 3.01662 -0.00061 0.00000 -0.00159 -0.00168 3.01495 D6 -1.28664 -0.00065 0.00000 0.01601 0.01584 -1.27079 D7 -3.01456 0.00059 0.00000 -0.02608 -0.02593 -3.04048 D8 -0.68893 0.00056 0.00000 -0.05699 -0.05681 -0.74574 D9 1.29100 0.00052 0.00000 -0.03939 -0.03929 1.25171 D10 1.31480 -0.00010 0.00000 -0.23630 -0.23614 1.07866 D11 -0.82057 -0.00009 0.00000 -0.24766 -0.24787 -1.06844 D12 -2.86827 0.00010 0.00000 -0.24011 -0.24006 -3.10833 D13 -2.84561 0.00072 0.00000 -0.05120 -0.05118 -2.89679 D14 -0.77546 0.00059 0.00000 -0.05683 -0.05681 -0.83227 D15 1.33684 0.00059 0.00000 -0.05814 -0.05813 1.27871 D16 1.08047 0.00006 0.00000 -0.02048 -0.02047 1.05999 D17 -3.13257 -0.00007 0.00000 -0.02611 -0.02610 3.12452 D18 -1.02027 -0.00007 0.00000 -0.02742 -0.02742 -1.04769 D19 -1.21224 -0.00059 0.00000 -0.01239 -0.01242 -1.22466 D20 0.85791 -0.00072 0.00000 -0.01803 -0.01804 0.83987 D21 2.97021 -0.00071 0.00000 -0.01933 -0.01936 2.95085 D22 2.78383 -0.00045 0.00000 0.08962 0.08958 2.87341 D23 -1.40230 -0.00036 0.00000 0.09407 0.09403 -1.30827 D24 0.71405 -0.00048 0.00000 0.09086 0.09082 0.80487 D25 -1.13966 0.00006 0.00000 0.06184 0.06189 -1.07777 D26 0.95740 0.00016 0.00000 0.06630 0.06635 1.02374 D27 3.07374 0.00003 0.00000 0.06308 0.06313 3.13688 D28 1.15182 0.00077 0.00000 0.05147 0.05145 1.20328 D29 -3.03430 0.00087 0.00000 0.05592 0.05591 -2.97839 D30 -0.91796 0.00074 0.00000 0.05270 0.05270 -0.86526 Item Value Threshold Converged? Maximum Force 0.003683 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.547280 0.001800 NO RMS Displacement 0.119546 0.001200 NO Predicted change in Energy= 3.187074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172061 -0.173085 -0.049166 2 6 0 0.001576 -0.013079 1.413334 3 6 0 1.453911 -0.036901 1.916249 4 1 0 1.462018 -0.163654 3.006908 5 1 0 1.987941 -0.886411 1.475748 6 1 0 2.000348 0.880707 1.669115 7 6 0 -0.778403 1.155142 2.034492 8 1 0 -0.814220 1.034610 3.125043 9 1 0 -0.321006 2.126499 1.809540 10 1 0 -1.809485 1.160303 1.662008 11 8 0 -0.639894 -1.233030 1.494152 12 7 0 0.458375 1.372906 -1.200546 13 7 0 1.639792 1.550191 -1.069425 14 7 0 2.790123 1.735975 -0.949347 15 1 0 0.454585 -0.907550 -0.538381 16 1 0 -1.177653 -0.061781 -0.429151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481437 0.000000 3 C 2.554445 1.537131 0.000000 4 H 3.465529 2.166805 1.098030 0.000000 5 H 2.738578 2.170772 1.095854 1.772971 0.000000 6 H 2.963499 2.204398 1.096208 1.780500 1.777710 7 C 2.544301 1.535885 2.533412 2.775662 3.483216 8 H 3.456371 2.166362 2.784554 2.575083 3.776586 9 H 2.960584 2.199735 2.800361 3.139692 3.810549 10 H 2.717940 2.172236 3.485354 3.776818 4.317891 11 O 1.929814 1.380686 2.448043 2.801791 2.650661 12 N 2.028106 2.993658 3.562732 4.590314 3.821863 13 N 2.700633 3.360306 3.386394 4.425535 3.540642 14 N 3.637221 4.051845 3.624940 4.585238 3.660805 15 H 1.082338 2.194193 2.789604 3.759970 2.531471 16 H 1.080737 2.188082 3.525146 4.334137 3.785451 6 7 8 9 10 6 H 0.000000 7 C 2.816074 0.000000 8 H 3.172571 1.097776 0.000000 9 H 2.638257 1.096973 1.779335 0.000000 10 H 3.820086 1.096313 1.773929 1.780694 0.000000 11 O 3.386647 2.452451 2.798640 3.389335 2.669113 12 N 3.294677 3.470232 4.521577 3.199368 3.658224 13 N 2.842149 3.954495 4.886876 3.530623 4.417041 14 N 2.865584 4.687754 5.484875 4.176493 5.320430 15 H 3.234236 3.520601 4.336188 3.914042 3.774088 16 H 3.923098 2.776660 3.737172 3.245636 2.503128 11 12 13 14 15 11 O 0.000000 12 N 3.906212 0.000000 13 N 4.417603 1.201818 0.000000 14 N 5.152737 2.373177 1.171409 0.000000 15 H 2.331311 2.374649 2.779786 3.551317 0.000000 16 H 2.315190 2.308672 3.308534 4.387001 1.841591 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295699 -0.944480 0.613520 2 6 0 -1.154759 0.110876 0.027947 3 6 0 -0.702636 1.556482 0.289822 4 1 0 -1.519229 2.246774 0.040136 5 1 0 -0.465603 1.687252 1.351712 6 1 0 0.179631 1.834947 -0.298170 7 6 0 -1.517134 -0.094757 -1.450344 8 1 0 -2.355593 0.561353 -1.717960 9 1 0 -0.676898 0.128875 -2.119181 10 1 0 -1.832425 -1.130872 -1.620518 11 8 0 -2.106071 -0.348839 0.916745 12 7 0 1.543744 -1.162839 -0.212304 13 7 0 2.192805 -0.159686 -0.082803 14 7 0 2.835885 0.812427 0.034004 15 1 0 0.077934 -0.771180 1.614431 16 1 0 -0.544919 -1.964481 0.357631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4277857 1.2432331 1.1621479 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.5188522023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.295699 -0.944480 0.613520 2 C 2 1.9255 1.100 -1.154759 0.110876 0.027947 3 C 3 1.9255 1.100 -0.702636 1.556482 0.289822 4 H 4 1.4430 1.100 -1.519229 2.246774 0.040136 5 H 5 1.4430 1.100 -0.465603 1.687252 1.351712 6 H 6 1.4430 1.100 0.179631 1.834947 -0.298170 7 C 7 1.9255 1.100 -1.517134 -0.094757 -1.450344 8 H 8 1.4430 1.100 -2.355593 0.561353 -1.717960 9 H 9 1.4430 1.100 -0.676898 0.128875 -2.119181 10 H 10 1.4430 1.100 -1.832425 -1.130872 -1.620518 11 O 11 1.7500 1.100 -2.106071 -0.348839 0.916745 12 N 12 1.8300 1.100 1.543744 -1.162839 -0.212304 13 N 13 1.8300 1.100 2.192805 -0.159686 -0.082803 14 N 14 1.8300 1.100 2.835885 0.812427 0.034004 15 H 15 1.4430 1.100 0.077934 -0.771180 1.614431 16 H 16 1.4430 1.100 -0.544919 -1.964481 0.357631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.65D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997786 -0.063861 0.018513 0.001595 Ang= -7.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5597868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1345. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1357 283. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1316 1234. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -396.713023634 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001941025 -0.002790417 0.001523232 2 6 0.000874627 0.002470661 0.001411659 3 6 -0.000245324 -0.000240714 -0.000250275 4 1 -0.000102049 -0.000196743 -0.000073823 5 1 0.000109220 -0.000137885 -0.000142640 6 1 0.000180858 0.000152992 0.000061974 7 6 -0.000133677 -0.000379657 -0.000115239 8 1 -0.000099747 0.000209400 -0.000033376 9 1 -0.000030610 0.000057480 0.000076951 10 1 0.000141181 0.000076635 0.000049493 11 8 -0.000381147 -0.000883094 -0.000591445 12 7 0.001543609 0.000102047 0.000025088 13 7 -0.001833135 0.000313903 -0.000680334 14 7 0.000982128 0.000142292 -0.000075709 15 1 0.000587521 0.000477096 -0.000608421 16 1 0.000347572 0.000626005 -0.000577135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790417 RMS 0.000838167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265523 RMS 0.000438767 Search for a saddle point. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00179 0.00286 0.00305 0.01078 0.02535 Eigenvalues --- 0.04113 0.05073 0.05310 0.05375 0.05418 Eigenvalues --- 0.05706 0.05722 0.07782 0.09280 0.12385 Eigenvalues --- 0.13680 0.15947 0.15985 0.15999 0.16000 Eigenvalues --- 0.16008 0.16034 0.17761 0.20100 0.22133 Eigenvalues --- 0.24098 0.24922 0.26145 0.28632 0.28726 Eigenvalues --- 0.33770 0.33781 0.33949 0.33964 0.34105 Eigenvalues --- 0.34150 0.34838 0.35626 0.35918 0.49083 Eigenvalues --- 1.02616 1.19945 Eigenvectors required to have negative eigenvalues: D11 D12 D10 R2 D8 1 -0.53559 -0.51250 -0.50474 -0.21168 -0.13440 D23 D24 D22 A9 D15 1 0.12000 0.11931 0.11120 0.10808 -0.09398 RFO step: Lambda0=3.302560351D-04 Lambda=-1.35010173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09119531 RMS(Int)= 0.00678027 Iteration 2 RMS(Cart)= 0.01227416 RMS(Int)= 0.00011558 Iteration 3 RMS(Cart)= 0.00016970 RMS(Int)= 0.00006515 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79951 0.00053 0.00000 0.01256 0.01256 2.81207 R2 3.83256 0.00107 0.00000 -0.06412 -0.06412 3.76844 R3 2.04532 0.00030 0.00000 0.00192 0.00192 2.04725 R4 2.04230 -0.00006 0.00000 0.00037 0.00037 2.04266 R5 2.90476 -0.00018 0.00000 0.00293 0.00293 2.90768 R6 2.90240 0.00001 0.00000 0.00446 0.00446 2.90686 R7 2.60912 0.00093 0.00000 -0.00200 -0.00200 2.60712 R8 2.07498 -0.00005 0.00000 0.00023 0.00023 2.07520 R9 2.07086 0.00021 0.00000 0.00164 0.00164 2.07250 R10 2.07153 0.00021 0.00000 -0.00053 -0.00053 2.07100 R11 2.07450 -0.00005 0.00000 -0.00019 -0.00019 2.07430 R12 2.07298 0.00001 0.00000 0.00041 0.00041 2.07339 R13 2.07173 -0.00014 0.00000 -0.00037 -0.00037 2.07136 R14 2.27111 -0.00085 0.00000 0.00151 0.00151 2.27261 R15 2.21364 0.00098 0.00000 -0.00178 -0.00178 2.21186 A1 2.02828 0.00074 0.00000 0.02242 0.02242 2.05070 A2 2.03941 0.00027 0.00000 -0.00446 -0.00480 2.03461 A3 2.03201 0.00034 0.00000 -0.00942 -0.00960 2.02242 A4 1.65158 -0.00077 0.00000 0.01200 0.01192 1.66350 A5 1.58192 -0.00082 0.00000 0.00105 0.00115 1.58307 A6 2.03721 -0.00016 0.00000 -0.00884 -0.00907 2.02813 A7 2.01758 -0.00020 0.00000 -0.00487 -0.00491 2.01266 A8 2.00632 0.00016 0.00000 -0.00762 -0.00766 1.99866 A9 1.47856 -0.00041 0.00000 0.03117 0.03121 1.50978 A10 1.93830 0.00025 0.00000 -0.00112 -0.00121 1.93709 A11 1.98901 -0.00005 0.00000 -0.01016 -0.01019 1.97882 A12 1.99594 0.00009 0.00000 -0.00196 -0.00197 1.99397 A13 1.91107 -0.00019 0.00000 -0.00258 -0.00259 1.90849 A14 1.91871 -0.00003 0.00000 -0.00101 -0.00102 1.91769 A15 1.96519 0.00022 0.00000 0.00431 0.00431 1.96949 A16 1.88198 0.00003 0.00000 -0.00260 -0.00260 1.87938 A17 1.89323 0.00003 0.00000 0.00311 0.00310 1.89634 A18 1.89164 -0.00006 0.00000 -0.00144 -0.00144 1.89019 A19 1.91222 0.00030 0.00000 0.00247 0.00247 1.91468 A20 1.95933 0.00007 0.00000 0.00358 0.00358 1.96291 A21 1.92175 -0.00000 0.00000 -0.00123 -0.00123 1.92051 A22 1.89077 -0.00018 0.00000 -0.00117 -0.00118 1.88959 A23 1.88321 -0.00012 0.00000 -0.00222 -0.00222 1.88099 A24 1.89474 -0.00007 0.00000 -0.00169 -0.00168 1.89306 A25 1.93487 0.00227 0.00000 0.02237 0.02237 1.95724 A26 3.15409 0.00027 0.00000 0.00797 0.00797 3.16206 A27 3.14495 -0.00025 0.00000 0.00018 0.00018 3.14513 D1 -1.20821 -0.00026 0.00000 -0.01622 -0.01626 -1.22447 D2 1.08654 0.00009 0.00000 -0.03103 -0.03103 1.05550 D3 3.08398 0.00002 0.00000 -0.01941 -0.01947 3.06451 D4 0.72020 -0.00056 0.00000 0.01278 0.01273 0.73293 D5 3.01495 -0.00021 0.00000 -0.00202 -0.00205 3.01290 D6 -1.27079 -0.00028 0.00000 0.00959 0.00952 -1.26127 D7 -3.04048 0.00010 0.00000 -0.02601 -0.02593 -3.06642 D8 -0.74574 0.00044 0.00000 -0.04081 -0.04071 -0.78645 D9 1.25171 0.00037 0.00000 -0.02920 -0.02915 1.22256 D10 1.07866 0.00015 0.00000 -0.21102 -0.21093 0.86772 D11 -1.06844 0.00001 0.00000 -0.22273 -0.22287 -1.29131 D12 -3.10833 0.00029 0.00000 -0.21460 -0.21455 2.96031 D13 -2.89679 0.00043 0.00000 0.00263 0.00264 -2.89415 D14 -0.83227 0.00033 0.00000 -0.00270 -0.00268 -0.83495 D15 1.27871 0.00038 0.00000 -0.00235 -0.00234 1.27637 D16 1.05999 0.00013 0.00000 0.01983 0.01985 1.07984 D17 3.12452 0.00003 0.00000 0.01450 0.01452 3.13904 D18 -1.04769 0.00008 0.00000 0.01485 0.01486 -1.03282 D19 -1.22466 -0.00019 0.00000 0.03272 0.03268 -1.19197 D20 0.83987 -0.00029 0.00000 0.02739 0.02736 0.86723 D21 2.95085 -0.00024 0.00000 0.02773 0.02770 2.97855 D22 2.87341 -0.00017 0.00000 0.04406 0.04406 2.91746 D23 -1.30827 -0.00015 0.00000 0.04661 0.04661 -1.26166 D24 0.80487 -0.00020 0.00000 0.04601 0.04601 0.85088 D25 -1.07777 -0.00006 0.00000 0.02833 0.02833 -1.04943 D26 1.02374 -0.00004 0.00000 0.03087 0.03089 1.05463 D27 3.13688 -0.00009 0.00000 0.03028 0.03029 -3.11602 D28 1.20328 0.00019 0.00000 0.01113 0.01111 1.21439 D29 -2.97839 0.00021 0.00000 0.01367 0.01367 -2.96473 D30 -0.86526 0.00016 0.00000 0.01308 0.01307 -0.85219 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.433453 0.001800 NO RMS Displacement 0.099553 0.001200 NO Predicted change in Energy= 1.227674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170342 -0.207373 -0.062364 2 6 0 0.005008 -0.026162 1.404201 3 6 0 1.458647 -0.084571 1.905253 4 1 0 1.462720 -0.195627 2.997765 5 1 0 1.964872 -0.959430 1.479633 6 1 0 2.035770 0.809011 1.641625 7 6 0 -0.730953 1.191251 1.989403 8 1 0 -0.742890 1.124993 3.085010 9 1 0 -0.259996 2.141269 1.707451 10 1 0 -1.771019 1.203277 1.643582 11 8 0 -0.671714 -1.219877 1.547245 12 7 0 0.457086 1.263870 -1.253376 13 7 0 1.579541 1.609242 -0.994352 14 7 0 2.668686 1.965348 -0.755725 15 1 0 0.429733 -0.978286 -0.530621 16 1 0 -1.179201 -0.096093 -0.434159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488085 0.000000 3 C 2.557381 1.538679 0.000000 4 H 3.468634 2.166354 1.098150 0.000000 5 H 2.739066 2.172038 1.096720 1.772083 0.000000 6 H 2.967077 2.208593 1.095928 1.782358 1.777260 7 C 2.545620 1.538244 2.535577 2.784318 3.486082 8 H 3.465396 2.170168 2.775182 2.572229 3.775451 9 H 2.942177 2.204529 2.819082 3.177065 3.823124 10 H 2.731730 2.173268 3.486799 3.774628 4.319846 11 O 1.966565 1.379626 2.440395 2.776491 2.650281 12 N 1.994174 2.988524 3.577479 4.605826 3.832209 13 N 2.689012 3.302539 3.360257 4.382717 3.587083 14 N 3.641640 3.965675 3.570317 4.495871 3.747867 15 H 1.083357 2.197833 2.791214 3.758873 2.529453 16 H 1.080931 2.187878 3.525794 4.332177 3.780628 6 7 8 9 10 6 H 0.000000 7 C 2.814571 0.000000 8 H 3.147087 1.097674 0.000000 9 H 2.655143 1.097193 1.778671 0.000000 10 H 3.827152 1.096118 1.772256 1.779636 0.000000 11 O 3.384636 2.452050 2.805032 3.390057 2.662598 12 N 3.328690 3.454320 4.503423 3.170258 3.655200 13 N 2.792292 3.796827 4.719044 3.311600 4.283662 14 N 2.735870 4.437623 5.205410 3.830843 5.103764 15 H 3.239204 3.522017 4.344147 3.900810 3.785457 16 H 3.932446 2.780617 3.750462 3.230669 2.521035 11 12 13 14 15 11 O 0.000000 12 N 3.909816 0.000000 13 N 4.419477 1.202615 0.000000 14 N 5.158255 2.372953 1.170466 0.000000 15 H 2.364122 2.355926 2.869218 3.705208 0.000000 16 H 2.333751 2.279924 3.291299 4.377120 1.837454 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315936 -1.032542 0.523482 2 6 0 -1.136580 0.102491 0.020846 3 6 0 -0.718261 1.492986 0.529829 4 1 0 -1.517933 2.214528 0.315734 5 1 0 -0.577075 1.465129 1.617066 6 1 0 0.210043 1.852330 0.071371 7 6 0 -1.345331 0.113485 -1.503127 8 1 0 -2.134046 0.831151 -1.763458 9 1 0 -0.434731 0.390219 -2.049073 10 1 0 -1.667780 -0.876716 -1.845186 11 8 0 -2.182313 -0.448976 0.731968 12 7 0 1.555317 -1.184429 -0.148881 13 7 0 2.155646 -0.146435 -0.056928 14 7 0 2.757058 0.854920 0.017783 15 1 0 -0.044057 -1.007112 1.571860 16 1 0 -0.555411 -2.004642 0.115945 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930815 1.2790466 1.1837118 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 362.5481144759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.315936 -1.032542 0.523482 2 C 2 1.9255 1.100 -1.136580 0.102491 0.020846 3 C 3 1.9255 1.100 -0.718261 1.492986 0.529829 4 H 4 1.4430 1.100 -1.517933 2.214528 0.315734 5 H 5 1.4430 1.100 -0.577075 1.465129 1.617066 6 H 6 1.4430 1.100 0.210043 1.852330 0.071371 7 C 7 1.9255 1.100 -1.345331 0.113485 -1.503127 8 H 8 1.4430 1.100 -2.134046 0.831151 -1.763458 9 H 9 1.4430 1.100 -0.434731 0.390219 -2.049073 10 H 10 1.4430 1.100 -1.667780 -0.876716 -1.845186 11 O 11 1.7500 1.100 -2.182313 -0.448976 0.731968 12 N 12 1.8300 1.100 1.555317 -1.184429 -0.148881 13 N 13 1.8300 1.100 2.155646 -0.146435 -0.056928 14 N 14 1.8300 1.100 2.757058 0.854920 0.017783 15 H 15 1.4430 1.100 -0.044057 -1.007112 1.571860 16 H 16 1.4430 1.100 -0.555411 -2.004642 0.115945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998232 -0.056863 0.017284 -0.000906 Ang= -6.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 8.13D-15 for 506 379. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 5.65D-15 for 902 379. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -396.712814531 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000218394 0.001568077 -0.000712733 2 6 -0.000688310 -0.000430445 0.001268787 3 6 0.000004599 -0.000292505 -0.000574972 4 1 -0.000242152 -0.000033704 -0.000203812 5 1 -0.000224150 0.000117278 -0.000064264 6 1 0.000258790 0.000482520 0.000140254 7 6 0.000159545 -0.000266349 -0.000386935 8 1 0.000015814 -0.000057856 0.000061915 9 1 0.000217449 0.000052733 0.000223223 10 1 -0.000048356 -0.000034945 -0.000293178 11 8 0.000437137 0.000122192 -0.000312691 12 7 0.000388220 -0.001680676 0.001510411 13 7 -0.000206725 0.000531785 -0.000444229 14 7 0.000129871 -0.000067756 -0.000346227 15 1 0.000170407 0.000142631 0.000111843 16 1 -0.000153745 -0.000152980 0.000022608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680676 RMS 0.000519728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463273 RMS 0.000434099 Search for a saddle point. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00191 0.00288 0.00295 0.01084 0.02566 Eigenvalues --- 0.04117 0.05070 0.05312 0.05375 0.05417 Eigenvalues --- 0.05705 0.05722 0.07812 0.09281 0.12378 Eigenvalues --- 0.13670 0.15948 0.15985 0.15999 0.16000 Eigenvalues --- 0.16008 0.16035 0.17757 0.20101 0.22136 Eigenvalues --- 0.24098 0.24927 0.26146 0.28634 0.28726 Eigenvalues --- 0.33770 0.33782 0.33949 0.33964 0.34105 Eigenvalues --- 0.34150 0.34838 0.35626 0.35918 0.49084 Eigenvalues --- 1.02616 1.19945 Eigenvectors required to have negative eigenvalues: D11 D12 D10 R2 D8 1 -0.53241 -0.50746 -0.50578 -0.25161 -0.13377 D4 D24 D23 A9 D22 1 0.11052 0.10915 0.10846 0.10562 0.10144 RFO step: Lambda0=2.434307344D-06 Lambda=-9.96592055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00966051 RMS(Int)= 0.00008785 Iteration 2 RMS(Cart)= 0.00012960 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81207 -0.00020 0.00000 0.00053 0.00053 2.81261 R2 3.76844 -0.00124 0.00000 -0.02468 -0.02468 3.74377 R3 2.04725 -0.00005 0.00000 -0.00007 -0.00007 2.04718 R4 2.04266 0.00011 0.00000 0.00040 0.00040 2.04307 R5 2.90768 -0.00043 0.00000 -0.00132 -0.00132 2.90636 R6 2.90686 -0.00055 0.00000 -0.00130 -0.00130 2.90556 R7 2.60712 -0.00035 0.00000 -0.00069 -0.00069 2.60643 R8 2.07520 -0.00019 0.00000 -0.00047 -0.00047 2.07473 R9 2.07250 -0.00018 0.00000 -0.00047 -0.00047 2.07203 R10 2.07100 0.00050 0.00000 0.00125 0.00125 2.07226 R11 2.07430 0.00006 0.00000 0.00022 0.00022 2.07452 R12 2.07339 0.00008 0.00000 0.00038 0.00038 2.07378 R13 2.07136 0.00015 0.00000 0.00046 0.00046 2.07182 R14 2.27261 -0.00010 0.00000 0.00017 0.00017 2.27278 R15 2.21186 0.00003 0.00000 -0.00025 -0.00025 2.21161 A1 2.05070 0.00133 0.00000 0.00898 0.00899 2.05969 A2 2.03461 -0.00020 0.00000 -0.00358 -0.00360 2.03101 A3 2.02242 -0.00026 0.00000 -0.00315 -0.00320 2.01922 A4 1.66350 -0.00073 0.00000 -0.00197 -0.00195 1.66155 A5 1.58307 -0.00018 0.00000 0.00580 0.00580 1.58887 A6 2.02813 0.00020 0.00000 -0.00157 -0.00160 2.02654 A7 2.01266 -0.00013 0.00000 -0.00267 -0.00268 2.00999 A8 1.99866 0.00003 0.00000 -0.00205 -0.00205 1.99661 A9 1.50978 -0.00020 0.00000 0.00188 0.00189 1.51166 A10 1.93709 0.00006 0.00000 0.00012 0.00011 1.93720 A11 1.97882 0.00001 0.00000 0.00049 0.00049 1.97931 A12 1.99397 0.00018 0.00000 0.00264 0.00264 1.99661 A13 1.90849 -0.00039 0.00000 -0.00294 -0.00294 1.90554 A14 1.91769 -0.00021 0.00000 -0.00079 -0.00079 1.91690 A15 1.96949 0.00025 0.00000 0.00162 0.00162 1.97112 A16 1.87938 0.00022 0.00000 0.00025 0.00024 1.87962 A17 1.89634 0.00003 0.00000 0.00016 0.00016 1.89650 A18 1.89019 0.00011 0.00000 0.00170 0.00170 1.89189 A19 1.91468 -0.00004 0.00000 -0.00110 -0.00110 1.91359 A20 1.96291 0.00002 0.00000 0.00108 0.00108 1.96399 A21 1.92051 -0.00022 0.00000 -0.00088 -0.00088 1.91963 A22 1.88959 -0.00005 0.00000 -0.00052 -0.00052 1.88908 A23 1.88099 0.00017 0.00000 0.00084 0.00083 1.88183 A24 1.89306 0.00013 0.00000 0.00060 0.00060 1.89366 A25 1.95724 0.00246 0.00000 0.01025 0.01025 1.96750 A26 3.16206 0.00038 0.00000 0.00177 0.00177 3.16383 A27 3.14513 -0.00073 0.00000 -0.00333 -0.00333 3.14180 D1 -1.22447 0.00027 0.00000 0.01338 0.01338 -1.21109 D2 1.05550 0.00026 0.00000 0.00879 0.00879 1.06429 D3 3.06451 0.00038 0.00000 0.01230 0.01230 3.07682 D4 0.73293 0.00013 0.00000 0.01473 0.01471 0.74764 D5 3.01290 0.00012 0.00000 0.01013 0.01012 3.02302 D6 -1.26127 0.00024 0.00000 0.01365 0.01364 -1.24764 D7 -3.06642 -0.00018 0.00000 0.00215 0.00215 -3.06427 D8 -0.78645 -0.00019 0.00000 -0.00245 -0.00244 -0.78889 D9 1.22256 -0.00008 0.00000 0.00107 0.00108 1.22364 D10 0.86772 0.00029 0.00000 -0.01882 -0.01885 0.84888 D11 -1.29131 0.00043 0.00000 -0.01723 -0.01724 -1.30855 D12 2.96031 0.00030 0.00000 -0.01618 -0.01615 2.94416 D13 -2.89415 0.00018 0.00000 0.01418 0.01418 -2.87997 D14 -0.83495 0.00009 0.00000 0.01226 0.01226 -0.82269 D15 1.27637 0.00025 0.00000 0.01496 0.01496 1.29134 D16 1.07984 0.00019 0.00000 0.01959 0.01959 1.09943 D17 3.13904 0.00011 0.00000 0.01767 0.01767 -3.12647 D18 -1.03282 0.00026 0.00000 0.02037 0.02037 -1.01245 D19 -1.19197 -0.00012 0.00000 0.01539 0.01539 -1.17658 D20 0.86723 -0.00021 0.00000 0.01347 0.01347 0.88070 D21 2.97855 -0.00006 0.00000 0.01617 0.01618 2.99472 D22 2.91746 -0.00008 0.00000 -0.00389 -0.00389 2.91357 D23 -1.26166 -0.00015 0.00000 -0.00460 -0.00460 -1.26625 D24 0.85088 -0.00013 0.00000 -0.00372 -0.00372 0.84716 D25 -1.04943 -0.00018 0.00000 -0.00959 -0.00959 -1.05902 D26 1.05463 -0.00025 0.00000 -0.01029 -0.01029 1.04434 D27 -3.11602 -0.00023 0.00000 -0.00941 -0.00941 -3.12543 D28 1.21439 0.00005 0.00000 -0.00649 -0.00649 1.20790 D29 -2.96473 -0.00002 0.00000 -0.00720 -0.00719 -2.97192 D30 -0.85219 -0.00000 0.00000 -0.00632 -0.00632 -0.85851 Item Value Threshold Converged? Maximum Force 0.002463 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.036186 0.001800 NO RMS Displacement 0.009677 0.001200 NO Predicted change in Energy=-4.882740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170282 -0.202892 -0.061260 2 6 0 0.003915 -0.025612 1.406210 3 6 0 1.458139 -0.081872 1.903654 4 1 0 1.461664 -0.211071 2.993922 5 1 0 1.968481 -0.946978 1.463893 6 1 0 2.029939 0.820299 1.655374 7 6 0 -0.731462 1.191678 1.990599 8 1 0 -0.748732 1.121436 3.086002 9 1 0 -0.256774 2.141897 1.714855 10 1 0 -1.769781 1.206586 1.638924 11 8 0 -0.670243 -1.220517 1.547915 12 7 0 0.465064 1.244721 -1.255234 13 7 0 1.583447 1.603412 -0.996276 14 7 0 2.669419 1.971427 -0.761954 15 1 0 0.423433 -0.980933 -0.525739 16 1 0 -1.180279 -0.090740 -0.430314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.554856 1.537981 0.000000 4 H 3.463734 2.163390 1.097902 0.000000 5 H 2.730213 2.170660 1.096471 1.771838 0.000000 6 H 2.972326 2.209621 1.096591 1.782799 1.778683 7 C 2.543595 1.537558 2.534529 2.790011 3.484388 8 H 3.463193 2.168847 2.777800 2.582616 3.780585 9 H 2.942805 2.204839 2.814555 3.182059 3.815219 10 H 2.726838 2.172203 3.485638 3.779948 4.317763 11 O 1.968493 1.379263 2.439892 2.766757 2.654195 12 N 1.981117 2.984910 3.567158 4.600855 3.802297 13 N 2.685620 3.304630 3.356409 4.385072 3.564432 14 N 3.644522 3.974168 3.576129 4.508722 3.736682 15 H 1.083322 2.195691 2.789423 3.749483 2.519319 16 H 1.081144 2.186179 3.522604 4.326631 3.773044 6 7 8 9 10 6 H 0.000000 7 C 2.806356 0.000000 8 H 3.139808 1.097789 0.000000 9 H 2.641820 1.097396 1.778597 0.000000 10 H 3.819340 1.096360 1.773084 1.780383 0.000000 11 O 3.386364 2.453243 2.802965 3.391851 2.666101 12 N 3.331756 3.459757 4.509416 3.185499 3.656793 13 N 2.800690 3.801283 4.726135 3.320634 4.283210 14 N 2.752726 4.444159 5.216609 3.837479 5.104478 15 H 3.253083 3.519372 4.340346 3.903205 3.779046 16 H 3.935173 2.776123 3.744341 3.230988 2.512432 11 12 13 14 15 11 O 0.000000 12 N 3.901790 0.000000 13 N 4.418891 1.202704 0.000000 14 N 5.165011 2.372890 1.170332 0.000000 15 H 2.356601 2.342526 2.871563 3.717079 0.000000 16 H 2.334507 2.274006 3.290690 4.379805 1.836693 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314279 -1.037596 0.505575 2 6 0 -1.138721 0.103076 0.021428 3 6 0 -0.714785 1.485351 0.545812 4 1 0 -1.522170 2.205367 0.358475 5 1 0 -0.554461 1.438926 1.629505 6 1 0 0.203369 1.857575 0.075755 7 6 0 -1.350160 0.132675 -1.501235 8 1 0 -2.143846 0.849245 -1.749689 9 1 0 -0.442819 0.422612 -2.046163 10 1 0 -1.667479 -0.855413 -1.854786 11 8 0 -2.181324 -0.455829 0.730632 12 7 0 1.550257 -1.181548 -0.148343 13 7 0 2.155532 -0.146161 -0.058280 14 7 0 2.764546 0.850401 0.016858 15 1 0 -0.049476 -1.028168 1.555993 16 1 0 -0.557196 -2.003389 0.084733 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4013170 1.2779617 1.1830932 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 362.6556551262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.314279 -1.037596 0.505575 2 C 2 1.9255 1.100 -1.138721 0.103076 0.021428 3 C 3 1.9255 1.100 -0.714785 1.485351 0.545812 4 H 4 1.4430 1.100 -1.522170 2.205367 0.358475 5 H 5 1.4430 1.100 -0.554461 1.438926 1.629505 6 H 6 1.4430 1.100 0.203369 1.857575 0.075755 7 C 7 1.9255 1.100 -1.350160 0.132675 -1.501235 8 H 8 1.4430 1.100 -2.143846 0.849245 -1.749689 9 H 9 1.4430 1.100 -0.442819 0.422612 -2.046163 10 H 10 1.4430 1.100 -1.667479 -0.855413 -1.854786 11 O 11 1.7500 1.100 -2.181324 -0.455829 0.730632 12 N 12 1.8300 1.100 1.550257 -1.181548 -0.148343 13 N 13 1.8300 1.100 2.155532 -0.146161 -0.058280 14 N 14 1.8300 1.100 2.764546 0.850401 0.016858 15 H 15 1.4430 1.100 -0.049476 -1.028168 1.555993 16 H 16 1.4430 1.100 -0.557196 -2.003389 0.084733 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.005197 -0.000621 0.000472 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1344 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 907 368. Error on total polarization charges = 0.00692 SCF Done: E(RB3LYP) = -396.712899254 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000254360 0.001805258 -0.002145818 2 6 -0.000367671 -0.000731929 0.000292359 3 6 0.000124786 -0.000130379 -0.000248511 4 1 -0.000030440 -0.000005797 0.000025584 5 1 0.000009685 0.000056116 0.000003679 6 1 0.000097524 0.000057278 0.000119276 7 6 -0.000217967 -0.000275442 -0.000021635 8 1 -0.000089706 0.000041190 0.000037695 9 1 0.000146842 -0.000085799 0.000157873 10 1 0.000048317 0.000080099 -0.000092278 11 8 0.000095681 0.000423858 0.000796174 12 7 -0.000232329 -0.001299970 0.001693411 13 7 0.000404399 0.000289114 -0.000530825 14 7 -0.000249895 -0.000066150 -0.000175488 15 1 0.000115812 0.000100186 0.000149680 16 1 -0.000109396 -0.000257632 -0.000061174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145818 RMS 0.000562835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754675 RMS 0.000336059 Search for a saddle point. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00778 0.00251 0.00329 0.01137 0.02423 Eigenvalues --- 0.04113 0.05238 0.05259 0.05374 0.05514 Eigenvalues --- 0.05711 0.05752 0.07405 0.09282 0.12372 Eigenvalues --- 0.13665 0.15935 0.15975 0.15999 0.16000 Eigenvalues --- 0.16017 0.16034 0.17756 0.20092 0.21932 Eigenvalues --- 0.24100 0.24314 0.26133 0.28632 0.28727 Eigenvalues --- 0.33770 0.33782 0.33946 0.33962 0.34106 Eigenvalues --- 0.34149 0.34805 0.35625 0.35917 0.49072 Eigenvalues --- 1.02616 1.19938 Eigenvectors required to have negative eigenvalues: R2 D11 D10 D12 A9 1 0.43081 0.41874 0.40662 0.39014 -0.17312 D8 D19 D21 D4 D20 1 0.17002 -0.16827 -0.16184 -0.15581 -0.14987 RFO step: Lambda0=1.199881642D-04 Lambda=-1.13460358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04208436 RMS(Int)= 0.00102388 Iteration 2 RMS(Cart)= 0.00149512 RMS(Int)= 0.00002799 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00002798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81261 0.00097 0.00000 -0.00317 -0.00317 2.80944 R2 3.74377 -0.00141 0.00000 0.03378 0.03378 3.77754 R3 2.04718 -0.00007 0.00000 -0.00053 -0.00053 2.04665 R4 2.04307 0.00009 0.00000 -0.00027 -0.00027 2.04280 R5 2.90636 0.00016 0.00000 -0.00081 -0.00081 2.90555 R6 2.90556 -0.00011 0.00000 -0.00081 -0.00081 2.90475 R7 2.60643 -0.00033 0.00000 0.00242 0.00242 2.60885 R8 2.07473 0.00003 0.00000 0.00018 0.00018 2.07491 R9 2.07203 -0.00005 0.00000 -0.00022 -0.00022 2.07180 R10 2.07226 0.00008 0.00000 -0.00036 -0.00036 2.07190 R11 2.07452 0.00003 0.00000 -0.00004 -0.00004 2.07448 R12 2.07378 -0.00005 0.00000 -0.00029 -0.00029 2.07349 R13 2.07182 -0.00001 0.00000 -0.00019 -0.00019 2.07163 R14 2.27278 0.00006 0.00000 -0.00100 -0.00100 2.27179 R15 2.21161 -0.00029 0.00000 0.00107 0.00107 2.21267 A1 2.05969 0.00055 0.00000 -0.01106 -0.01105 2.04864 A2 2.03101 -0.00015 0.00000 0.00482 0.00469 2.03570 A3 2.01922 -0.00007 0.00000 0.00648 0.00638 2.02560 A4 1.66155 -0.00023 0.00000 -0.00855 -0.00855 1.65300 A5 1.58887 -0.00007 0.00000 -0.00461 -0.00458 1.58429 A6 2.02654 0.00007 0.00000 0.00512 0.00500 2.03153 A7 2.00999 -0.00017 0.00000 0.00407 0.00403 2.01402 A8 1.99661 -0.00017 0.00000 0.00534 0.00530 2.00192 A9 1.51166 0.00046 0.00000 -0.01490 -0.01489 1.49677 A10 1.93720 0.00027 0.00000 0.00274 0.00269 1.93989 A11 1.97931 -0.00013 0.00000 0.00146 0.00147 1.98078 A12 1.99661 -0.00030 0.00000 -0.00194 -0.00192 1.99469 A13 1.90554 -0.00010 0.00000 0.00116 0.00116 1.90671 A14 1.91690 0.00005 0.00000 0.00233 0.00233 1.91923 A15 1.97112 0.00015 0.00000 -0.00201 -0.00201 1.96911 A16 1.87962 0.00001 0.00000 0.00032 0.00032 1.87994 A17 1.89650 -0.00007 0.00000 -0.00156 -0.00156 1.89494 A18 1.89189 -0.00006 0.00000 -0.00020 -0.00020 1.89169 A19 1.91359 0.00014 0.00000 -0.00058 -0.00058 1.91301 A20 1.96399 -0.00013 0.00000 -0.00100 -0.00100 1.96299 A21 1.91963 0.00002 0.00000 0.00230 0.00230 1.92193 A22 1.88908 -0.00005 0.00000 -0.00047 -0.00047 1.88861 A23 1.88183 -0.00003 0.00000 -0.00003 -0.00003 1.88180 A24 1.89366 0.00005 0.00000 -0.00022 -0.00022 1.89344 A25 1.96750 0.00175 0.00000 -0.00745 -0.00745 1.96004 A26 3.16383 0.00022 0.00000 -0.00351 -0.00351 3.16033 A27 3.14180 -0.00015 0.00000 0.00003 0.00003 3.14183 D1 -1.21109 0.00006 0.00000 0.00163 0.00161 -1.20947 D2 1.06429 0.00013 0.00000 0.01510 0.01511 1.07940 D3 3.07682 -0.00000 0.00000 0.00668 0.00667 3.08349 D4 0.74764 0.00004 0.00000 -0.01458 -0.01462 0.73302 D5 3.02302 0.00012 0.00000 -0.00111 -0.00113 3.02189 D6 -1.24764 -0.00002 0.00000 -0.00953 -0.00956 -1.25720 D7 -3.06427 -0.00016 0.00000 0.01042 0.01045 -3.05382 D8 -0.78889 -0.00008 0.00000 0.02390 0.02394 -0.76495 D9 1.22364 -0.00022 0.00000 0.01548 0.01551 1.23915 D10 0.84888 0.00024 0.00000 0.08175 0.08177 0.93065 D11 -1.30855 0.00033 0.00000 0.08695 0.08691 -1.22164 D12 2.94416 0.00029 0.00000 0.08287 0.08289 3.02704 D13 -2.87997 -0.00017 0.00000 0.02992 0.02992 -2.85005 D14 -0.82269 -0.00018 0.00000 0.03235 0.03236 -0.79033 D15 1.29134 -0.00012 0.00000 0.03240 0.03240 1.32374 D16 1.09943 -0.00003 0.00000 0.01567 0.01567 1.11510 D17 -3.12647 -0.00005 0.00000 0.01811 0.01811 -3.10837 D18 -1.01245 0.00002 0.00000 0.01815 0.01815 -0.99429 D19 -1.17658 0.00025 0.00000 0.01465 0.01465 -1.16193 D20 0.88070 0.00023 0.00000 0.01709 0.01709 0.89779 D21 2.99472 0.00030 0.00000 0.01714 0.01714 3.01186 D22 2.91357 0.00010 0.00000 -0.02913 -0.02914 2.88443 D23 -1.26625 0.00005 0.00000 -0.03079 -0.03079 -1.29705 D24 0.84716 0.00004 0.00000 -0.03013 -0.03013 0.81702 D25 -1.05902 -0.00003 0.00000 -0.01564 -0.01563 -1.07465 D26 1.04434 -0.00008 0.00000 -0.01730 -0.01729 1.02705 D27 -3.12543 -0.00009 0.00000 -0.01664 -0.01663 3.14113 D28 1.20790 -0.00022 0.00000 -0.01280 -0.01280 1.19510 D29 -2.97192 -0.00027 0.00000 -0.01445 -0.01446 -2.98638 D30 -0.85851 -0.00028 0.00000 -0.01379 -0.01380 -0.87231 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.173384 0.001800 NO RMS Displacement 0.042046 0.001200 NO Predicted change in Energy= 3.150933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173687 -0.194230 -0.054886 2 6 0 0.003648 -0.017428 1.410564 3 6 0 1.457474 -0.062360 1.908993 4 1 0 1.462905 -0.223110 2.995144 5 1 0 1.986532 -0.902935 1.444752 6 1 0 2.010933 0.858285 1.689467 7 6 0 -0.750976 1.180559 2.009007 8 1 0 -0.783673 1.086506 3.102251 9 1 0 -0.279039 2.139662 1.761344 10 1 0 -1.784076 1.196640 1.642635 11 8 0 -0.657376 -1.223285 1.532461 12 7 0 0.461742 1.282800 -1.242564 13 7 0 1.607993 1.577129 -1.031121 14 7 0 2.722905 1.879676 -0.840242 15 1 0 0.432382 -0.956458 -0.528872 16 1 0 -1.181741 -0.080608 -0.428360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486691 0.000000 3 C 2.556344 1.537550 0.000000 4 H 3.461496 2.163938 1.097996 0.000000 5 H 2.723550 2.171893 1.096352 1.772022 0.000000 6 H 2.987159 2.207680 1.096401 1.781725 1.778307 7 C 2.546166 1.537129 2.536160 2.800719 3.486156 8 H 3.461196 2.168029 2.786844 2.602630 3.791994 9 H 2.959195 2.203632 2.808234 3.184231 3.806630 10 H 2.722029 2.173424 3.487646 3.793133 4.320284 11 O 1.952582 1.380544 2.441744 2.763220 2.664688 12 N 1.998991 2.989905 3.568367 4.607414 3.784717 13 N 2.695391 3.328417 3.369696 4.412791 3.524763 14 N 3.648029 4.007429 3.595985 4.551868 3.675101 15 H 1.083040 2.197045 2.791668 3.744125 2.512656 16 H 1.081001 2.188785 3.525479 4.328376 3.771302 6 7 8 9 10 6 H 0.000000 7 C 2.798948 0.000000 8 H 3.139724 1.097769 0.000000 9 H 2.625084 1.097242 1.778152 0.000000 10 H 3.810350 1.096258 1.772967 1.780033 0.000000 11 O 3.387839 2.452412 2.795590 3.391892 2.671633 12 N 3.343204 3.471866 4.524047 3.210363 3.657252 13 N 2.842657 3.868383 4.800578 3.416898 4.335882 14 N 2.819499 4.546960 5.335585 3.980893 5.190770 15 H 3.272024 3.522501 4.340224 3.916269 3.776765 16 H 3.944601 2.777924 3.739763 3.246424 2.506629 11 12 13 14 15 11 O 0.000000 12 N 3.903030 0.000000 13 N 4.421104 1.202177 0.000000 14 N 5.165693 2.372970 1.170896 0.000000 15 H 2.346883 2.350423 2.837847 3.658839 0.000000 16 H 2.329267 2.285354 3.300610 4.388464 1.839186 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308265 -1.006505 0.545376 2 6 0 -1.144701 0.106358 0.023685 3 6 0 -0.708858 1.516607 0.454145 4 1 0 -1.533511 2.219831 0.278021 5 1 0 -0.484376 1.527801 1.527211 6 1 0 0.175288 1.872438 -0.087857 7 6 0 -1.421149 0.048391 -1.487269 8 1 0 -2.240864 0.734044 -1.738355 9 1 0 -0.544663 0.328395 -2.085022 10 1 0 -1.729755 -0.963246 -1.775602 11 8 0 -2.152632 -0.420873 0.805993 12 7 0 1.550220 -1.173800 -0.171569 13 7 0 2.172502 -0.150306 -0.069320 14 7 0 2.795555 0.837012 0.020152 15 1 0 0.001768 -0.936795 1.580748 16 1 0 -0.552938 -1.994926 0.182440 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4086791 1.2622409 1.1727023 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 362.0349179025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.308265 -1.006505 0.545376 2 C 2 1.9255 1.100 -1.144701 0.106358 0.023685 3 C 3 1.9255 1.100 -0.708858 1.516607 0.454145 4 H 4 1.4430 1.100 -1.533511 2.219831 0.278021 5 H 5 1.4430 1.100 -0.484376 1.527801 1.527211 6 H 6 1.4430 1.100 0.175288 1.872438 -0.087857 7 C 7 1.9255 1.100 -1.421149 0.048391 -1.487269 8 H 8 1.4430 1.100 -2.240864 0.734044 -1.738355 9 H 9 1.4430 1.100 -0.544663 0.328395 -2.085022 10 H 10 1.4430 1.100 -1.729755 -0.963246 -1.775602 11 O 11 1.7500 1.100 -2.152632 -0.420873 0.805993 12 N 12 1.8300 1.100 1.550220 -1.173800 -0.171569 13 N 13 1.8300 1.100 2.172502 -0.150306 -0.069320 14 N 14 1.8300 1.100 2.795555 0.837012 0.020152 15 H 15 1.4430 1.100 0.001768 -0.936795 1.580748 16 H 16 1.4430 1.100 -0.552938 -1.994926 0.182440 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999722 0.022465 -0.007191 -0.000225 Ang= 2.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5589675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1355 336. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1362. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 1314 1230. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -396.712921497 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000246038 0.000296768 -0.000083337 2 6 -0.000291842 -0.000228667 0.000349840 3 6 -0.000083177 0.000114662 -0.000305534 4 1 -0.000204408 0.000100703 -0.000035529 5 1 -0.000021138 -0.000025548 0.000014544 6 1 0.000246595 0.000075774 -0.000067187 7 6 0.000072090 -0.000142448 -0.000028807 8 1 -0.000019223 -0.000012501 0.000012226 9 1 0.000076795 -0.000060471 0.000013527 10 1 0.000003841 -0.000074740 -0.000073118 11 8 0.000034886 0.000045776 -0.000017362 12 7 0.000302848 -0.000330705 0.000878309 13 7 -0.000228127 -0.000010069 -0.000623331 14 7 0.000144322 0.000068866 -0.000045012 15 1 0.000117873 0.000162007 0.000152937 16 1 0.000094702 0.000020593 -0.000142165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878309 RMS 0.000216005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349140 RMS 0.000206919 Search for a saddle point. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00496 0.00277 0.00349 0.01108 0.02094 Eigenvalues --- 0.04027 0.05142 0.05233 0.05374 0.05447 Eigenvalues --- 0.05706 0.05725 0.07206 0.09280 0.12379 Eigenvalues --- 0.13673 0.15917 0.15973 0.15999 0.16000 Eigenvalues --- 0.16011 0.16034 0.17756 0.20056 0.21884 Eigenvalues --- 0.24093 0.24182 0.26133 0.28617 0.28722 Eigenvalues --- 0.33770 0.33781 0.33944 0.33962 0.34106 Eigenvalues --- 0.34148 0.34713 0.35625 0.35916 0.49065 Eigenvalues --- 1.02612 1.19925 Eigenvectors required to have negative eigenvalues: D11 D10 D12 R2 D8 1 -0.49213 -0.46902 -0.46308 -0.34816 -0.16348 A9 D4 D9 D14 D24 1 0.14405 0.14074 -0.11397 -0.09213 0.08874 RFO step: Lambda0=6.525859199D-06 Lambda=-2.55343784D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539278 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00004926 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80944 -0.00019 0.00000 0.00156 0.00156 2.81100 R2 3.77754 -0.00024 0.00000 -0.02195 -0.02195 3.75559 R3 2.04665 -0.00012 0.00000 -0.00026 -0.00026 2.04639 R4 2.04280 -0.00004 0.00000 0.00010 0.00010 2.04290 R5 2.90555 -0.00020 0.00000 -0.00010 -0.00010 2.90545 R6 2.90475 -0.00033 0.00000 -0.00084 -0.00084 2.90391 R7 2.60885 -0.00006 0.00000 -0.00089 -0.00089 2.60796 R8 2.07491 -0.00005 0.00000 -0.00005 -0.00005 2.07486 R9 2.07180 0.00001 0.00000 -0.00002 -0.00002 2.07179 R10 2.07190 0.00020 0.00000 0.00063 0.00063 2.07253 R11 2.07448 0.00002 0.00000 0.00014 0.00014 2.07462 R12 2.07349 -0.00003 0.00000 -0.00002 -0.00002 2.07347 R13 2.07163 0.00002 0.00000 0.00008 0.00008 2.07171 R14 2.27179 -0.00017 0.00000 0.00019 0.00019 2.27197 R15 2.21267 0.00015 0.00000 -0.00030 -0.00030 2.21237 A1 2.04864 0.00040 0.00000 0.00560 0.00560 2.05424 A2 2.03570 -0.00011 0.00000 -0.00327 -0.00329 2.03241 A3 2.02560 0.00004 0.00000 -0.00174 -0.00176 2.02384 A4 1.65300 -0.00022 0.00000 0.00139 0.00139 1.65440 A5 1.58429 -0.00018 0.00000 0.00376 0.00376 1.58805 A6 2.03153 0.00006 0.00000 -0.00189 -0.00191 2.02962 A7 2.01402 -0.00019 0.00000 -0.00339 -0.00340 2.01061 A8 2.00192 0.00006 0.00000 -0.00270 -0.00272 1.99920 A9 1.49677 0.00005 0.00000 0.00890 0.00891 1.50568 A10 1.93989 0.00008 0.00000 -0.00187 -0.00189 1.93800 A11 1.98078 0.00005 0.00000 0.00146 0.00147 1.98224 A12 1.99469 -0.00007 0.00000 -0.00026 -0.00026 1.99443 A13 1.90671 -0.00033 0.00000 -0.00232 -0.00232 1.90439 A14 1.91923 -0.00002 0.00000 -0.00069 -0.00069 1.91854 A15 1.96911 0.00027 0.00000 0.00232 0.00232 1.97143 A16 1.87994 0.00014 0.00000 0.00001 0.00001 1.87994 A17 1.89494 0.00004 0.00000 0.00053 0.00053 1.89548 A18 1.89169 -0.00009 0.00000 0.00009 0.00009 1.89178 A19 1.91301 0.00003 0.00000 0.00025 0.00025 1.91326 A20 1.96299 -0.00008 0.00000 -0.00022 -0.00022 1.96277 A21 1.92193 -0.00013 0.00000 -0.00124 -0.00124 1.92070 A22 1.88861 0.00003 0.00000 0.00057 0.00057 1.88918 A23 1.88180 0.00005 0.00000 -0.00002 -0.00002 1.88178 A24 1.89344 0.00011 0.00000 0.00068 0.00068 1.89413 A25 1.96004 0.00135 0.00000 0.00854 0.00854 1.96858 A26 3.16033 0.00016 0.00000 0.00150 0.00150 3.16183 A27 3.14183 -0.00004 0.00000 -0.00056 -0.00056 3.14127 D1 -1.20947 0.00011 0.00000 0.01114 0.01114 -1.19834 D2 1.07940 0.00009 0.00000 0.00206 0.00207 1.08146 D3 3.08349 0.00005 0.00000 0.00562 0.00563 3.08912 D4 0.73302 0.00003 0.00000 0.01469 0.01468 0.74770 D5 3.02189 0.00002 0.00000 0.00561 0.00561 3.02750 D6 -1.25720 -0.00002 0.00000 0.00917 0.00917 -1.24803 D7 -3.05382 0.00005 0.00000 0.00376 0.00376 -3.05006 D8 -0.76495 0.00003 0.00000 -0.00531 -0.00531 -0.77025 D9 1.23915 -0.00001 0.00000 -0.00175 -0.00175 1.23740 D10 0.93065 0.00021 0.00000 -0.01242 -0.01243 0.91822 D11 -1.22164 0.00031 0.00000 -0.01186 -0.01186 -1.23350 D12 3.02704 0.00028 0.00000 -0.01041 -0.01040 3.01665 D13 -2.85005 -0.00003 0.00000 -0.01059 -0.01059 -2.86065 D14 -0.79033 -0.00008 0.00000 -0.01237 -0.01237 -0.80270 D15 1.32374 -0.00003 0.00000 -0.01117 -0.01117 1.31257 D16 1.11510 -0.00002 0.00000 -0.00147 -0.00147 1.11362 D17 -3.10837 -0.00007 0.00000 -0.00325 -0.00325 -3.11162 D18 -0.99429 -0.00002 0.00000 -0.00205 -0.00205 -0.99635 D19 -1.16193 -0.00004 0.00000 -0.00070 -0.00070 -1.16264 D20 0.89779 -0.00009 0.00000 -0.00248 -0.00248 0.89531 D21 3.01186 -0.00004 0.00000 -0.00128 -0.00128 3.01058 D22 2.88443 0.00004 0.00000 0.00249 0.00249 2.88692 D23 -1.29705 0.00005 0.00000 0.00325 0.00325 -1.29380 D24 0.81702 0.00004 0.00000 0.00311 0.00310 0.82013 D25 -1.07465 -0.00010 0.00000 -0.00691 -0.00691 -1.08156 D26 1.02705 -0.00009 0.00000 -0.00615 -0.00615 1.02090 D27 3.14113 -0.00010 0.00000 -0.00630 -0.00629 3.13483 D28 1.19510 -0.00002 0.00000 -0.00680 -0.00679 1.18831 D29 -2.98638 -0.00001 0.00000 -0.00604 -0.00604 -2.99241 D30 -0.87231 -0.00002 0.00000 -0.00618 -0.00618 -0.87849 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.019701 0.001800 NO RMS Displacement 0.005378 0.001200 NO Predicted change in Energy=-9.513381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173555 -0.190699 -0.056284 2 6 0 0.001808 -0.020248 1.410992 3 6 0 1.457024 -0.061441 1.905510 4 1 0 1.463122 -0.217016 2.992385 5 1 0 1.984425 -0.905003 1.444841 6 1 0 2.011406 0.857728 1.680534 7 6 0 -0.750234 1.179156 2.008707 8 1 0 -0.785024 1.084868 3.101940 9 1 0 -0.275548 2.137009 1.761509 10 1 0 -1.782698 1.196785 1.640494 11 8 0 -0.658909 -1.225108 1.538890 12 7 0 0.466463 1.272374 -1.239269 13 7 0 1.609974 1.576725 -1.026616 14 7 0 2.721911 1.889772 -0.836290 15 1 0 0.427700 -0.957946 -0.527985 16 1 0 -1.181918 -0.076116 -0.428787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487516 0.000000 3 C 2.554238 1.537498 0.000000 4 H 3.460316 2.162166 1.097970 0.000000 5 H 2.724057 2.171338 1.096342 1.771997 0.000000 6 H 2.981575 2.209520 1.096734 1.782315 1.778623 7 C 2.544259 1.536685 2.534111 2.795687 3.484254 8 H 3.460542 2.167878 2.787876 2.600205 3.791492 9 H 2.955165 2.203077 2.802807 3.174817 3.802841 10 H 2.719100 2.172165 3.485565 3.789695 4.318218 11 O 1.962180 1.380071 2.442480 2.762592 2.664307 12 N 1.987375 2.985072 3.556671 4.595488 3.774868 13 N 2.691896 3.328430 3.362193 4.403571 3.522398 14 N 3.649725 4.012158 3.595085 4.547731 3.682148 15 H 1.082902 2.195516 2.790184 3.743539 2.513611 16 H 1.081057 2.188404 3.523233 4.326720 3.771374 6 7 8 9 10 6 H 0.000000 7 C 2.799584 0.000000 8 H 3.145157 1.097843 0.000000 9 H 2.621693 1.097231 1.778573 0.000000 10 H 3.809434 1.096300 1.773049 1.780496 0.000000 11 O 3.389521 2.451440 2.791957 3.391218 2.671851 12 N 3.329268 3.469638 4.521889 3.209804 3.654787 13 N 2.829622 3.865466 4.798220 3.412148 4.332211 14 N 2.811464 4.544753 5.334428 3.974223 5.187117 15 H 3.268387 3.519878 4.338219 3.913450 3.772402 16 H 3.939368 2.775507 3.737840 3.242966 2.502626 11 12 13 14 15 11 O 0.000000 12 N 3.901544 0.000000 13 N 4.424920 1.202277 0.000000 14 N 5.174351 2.372893 1.170737 0.000000 15 H 2.350333 2.341314 2.840943 3.669871 0.000000 16 H 2.337835 2.278698 3.299082 4.389836 1.838024 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307000 -1.011711 0.534802 2 6 0 -1.146127 0.105824 0.025207 3 6 0 -0.702797 1.510716 0.465246 4 1 0 -1.523673 2.218335 0.289246 5 1 0 -0.484081 1.514080 1.539545 6 1 0 0.186132 1.865939 -0.069961 7 6 0 -1.418671 0.061560 -1.486468 8 1 0 -2.238100 0.749098 -1.733624 9 1 0 -0.540472 0.346693 -2.079243 10 1 0 -1.726585 -0.947834 -1.783431 11 8 0 -2.159318 -0.421171 0.800008 12 7 0 1.544648 -1.171930 -0.169034 13 7 0 2.171080 -0.150677 -0.068556 14 7 0 2.799540 0.833204 0.018869 15 1 0 -0.004386 -0.953109 1.572909 16 1 0 -0.553609 -1.996342 0.162820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4192677 1.2621628 1.1727394 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 362.1507609036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.307000 -1.011711 0.534802 2 C 2 1.9255 1.100 -1.146127 0.105824 0.025207 3 C 3 1.9255 1.100 -0.702797 1.510716 0.465246 4 H 4 1.4430 1.100 -1.523673 2.218335 0.289246 5 H 5 1.4430 1.100 -0.484081 1.514080 1.539545 6 H 6 1.4430 1.100 0.186132 1.865939 -0.069961 7 C 7 1.9255 1.100 -1.418671 0.061560 -1.486468 8 H 8 1.4430 1.100 -2.238100 0.749098 -1.733624 9 H 9 1.4430 1.100 -0.540472 0.346693 -2.079243 10 H 10 1.4430 1.100 -1.726585 -0.947834 -1.783431 11 O 11 1.7500 1.100 -2.159318 -0.421171 0.800008 12 N 12 1.8300 1.100 1.544648 -1.171930 -0.169034 13 N 13 1.8300 1.100 2.171080 -0.150677 -0.068556 14 N 14 1.8300 1.100 2.799540 0.833204 0.018869 15 H 15 1.4430 1.100 -0.004386 -0.953109 1.572909 16 H 16 1.4430 1.100 -0.553609 -1.996342 0.162820 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003251 0.000296 0.000829 Ang= -0.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5581488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1341 1196. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1157 1138. Error on total polarization charges = 0.00688 SCF Done: E(RB3LYP) = -396.712946837 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000492791 0.001357787 -0.001333300 2 6 -0.000378800 -0.000588078 0.000015833 3 6 0.000037725 -0.000154610 0.000004335 4 1 0.000039041 0.000097187 0.000008209 5 1 0.000061652 -0.000047347 0.000022209 6 1 0.000031018 -0.000048613 -0.000007149 7 6 -0.000209369 -0.000003553 0.000042895 8 1 0.000015472 0.000009787 -0.000036357 9 1 0.000004735 0.000039788 0.000051343 10 1 -0.000039632 0.000047851 0.000001246 11 8 0.000196477 0.000364078 0.000394213 12 7 -0.000521631 -0.000632368 0.001155351 13 7 0.000654609 0.000005502 -0.000346109 14 7 -0.000368916 -0.000048140 -0.000109584 15 1 0.000082994 -0.000149197 0.000175119 16 1 -0.000098169 -0.000250072 -0.000038253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357787 RMS 0.000398461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977176 RMS 0.000202173 Search for a saddle point. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01561 0.00205 0.00352 0.00752 0.01755 Eigenvalues --- 0.04068 0.05065 0.05247 0.05375 0.05470 Eigenvalues --- 0.05716 0.05736 0.06874 0.09275 0.12375 Eigenvalues --- 0.13667 0.15938 0.15962 0.15999 0.16000 Eigenvalues --- 0.16012 0.16035 0.17754 0.19896 0.21795 Eigenvalues --- 0.23739 0.24116 0.26132 0.28621 0.28722 Eigenvalues --- 0.33770 0.33781 0.33945 0.33961 0.34105 Eigenvalues --- 0.34147 0.34663 0.35624 0.35915 0.49013 Eigenvalues --- 1.02596 1.19859 Eigenvectors required to have negative eigenvalues: R2 D4 D11 A9 D10 1 -0.60114 0.25452 -0.23313 0.22583 -0.21833 D8 D12 D14 D15 D6 1 -0.19660 -0.19653 -0.17163 -0.16415 0.16027 RFO step: Lambda0=5.313572047D-05 Lambda=-7.71403690D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705010 RMS(Int)= 0.00078636 Iteration 2 RMS(Cart)= 0.00116894 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81100 0.00041 0.00000 -0.00302 -0.00302 2.80798 R2 3.75559 -0.00098 0.00000 0.01624 0.01624 3.77183 R3 2.04639 0.00007 0.00000 -0.00028 -0.00028 2.04611 R4 2.04290 0.00008 0.00000 -0.00016 -0.00016 2.04274 R5 2.90545 0.00016 0.00000 -0.00078 -0.00078 2.90467 R6 2.90391 0.00020 0.00000 -0.00057 -0.00057 2.90335 R7 2.60796 -0.00037 0.00000 0.00165 0.00165 2.60961 R8 2.07486 -0.00001 0.00000 0.00010 0.00010 2.07496 R9 2.07179 0.00006 0.00000 0.00002 0.00002 2.07181 R10 2.07253 -0.00003 0.00000 -0.00015 -0.00015 2.07238 R11 2.07462 -0.00004 0.00000 -0.00010 -0.00010 2.07452 R12 2.07347 0.00002 0.00000 -0.00002 -0.00002 2.07345 R13 2.07171 0.00004 0.00000 -0.00006 -0.00006 2.07164 R14 2.27197 0.00020 0.00000 -0.00065 -0.00065 2.27132 R15 2.21237 -0.00037 0.00000 0.00061 0.00061 2.21298 A1 2.05424 0.00013 0.00000 -0.00753 -0.00752 2.04671 A2 2.03241 -0.00012 0.00000 0.00181 0.00178 2.03419 A3 2.02384 -0.00006 0.00000 0.00375 0.00373 2.02757 A4 1.65440 0.00008 0.00000 -0.00344 -0.00344 1.65095 A5 1.58805 0.00002 0.00000 -0.00056 -0.00054 1.58750 A6 2.02962 0.00004 0.00000 0.00214 0.00212 2.03174 A7 2.01061 -0.00015 0.00000 0.00063 0.00062 2.01124 A8 1.99920 -0.00013 0.00000 0.00246 0.00246 2.00165 A9 1.50568 0.00031 0.00000 -0.00736 -0.00736 1.49833 A10 1.93800 0.00026 0.00000 0.00077 0.00076 1.93877 A11 1.98224 -0.00015 0.00000 0.00307 0.00307 1.98531 A12 1.99443 -0.00017 0.00000 -0.00096 -0.00096 1.99347 A13 1.90439 0.00003 0.00000 0.00093 0.00093 1.90532 A14 1.91854 0.00006 0.00000 0.00127 0.00127 1.91981 A15 1.97143 0.00004 0.00000 -0.00104 -0.00104 1.97038 A16 1.87994 -0.00002 0.00000 0.00024 0.00024 1.88018 A17 1.89548 -0.00006 0.00000 -0.00108 -0.00108 1.89439 A18 1.89178 -0.00005 0.00000 -0.00029 -0.00029 1.89149 A19 1.91326 -0.00004 0.00000 -0.00145 -0.00145 1.91180 A20 1.96277 0.00006 0.00000 0.00013 0.00013 1.96290 A21 1.92070 0.00007 0.00000 0.00142 0.00142 1.92212 A22 1.88918 -0.00003 0.00000 0.00027 0.00027 1.88945 A23 1.88178 -0.00001 0.00000 -0.00032 -0.00032 1.88146 A24 1.89413 -0.00004 0.00000 -0.00007 -0.00008 1.89405 A25 1.96858 0.00079 0.00000 -0.00493 -0.00493 1.96365 A26 3.16183 0.00015 0.00000 -0.00258 -0.00258 3.15924 A27 3.14127 0.00004 0.00000 0.00030 0.00030 3.14157 D1 -1.19834 -0.00008 0.00000 0.01241 0.01240 -1.18593 D2 1.08146 0.00003 0.00000 0.01668 0.01668 1.09814 D3 3.08912 -0.00004 0.00000 0.01248 0.01247 3.10159 D4 0.74770 0.00002 0.00000 0.00356 0.00356 0.75126 D5 3.02750 0.00013 0.00000 0.00784 0.00783 3.03534 D6 -1.24803 0.00007 0.00000 0.00364 0.00363 -1.24440 D7 -3.05006 -0.00016 0.00000 0.01552 0.01553 -3.03453 D8 -0.77025 -0.00005 0.00000 0.01979 0.01980 -0.75045 D9 1.23740 -0.00012 0.00000 0.01559 0.01559 1.25300 D10 0.91822 0.00025 0.00000 0.06919 0.06920 0.98742 D11 -1.23350 0.00029 0.00000 0.07268 0.07267 -1.16083 D12 3.01665 0.00025 0.00000 0.07079 0.07080 3.08745 D13 -2.86065 -0.00014 0.00000 -0.00279 -0.00279 -2.86343 D14 -0.80270 -0.00012 0.00000 -0.00120 -0.00120 -0.80390 D15 1.31257 -0.00012 0.00000 -0.00138 -0.00138 1.31119 D16 1.11362 -0.00007 0.00000 -0.00772 -0.00772 1.10590 D17 -3.11162 -0.00005 0.00000 -0.00614 -0.00614 -3.11775 D18 -0.99635 -0.00005 0.00000 -0.00632 -0.00631 -1.00266 D19 -1.16264 0.00007 0.00000 -0.00977 -0.00977 -1.17241 D20 0.89531 0.00010 0.00000 -0.00819 -0.00819 0.88712 D21 3.01058 0.00010 0.00000 -0.00836 -0.00837 3.00221 D22 2.88692 0.00010 0.00000 -0.03001 -0.03001 2.85691 D23 -1.29380 0.00007 0.00000 -0.03059 -0.03059 -1.32439 D24 0.82013 0.00010 0.00000 -0.02960 -0.02960 0.79053 D25 -1.08156 0.00002 0.00000 -0.02603 -0.02603 -1.10759 D26 1.02090 -0.00002 0.00000 -0.02661 -0.02661 0.99430 D27 3.13483 0.00002 0.00000 -0.02562 -0.02561 3.10922 D28 1.18831 -0.00012 0.00000 -0.02185 -0.02185 1.16646 D29 -2.99241 -0.00015 0.00000 -0.02242 -0.02243 -3.01484 D30 -0.87849 -0.00012 0.00000 -0.02143 -0.02143 -0.89992 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.157010 0.001800 NO RMS Displacement 0.036920 0.001200 NO Predicted change in Energy=-1.269432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175923 -0.178158 -0.052196 2 6 0 0.000714 -0.015467 1.414188 3 6 0 1.456872 -0.041199 1.905686 4 1 0 1.467938 -0.201028 2.991957 5 1 0 1.995046 -0.875203 1.440071 6 1 0 1.998387 0.886345 1.684158 7 6 0 -0.768311 1.165529 2.026011 8 1 0 -0.822367 1.043455 3.115652 9 1 0 -0.293666 2.131221 1.811429 10 1 0 -1.794133 1.188302 1.640046 11 8 0 -0.645431 -1.230831 1.525539 12 7 0 0.469314 1.305448 -1.221158 13 7 0 1.633388 1.551950 -1.051430 14 7 0 2.766423 1.806686 -0.900686 15 1 0 0.430565 -0.936270 -0.531564 16 1 0 -1.182870 -0.059939 -0.427131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485917 0.000000 3 C 2.553052 1.537085 0.000000 4 H 3.459721 2.162530 1.098023 0.000000 5 H 2.725039 2.171906 1.096353 1.772204 0.000000 6 H 2.979214 2.208359 1.096655 1.781599 1.778382 7 C 2.544673 1.536385 2.534188 2.793088 3.484832 8 H 3.456224 2.166508 2.799183 2.609509 3.798241 9 H 2.969881 2.202892 2.791537 3.152187 3.796669 10 H 2.710996 2.172912 3.485868 3.794603 4.319250 11 O 1.953921 1.380946 2.445284 2.770778 2.665689 12 N 1.995968 2.984870 3.544838 4.584437 3.763673 13 N 2.695431 3.346894 3.363602 4.410135 3.497062 14 N 3.649238 4.040796 3.606290 4.568331 3.642347 15 H 1.082754 2.195132 2.791889 3.745922 2.517672 16 H 1.080970 2.189361 3.522871 4.328609 3.774950 6 7 8 9 10 6 H 0.000000 7 C 2.801682 0.000000 8 H 3.167098 1.097790 0.000000 9 H 2.611402 1.097221 1.778696 0.000000 10 H 3.804778 1.096266 1.772773 1.780413 0.000000 11 O 3.390778 2.451145 2.780673 3.392472 2.680454 12 N 3.309769 3.477843 4.532659 3.234289 3.650123 13 N 2.838961 3.922770 4.863525 3.499294 4.373121 14 N 2.849268 4.633679 5.439936 4.101833 5.257032 15 H 3.269468 3.520803 4.334898 3.927294 3.765499 16 H 3.933623 2.773362 3.728103 3.256228 2.490977 11 12 13 14 15 11 O 0.000000 12 N 3.901245 0.000000 13 N 4.424665 1.201932 0.000000 14 N 5.172410 2.372900 1.171060 0.000000 15 H 2.340130 2.345707 2.812167 3.621642 0.000000 16 H 2.339390 2.285710 3.304428 4.393798 1.839032 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300249 -0.985179 0.563251 2 6 0 -1.151691 0.108895 0.028462 3 6 0 -0.689963 1.531500 0.382906 4 1 0 -1.512940 2.234331 0.197453 5 1 0 -0.435689 1.588732 1.447828 6 1 0 0.182018 1.854329 -0.198543 7 6 0 -1.482498 -0.008208 -1.467310 8 1 0 -2.327475 0.649608 -1.709042 9 1 0 -0.635816 0.270620 -2.107060 10 1 0 -1.777988 -1.035856 -1.709021 11 8 0 -2.133891 -0.381912 0.865959 12 7 0 1.539007 -1.164462 -0.190994 13 7 0 2.183012 -0.155939 -0.077943 14 7 0 2.826538 0.817204 0.023289 15 1 0 0.035776 -0.880473 1.587204 16 1 0 -0.550261 -1.985665 0.239188 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4342121 1.2500416 1.1655068 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.7955476409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.300249 -0.985179 0.563251 2 C 2 1.9255 1.100 -1.151691 0.108895 0.028462 3 C 3 1.9255 1.100 -0.689963 1.531500 0.382906 4 H 4 1.4430 1.100 -1.512940 2.234331 0.197453 5 H 5 1.4430 1.100 -0.435689 1.588732 1.447828 6 H 6 1.4430 1.100 0.182018 1.854329 -0.198543 7 C 7 1.9255 1.100 -1.482498 -0.008208 -1.467310 8 H 8 1.4430 1.100 -2.327475 0.649608 -1.709042 9 H 9 1.4430 1.100 -0.635816 0.270620 -2.107060 10 H 10 1.4430 1.100 -1.777988 -1.035856 -1.709021 11 O 11 1.7500 1.100 -2.133891 -0.381912 0.865959 12 N 12 1.8300 1.100 1.539007 -1.164462 -0.190994 13 N 13 1.8300 1.100 2.183012 -0.155939 -0.077943 14 N 14 1.8300 1.100 2.826538 0.817204 0.023289 15 H 15 1.4430 1.100 0.035776 -0.880473 1.587204 16 H 16 1.4430 1.100 -0.550261 -1.985665 0.239188 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999794 0.019231 -0.006417 0.000770 Ang= 2.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1340 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-13 for 1167 1147. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.712965383 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000410569 0.000359262 -0.000721205 2 6 -0.000010058 -0.000274554 -0.000103183 3 6 0.000076147 -0.000332220 0.000264008 4 1 0.000046767 0.000054883 0.000056975 5 1 -0.000052174 0.000019098 0.000075135 6 1 0.000022100 -0.000061917 -0.000044608 7 6 -0.000146684 -0.000054280 -0.000024730 8 1 0.000128785 0.000064060 -0.000023688 9 1 -0.000089343 0.000017084 -0.000072232 10 1 -0.000081348 -0.000047254 0.000055230 11 8 -0.000162659 0.000626159 0.000196491 12 7 -0.000508855 -0.000127397 0.000743822 13 7 0.000543895 -0.000127758 -0.000332417 14 7 -0.000291051 0.000055214 -0.000053313 15 1 0.000201712 0.000048711 0.000089536 16 1 -0.000087803 -0.000219090 -0.000105821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743822 RMS 0.000254206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754004 RMS 0.000178289 Search for a saddle point. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01234 0.00161 0.00385 0.00666 0.01599 Eigenvalues --- 0.03984 0.05020 0.05263 0.05376 0.05475 Eigenvalues --- 0.05711 0.05725 0.06763 0.09319 0.12375 Eigenvalues --- 0.13674 0.15920 0.15961 0.15999 0.16000 Eigenvalues --- 0.16011 0.16037 0.17761 0.19875 0.21796 Eigenvalues --- 0.23741 0.24122 0.26132 0.28613 0.28727 Eigenvalues --- 0.33770 0.33782 0.33945 0.33962 0.34105 Eigenvalues --- 0.34149 0.34630 0.35623 0.35914 0.49014 Eigenvalues --- 1.02592 1.19843 Eigenvectors required to have negative eigenvalues: R2 D4 D11 A9 D10 1 -0.57249 0.27294 -0.23114 0.22070 -0.21678 D12 D14 D8 D15 D13 1 -0.19325 -0.19123 -0.18689 -0.18345 -0.17361 RFO step: Lambda0=5.284141143D-06 Lambda=-4.84431285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01301351 RMS(Int)= 0.00012712 Iteration 2 RMS(Cart)= 0.00023966 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80798 0.00034 0.00000 -0.00019 -0.00019 2.80779 R2 3.77183 -0.00042 0.00000 0.00266 0.00266 3.77450 R3 2.04611 0.00003 0.00000 0.00021 0.00021 2.04632 R4 2.04274 0.00010 0.00000 0.00023 0.00023 2.04297 R5 2.90467 0.00021 0.00000 0.00103 0.00103 2.90570 R6 2.90335 0.00003 0.00000 0.00030 0.00030 2.90364 R7 2.60961 -0.00046 0.00000 -0.00112 -0.00112 2.60849 R8 2.07496 0.00004 0.00000 0.00012 0.00012 2.07509 R9 2.07181 -0.00006 0.00000 -0.00020 -0.00020 2.07161 R10 2.07238 -0.00004 0.00000 -0.00018 -0.00018 2.07219 R11 2.07452 -0.00002 0.00000 -0.00011 -0.00011 2.07441 R12 2.07345 -0.00002 0.00000 -0.00013 -0.00013 2.07332 R13 2.07164 0.00005 0.00000 0.00008 0.00008 2.07172 R14 2.27132 0.00016 0.00000 0.00007 0.00007 2.27139 R15 2.21298 -0.00028 0.00000 -0.00003 -0.00003 2.21295 A1 2.04671 0.00008 0.00000 -0.00276 -0.00276 2.04395 A2 2.03419 -0.00005 0.00000 0.00068 0.00068 2.03487 A3 2.02757 0.00000 0.00000 0.00038 0.00038 2.02794 A4 1.65095 0.00012 0.00000 0.00272 0.00272 1.65368 A5 1.58750 -0.00015 0.00000 -0.00137 -0.00137 1.58613 A6 2.03174 0.00002 0.00000 -0.00020 -0.00020 2.03154 A7 2.01124 0.00003 0.00000 0.00053 0.00053 2.01177 A8 2.00165 -0.00018 0.00000 -0.00076 -0.00076 2.00090 A9 1.49833 0.00019 0.00000 -0.00021 -0.00021 1.49812 A10 1.93877 0.00022 0.00000 -0.00014 -0.00014 1.93863 A11 1.98531 -0.00006 0.00000 0.00188 0.00188 1.98720 A12 1.99347 -0.00025 0.00000 -0.00129 -0.00129 1.99218 A13 1.90532 0.00009 0.00000 0.00212 0.00212 1.90744 A14 1.91981 -0.00004 0.00000 -0.00127 -0.00127 1.91854 A15 1.97038 0.00003 0.00000 -0.00061 -0.00061 1.96977 A16 1.88018 -0.00003 0.00000 -0.00029 -0.00029 1.87989 A17 1.89439 -0.00004 0.00000 -0.00002 -0.00002 1.89437 A18 1.89149 -0.00001 0.00000 0.00008 0.00008 1.89157 A19 1.91180 -0.00007 0.00000 0.00001 0.00001 1.91182 A20 1.96290 0.00006 0.00000 -0.00035 -0.00035 1.96255 A21 1.92212 0.00002 0.00000 -0.00019 -0.00019 1.92193 A22 1.88945 -0.00001 0.00000 0.00037 0.00037 1.88982 A23 1.88146 0.00002 0.00000 0.00010 0.00010 1.88156 A24 1.89405 -0.00002 0.00000 0.00009 0.00009 1.89414 A25 1.96365 0.00075 0.00000 -0.00171 -0.00171 1.96194 A26 3.15924 0.00024 0.00000 0.00002 0.00002 3.15926 A27 3.14157 0.00019 0.00000 0.00137 0.00137 3.14294 D1 -1.18593 -0.00034 0.00000 -0.01026 -0.01026 -1.19620 D2 1.09814 -0.00016 0.00000 -0.01070 -0.01070 1.08744 D3 3.10159 -0.00037 0.00000 -0.01233 -0.01233 3.08927 D4 0.75126 -0.00015 0.00000 -0.00812 -0.00812 0.74314 D5 3.03534 0.00003 0.00000 -0.00856 -0.00856 3.02677 D6 -1.24440 -0.00018 0.00000 -0.01019 -0.01019 -1.25459 D7 -3.03453 -0.00019 0.00000 -0.00691 -0.00691 -3.04144 D8 -0.75045 -0.00001 0.00000 -0.00735 -0.00735 -0.75780 D9 1.25300 -0.00022 0.00000 -0.00898 -0.00898 1.24402 D10 0.98742 0.00023 0.00000 0.03521 0.03520 1.02262 D11 -1.16083 0.00017 0.00000 0.03376 0.03376 -1.12707 D12 3.08745 0.00016 0.00000 0.03393 0.03393 3.12138 D13 -2.86343 -0.00010 0.00000 -0.02165 -0.02165 -2.88508 D14 -0.80390 -0.00010 0.00000 -0.02148 -0.02148 -0.82538 D15 1.31119 -0.00013 0.00000 -0.02270 -0.02270 1.28850 D16 1.10590 -0.00009 0.00000 -0.02092 -0.02091 1.08498 D17 -3.11775 -0.00009 0.00000 -0.02075 -0.02075 -3.13850 D18 -1.00266 -0.00012 0.00000 -0.02197 -0.02196 -1.02463 D19 -1.17241 0.00012 0.00000 -0.02064 -0.02064 -1.19305 D20 0.88712 0.00011 0.00000 -0.02047 -0.02047 0.86665 D21 3.00221 0.00008 0.00000 -0.02169 -0.02169 2.98052 D22 2.85691 0.00005 0.00000 0.00179 0.00179 2.85870 D23 -1.32439 0.00003 0.00000 0.00204 0.00204 -1.32235 D24 0.79053 0.00005 0.00000 0.00178 0.00178 0.79231 D25 -1.10759 0.00015 0.00000 0.00171 0.00171 -1.10588 D26 0.99430 0.00012 0.00000 0.00196 0.00196 0.99626 D27 3.10922 0.00015 0.00000 0.00170 0.00170 3.11092 D28 1.16646 0.00005 0.00000 0.00310 0.00310 1.16955 D29 -3.01484 0.00002 0.00000 0.00334 0.00334 -3.01150 D30 -0.89992 0.00005 0.00000 0.00308 0.00308 -0.89684 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.054671 0.001800 NO RMS Displacement 0.013079 0.001200 NO Predicted change in Energy=-2.177632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171333 -0.174332 -0.052151 2 6 0 0.000888 -0.016919 1.415233 3 6 0 1.455870 -0.043487 1.911854 4 1 0 1.464944 -0.184978 3.000751 5 1 0 1.989018 -0.888767 1.461284 6 1 0 2.003619 0.876524 1.675235 7 6 0 -0.770661 1.162126 2.028032 8 1 0 -0.826840 1.037710 3.117243 9 1 0 -0.296442 2.128530 1.816079 10 1 0 -1.795704 1.184523 1.639864 11 8 0 -0.647087 -1.231215 1.520051 12 7 0 0.462107 1.325638 -1.209027 13 7 0 1.632403 1.556096 -1.060617 14 7 0 2.771049 1.796230 -0.929616 15 1 0 0.442408 -0.924870 -0.534447 16 1 0 -1.178294 -0.061967 -0.429198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485818 0.000000 3 C 2.553865 1.537632 0.000000 4 H 3.463773 2.164618 1.098088 0.000000 5 H 2.732768 2.171382 1.096247 1.771985 0.000000 6 H 2.969608 2.208341 1.096557 1.781558 1.778269 7 C 2.544106 1.536541 2.534649 2.785462 3.484709 8 H 3.455979 2.166614 2.798699 2.600155 3.792436 9 H 2.968014 2.202734 2.792387 3.139784 3.801748 10 H 2.710716 2.172939 3.486362 3.789376 4.319091 11 O 1.953244 1.380352 2.446760 2.783479 2.658905 12 N 1.997377 2.983609 3.549925 4.583652 3.790199 13 N 2.695337 3.356494 3.380150 4.422000 3.530512 14 N 3.648379 4.057046 3.631557 4.591174 3.679291 15 H 1.082864 2.195579 2.790758 3.753750 2.525124 16 H 1.081093 2.189618 3.524158 4.332019 3.780131 6 7 8 9 10 6 H 0.000000 7 C 2.811168 0.000000 8 H 3.180702 1.097732 0.000000 9 H 2.622524 1.097153 1.778831 0.000000 10 H 3.811950 1.096306 1.772823 1.780446 0.000000 11 O 3.390116 2.449774 2.780531 3.390939 2.677586 12 N 3.301049 3.467709 4.523373 3.220450 3.637829 13 N 2.843326 3.933152 4.875563 3.510485 4.379792 14 N 2.867064 4.657627 5.467836 4.130226 5.275571 15 H 3.250399 3.520424 4.335614 3.923534 3.766472 16 H 3.928609 2.775347 3.729618 3.258406 2.493181 11 12 13 14 15 11 O 0.000000 12 N 3.900727 0.000000 13 N 4.430014 1.201969 0.000000 14 N 5.181693 2.372918 1.171042 0.000000 15 H 2.345593 2.349517 2.801452 3.603209 0.000000 16 H 2.334287 2.285716 3.304063 4.393248 1.839117 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294741 -0.968554 0.582146 2 6 0 -1.155145 0.109054 0.028865 3 6 0 -0.701355 1.542212 0.352045 4 1 0 -1.521156 2.239852 0.135199 5 1 0 -0.464406 1.627392 1.418984 6 1 0 0.179825 1.850018 -0.223466 7 6 0 -1.490265 -0.041191 -1.463140 8 1 0 -2.339151 0.607296 -1.715870 9 1 0 -0.646783 0.227929 -2.111105 10 1 0 -1.781529 -1.075203 -1.681937 11 8 0 -2.131108 -0.372416 0.878014 12 7 0 1.536375 -1.159258 -0.192556 13 7 0 2.189120 -0.156493 -0.078035 14 7 0 2.840666 0.811254 0.023420 15 1 0 0.051616 -0.837824 1.599761 16 1 0 -0.543635 -1.977777 0.285023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4400770 1.2440754 1.1615242 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.5882205548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.294741 -0.968554 0.582146 2 C 2 1.9255 1.100 -1.155145 0.109054 0.028865 3 C 3 1.9255 1.100 -0.701355 1.542212 0.352045 4 H 4 1.4430 1.100 -1.521156 2.239852 0.135199 5 H 5 1.4430 1.100 -0.464406 1.627392 1.418984 6 H 6 1.4430 1.100 0.179825 1.850018 -0.223466 7 C 7 1.9255 1.100 -1.490265 -0.041191 -1.463140 8 H 8 1.4430 1.100 -2.339151 0.607296 -1.715870 9 H 9 1.4430 1.100 -0.646783 0.227929 -2.111105 10 H 10 1.4430 1.100 -1.781529 -1.075203 -1.681937 11 O 11 1.7500 1.100 -2.131108 -0.372416 0.878014 12 N 12 1.8300 1.100 1.536375 -1.159258 -0.192556 13 N 13 1.8300 1.100 2.189120 -0.156493 -0.078035 14 N 14 1.8300 1.100 2.840666 0.811254 0.023420 15 H 15 1.4430 1.100 0.051616 -0.837824 1.599761 16 H 16 1.4430 1.100 -0.543635 -1.977777 0.285023 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999961 0.008763 -0.000543 -0.000661 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1360 339. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1321 1234. Error on total polarization charges = 0.00680 SCF Done: E(RB3LYP) = -396.713004660 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000214826 0.000367976 -0.000663170 2 6 -0.000326490 0.000448977 0.000037641 3 6 -0.000136961 -0.000487980 0.000050989 4 1 0.000005947 0.000036751 -0.000021992 5 1 0.000013532 0.000006696 -0.000044120 6 1 0.000026204 0.000081051 0.000019546 7 6 -0.000006232 -0.000038339 -0.000070428 8 1 0.000121121 0.000072920 0.000019590 9 1 -0.000088846 0.000089310 -0.000036664 10 1 -0.000008104 -0.000032750 0.000051534 11 8 0.000075853 -0.000065966 0.000208416 12 7 -0.000358859 -0.000308319 0.000654123 13 7 0.000411319 0.000014968 -0.000278674 14 7 -0.000208995 -0.000038306 0.000010952 15 1 0.000169160 -0.000056711 0.000076980 16 1 0.000096527 -0.000090276 -0.000014726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663170 RMS 0.000219041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501835 RMS 0.000120019 Search for a saddle point. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01312 0.00129 0.00367 0.00631 0.01510 Eigenvalues --- 0.03954 0.05000 0.05247 0.05376 0.05448 Eigenvalues --- 0.05714 0.05726 0.06675 0.09332 0.12376 Eigenvalues --- 0.13661 0.15905 0.15958 0.15998 0.16000 Eigenvalues --- 0.16008 0.16038 0.17758 0.19785 0.21779 Eigenvalues --- 0.23540 0.24111 0.26131 0.28612 0.28726 Eigenvalues --- 0.33770 0.33782 0.33944 0.33960 0.34105 Eigenvalues --- 0.34149 0.34623 0.35622 0.35914 0.49004 Eigenvalues --- 1.02589 1.19837 Eigenvectors required to have negative eigenvalues: R2 D4 A9 D14 D15 1 -0.59041 0.27586 0.22971 -0.22771 -0.22154 D13 D8 D28 D29 D30 1 -0.20831 -0.19402 -0.18945 -0.17847 -0.17103 RFO step: Lambda0=7.175083754D-06 Lambda=-4.69536301D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03141260 RMS(Int)= 0.00083092 Iteration 2 RMS(Cart)= 0.00145159 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80779 0.00018 0.00000 -0.00162 -0.00162 2.80617 R2 3.77450 -0.00050 0.00000 -0.00130 -0.00130 3.77319 R3 2.04632 0.00010 0.00000 0.00062 0.00062 2.04694 R4 2.04297 -0.00009 0.00000 -0.00079 -0.00079 2.04218 R5 2.90570 -0.00008 0.00000 -0.00042 -0.00042 2.90528 R6 2.90364 0.00003 0.00000 -0.00018 -0.00018 2.90346 R7 2.60849 0.00004 0.00000 -0.00043 -0.00043 2.60806 R8 2.07509 -0.00003 0.00000 -0.00027 -0.00027 2.07482 R9 2.07161 0.00003 0.00000 0.00007 0.00007 2.07168 R10 2.07219 0.00007 0.00000 0.00076 0.00076 2.07296 R11 2.07441 0.00001 0.00000 0.00006 0.00006 2.07447 R12 2.07332 0.00004 0.00000 -0.00001 -0.00001 2.07331 R13 2.07172 -0.00002 0.00000 -0.00013 -0.00013 2.07159 R14 2.27139 0.00015 0.00000 0.00003 0.00003 2.27142 R15 2.21295 -0.00021 0.00000 0.00016 0.00016 2.21311 A1 2.04395 -0.00010 0.00000 -0.00775 -0.00775 2.03620 A2 2.03487 -0.00006 0.00000 -0.00030 -0.00031 2.03456 A3 2.02794 0.00004 0.00000 0.00341 0.00340 2.03135 A4 1.65368 0.00012 0.00000 0.00242 0.00241 1.65609 A5 1.58613 -0.00001 0.00000 -0.00110 -0.00110 1.58503 A6 2.03154 0.00003 0.00000 0.00121 0.00120 2.03274 A7 2.01177 -0.00026 0.00000 -0.00562 -0.00562 2.00615 A8 2.00090 0.00006 0.00000 0.00137 0.00136 2.00226 A9 1.49812 0.00018 0.00000 0.00082 0.00082 1.49893 A10 1.93863 0.00022 0.00000 0.00018 0.00017 1.93880 A11 1.98720 -0.00020 0.00000 0.00094 0.00094 1.98813 A12 1.99218 -0.00005 0.00000 0.00252 0.00252 1.99470 A13 1.90744 0.00002 0.00000 0.00172 0.00172 1.90916 A14 1.91854 -0.00002 0.00000 -0.00186 -0.00186 1.91668 A15 1.96977 -0.00001 0.00000 -0.00058 -0.00058 1.96920 A16 1.87989 0.00002 0.00000 0.00075 0.00076 1.88065 A17 1.89437 -0.00002 0.00000 -0.00032 -0.00032 1.89405 A18 1.89157 0.00000 0.00000 0.00035 0.00035 1.89192 A19 1.91182 -0.00005 0.00000 -0.00016 -0.00016 1.91166 A20 1.96255 0.00013 0.00000 0.00049 0.00049 1.96304 A21 1.92193 -0.00001 0.00000 -0.00125 -0.00125 1.92068 A22 1.88982 -0.00006 0.00000 0.00043 0.00043 1.89025 A23 1.88156 0.00003 0.00000 0.00040 0.00040 1.88196 A24 1.89414 -0.00005 0.00000 0.00012 0.00012 1.89426 A25 1.96194 0.00036 0.00000 -0.00114 -0.00114 1.96081 A26 3.15926 -0.00003 0.00000 -0.00175 -0.00175 3.15751 A27 3.14294 0.00009 0.00000 0.00241 0.00241 3.14535 D1 -1.19620 -0.00019 0.00000 0.00123 0.00122 -1.19497 D2 1.08744 -0.00006 0.00000 -0.00281 -0.00281 1.08463 D3 3.08927 -0.00001 0.00000 0.00055 0.00054 3.08981 D4 0.74314 -0.00015 0.00000 -0.00144 -0.00144 0.74170 D5 3.02677 -0.00002 0.00000 -0.00548 -0.00548 3.02130 D6 -1.25459 0.00003 0.00000 -0.00212 -0.00212 -1.25671 D7 -3.04144 -0.00013 0.00000 0.00545 0.00545 -3.03599 D8 -0.75780 0.00000 0.00000 0.00141 0.00142 -0.75638 D9 1.24402 0.00004 0.00000 0.00477 0.00477 1.24879 D10 1.02262 0.00011 0.00000 0.08515 0.08514 1.10776 D11 -1.12707 0.00015 0.00000 0.08726 0.08726 -1.03981 D12 3.12138 0.00012 0.00000 0.08602 0.08603 -3.07578 D13 -2.88508 0.00003 0.00000 -0.01366 -0.01365 -2.89873 D14 -0.82538 0.00005 0.00000 -0.01281 -0.01281 -0.83818 D15 1.28850 0.00004 0.00000 -0.01407 -0.01407 1.27443 D16 1.08498 -0.00003 0.00000 -0.01046 -0.01047 1.07452 D17 -3.13850 -0.00001 0.00000 -0.00961 -0.00962 3.13507 D18 -1.02463 -0.00002 0.00000 -0.01088 -0.01088 -1.03551 D19 -1.19305 0.00001 0.00000 -0.01500 -0.01500 -1.20805 D20 0.86665 0.00004 0.00000 -0.01415 -0.01415 0.85250 D21 2.98052 0.00003 0.00000 -0.01541 -0.01541 2.96511 D22 2.85870 0.00018 0.00000 0.01152 0.01152 2.87022 D23 -1.32235 0.00016 0.00000 0.01227 0.01228 -1.31007 D24 0.79231 0.00018 0.00000 0.01188 0.01188 0.80419 D25 -1.10588 0.00008 0.00000 0.00482 0.00482 -1.10106 D26 0.99626 0.00006 0.00000 0.00558 0.00557 1.00183 D27 3.11092 0.00008 0.00000 0.00518 0.00518 3.11610 D28 1.16955 -0.00005 0.00000 0.00854 0.00854 1.17809 D29 -3.01150 -0.00007 0.00000 0.00929 0.00929 -3.00220 D30 -0.89684 -0.00005 0.00000 0.00890 0.00890 -0.88794 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.134698 0.001800 NO RMS Displacement 0.031215 0.001200 NO Predicted change in Energy=-2.045576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165787 -0.159869 -0.049798 2 6 0 -0.003709 -0.016025 1.419265 3 6 0 1.451178 -0.033721 1.915870 4 1 0 1.462882 -0.172610 3.004932 5 1 0 1.987385 -0.877237 1.465530 6 1 0 1.993832 0.889056 1.676429 7 6 0 -0.785730 1.151405 2.040728 8 1 0 -0.836719 1.020650 3.129481 9 1 0 -0.323477 2.124237 1.831801 10 1 0 -1.812057 1.163424 1.655703 11 8 0 -0.640292 -1.237283 1.508912 12 7 0 0.464806 1.364705 -1.174428 13 7 0 1.650035 1.541694 -1.081277 14 7 0 2.803100 1.730149 -1.000895 15 1 0 0.459765 -0.898328 -0.536285 16 1 0 -1.169265 -0.049406 -0.435397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484960 0.000000 3 C 2.548400 1.537409 0.000000 4 H 3.461806 2.165583 1.097945 0.000000 5 H 2.728916 2.169858 1.096286 1.772389 0.000000 6 H 2.957035 2.208048 1.096961 1.781562 1.778851 7 C 2.544419 1.536446 2.534536 2.781899 3.483735 8 H 3.457108 2.166435 2.796252 2.593751 3.787647 9 H 2.963515 2.202989 2.795220 3.137327 3.805665 10 H 2.714782 2.171894 3.485620 3.785582 4.316969 11 O 1.953344 1.380125 2.447126 2.791943 2.652584 12 N 1.996689 2.975427 3.532488 4.563611 3.783375 13 N 2.693784 3.378471 3.391809 4.435197 3.528634 14 N 3.645688 4.096886 3.666940 4.632853 3.680639 15 H 1.083192 2.194867 2.782717 3.751418 2.518200 16 H 1.080675 2.190754 3.520714 4.333502 3.776674 6 7 8 9 10 6 H 0.000000 7 C 2.815583 0.000000 8 H 3.184446 1.097762 0.000000 9 H 2.630539 1.097147 1.779128 0.000000 10 H 3.815822 1.096237 1.773046 1.780461 0.000000 11 O 3.389394 2.451492 2.786232 3.391821 2.675439 12 N 3.269793 3.456380 4.509543 3.199327 3.637892 13 N 2.854658 3.978968 4.917918 3.566529 4.429472 14 N 2.920688 4.739843 5.550827 4.237329 5.355218 15 H 3.231750 3.520463 4.336034 3.918827 3.770518 16 H 3.917359 2.778532 3.736839 3.252733 2.501367 11 12 13 14 15 11 O 0.000000 12 N 3.897679 0.000000 13 N 4.435921 1.201986 0.000000 14 N 5.192469 2.373032 1.171125 0.000000 15 H 2.346881 2.351291 2.769019 3.551897 0.000000 16 H 2.339060 2.283870 3.301093 4.389338 1.839724 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283028 -0.931260 0.617553 2 6 0 -1.164094 0.109986 0.030499 3 6 0 -0.701701 1.557514 0.263920 4 1 0 -1.522033 2.245764 0.021329 5 1 0 -0.446836 1.700460 1.320544 6 1 0 0.171305 1.828425 -0.342538 7 6 0 -1.538040 -0.120199 -1.441862 8 1 0 -2.389965 0.518780 -1.708342 9 1 0 -0.710201 0.106589 -2.125222 10 1 0 -1.839990 -1.162949 -1.594286 11 8 0 -2.113479 -0.326286 0.932209 12 7 0 1.522856 -1.145868 -0.206759 13 7 0 2.201530 -0.161544 -0.083150 14 7 0 2.876026 0.789610 0.025922 15 1 0 0.093018 -0.741445 1.615484 16 1 0 -0.529173 -1.956967 0.382613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4663972 1.2300283 1.1542873 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.2967400910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.283028 -0.931260 0.617553 2 C 2 1.9255 1.100 -1.164094 0.109986 0.030499 3 C 3 1.9255 1.100 -0.701701 1.557514 0.263920 4 H 4 1.4430 1.100 -1.522033 2.245764 0.021329 5 H 5 1.4430 1.100 -0.446836 1.700460 1.320544 6 H 6 1.4430 1.100 0.171305 1.828425 -0.342538 7 C 7 1.9255 1.100 -1.538040 -0.120199 -1.441862 8 H 8 1.4430 1.100 -2.389965 0.518780 -1.708342 9 H 9 1.4430 1.100 -0.710201 0.106589 -2.125222 10 H 10 1.4430 1.100 -1.839990 -1.162949 -1.594286 11 O 11 1.7500 1.100 -2.113479 -0.326286 0.932209 12 N 12 1.8300 1.100 1.522856 -1.145868 -0.206759 13 N 13 1.8300 1.100 2.201530 -0.161544 -0.083150 14 N 14 1.8300 1.100 2.876026 0.789610 0.025922 15 H 15 1.4430 1.100 0.093018 -0.741445 1.615484 16 H 16 1.4430 1.100 -0.529173 -1.956967 0.382613 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999741 0.022274 -0.004669 0.000721 Ang= 2.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5589675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1358 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1359 257. Error on total polarization charges = 0.00684 SCF Done: E(RB3LYP) = -396.713002885 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000537344 0.000616380 -0.000917850 2 6 0.000309392 0.000787766 -0.000355728 3 6 0.000028100 -0.000508049 0.000120063 4 1 0.000118558 0.000003844 0.000055383 5 1 0.000083904 0.000063262 -0.000005565 6 1 -0.000055501 -0.000041090 0.000165535 7 6 -0.000170627 -0.000289771 0.000007501 8 1 0.000033574 0.000140177 0.000019529 9 1 0.000016885 -0.000005092 -0.000048012 10 1 -0.000019149 0.000099470 0.000066648 11 8 -0.000192197 -0.000178193 0.000308572 12 7 -0.000490302 -0.000301870 0.000289442 13 7 0.000666659 0.000126025 0.000091371 14 7 -0.000466776 -0.000186596 -0.000046120 15 1 -0.000044928 0.000010172 0.000129424 16 1 -0.000354936 -0.000336436 0.000119807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917850 RMS 0.000303259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538317 RMS 0.000159584 Search for a saddle point. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00082 0.00328 0.00400 0.01377 Eigenvalues --- 0.03914 0.04899 0.05216 0.05376 0.05390 Eigenvalues --- 0.05716 0.05726 0.06460 0.09252 0.12389 Eigenvalues --- 0.13635 0.15903 0.15933 0.15996 0.15999 Eigenvalues --- 0.16007 0.16040 0.17761 0.19499 0.21797 Eigenvalues --- 0.23378 0.24108 0.26115 0.28614 0.28729 Eigenvalues --- 0.33769 0.33782 0.33944 0.33957 0.34105 Eigenvalues --- 0.34150 0.34583 0.35620 0.35915 0.48969 Eigenvalues --- 1.02549 1.19721 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D14 1 -0.68619 0.25274 0.22496 -0.21900 -0.17076 D15 D13 A25 D28 D9 1 -0.16473 -0.15658 0.15074 -0.14934 -0.14870 RFO step: Lambda0=9.211334389D-06 Lambda=-2.18021779D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01670812 RMS(Int)= 0.00021427 Iteration 2 RMS(Cart)= 0.00035428 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80617 0.00033 0.00000 -0.00130 -0.00130 2.80487 R2 3.77319 -0.00054 0.00000 0.00857 0.00857 3.78176 R3 2.04694 -0.00008 0.00000 -0.00046 -0.00046 2.04648 R4 2.04218 0.00024 0.00000 0.00063 0.00063 2.04281 R5 2.90528 0.00028 0.00000 0.00055 0.00055 2.90583 R6 2.90346 0.00003 0.00000 -0.00047 -0.00047 2.90299 R7 2.60806 0.00027 0.00000 0.00173 0.00173 2.60979 R8 2.07482 0.00006 0.00000 0.00017 0.00017 2.07499 R9 2.07168 -0.00001 0.00000 -0.00014 -0.00014 2.07154 R10 2.07296 -0.00010 0.00000 -0.00028 -0.00028 2.07268 R11 2.07447 -0.00000 0.00000 -0.00001 -0.00001 2.07446 R12 2.07331 -0.00000 0.00000 -0.00010 -0.00010 2.07321 R13 2.07159 0.00001 0.00000 -0.00004 -0.00004 2.07155 R14 2.27142 0.00021 0.00000 -0.00016 -0.00016 2.27126 R15 2.21311 -0.00048 0.00000 0.00004 0.00004 2.21314 A1 2.03620 -0.00016 0.00000 -0.00522 -0.00523 2.03098 A2 2.03456 -0.00003 0.00000 0.00086 0.00085 2.03542 A3 2.03135 -0.00015 0.00000 0.00087 0.00086 2.03221 A4 1.65609 0.00015 0.00000 -0.00056 -0.00056 1.65553 A5 1.58503 0.00025 0.00000 0.00181 0.00181 1.58684 A6 2.03274 0.00004 0.00000 0.00097 0.00097 2.03370 A7 2.00615 0.00021 0.00000 0.00341 0.00340 2.00955 A8 2.00226 -0.00023 0.00000 0.00159 0.00158 2.00384 A9 1.49893 0.00011 0.00000 -0.00599 -0.00598 1.49295 A10 1.93880 0.00013 0.00000 0.00147 0.00146 1.94026 A11 1.98813 -0.00018 0.00000 -0.00117 -0.00116 1.98697 A12 1.99470 -0.00007 0.00000 -0.00081 -0.00081 1.99389 A13 1.90916 0.00012 0.00000 0.00122 0.00122 1.91038 A14 1.91668 0.00013 0.00000 0.00154 0.00154 1.91821 A15 1.96920 -0.00001 0.00000 -0.00098 -0.00098 1.96822 A16 1.88065 -0.00008 0.00000 0.00007 0.00007 1.88072 A17 1.89405 -0.00012 0.00000 -0.00195 -0.00195 1.89209 A18 1.89192 -0.00005 0.00000 0.00010 0.00010 1.89201 A19 1.91166 0.00014 0.00000 0.00120 0.00120 1.91286 A20 1.96304 -0.00011 0.00000 -0.00167 -0.00167 1.96137 A21 1.92068 0.00015 0.00000 0.00151 0.00151 1.92219 A22 1.89025 -0.00005 0.00000 -0.00047 -0.00047 1.88978 A23 1.88196 -0.00008 0.00000 0.00014 0.00014 1.88209 A24 1.89426 -0.00005 0.00000 -0.00068 -0.00068 1.89357 A25 1.96081 -0.00034 0.00000 -0.00632 -0.00632 1.95448 A26 3.15751 -0.00015 0.00000 -0.00247 -0.00247 3.15505 A27 3.14535 -0.00013 0.00000 -0.00055 -0.00055 3.14480 D1 -1.19497 -0.00017 0.00000 -0.00791 -0.00792 -1.20289 D2 1.08463 0.00000 0.00000 -0.00068 -0.00068 1.08395 D3 3.08981 -0.00005 0.00000 -0.00420 -0.00420 3.08561 D4 0.74170 -0.00010 0.00000 -0.01184 -0.01184 0.72985 D5 3.02130 0.00007 0.00000 -0.00461 -0.00460 3.01669 D6 -1.25671 0.00002 0.00000 -0.00813 -0.00813 -1.26484 D7 -3.03599 -0.00029 0.00000 -0.00741 -0.00741 -3.04340 D8 -0.75638 -0.00012 0.00000 -0.00017 -0.00017 -0.75656 D9 1.24879 -0.00017 0.00000 -0.00370 -0.00369 1.24510 D10 1.10776 0.00006 0.00000 0.04196 0.04197 1.14973 D11 -1.03981 0.00006 0.00000 0.04354 0.04354 -0.99628 D12 -3.07578 -0.00002 0.00000 0.04241 0.04241 -3.03337 D13 -2.89873 -0.00005 0.00000 0.00761 0.00761 -2.89112 D14 -0.83818 0.00000 0.00000 0.00933 0.00934 -0.82885 D15 1.27443 0.00003 0.00000 0.00988 0.00989 1.28431 D16 1.07452 -0.00004 0.00000 0.00062 0.00062 1.07514 D17 3.13507 0.00001 0.00000 0.00235 0.00234 3.13741 D18 -1.03551 0.00004 0.00000 0.00290 0.00290 -1.03261 D19 -1.20805 0.00010 0.00000 0.00146 0.00146 -1.20659 D20 0.85250 0.00014 0.00000 0.00318 0.00318 0.85568 D21 2.96511 0.00017 0.00000 0.00373 0.00373 2.96884 D22 2.87022 -0.00002 0.00000 -0.00779 -0.00779 2.86243 D23 -1.31007 -0.00005 0.00000 -0.00865 -0.00865 -1.31872 D24 0.80419 -0.00009 0.00000 -0.00959 -0.00959 0.79460 D25 -1.10106 0.00020 0.00000 0.00010 0.00010 -1.10096 D26 1.00183 0.00016 0.00000 -0.00076 -0.00076 1.00107 D27 3.11610 0.00013 0.00000 -0.00170 -0.00170 3.11439 D28 1.17809 0.00000 0.00000 -0.00092 -0.00092 1.17717 D29 -3.00220 -0.00003 0.00000 -0.00178 -0.00178 -3.00398 D30 -0.88794 -0.00007 0.00000 -0.00272 -0.00272 -0.89066 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.078297 0.001800 NO RMS Displacement 0.016762 0.001200 NO Predicted change in Energy=-6.361565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162621 -0.154316 -0.048703 2 6 0 -0.002231 -0.012379 1.420036 3 6 0 1.450668 -0.030731 1.923288 4 1 0 1.459038 -0.178534 3.011298 5 1 0 1.992805 -0.867684 1.468014 6 1 0 1.990564 0.896437 1.695526 7 6 0 -0.791367 1.147744 2.045556 8 1 0 -0.848461 1.010077 3.133151 9 1 0 -0.329478 2.122643 1.845933 10 1 0 -1.815423 1.161571 1.654645 11 8 0 -0.635952 -1.236893 1.499042 12 7 0 0.461384 1.385806 -1.163842 13 7 0 1.652058 1.535811 -1.097819 14 7 0 2.810939 1.695482 -1.042328 15 1 0 0.470692 -0.884080 -0.537724 16 1 0 -1.166668 -0.050113 -0.435501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484272 0.000000 3 C 2.550828 1.537698 0.000000 4 H 3.463231 2.166801 1.098036 0.000000 5 H 2.730418 2.171179 1.096210 1.772445 0.000000 6 H 2.963549 2.207504 1.096815 1.780264 1.778733 7 C 2.544917 1.536195 2.535838 2.784958 3.485272 8 H 3.456933 2.167091 2.798758 2.598498 3.790971 9 H 2.966822 2.201545 2.794982 3.138834 3.804981 10 H 2.713800 2.172755 3.487278 3.789259 4.319179 11 O 1.947185 1.381043 2.447202 2.792136 2.654739 12 N 2.001223 2.974270 3.537743 4.568836 3.788157 13 N 2.692626 3.387205 3.409061 4.456577 3.532195 14 N 3.640206 4.110225 3.691209 4.665989 3.679808 15 H 1.082950 2.194617 2.783009 3.751024 2.517952 16 H 1.081010 2.190971 3.523451 4.334887 3.778103 6 7 8 9 10 6 H 0.000000 7 C 2.815106 0.000000 8 H 3.184296 1.097759 0.000000 9 H 2.628460 1.097096 1.778785 0.000000 10 H 3.815430 1.096217 1.773118 1.779967 0.000000 11 O 3.389438 2.451392 2.786458 3.391275 2.677311 12 N 3.279307 3.453446 4.507883 3.197989 3.630151 13 N 2.885509 4.000216 4.942681 3.596739 4.442920 14 N 2.967715 4.776155 5.594248 4.287976 5.381631 15 H 3.235376 3.520573 4.336280 3.919500 3.770609 16 H 3.924965 2.780531 3.736380 3.259862 2.501554 11 12 13 14 15 11 O 0.000000 12 N 3.895337 0.000000 13 N 4.434700 1.201900 0.000000 14 N 5.190226 2.372988 1.171144 0.000000 15 H 2.344687 2.354675 2.750491 3.519306 0.000000 16 H 2.330786 2.289738 3.301369 4.385966 1.840353 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275004 -0.909911 0.637391 2 6 0 -1.165750 0.110313 0.030120 3 6 0 -0.713025 1.567791 0.218043 4 1 0 -1.542571 2.243264 -0.029484 5 1 0 -0.441184 1.742050 1.265618 6 1 0 0.146473 1.829793 -0.410941 7 6 0 -1.559814 -0.164422 -1.429034 8 1 0 -2.421581 0.458721 -1.701291 9 1 0 -0.743850 0.051715 -2.129826 10 1 0 -1.852865 -1.213846 -1.549545 11 8 0 -2.099013 -0.308462 0.957981 12 7 0 1.521629 -1.140688 -0.213342 13 7 0 2.208430 -0.162521 -0.086624 14 7 0 2.888923 0.783787 0.027432 15 1 0 0.117641 -0.687139 1.621761 16 1 0 -0.521281 -1.943527 0.438475 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4688259 1.2241716 1.1506406 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.0694612046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.275004 -0.909911 0.637391 2 C 2 1.9255 1.100 -1.165750 0.110313 0.030120 3 C 3 1.9255 1.100 -0.713025 1.567791 0.218043 4 H 4 1.4430 1.100 -1.542571 2.243264 -0.029484 5 H 5 1.4430 1.100 -0.441184 1.742050 1.265618 6 H 6 1.4430 1.100 0.146473 1.829793 -0.410941 7 C 7 1.9255 1.100 -1.559814 -0.164422 -1.429034 8 H 8 1.4430 1.100 -2.421581 0.458721 -1.701291 9 H 9 1.4430 1.100 -0.743850 0.051715 -2.129826 10 H 10 1.4430 1.100 -1.852865 -1.213846 -1.549545 11 O 11 1.7500 1.100 -2.099013 -0.308462 0.957981 12 N 12 1.8300 1.100 1.521629 -1.140688 -0.213342 13 N 13 1.8300 1.100 2.208430 -0.162521 -0.086624 14 N 14 1.8300 1.100 2.888923 0.783787 0.027432 15 H 15 1.4430 1.100 0.117641 -0.687139 1.621761 16 H 16 1.4430 1.100 -0.521281 -1.943527 0.438475 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999927 0.011807 -0.002351 -0.000915 Ang= 1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5565132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1076 930. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-14 for 1313 1232. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -396.712992100 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007724 0.000089661 -0.000198729 2 6 -0.000031779 0.000477377 0.000091667 3 6 -0.000156525 -0.000213524 -0.000078546 4 1 -0.000070291 -0.000031263 -0.000056009 5 1 -0.000018305 0.000119919 -0.000038835 6 1 0.000047564 0.000050095 0.000018581 7 6 0.000117783 0.000006872 -0.000029488 8 1 0.000072577 0.000043519 0.000015138 9 1 -0.000002521 0.000077528 -0.000032501 10 1 -0.000025304 -0.000021935 0.000032684 11 8 0.000048298 -0.000441235 0.000134227 12 7 -0.000259591 -0.000059685 0.000006305 13 7 0.000298522 -0.000016275 0.000066175 14 7 -0.000132008 -0.000061627 -0.000000970 15 1 0.000062163 -0.000052634 -0.000022831 16 1 0.000041693 0.000033208 0.000093134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477377 RMS 0.000132498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379633 RMS 0.000097396 Search for a saddle point. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02490 0.00021 0.00337 0.00367 0.01342 Eigenvalues --- 0.03832 0.04877 0.05218 0.05376 0.05385 Eigenvalues --- 0.05716 0.05725 0.06443 0.09259 0.12390 Eigenvalues --- 0.13638 0.15899 0.15930 0.15995 0.15997 Eigenvalues --- 0.16006 0.16039 0.17751 0.19473 0.21818 Eigenvalues --- 0.23392 0.24110 0.26115 0.28617 0.28729 Eigenvalues --- 0.33769 0.33782 0.33944 0.33957 0.34104 Eigenvalues --- 0.34151 0.34568 0.35619 0.35912 0.48941 Eigenvalues --- 1.02538 1.19692 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D14 1 -0.69402 0.25491 -0.22559 0.21074 -0.16229 D15 D9 D13 D28 A25 1 -0.15593 -0.15405 -0.15010 -0.14128 0.14007 RFO step: Lambda0=3.823557822D-07 Lambda=-2.96040728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06832393 RMS(Int)= 0.00335527 Iteration 2 RMS(Cart)= 0.00534389 RMS(Int)= 0.00001817 Iteration 3 RMS(Cart)= 0.00003144 RMS(Int)= 0.00001491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80487 0.00004 0.00000 -0.00343 -0.00343 2.80143 R2 3.78176 -0.00016 0.00000 -0.00426 -0.00426 3.77751 R3 2.04648 0.00009 0.00000 0.00041 0.00041 2.04689 R4 2.04281 -0.00007 0.00000 -0.00044 -0.00044 2.04237 R5 2.90583 -0.00025 0.00000 -0.00336 -0.00336 2.90246 R6 2.90299 -0.00002 0.00000 -0.00188 -0.00188 2.90111 R7 2.60979 0.00038 0.00000 0.00468 0.00468 2.61447 R8 2.07499 -0.00005 0.00000 -0.00058 -0.00058 2.07441 R9 2.07154 -0.00009 0.00000 -0.00143 -0.00143 2.07011 R10 2.07268 0.00006 0.00000 0.00127 0.00127 2.07395 R11 2.07446 0.00000 0.00000 0.00006 0.00006 2.07452 R12 2.07321 0.00007 0.00000 0.00041 0.00041 2.07362 R13 2.07155 0.00002 0.00000 0.00038 0.00038 2.07193 R14 2.27126 0.00019 0.00000 0.00053 0.00053 2.27179 R15 2.21314 -0.00013 0.00000 -0.00008 -0.00008 2.21306 A1 2.03098 -0.00017 0.00000 -0.01682 -0.01684 2.01414 A2 2.03542 0.00002 0.00000 -0.00078 -0.00086 2.03456 A3 2.03221 -0.00002 0.00000 0.00458 0.00459 2.03680 A4 1.65553 0.00003 0.00000 -0.00064 -0.00070 1.65482 A5 1.58684 0.00011 0.00000 0.00653 0.00657 1.59341 A6 2.03370 0.00003 0.00000 0.00387 0.00385 2.03755 A7 2.00955 -0.00008 0.00000 -0.00518 -0.00518 2.00436 A8 2.00384 0.00003 0.00000 0.00218 0.00217 2.00600 A9 1.49295 0.00007 0.00000 0.00093 0.00091 1.49386 A10 1.94026 0.00003 0.00000 -0.00054 -0.00054 1.93972 A11 1.98697 -0.00014 0.00000 -0.00309 -0.00309 1.98388 A12 1.99389 0.00010 0.00000 0.00614 0.00613 2.00002 A13 1.91038 -0.00013 0.00000 -0.00307 -0.00307 1.90732 A14 1.91821 0.00001 0.00000 0.00075 0.00075 1.91897 A15 1.96822 0.00006 0.00000 0.00226 0.00226 1.97048 A16 1.88072 0.00006 0.00000 0.00200 0.00200 1.88272 A17 1.89209 0.00003 0.00000 -0.00122 -0.00122 1.89087 A18 1.89201 -0.00003 0.00000 -0.00070 -0.00071 1.89131 A19 1.91286 -0.00001 0.00000 0.00106 0.00106 1.91392 A20 1.96137 0.00004 0.00000 -0.00172 -0.00172 1.95965 A21 1.92219 -0.00001 0.00000 0.00004 0.00004 1.92223 A22 1.88978 -0.00002 0.00000 0.00021 0.00021 1.89000 A23 1.88209 0.00001 0.00000 0.00056 0.00056 1.88265 A24 1.89357 -0.00001 0.00000 -0.00008 -0.00008 1.89350 A25 1.95448 -0.00036 0.00000 -0.01061 -0.01061 1.94387 A26 3.15505 -0.00009 0.00000 -0.00568 -0.00568 3.14937 A27 3.14480 -0.00001 0.00000 0.00132 0.00132 3.14612 D1 -1.20289 0.00002 0.00000 0.01411 0.01409 -1.18880 D2 1.08395 0.00000 0.00000 0.01023 0.01021 1.09416 D3 3.08561 0.00015 0.00000 0.01775 0.01773 3.10334 D4 0.72985 -0.00005 0.00000 0.00053 0.00054 0.73039 D5 3.01669 -0.00007 0.00000 -0.00335 -0.00334 3.01335 D6 -1.26484 0.00008 0.00000 0.00417 0.00418 -1.26066 D7 -3.04340 -0.00000 0.00000 0.01366 0.01367 -3.02973 D8 -0.75656 -0.00002 0.00000 0.00978 0.00980 -0.74676 D9 1.24510 0.00013 0.00000 0.01730 0.01732 1.26241 D10 1.14973 -0.00002 0.00000 0.15599 0.15602 1.30575 D11 -0.99628 0.00001 0.00000 0.16444 0.16442 -0.83186 D12 -3.03337 -0.00003 0.00000 0.15991 0.15991 -2.87346 D13 -2.89112 0.00004 0.00000 0.03815 0.03815 -2.85297 D14 -0.82885 0.00004 0.00000 0.03919 0.03919 -0.78965 D15 1.28431 0.00005 0.00000 0.04035 0.04035 1.32466 D16 1.07514 0.00005 0.00000 0.04048 0.04048 1.11562 D17 3.13741 0.00005 0.00000 0.04153 0.04152 -3.10425 D18 -1.03261 0.00005 0.00000 0.04268 0.04268 -0.98993 D19 -1.20659 0.00001 0.00000 0.03507 0.03508 -1.17151 D20 0.85568 0.00001 0.00000 0.03612 0.03612 0.89180 D21 2.96884 0.00002 0.00000 0.03728 0.03728 3.00612 D22 2.86243 0.00011 0.00000 0.01091 0.01091 2.87334 D23 -1.31872 0.00010 0.00000 0.01078 0.01078 -1.30794 D24 0.79460 0.00011 0.00000 0.00955 0.00955 0.80415 D25 -1.10096 0.00004 0.00000 0.00489 0.00489 -1.09607 D26 1.00107 0.00004 0.00000 0.00476 0.00476 1.00583 D27 3.11439 0.00004 0.00000 0.00353 0.00353 3.11792 D28 1.17717 -0.00005 0.00000 0.00551 0.00551 1.18268 D29 -3.00398 -0.00006 0.00000 0.00538 0.00538 -2.99860 D30 -0.89066 -0.00005 0.00000 0.00415 0.00415 -0.88651 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.285662 0.001800 NO RMS Displacement 0.067450 0.001200 NO Predicted change in Energy=-1.598720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152794 -0.125035 -0.043709 2 6 0 -0.007675 -0.005623 1.426786 3 6 0 1.442005 -0.005332 1.934203 4 1 0 1.448665 -0.210942 3.012483 5 1 0 2.012065 -0.797891 1.437309 6 1 0 1.954697 0.949563 1.761578 7 6 0 -0.818576 1.129832 2.067110 8 1 0 -0.872774 0.978098 3.153010 9 1 0 -0.374624 2.115515 1.878882 10 1 0 -1.842802 1.129339 1.675829 11 8 0 -0.614601 -1.247758 1.480351 12 7 0 0.481657 1.449901 -1.098665 13 7 0 1.682257 1.492661 -1.143048 14 7 0 2.851294 1.544316 -1.189560 15 1 0 0.498827 -0.834593 -0.538858 16 1 0 -1.151674 -0.021209 -0.443127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482455 0.000000 3 C 2.543589 1.535918 0.000000 4 H 3.451428 2.162756 1.097728 0.000000 5 H 2.707907 2.169597 1.095455 1.772879 0.000000 6 H 2.975792 2.208024 1.097487 1.779777 1.778212 7 C 2.544310 1.535199 2.533080 2.798533 3.482140 8 H 3.457497 2.167015 2.794786 2.612019 3.797376 9 H 2.960680 2.199606 2.793062 3.165728 3.791992 10 H 2.717791 2.172062 3.484852 3.796939 4.316377 11 O 1.948469 1.383520 2.445247 2.771187 2.665259 12 N 1.998971 2.955655 3.498322 4.538176 3.718317 13 N 2.681958 3.421224 3.430915 4.497251 3.466071 14 N 3.622741 4.173881 3.761037 4.765025 3.618104 15 H 1.083169 2.192599 2.773678 3.728693 2.489271 16 H 1.080776 2.192156 3.518397 4.328856 3.761451 6 7 8 9 10 6 H 0.000000 7 C 2.795871 0.000000 8 H 3.151427 1.097789 0.000000 9 H 2.607478 1.097312 1.779122 0.000000 10 H 3.802719 1.096421 1.773666 1.780257 0.000000 11 O 3.392433 2.457402 2.796225 3.395293 2.682774 12 N 3.255944 3.437321 4.487073 3.168918 3.633687 13 N 2.967496 4.085453 5.024846 3.708202 4.528146 14 N 3.141152 4.923987 5.748670 4.488669 5.515179 15 H 3.254961 3.519316 4.335554 3.912993 3.774267 16 H 3.930987 2.781571 3.742806 3.249787 2.508265 11 12 13 14 15 11 O 0.000000 12 N 3.889790 0.000000 13 N 4.434825 1.202180 0.000000 14 N 5.190041 2.373258 1.171102 0.000000 15 H 2.342570 2.352146 2.679862 3.408331 0.000000 16 H 2.343637 2.293832 3.288291 4.362543 1.842528 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246802 -0.832591 0.695820 2 6 0 -1.178475 0.110775 0.032707 3 6 0 -0.720542 1.576838 0.032446 4 1 0 -1.576202 2.223812 -0.200532 5 1 0 -0.350877 1.853102 1.025948 6 1 0 0.072596 1.776372 -0.699398 7 6 0 -1.653142 -0.321203 -1.361898 8 1 0 -2.527617 0.274109 -1.655218 9 1 0 -0.875657 -0.190151 -2.125072 10 1 0 -1.953133 -1.375702 -1.348650 11 8 0 -2.052688 -0.197828 1.059665 12 7 0 1.497239 -1.114974 -0.239308 13 7 0 2.228618 -0.171569 -0.096798 14 7 0 2.947105 0.743916 0.034132 15 1 0 0.200745 -0.499397 1.624226 16 1 0 -0.485315 -1.884043 0.620739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5185006 1.2016032 1.1400881 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.6664750380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.246802 -0.832591 0.695820 2 C 2 1.9255 1.100 -1.178475 0.110775 0.032707 3 C 3 1.9255 1.100 -0.720542 1.576838 0.032446 4 H 4 1.4430 1.100 -1.576202 2.223812 -0.200532 5 H 5 1.4430 1.100 -0.350877 1.853102 1.025948 6 H 6 1.4430 1.100 0.072596 1.776372 -0.699398 7 C 7 1.9255 1.100 -1.653142 -0.321203 -1.361898 8 H 8 1.4430 1.100 -2.527617 0.274109 -1.655218 9 H 9 1.4430 1.100 -0.875657 -0.190151 -2.125072 10 H 10 1.4430 1.100 -1.953133 -1.375702 -1.348650 11 O 11 1.7500 1.100 -2.052688 -0.197828 1.059665 12 N 12 1.8300 1.100 1.497239 -1.114974 -0.239308 13 N 13 1.8300 1.100 2.228618 -0.171569 -0.096798 14 N 14 1.8300 1.100 2.947105 0.743916 0.034132 15 H 15 1.4430 1.100 0.200745 -0.499397 1.624226 16 H 16 1.4430 1.100 -0.485315 -1.884043 0.620739 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998896 0.045909 -0.009940 0.000979 Ang= 5.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5630700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1077 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1367 607. Error on total polarization charges = 0.00691 SCF Done: E(RB3LYP) = -396.712952136 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000749797 0.000830151 -0.000447224 2 6 0.000495970 -0.000593477 -0.000466886 3 6 0.000427449 0.000266237 0.000457726 4 1 0.000157580 0.000001344 0.000169165 5 1 0.000321951 -0.000325478 0.000096793 6 1 -0.000229312 -0.000167640 -0.000042404 7 6 -0.000488897 -0.000089659 0.000065000 8 1 -0.000010496 0.000075543 0.000007639 9 1 -0.000058929 -0.000199034 -0.000015690 10 1 -0.000065418 -0.000014553 0.000136521 11 8 -0.000282948 0.000879919 -0.000062020 12 7 -0.000358978 -0.000087486 -0.000441448 13 7 0.000300333 -0.000059527 0.000615613 14 7 -0.000262577 -0.000028838 -0.000220897 15 1 -0.000311929 -0.000149367 0.000022104 16 1 -0.000383592 -0.000338135 0.000126008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879919 RMS 0.000341183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847800 RMS 0.000250284 Search for a saddle point. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02790 0.00067 0.00234 0.00420 0.01344 Eigenvalues --- 0.03835 0.04876 0.05220 0.05376 0.05384 Eigenvalues --- 0.05716 0.05726 0.06439 0.09265 0.12393 Eigenvalues --- 0.13640 0.15897 0.15930 0.15995 0.15996 Eigenvalues --- 0.16007 0.16034 0.17741 0.19463 0.21759 Eigenvalues --- 0.23347 0.24108 0.26107 0.28623 0.28734 Eigenvalues --- 0.33769 0.33782 0.33944 0.33957 0.34104 Eigenvalues --- 0.34152 0.34562 0.35619 0.35913 0.48917 Eigenvalues --- 1.02522 1.19669 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.69964 0.25742 -0.22602 0.20565 -0.15316 D24 D23 D14 D6 D22 1 0.15090 0.14714 -0.14641 0.14551 0.14139 RFO step: Lambda0=1.814184065D-06 Lambda=-8.02989787D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05090241 RMS(Int)= 0.00197361 Iteration 2 RMS(Cart)= 0.00329242 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80143 0.00034 0.00000 0.00228 0.00228 2.80371 R2 3.77751 -0.00021 0.00000 0.00769 0.00769 3.78520 R3 2.04689 -0.00010 0.00000 -0.00030 -0.00030 2.04659 R4 2.04237 0.00028 0.00000 0.00035 0.00035 2.04272 R5 2.90246 0.00085 0.00000 0.00255 0.00255 2.90502 R6 2.90111 0.00024 0.00000 0.00136 0.00136 2.90246 R7 2.61447 -0.00067 0.00000 -0.00328 -0.00328 2.61119 R8 2.07441 0.00017 0.00000 0.00040 0.00040 2.07481 R9 2.07011 0.00036 0.00000 0.00118 0.00118 2.07129 R10 2.07395 -0.00026 0.00000 -0.00099 -0.00099 2.07296 R11 2.07452 -0.00000 0.00000 -0.00006 -0.00006 2.07446 R12 2.07362 -0.00020 0.00000 -0.00045 -0.00045 2.07317 R13 2.07193 0.00001 0.00000 -0.00020 -0.00020 2.07173 R14 2.27179 0.00004 0.00000 -0.00030 -0.00030 2.27150 R15 2.21306 -0.00024 0.00000 0.00008 0.00008 2.21314 A1 2.01414 0.00044 0.00000 0.01291 0.01290 2.02703 A2 2.03456 0.00002 0.00000 0.00123 0.00119 2.03575 A3 2.03680 -0.00029 0.00000 -0.00394 -0.00393 2.03287 A4 1.65482 -0.00003 0.00000 0.00016 0.00012 1.65494 A5 1.59341 0.00003 0.00000 -0.00513 -0.00510 1.58831 A6 2.03755 -0.00001 0.00000 -0.00272 -0.00273 2.03482 A7 2.00436 0.00050 0.00000 0.00518 0.00518 2.00954 A8 2.00600 -0.00029 0.00000 -0.00165 -0.00166 2.00434 A9 1.49386 -0.00009 0.00000 -0.00208 -0.00209 1.49177 A10 1.93972 -0.00001 0.00000 0.00033 0.00033 1.94005 A11 1.98388 0.00019 0.00000 0.00176 0.00176 1.98563 A12 2.00002 -0.00031 0.00000 -0.00401 -0.00402 1.99601 A13 1.90732 0.00019 0.00000 0.00095 0.00095 1.90827 A14 1.91897 0.00034 0.00000 0.00010 0.00010 1.91906 A15 1.97048 -0.00029 0.00000 -0.00130 -0.00130 1.96917 A16 1.88272 -0.00025 0.00000 -0.00157 -0.00157 1.88115 A17 1.89087 -0.00000 0.00000 0.00144 0.00144 1.89231 A18 1.89131 0.00000 0.00000 0.00036 0.00036 1.89167 A19 1.91392 0.00008 0.00000 0.00012 0.00012 1.91404 A20 1.95965 -0.00011 0.00000 0.00043 0.00043 1.96008 A21 1.92223 0.00013 0.00000 -0.00039 -0.00039 1.92184 A22 1.89000 -0.00001 0.00000 -0.00013 -0.00013 1.88987 A23 1.88265 -0.00011 0.00000 -0.00045 -0.00045 1.88220 A24 1.89350 0.00001 0.00000 0.00040 0.00040 1.89389 A25 1.94387 -0.00046 0.00000 0.00533 0.00533 1.94920 A26 3.14937 0.00033 0.00000 0.00455 0.00455 3.15392 A27 3.14612 -0.00036 0.00000 -0.00136 -0.00136 3.14476 D1 -1.18880 -0.00009 0.00000 -0.01075 -0.01077 -1.19957 D2 1.09416 0.00010 0.00000 -0.00668 -0.00669 1.08747 D3 3.10334 -0.00032 0.00000 -0.01235 -0.01236 3.09097 D4 0.73039 0.00019 0.00000 -0.00061 -0.00060 0.72979 D5 3.01335 0.00039 0.00000 0.00347 0.00347 3.01682 D6 -1.26066 -0.00004 0.00000 -0.00221 -0.00220 -1.26286 D7 -3.02973 -0.00023 0.00000 -0.01011 -0.01010 -3.03982 D8 -0.74676 -0.00004 0.00000 -0.00603 -0.00603 -0.75279 D9 1.26241 -0.00046 0.00000 -0.01170 -0.01169 1.25072 D10 1.30575 0.00005 0.00000 -0.12348 -0.12347 1.18228 D11 -0.83186 -0.00014 0.00000 -0.13022 -0.13023 -0.96208 D12 -2.87346 -0.00013 0.00000 -0.12695 -0.12695 -3.00041 D13 -2.85297 -0.00014 0.00000 -0.02006 -0.02006 -2.87303 D14 -0.78965 -0.00013 0.00000 -0.02134 -0.02134 -0.81099 D15 1.32466 -0.00008 0.00000 -0.02170 -0.02169 1.30297 D16 1.11562 -0.00018 0.00000 -0.02291 -0.02291 1.09271 D17 -3.10425 -0.00017 0.00000 -0.02419 -0.02419 -3.12844 D18 -0.98993 -0.00012 0.00000 -0.02454 -0.02455 -1.01448 D19 -1.17151 0.00010 0.00000 -0.01912 -0.01912 -1.19063 D20 0.89180 0.00011 0.00000 -0.02040 -0.02040 0.87141 D21 3.00612 0.00016 0.00000 -0.02076 -0.02075 2.98537 D22 2.87334 -0.00024 0.00000 0.00393 0.00393 2.87727 D23 -1.30794 -0.00027 0.00000 0.00412 0.00413 -1.30381 D24 0.80415 -0.00024 0.00000 0.00465 0.00465 0.80880 D25 -1.09607 0.00020 0.00000 0.01023 0.01022 -1.08585 D26 1.00583 0.00017 0.00000 0.01042 0.01042 1.01625 D27 3.11792 0.00020 0.00000 0.01095 0.01094 3.12887 D28 1.18268 0.00018 0.00000 0.00942 0.00942 1.19210 D29 -2.99860 0.00016 0.00000 0.00962 0.00962 -2.98899 D30 -0.88651 0.00018 0.00000 0.01014 0.01014 -0.87637 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.227365 0.001800 NO RMS Displacement 0.051567 0.001200 NO Predicted change in Energy=-4.141892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161571 -0.147595 -0.048006 2 6 0 -0.003464 -0.010131 1.420789 3 6 0 1.448523 -0.024554 1.925489 4 1 0 1.454695 -0.194656 3.010156 5 1 0 2.000054 -0.846434 1.454626 6 1 0 1.980307 0.912293 1.718494 7 6 0 -0.797615 1.144191 2.049999 8 1 0 -0.842748 1.011244 3.138742 9 1 0 -0.346702 2.122265 1.841139 10 1 0 -1.825577 1.146299 1.668957 11 8 0 -0.630447 -1.239351 1.493135 12 7 0 0.465835 1.401552 -1.151941 13 7 0 1.660665 1.524568 -1.106004 14 7 0 2.823721 1.656949 -1.069244 15 1 0 0.475063 -0.873116 -0.539151 16 1 0 -1.164794 -0.042682 -0.436607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483661 0.000000 3 C 2.549946 1.537269 0.000000 4 H 3.459319 2.164801 1.097942 0.000000 5 H 2.723766 2.171320 1.096077 1.772542 0.000000 6 H 2.971788 2.207905 1.096961 1.780449 1.778521 7 C 2.544579 1.535917 2.535075 2.790575 3.484825 8 H 3.458652 2.167711 2.791914 2.597878 3.790612 9 H 2.958953 2.200368 2.799782 3.159074 3.803922 10 H 2.718646 2.172330 3.486609 3.789085 4.318840 11 O 1.945994 1.381783 2.446381 2.782186 2.659963 12 N 2.003039 2.971873 3.531293 4.566046 3.768483 13 N 2.689987 3.392537 3.410972 4.465527 3.506232 14 N 3.634732 4.119757 3.699601 4.684462 3.649010 15 H 1.083008 2.194332 2.782468 3.744004 2.510270 16 H 1.080960 2.190815 3.522678 4.331859 3.773466 6 7 8 9 10 6 H 0.000000 7 C 2.807227 0.000000 8 H 3.161730 1.097759 0.000000 9 H 2.625651 1.097075 1.778820 0.000000 10 H 3.813394 1.096314 1.773264 1.780233 0.000000 11 O 3.390634 2.453429 2.796118 3.391471 2.674056 12 N 3.282133 3.451805 4.502743 3.184050 3.643239 13 N 2.907721 4.018480 4.954639 3.615580 4.471843 14 N 3.006217 4.806940 5.618459 4.328791 5.419823 15 H 3.248139 3.520359 4.337549 3.913231 3.774482 16 H 3.930408 2.779694 3.741337 3.247214 2.506733 11 12 13 14 15 11 O 0.000000 12 N 3.895206 0.000000 13 N 4.432151 1.202024 0.000000 14 N 5.185135 2.373119 1.171143 0.000000 15 H 2.342320 2.355782 2.734202 3.492624 0.000000 16 H 2.332691 2.292699 3.299634 4.381465 1.840996 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269364 -0.894468 0.650605 2 6 0 -1.167615 0.110457 0.030508 3 6 0 -0.712538 1.571535 0.176636 4 1 0 -1.551872 2.239005 -0.058900 5 1 0 -0.409516 1.767199 1.211661 6 1 0 0.126714 1.823848 -0.483150 7 6 0 -1.581392 -0.199268 -1.415832 8 1 0 -2.437077 0.427982 -1.697674 9 1 0 -0.769263 -0.014497 -2.129890 10 1 0 -1.890076 -1.247578 -1.503377 11 8 0 -2.087051 -0.284430 0.983412 12 7 0 1.517991 -1.137182 -0.220382 13 7 0 2.211655 -0.164298 -0.089277 14 7 0 2.897815 0.777293 0.029748 15 1 0 0.136437 -0.648037 1.624003 16 1 0 -0.515724 -1.932714 0.477899 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4757969 1.2204896 1.1492513 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.0031931946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.269364 -0.894468 0.650605 2 C 2 1.9255 1.100 -1.167615 0.110457 0.030508 3 C 3 1.9255 1.100 -0.712538 1.571535 0.176636 4 H 4 1.4430 1.100 -1.551872 2.239005 -0.058900 5 H 5 1.4430 1.100 -0.409516 1.767199 1.211661 6 H 6 1.4430 1.100 0.126714 1.823848 -0.483150 7 C 7 1.9255 1.100 -1.581392 -0.199268 -1.415832 8 H 8 1.4430 1.100 -2.437077 0.427982 -1.697674 9 H 9 1.4430 1.100 -0.769263 -0.014497 -2.129890 10 H 10 1.4430 1.100 -1.890076 -1.247578 -1.503377 11 O 11 1.7500 1.100 -2.087051 -0.284430 0.983412 12 N 12 1.8300 1.100 1.517991 -1.137182 -0.220382 13 N 13 1.8300 1.100 2.211655 -0.164298 -0.089277 14 N 14 1.8300 1.100 2.897815 0.777293 0.029748 15 H 15 1.4430 1.100 0.136437 -0.648037 1.624003 16 H 16 1.4430 1.100 -0.515724 -1.932714 0.477899 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999329 -0.035838 0.007587 -0.000733 Ang= -4.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1142 472. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-14 for 1308 1228. Error on total polarization charges = 0.00684 SCF Done: E(RB3LYP) = -396.712998893 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000046448 -0.000001972 -0.000109167 2 6 0.000185835 0.000210874 0.000036370 3 6 -0.000117784 -0.000111417 -0.000033557 4 1 0.000020356 0.000024858 0.000001331 5 1 0.000015894 0.000078969 0.000040608 6 1 -0.000017044 -0.000003694 0.000017416 7 6 -0.000029549 -0.000084204 -0.000025560 8 1 0.000023439 0.000024403 0.000023772 9 1 0.000010221 0.000046409 0.000027428 10 1 0.000026008 -0.000019353 0.000007761 11 8 0.000027571 -0.000086281 0.000054198 12 7 -0.000098302 -0.000077180 -0.000055666 13 7 0.000130260 0.000014633 0.000053590 14 7 -0.000109036 -0.000053023 -0.000041471 15 1 0.000010718 0.000026383 -0.000018831 16 1 -0.000032138 0.000010594 0.000021776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210874 RMS 0.000066952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166605 RMS 0.000049192 Search for a saddle point. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02743 0.00089 0.00235 0.00424 0.01357 Eigenvalues --- 0.03810 0.04881 0.05227 0.05375 0.05385 Eigenvalues --- 0.05716 0.05723 0.06445 0.09283 0.12387 Eigenvalues --- 0.13636 0.15890 0.15930 0.15995 0.15997 Eigenvalues --- 0.16006 0.16037 0.17743 0.19458 0.21623 Eigenvalues --- 0.23244 0.24109 0.26107 0.28633 0.28739 Eigenvalues --- 0.33770 0.33782 0.33945 0.33958 0.34104 Eigenvalues --- 0.34156 0.34568 0.35618 0.35913 0.48891 Eigenvalues --- 1.02514 1.19661 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.70160 0.25712 -0.22460 0.20584 -0.15096 D24 D6 D14 D23 D22 1 0.14756 0.14547 -0.14372 0.14342 0.13809 RFO step: Lambda0=5.929456351D-09 Lambda=-2.37401067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00872735 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00006938 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80371 0.00015 0.00000 0.00004 0.00004 2.80376 R2 3.78520 -0.00008 0.00000 -0.00093 -0.00093 3.78426 R3 2.04659 -0.00000 0.00000 -0.00004 -0.00004 2.04655 R4 2.04272 0.00002 0.00000 0.00011 0.00011 2.04283 R5 2.90502 -0.00011 0.00000 -0.00033 -0.00033 2.90469 R6 2.90246 -0.00003 0.00000 -0.00026 -0.00026 2.90220 R7 2.61119 0.00007 0.00000 0.00044 0.00044 2.61163 R8 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R9 2.07129 -0.00007 0.00000 -0.00020 -0.00020 2.07109 R10 2.07296 -0.00003 0.00000 -0.00003 -0.00003 2.07293 R11 2.07446 0.00002 0.00000 0.00005 0.00005 2.07451 R12 2.07317 0.00004 0.00000 0.00006 0.00006 2.07323 R13 2.07173 -0.00002 0.00000 -0.00003 -0.00003 2.07171 R14 2.27150 0.00005 0.00000 0.00005 0.00005 2.27155 R15 2.21314 -0.00010 0.00000 -0.00007 -0.00007 2.21307 A1 2.02703 0.00010 0.00000 -0.00095 -0.00095 2.02608 A2 2.03575 0.00002 0.00000 0.00006 0.00006 2.03581 A3 2.03287 -0.00004 0.00000 0.00011 0.00011 2.03297 A4 1.65494 -0.00010 0.00000 -0.00061 -0.00061 1.65433 A5 1.58831 -0.00001 0.00000 0.00099 0.00099 1.58930 A6 2.03482 0.00001 0.00000 0.00025 0.00025 2.03507 A7 2.00954 0.00011 0.00000 0.00099 0.00099 2.01053 A8 2.00434 -0.00002 0.00000 0.00043 0.00043 2.00477 A9 1.49177 -0.00002 0.00000 -0.00055 -0.00055 1.49122 A10 1.94005 -0.00005 0.00000 -0.00012 -0.00012 1.93993 A11 1.98563 -0.00003 0.00000 -0.00049 -0.00049 1.98514 A12 1.99601 0.00003 0.00000 -0.00034 -0.00034 1.99567 A13 1.90827 -0.00000 0.00000 -0.00019 -0.00019 1.90808 A14 1.91906 0.00007 0.00000 0.00083 0.00083 1.91989 A15 1.96917 -0.00002 0.00000 -0.00015 -0.00015 1.96902 A16 1.88115 -0.00002 0.00000 0.00003 0.00003 1.88118 A17 1.89231 -0.00001 0.00000 -0.00048 -0.00048 1.89183 A18 1.89167 -0.00002 0.00000 -0.00004 -0.00004 1.89163 A19 1.91404 0.00000 0.00000 0.00012 0.00012 1.91416 A20 1.96008 0.00004 0.00000 -0.00004 -0.00004 1.96004 A21 1.92184 -0.00003 0.00000 0.00000 0.00000 1.92184 A22 1.88987 -0.00003 0.00000 -0.00027 -0.00027 1.88960 A23 1.88220 0.00001 0.00000 0.00005 0.00005 1.88225 A24 1.89389 0.00000 0.00000 0.00013 0.00013 1.89403 A25 1.94920 -0.00017 0.00000 -0.00174 -0.00174 1.94746 A26 3.15392 -0.00003 0.00000 -0.00058 -0.00058 3.15333 A27 3.14476 -0.00009 0.00000 -0.00037 -0.00037 3.14439 D1 -1.19957 0.00003 0.00000 0.00192 0.00192 -1.19766 D2 1.08747 0.00004 0.00000 0.00319 0.00319 1.09066 D3 3.09097 0.00006 0.00000 0.00261 0.00261 3.09358 D4 0.72979 -0.00001 0.00000 0.00046 0.00046 0.73025 D5 3.01682 0.00000 0.00000 0.00173 0.00173 3.01856 D6 -1.26286 0.00002 0.00000 0.00115 0.00115 -1.26170 D7 -3.03982 -0.00001 0.00000 0.00119 0.00119 -3.03863 D8 -0.75279 0.00001 0.00000 0.00246 0.00246 -0.75032 D9 1.25072 0.00002 0.00000 0.00188 0.00188 1.25260 D10 1.18228 0.00002 0.00000 0.01691 0.01691 1.19919 D11 -0.96208 0.00001 0.00000 0.01763 0.01762 -0.94446 D12 -3.00041 0.00001 0.00000 0.01731 0.01731 -2.98310 D13 -2.87303 -0.00000 0.00000 0.00400 0.00400 -2.86903 D14 -0.81099 0.00001 0.00000 0.00441 0.00441 -0.80659 D15 1.30297 0.00002 0.00000 0.00484 0.00484 1.30781 D16 1.09271 -0.00003 0.00000 0.00254 0.00254 1.09524 D17 -3.12844 -0.00001 0.00000 0.00294 0.00294 -3.12550 D18 -1.01448 0.00000 0.00000 0.00338 0.00338 -1.01110 D19 -1.19063 0.00001 0.00000 0.00356 0.00356 -1.18707 D20 0.87141 0.00002 0.00000 0.00397 0.00397 0.87538 D21 2.98537 0.00004 0.00000 0.00441 0.00441 2.98978 D22 2.87727 -0.00003 0.00000 -0.00015 -0.00015 2.87712 D23 -1.30381 -0.00005 0.00000 -0.00043 -0.00043 -1.30424 D24 0.80880 -0.00003 0.00000 -0.00029 -0.00029 0.80851 D25 -1.08585 0.00005 0.00000 0.00159 0.00159 -1.08426 D26 1.01625 0.00004 0.00000 0.00131 0.00131 1.01756 D27 3.12887 0.00005 0.00000 0.00145 0.00145 3.13032 D28 1.19210 -0.00001 0.00000 0.00047 0.00047 1.19257 D29 -2.98899 -0.00002 0.00000 0.00019 0.00019 -2.98879 D30 -0.87637 -0.00001 0.00000 0.00034 0.00034 -0.87604 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.037061 0.001800 NO RMS Displacement 0.008721 0.001200 NO Predicted change in Energy=-1.184040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160529 -0.143106 -0.048162 2 6 0 -0.003332 -0.008572 1.421024 3 6 0 1.447793 -0.021200 1.927714 4 1 0 1.452740 -0.197726 3.011370 5 1 0 2.003526 -0.837875 1.452993 6 1 0 1.976377 0.918963 1.727746 7 6 0 -0.801014 1.141504 2.053199 8 1 0 -0.846007 1.005540 3.141603 9 1 0 -0.352826 2.121495 1.847315 10 1 0 -1.828859 1.141632 1.671874 11 8 0 -0.627332 -1.239786 1.489587 12 7 0 0.467931 1.408769 -1.146759 13 7 0 1.664479 1.518608 -1.113048 14 7 0 2.829285 1.637337 -1.088053 15 1 0 0.477345 -0.866629 -0.540601 16 1 0 -1.163628 -0.038114 -0.437231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483684 0.000000 3 C 2.550618 1.537094 0.000000 4 H 3.459242 2.164515 1.097950 0.000000 5 H 2.723841 2.171691 1.095973 1.772482 0.000000 6 H 2.974594 2.207634 1.096947 1.780135 1.778399 7 C 2.544831 1.535779 2.534711 2.791242 3.484772 8 H 3.458883 2.167700 2.790921 2.597893 3.790702 9 H 2.959431 2.200241 2.799971 3.161310 3.803388 10 H 2.718897 2.172198 3.486270 3.789066 4.318974 11 O 1.945582 1.382015 2.446028 2.780002 2.661633 12 N 2.002546 2.970598 3.529494 4.565163 3.763532 13 N 2.688109 3.396379 3.415289 4.472299 3.500362 14 N 3.631851 4.126525 3.708655 4.697617 3.642180 15 H 1.082989 2.194375 2.783721 3.743705 2.510871 16 H 1.081020 2.190952 3.523176 4.331709 3.774047 6 7 8 9 10 6 H 0.000000 7 C 2.805235 0.000000 8 H 3.157901 1.097786 0.000000 9 H 2.624037 1.097107 1.778698 0.000000 10 H 3.812155 1.096300 1.773308 1.780333 0.000000 11 O 3.390607 2.453236 2.796152 3.391391 2.673583 12 N 3.283002 3.452736 4.503230 3.185295 3.645724 13 N 2.920097 4.030631 4.966673 3.632732 4.483449 14 N 3.028571 4.826219 5.638877 4.356217 5.437024 15 H 3.252819 3.520597 4.337616 3.914105 3.774485 16 H 3.932271 2.779430 3.741411 3.246608 2.506523 11 12 13 14 15 11 O 0.000000 12 N 3.894197 0.000000 13 N 4.431123 1.202051 0.000000 14 N 5.183655 2.373116 1.171108 0.000000 15 H 2.341202 2.354771 2.725131 3.478673 0.000000 16 H 2.333294 2.293226 3.298226 4.378819 1.841172 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264736 -0.886589 0.656014 2 6 0 -1.168558 0.110390 0.031150 3 6 0 -0.714889 1.573693 0.155991 4 1 0 -1.558381 2.236755 -0.077169 5 1 0 -0.399811 1.782011 1.184819 6 1 0 0.115618 1.820441 -0.516815 7 6 0 -1.594852 -0.216771 -1.407550 8 1 0 -2.453187 0.406829 -1.689541 9 1 0 -0.789101 -0.040156 -2.130888 10 1 0 -1.903832 -1.266145 -1.479801 11 8 0 -2.079659 -0.273951 0.996624 12 7 0 1.516544 -1.134260 -0.224834 13 7 0 2.214446 -0.164710 -0.091297 14 7 0 2.904300 0.773738 0.030823 15 1 0 0.147965 -0.628788 1.623527 16 1 0 -0.510815 -1.927056 0.496397 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4801642 1.2177600 1.1476343 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.9320145937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.264736 -0.886589 0.656014 2 C 2 1.9255 1.100 -1.168558 0.110390 0.031150 3 C 3 1.9255 1.100 -0.714889 1.573693 0.155991 4 H 4 1.4430 1.100 -1.558381 2.236755 -0.077169 5 H 5 1.4430 1.100 -0.399811 1.782011 1.184819 6 H 6 1.4430 1.100 0.115618 1.820441 -0.516815 7 C 7 1.9255 1.100 -1.594852 -0.216771 -1.407550 8 H 8 1.4430 1.100 -2.453187 0.406829 -1.689541 9 H 9 1.4430 1.100 -0.789101 -0.040156 -2.130888 10 H 10 1.4430 1.100 -1.903832 -1.266145 -1.479801 11 O 11 1.7500 1.100 -2.079659 -0.273951 0.996624 12 N 12 1.8300 1.100 1.516544 -1.134260 -0.224834 13 N 13 1.8300 1.100 2.214446 -0.164710 -0.091297 14 N 14 1.8300 1.100 2.904300 0.773738 0.030823 15 H 15 1.4430 1.100 0.147965 -0.628788 1.623527 16 H 16 1.4430 1.100 -0.510815 -1.927056 0.496397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.004871 -0.001442 -0.000115 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5573307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1354 336. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-14 for 1316 1235. Error on total polarization charges = 0.00682 SCF Done: E(RB3LYP) = -396.713001489 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000025730 0.000057659 -0.000022132 2 6 0.000108343 -0.000025947 0.000071441 3 6 -0.000072767 0.000020808 -0.000038193 4 1 -0.000009854 0.000020207 -0.000006953 5 1 0.000018299 0.000005347 0.000008625 6 1 0.000014664 0.000033816 0.000015474 7 6 -0.000030340 0.000019098 -0.000037246 8 1 0.000024341 0.000006929 0.000001570 9 1 0.000001931 0.000044034 0.000013230 10 1 0.000024443 -0.000014609 0.000009055 11 8 -0.000015226 -0.000092722 0.000030254 12 7 -0.000113384 -0.000020134 -0.000071090 13 7 0.000092251 -0.000021606 0.000033823 14 7 -0.000063426 -0.000034812 -0.000052611 15 1 0.000002797 0.000005097 0.000004112 16 1 -0.000007804 -0.000003165 0.000040642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113384 RMS 0.000042341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171078 RMS 0.000040756 Search for a saddle point. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02742 -0.00057 0.00213 0.00375 0.01342 Eigenvalues --- 0.03772 0.04880 0.05219 0.05373 0.05384 Eigenvalues --- 0.05715 0.05720 0.06434 0.09288 0.12383 Eigenvalues --- 0.13614 0.15878 0.15928 0.15990 0.15996 Eigenvalues --- 0.16005 0.16035 0.17701 0.19434 0.21464 Eigenvalues --- 0.23078 0.24105 0.26100 0.28634 0.28725 Eigenvalues --- 0.33770 0.33782 0.33946 0.33954 0.34103 Eigenvalues --- 0.34156 0.34556 0.35618 0.35912 0.48846 Eigenvalues --- 1.02499 1.19643 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.69970 0.25797 -0.22514 0.20699 -0.15015 D24 D6 D23 D14 D22 1 0.14845 0.14622 0.14448 -0.14281 0.13895 RFO step: Lambda0=7.752492173D-10 Lambda=-5.76422208D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10273570 RMS(Int)= 0.04642421 Iteration 2 RMS(Cart)= 0.08855168 RMS(Int)= 0.00721110 Iteration 3 RMS(Cart)= 0.01286015 RMS(Int)= 0.00011386 Iteration 4 RMS(Cart)= 0.00021341 RMS(Int)= 0.00002282 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80376 0.00005 0.00000 -0.00510 -0.00510 2.79865 R2 3.78426 -0.00002 0.00000 -0.00372 -0.00372 3.78055 R3 2.04655 -0.00000 0.00000 -0.00038 -0.00038 2.04617 R4 2.04283 -0.00001 0.00000 0.00051 0.00051 2.04334 R5 2.90469 -0.00008 0.00000 -0.00457 -0.00457 2.90012 R6 2.90220 0.00002 0.00000 -0.00083 -0.00083 2.90138 R7 2.61163 0.00009 0.00000 0.01052 0.01052 2.62215 R8 2.07483 -0.00001 0.00000 -0.00031 -0.00031 2.07452 R9 2.07109 0.00001 0.00000 0.00048 0.00048 2.07157 R10 2.07293 0.00002 0.00000 0.00245 0.00245 2.07538 R11 2.07451 -0.00000 0.00000 -0.00014 -0.00014 2.07437 R12 2.07323 0.00003 0.00000 0.00115 0.00115 2.07438 R13 2.07171 -0.00002 0.00000 -0.00061 -0.00061 2.07110 R14 2.27155 0.00006 0.00000 0.00180 0.00180 2.27334 R15 2.21307 -0.00005 0.00000 -0.00094 -0.00094 2.21213 A1 2.02608 0.00017 0.00000 -0.01638 -0.01641 2.00967 A2 2.03581 0.00001 0.00000 0.00179 0.00175 2.03756 A3 2.03297 -0.00006 0.00000 -0.00496 -0.00492 2.02805 A4 1.65433 -0.00009 0.00000 -0.00232 -0.00237 1.65196 A5 1.58930 -0.00004 0.00000 0.01651 0.01650 1.60580 A6 2.03507 0.00003 0.00000 0.00580 0.00580 2.04086 A7 2.01053 0.00009 0.00000 0.01165 0.01165 2.02218 A8 2.00477 -0.00005 0.00000 -0.00053 -0.00057 2.00421 A9 1.49122 -0.00001 0.00000 -0.01044 -0.01043 1.48079 A10 1.93993 -0.00003 0.00000 -0.00146 -0.00149 1.93844 A11 1.98514 -0.00001 0.00000 -0.00084 -0.00080 1.98434 A12 1.99567 0.00002 0.00000 0.00028 0.00026 1.99593 A13 1.90808 -0.00005 0.00000 -0.00965 -0.00965 1.89843 A14 1.91989 0.00002 0.00000 0.00979 0.00977 1.92966 A15 1.96902 0.00003 0.00000 0.00325 0.00319 1.97222 A16 1.88118 0.00001 0.00000 0.00047 0.00050 1.88168 A17 1.89183 -0.00000 0.00000 -0.00806 -0.00808 1.88375 A18 1.89163 -0.00001 0.00000 0.00395 0.00388 1.89551 A19 1.91416 -0.00003 0.00000 -0.00115 -0.00115 1.91301 A20 1.96004 0.00005 0.00000 0.00016 0.00016 1.96020 A21 1.92184 -0.00002 0.00000 0.00069 0.00069 1.92252 A22 1.88960 -0.00001 0.00000 -0.00221 -0.00221 1.88739 A23 1.88225 0.00002 0.00000 0.00069 0.00069 1.88294 A24 1.89403 -0.00000 0.00000 0.00182 0.00182 1.89584 A25 1.94746 -0.00011 0.00000 -0.03800 -0.03800 1.90946 A26 3.15333 0.00001 0.00000 -0.01018 -0.01018 3.14315 A27 3.14439 -0.00008 0.00000 -0.00619 -0.00619 3.13820 D1 -1.19766 0.00002 0.00000 0.02452 0.02450 -1.17316 D2 1.09066 0.00001 0.00000 0.03373 0.03373 1.12439 D3 3.09358 0.00002 0.00000 0.02903 0.02905 3.12263 D4 0.73025 0.00003 0.00000 0.01095 0.01093 0.74118 D5 3.01856 0.00001 0.00000 0.02016 0.02017 3.03873 D6 -1.26170 0.00003 0.00000 0.01546 0.01549 -1.24622 D7 -3.03863 -0.00000 0.00000 0.01711 0.01708 -3.02156 D8 -0.75032 -0.00001 0.00000 0.02632 0.02631 -0.72401 D9 1.25260 -0.00000 0.00000 0.02162 0.02163 1.27423 D10 1.19919 0.00005 0.00000 0.41570 0.41577 1.61496 D11 -0.94446 0.00003 0.00000 0.42185 0.42183 -0.52263 D12 -2.98310 0.00001 0.00000 0.41446 0.41442 -2.56869 D13 -2.86903 -0.00001 0.00000 0.05839 0.05841 -2.81062 D14 -0.80659 -0.00002 0.00000 0.05897 0.05895 -0.74764 D15 1.30781 0.00001 0.00000 0.07320 0.07322 1.38103 D16 1.09524 0.00001 0.00000 0.04938 0.04939 1.14463 D17 -3.12550 -0.00000 0.00000 0.04997 0.04993 -3.07557 D18 -1.01110 0.00002 0.00000 0.06420 0.06420 -0.94690 D19 -1.18707 0.00001 0.00000 0.05107 0.05109 -1.13598 D20 0.87538 0.00000 0.00000 0.05165 0.05163 0.92701 D21 2.98978 0.00003 0.00000 0.06589 0.06590 3.05568 D22 2.87712 -0.00003 0.00000 0.00232 0.00233 2.87946 D23 -1.30424 -0.00003 0.00000 -0.00114 -0.00113 -1.30537 D24 0.80851 -0.00002 0.00000 0.00176 0.00177 0.81029 D25 -1.08426 0.00002 0.00000 0.01741 0.01740 -1.06686 D26 1.01756 0.00001 0.00000 0.01394 0.01393 1.03149 D27 3.13032 0.00003 0.00000 0.01685 0.01683 -3.13604 D28 1.19257 -0.00000 0.00000 0.01512 0.01512 1.20770 D29 -2.98879 -0.00001 0.00000 0.01165 0.01166 -2.97714 D30 -0.87604 0.00001 0.00000 0.01456 0.01456 -0.86148 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.942495 0.001800 NO RMS Displacement 0.187176 0.001200 NO Predicted change in Energy=-2.103331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103136 -0.049704 -0.036484 2 6 0 0.002907 0.012933 1.439370 3 6 0 1.428207 0.024261 2.008251 4 1 0 1.388839 -0.267880 3.065719 5 1 0 2.058281 -0.702757 1.482737 6 1 0 1.906597 1.010978 1.947649 7 6 0 -0.864703 1.091908 2.102951 8 1 0 -0.934283 0.897114 3.180996 9 1 0 -0.454392 2.100487 1.963686 10 1 0 -1.879683 1.066894 1.690204 11 8 0 -0.575469 -1.248002 1.409293 12 7 0 0.550896 1.573783 -1.005428 13 7 0 1.708240 1.425300 -1.298209 14 7 0 2.833222 1.278811 -1.586800 15 1 0 0.567378 -0.731305 -0.544677 16 1 0 -1.096954 0.058020 -0.448686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480983 0.000000 3 C 2.555664 1.534677 0.000000 4 H 3.449239 2.155151 1.097786 0.000000 5 H 2.721439 2.176845 1.096228 1.772880 0.000000 6 H 3.016761 2.208726 1.098243 1.775847 1.782145 7 C 2.541741 1.535342 2.531062 2.802570 3.485588 8 H 3.455350 2.166417 2.778230 2.601422 3.794617 9 H 2.957596 2.200434 2.803012 3.197052 3.795130 10 H 2.717418 2.172072 3.482868 3.789050 4.322299 11 O 1.936308 1.387581 2.447880 2.750071 2.690599 12 N 2.000580 2.951877 3.500422 4.546219 3.694023 13 N 2.654933 3.520977 3.601945 4.691775 3.519207 14 N 3.576399 4.332532 4.058615 5.111207 3.734863 15 H 1.082788 2.192934 2.798097 3.731557 2.516746 16 H 1.081291 2.185517 3.523368 4.316992 3.776862 6 7 8 9 10 6 H 0.000000 7 C 2.776827 0.000000 8 H 3.099146 1.097710 0.000000 9 H 2.600299 1.097716 1.777708 0.000000 10 H 3.795434 1.095980 1.773434 1.781730 0.000000 11 O 3.399038 2.457641 2.805210 3.396231 2.671821 12 N 3.297777 3.449369 4.493305 3.178625 3.664844 13 N 3.278201 4.277743 5.227350 3.971500 4.683189 14 N 3.663700 5.227222 6.088651 4.908106 5.744139 15 H 3.322762 3.519219 4.334441 3.918539 3.770454 16 H 3.958771 2.762919 3.728959 3.225538 2.491052 11 12 13 14 15 11 O 0.000000 12 N 3.880985 0.000000 13 N 4.437616 1.203002 0.000000 14 N 5.194278 2.373607 1.170609 0.000000 15 H 2.321869 2.350744 2.553493 3.203223 0.000000 16 H 2.330177 2.307144 3.234233 4.269885 1.844520 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160550 -0.644989 0.765264 2 6 0 -1.208853 0.109283 0.040386 3 6 0 -0.855817 1.555315 -0.333229 4 1 0 -1.783978 2.102493 -0.543581 5 1 0 -0.352766 2.056831 0.501719 6 1 0 -0.213810 1.624466 -1.221590 7 6 0 -1.829418 -0.632902 -1.151811 8 1 0 -2.757107 -0.130953 -1.455795 9 1 0 -1.157377 -0.663550 -2.019223 10 1 0 -2.080697 -1.661030 -0.867236 11 8 0 -1.928990 -0.001587 1.221272 12 7 0 1.486778 -1.045432 -0.296938 13 7 0 2.296992 -0.173592 -0.121833 14 7 0 3.086876 0.672671 0.052089 15 1 0 0.366815 -0.115635 1.548910 16 1 0 -0.355867 -1.695699 0.929734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6058195 1.1412068 1.0989489 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 358.6708930265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.160550 -0.644989 0.765264 2 C 2 1.9255 1.100 -1.208853 0.109283 0.040386 3 C 3 1.9255 1.100 -0.855817 1.555315 -0.333229 4 H 4 1.4430 1.100 -1.783978 2.102493 -0.543581 5 H 5 1.4430 1.100 -0.352766 2.056831 0.501719 6 H 6 1.4430 1.100 -0.213810 1.624466 -1.221590 7 C 7 1.9255 1.100 -1.829418 -0.632902 -1.151811 8 H 8 1.4430 1.100 -2.757107 -0.130953 -1.455795 9 H 9 1.4430 1.100 -1.157377 -0.663550 -2.019223 10 H 10 1.4430 1.100 -2.080697 -1.661030 -0.867236 11 O 11 1.7500 1.100 -1.928990 -0.001587 1.221272 12 N 12 1.8300 1.100 1.486778 -1.045432 -0.296938 13 N 13 1.8300 1.100 2.296992 -0.173592 -0.121833 14 N 14 1.8300 1.100 3.086876 0.672671 0.052089 15 H 15 1.4430 1.100 0.366815 -0.115635 1.548910 16 H 16 1.4430 1.100 -0.355867 -1.695699 0.929734 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991960 0.123593 -0.026612 -0.005631 Ang= 14.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5655387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1371 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1341 1152. Error on total polarization charges = 0.00703 SCF Done: E(RB3LYP) = -396.712854722 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000618901 -0.000609082 0.000540700 2 6 -0.000740480 -0.001596678 -0.000198048 3 6 0.000638501 0.000204753 0.000505342 4 1 0.000412163 -0.000102351 0.000094027 5 1 -0.000238059 0.000111022 -0.000001091 6 1 -0.000448177 -0.000386243 -0.000665647 7 6 0.000174839 0.000023413 0.000419205 8 1 -0.000223924 0.000019233 0.000135476 9 1 -0.000107893 -0.000454823 -0.000280196 10 1 -0.000164135 0.000021753 -0.000045732 11 8 0.000334753 0.002238712 0.000290604 12 7 0.001222723 0.000366977 -0.000274059 13 7 -0.001521914 0.000375202 0.000235892 14 7 0.000740093 -0.000063805 -0.000089274 15 1 0.000283484 -0.000115028 -0.000239825 16 1 0.000256929 -0.000033054 -0.000427375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238712 RMS 0.000593863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179149 RMS 0.000472444 Search for a saddle point. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02753 0.00030 0.00226 0.00359 0.01283 Eigenvalues --- 0.03754 0.04875 0.05216 0.05369 0.05382 Eigenvalues --- 0.05713 0.05720 0.06421 0.09285 0.12386 Eigenvalues --- 0.13613 0.15882 0.15922 0.15990 0.15996 Eigenvalues --- 0.16003 0.16034 0.17715 0.19441 0.21432 Eigenvalues --- 0.23082 0.24105 0.26082 0.28635 0.28727 Eigenvalues --- 0.33770 0.33782 0.33946 0.33954 0.34102 Eigenvalues --- 0.34156 0.34559 0.35618 0.35912 0.48844 Eigenvalues --- 1.02501 1.19637 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.70177 0.25799 -0.22552 0.20382 -0.15109 D24 D23 D6 D22 D14 1 0.14807 0.14458 0.14402 0.13903 -0.13883 RFO step: Lambda0=3.583451466D-06 Lambda=-1.97162844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08983690 RMS(Int)= 0.00514855 Iteration 2 RMS(Cart)= 0.00788723 RMS(Int)= 0.00002556 Iteration 3 RMS(Cart)= 0.00005376 RMS(Int)= 0.00001637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79865 0.00024 0.00000 0.00319 0.00319 2.80185 R2 3.78055 0.00077 0.00000 0.00217 0.00217 3.78272 R3 2.04617 0.00036 0.00000 0.00084 0.00084 2.04701 R4 2.04334 -0.00008 0.00000 -0.00024 -0.00024 2.04310 R5 2.90012 0.00032 0.00000 0.00340 0.00340 2.90352 R6 2.90138 -0.00001 0.00000 0.00085 0.00085 2.90222 R7 2.62215 -0.00218 0.00000 -0.00829 -0.00829 2.61386 R8 2.07452 0.00010 0.00000 0.00026 0.00026 2.07477 R9 2.07157 -0.00021 0.00000 -0.00048 -0.00048 2.07109 R10 2.07538 -0.00050 0.00000 -0.00201 -0.00201 2.07337 R11 2.07437 0.00015 0.00000 0.00025 0.00025 2.07462 R12 2.07438 -0.00043 0.00000 -0.00115 -0.00115 2.07323 R13 2.07110 0.00017 0.00000 0.00056 0.00056 2.07166 R14 2.27334 -0.00085 0.00000 -0.00114 -0.00114 2.27220 R15 2.21213 0.00073 0.00000 0.00063 0.00063 2.21276 A1 2.00967 -0.00098 0.00000 0.00476 0.00476 2.01443 A2 2.03756 -0.00003 0.00000 -0.00172 -0.00173 2.03583 A3 2.02805 0.00065 0.00000 0.00469 0.00469 2.03274 A4 1.65196 0.00036 0.00000 0.00249 0.00248 1.65444 A5 1.60580 0.00008 0.00000 -0.00678 -0.00679 1.59901 A6 2.04086 -0.00032 0.00000 -0.00386 -0.00386 2.03700 A7 2.02218 -0.00122 0.00000 -0.01114 -0.01114 2.01104 A8 2.00421 0.00042 0.00000 0.00031 0.00027 2.00448 A9 1.48079 0.00044 0.00000 0.00923 0.00925 1.49005 A10 1.93844 0.00065 0.00000 0.00109 0.00105 1.93949 A11 1.98434 0.00021 0.00000 0.00331 0.00335 1.98769 A12 1.99593 -0.00064 0.00000 -0.00142 -0.00143 1.99450 A13 1.89843 0.00087 0.00000 0.01016 0.01018 1.90860 A14 1.92966 -0.00028 0.00000 -0.00750 -0.00753 1.92212 A15 1.97222 -0.00083 0.00000 -0.00544 -0.00548 1.96674 A16 1.88168 -0.00018 0.00000 -0.00020 -0.00018 1.88150 A17 1.88375 0.00020 0.00000 0.00583 0.00582 1.88957 A18 1.89551 0.00024 0.00000 -0.00231 -0.00238 1.89313 A19 1.91301 0.00032 0.00000 0.00150 0.00150 1.91451 A20 1.96020 -0.00038 0.00000 -0.00101 -0.00102 1.95918 A21 1.92252 0.00002 0.00000 -0.00067 -0.00068 1.92185 A22 1.88739 0.00015 0.00000 0.00227 0.00227 1.88967 A23 1.88294 -0.00015 0.00000 -0.00067 -0.00067 1.88228 A24 1.89584 0.00005 0.00000 -0.00138 -0.00139 1.89446 A25 1.90946 0.00054 0.00000 0.01964 0.01964 1.92910 A26 3.14315 -0.00010 0.00000 0.00499 0.00499 3.14814 A27 3.13820 0.00019 0.00000 0.00358 0.00358 3.14178 D1 -1.17316 0.00004 0.00000 -0.00937 -0.00939 -1.18255 D2 1.12439 0.00019 0.00000 -0.01908 -0.01907 1.10532 D3 3.12263 -0.00027 0.00000 -0.01630 -0.01628 3.10635 D4 0.74118 -0.00019 0.00000 -0.00393 -0.00395 0.73723 D5 3.03873 -0.00004 0.00000 -0.01364 -0.01363 3.02509 D6 -1.24622 -0.00050 0.00000 -0.01086 -0.01084 -1.25706 D7 -3.02156 0.00017 0.00000 -0.00671 -0.00673 -3.02829 D8 -0.72401 0.00031 0.00000 -0.01641 -0.01641 -0.74042 D9 1.27423 -0.00015 0.00000 -0.01363 -0.01362 1.26061 D10 1.61496 -0.00032 0.00000 -0.18747 -0.18746 1.42750 D11 -0.52263 -0.00013 0.00000 -0.18885 -0.18885 -0.71148 D12 -2.56869 0.00015 0.00000 -0.18442 -0.18442 -2.75311 D13 -2.81062 -0.00001 0.00000 -0.05249 -0.05247 -2.86310 D14 -0.74764 0.00014 0.00000 -0.05097 -0.05098 -0.79862 D15 1.38103 -0.00033 0.00000 -0.06332 -0.06329 1.31774 D16 1.14463 -0.00009 0.00000 -0.04307 -0.04307 1.10156 D17 -3.07557 0.00006 0.00000 -0.04154 -0.04158 -3.11715 D18 -0.94690 -0.00041 0.00000 -0.05390 -0.05389 -1.00079 D19 -1.13598 0.00003 0.00000 -0.04499 -0.04499 -1.18097 D20 0.92701 0.00018 0.00000 -0.04347 -0.04349 0.88351 D21 3.05568 -0.00029 0.00000 -0.05582 -0.05581 2.99987 D22 2.87946 0.00036 0.00000 0.00004 0.00005 2.87951 D23 -1.30537 0.00051 0.00000 0.00328 0.00329 -1.30209 D24 0.81029 0.00034 0.00000 0.00035 0.00036 0.81065 D25 -1.06686 -0.00038 0.00000 -0.01498 -0.01499 -1.08185 D26 1.03149 -0.00022 0.00000 -0.01174 -0.01175 1.01974 D27 -3.13604 -0.00040 0.00000 -0.01467 -0.01468 3.13247 D28 1.20770 -0.00005 0.00000 -0.01056 -0.01056 1.19713 D29 -2.97714 0.00010 0.00000 -0.00733 -0.00733 -2.98446 D30 -0.86148 -0.00007 0.00000 -0.01026 -0.01025 -0.87173 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.458245 0.001800 NO RMS Displacement 0.091400 0.001200 NO Predicted change in Energy=-1.097096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134184 -0.093588 -0.042083 2 6 0 -0.004119 0.000211 1.431893 3 6 0 1.437683 0.007496 1.962851 4 1 0 1.430049 -0.207469 3.039498 5 1 0 2.025393 -0.774806 1.469134 6 1 0 1.940802 0.970142 1.807964 7 6 0 -0.839753 1.111527 2.084079 8 1 0 -0.897370 0.943669 3.167479 9 1 0 -0.412706 2.107449 1.912575 10 1 0 -1.861519 1.097208 1.687071 11 8 0 -0.602008 -1.246927 1.451788 12 7 0 0.503842 1.504783 -1.064363 13 7 0 1.697603 1.467482 -1.203289 14 7 0 2.859603 1.436231 -1.344307 15 1 0 0.524765 -0.791285 -0.544476 16 1 0 -1.132135 0.008720 -0.445242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482673 0.000000 3 C 2.549656 1.536478 0.000000 4 H 3.457735 2.164339 1.097923 0.000000 5 H 2.722426 2.172777 1.095972 1.772667 0.000000 6 H 2.976536 2.205656 1.097182 1.778852 1.779552 7 C 2.543757 1.535791 2.533831 2.793667 3.485035 8 H 3.458272 2.168010 2.789269 2.599687 3.792107 9 H 2.956827 2.199647 2.799334 3.166156 3.801100 10 H 2.718760 2.172199 3.485436 3.790205 4.319724 11 O 1.944403 1.383193 2.448490 2.780387 2.669538 12 N 2.001730 2.958556 3.503991 4.542173 3.732325 13 N 2.672224 3.463081 3.496222 4.569277 3.503876 14 N 3.605398 4.239145 3.873040 4.895214 3.674241 15 H 1.083233 2.193677 2.785348 3.742359 2.511331 16 H 1.081162 2.190006 3.521773 4.330697 3.774749 6 7 8 9 10 6 H 0.000000 7 C 2.797806 0.000000 8 H 3.147095 1.097840 0.000000 9 H 2.615991 1.097107 1.778783 0.000000 10 H 3.806364 1.096278 1.773349 1.780589 0.000000 11 O 3.392366 2.453288 2.798133 3.391165 2.671459 12 N 3.255911 3.445662 4.492965 3.172605 3.651224 13 N 3.061722 4.167934 5.109979 3.817273 4.599852 14 N 3.316361 5.054157 5.891832 4.665385 5.620782 15 H 3.262172 3.520214 4.337182 3.913900 3.773666 16 H 3.929913 2.774732 3.739118 3.237521 2.502712 11 12 13 14 15 11 O 0.000000 12 N 3.889194 0.000000 13 N 4.439107 1.202396 0.000000 14 N 5.196176 2.373327 1.170943 0.000000 15 H 2.337156 2.354283 2.628994 3.324609 0.000000 16 H 2.335896 2.301724 3.272620 4.333599 1.842599 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211867 -0.761075 0.728436 2 6 0 -1.191533 0.111383 0.037501 3 6 0 -0.768138 1.580733 -0.112542 4 1 0 -1.646788 2.188596 -0.365354 5 1 0 -0.362950 1.955087 0.834472 6 1 0 -0.012981 1.725703 -0.895185 7 6 0 -1.731265 -0.447172 -1.287399 8 1 0 -2.625581 0.113907 -1.588467 9 1 0 -0.994364 -0.380223 -2.097422 10 1 0 -2.019412 -1.497697 -1.164134 11 8 0 -2.006074 -0.128072 1.129475 12 7 0 1.495415 -1.089748 -0.263574 13 7 0 2.256845 -0.172270 -0.107958 14 7 0 3.004165 0.716736 0.041333 15 1 0 0.271276 -0.349080 1.606062 16 1 0 -0.438763 -1.817947 0.749647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5514444 1.1760467 1.1219532 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.7596420579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.211867 -0.761075 0.728436 2 C 2 1.9255 1.100 -1.191533 0.111383 0.037501 3 C 3 1.9255 1.100 -0.768138 1.580733 -0.112542 4 H 4 1.4430 1.100 -1.646788 2.188596 -0.365354 5 H 5 1.4430 1.100 -0.362950 1.955087 0.834472 6 H 6 1.4430 1.100 -0.012981 1.725703 -0.895185 7 C 7 1.9255 1.100 -1.731265 -0.447172 -1.287399 8 H 8 1.4430 1.100 -2.625581 0.113907 -1.588467 9 H 9 1.4430 1.100 -0.994364 -0.380223 -2.097422 10 H 10 1.4430 1.100 -2.019412 -1.497697 -1.164134 11 O 11 1.7500 1.100 -2.006074 -0.128072 1.129475 12 N 12 1.8300 1.100 1.495415 -1.089748 -0.263574 13 N 13 1.8300 1.100 2.256845 -0.172270 -0.107958 14 N 14 1.8300 1.100 3.004165 0.716736 0.041333 15 H 15 1.4430 1.100 0.271276 -0.349080 1.606062 16 H 16 1.4430 1.100 -0.438763 -1.817947 0.749647 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998325 -0.056355 0.012495 0.003914 Ang= -6.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1240 408. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1351 305. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -396.712965135 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000162559 0.000224745 -0.000033862 2 6 -0.000168821 -0.000100641 0.000064194 3 6 0.000001989 -0.000052854 -0.000128551 4 1 0.000070302 0.000064927 -0.000020251 5 1 0.000008610 -0.000099684 -0.000005241 6 1 -0.000001079 0.000107125 -0.000016781 7 6 0.000024946 0.000023183 0.000076745 8 1 -0.000012230 -0.000023084 -0.000017800 9 1 -0.000080759 -0.000036610 -0.000057250 10 1 0.000042666 -0.000015527 -0.000001629 11 8 0.000019800 0.000076989 -0.000010106 12 7 0.000033659 -0.000015756 0.000039053 13 7 -0.000172661 -0.000069132 0.000045536 14 7 0.000076940 0.000028138 0.000088832 15 1 -0.000055388 -0.000065522 0.000019256 16 1 0.000049469 -0.000046297 -0.000042146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224745 RMS 0.000074647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348556 RMS 0.000104453 Search for a saddle point. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02807 0.00017 0.00231 0.00299 0.01286 Eigenvalues --- 0.03751 0.04871 0.05221 0.05368 0.05380 Eigenvalues --- 0.05709 0.05720 0.06409 0.09281 0.12383 Eigenvalues --- 0.13601 0.15878 0.15923 0.15987 0.15996 Eigenvalues --- 0.16003 0.16037 0.17689 0.19434 0.21334 Eigenvalues --- 0.22986 0.24103 0.26073 0.28639 0.28724 Eigenvalues --- 0.33770 0.33782 0.33945 0.33954 0.34102 Eigenvalues --- 0.34155 0.34553 0.35618 0.35912 0.48830 Eigenvalues --- 1.02497 1.19631 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D24 1 -0.69653 0.25978 -0.22630 0.20947 0.15518 D23 D9 D6 D22 D14 1 0.15197 -0.15091 0.14729 0.14490 -0.14286 RFO step: Lambda0=9.085241779D-07 Lambda=-9.81853345D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08624073 RMS(Int)= 0.02856586 Iteration 2 RMS(Cart)= 0.06050245 RMS(Int)= 0.00251040 Iteration 3 RMS(Cart)= 0.00390257 RMS(Int)= 0.00000989 Iteration 4 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80185 -0.00012 0.00000 0.00096 0.00096 2.80281 R2 3.78272 -0.00017 0.00000 0.01000 0.01000 3.79272 R3 2.04701 -0.00000 0.00000 -0.00088 -0.00088 2.04614 R4 2.04310 -0.00003 0.00000 -0.00063 -0.00063 2.04247 R5 2.90352 0.00001 0.00000 0.00162 0.00162 2.90515 R6 2.90222 -0.00001 0.00000 -0.00033 -0.00033 2.90190 R7 2.61386 -0.00008 0.00000 -0.00338 -0.00338 2.61047 R8 2.07477 -0.00003 0.00000 -0.00021 -0.00021 2.07456 R9 2.07109 0.00008 0.00000 0.00059 0.00059 2.07168 R10 2.07337 0.00009 0.00000 0.00002 0.00002 2.07339 R11 2.07462 -0.00001 0.00000 -0.00030 -0.00030 2.07431 R12 2.07323 -0.00005 0.00000 -0.00031 -0.00031 2.07292 R13 2.07166 -0.00004 0.00000 -0.00035 -0.00035 2.07131 R14 2.27220 -0.00011 0.00000 -0.00141 -0.00141 2.27079 R15 2.21276 0.00007 0.00000 0.00084 0.00084 2.21361 A1 2.01443 -0.00034 0.00000 0.01213 0.01212 2.02655 A2 2.03583 -0.00006 0.00000 -0.00034 -0.00035 2.03548 A3 2.03274 0.00016 0.00000 0.00432 0.00435 2.03709 A4 1.65444 0.00017 0.00000 -0.00143 -0.00145 1.65299 A5 1.59901 0.00012 0.00000 -0.01443 -0.01444 1.58457 A6 2.03700 -0.00007 0.00000 -0.00247 -0.00249 2.03451 A7 2.01104 -0.00035 0.00000 -0.00491 -0.00491 2.00613 A8 2.00448 0.00012 0.00000 0.00204 0.00204 2.00652 A9 1.49005 0.00010 0.00000 -0.00188 -0.00189 1.48816 A10 1.93949 0.00017 0.00000 0.00254 0.00255 1.94204 A11 1.98769 0.00002 0.00000 -0.00134 -0.00135 1.98634 A12 1.99450 -0.00010 0.00000 0.00246 0.00246 1.99696 A13 1.90860 0.00012 0.00000 0.00137 0.00137 1.90997 A14 1.92212 -0.00004 0.00000 -0.00377 -0.00377 1.91835 A15 1.96674 -0.00008 0.00000 0.00158 0.00158 1.96831 A16 1.88150 -0.00003 0.00000 -0.00038 -0.00038 1.88112 A17 1.88957 -0.00004 0.00000 0.00215 0.00214 1.89172 A18 1.89313 0.00006 0.00000 -0.00094 -0.00095 1.89218 A19 1.91451 -0.00000 0.00000 -0.00024 -0.00024 1.91427 A20 1.95918 0.00002 0.00000 0.00145 0.00145 1.96063 A21 1.92185 -0.00003 0.00000 -0.00095 -0.00095 1.92090 A22 1.88967 0.00003 0.00000 0.00093 0.00093 1.89060 A23 1.88228 0.00001 0.00000 0.00025 0.00025 1.88252 A24 1.89446 -0.00002 0.00000 -0.00146 -0.00146 1.89300 A25 1.92910 -0.00033 0.00000 0.02125 0.02125 1.95034 A26 3.14814 -0.00013 0.00000 0.00617 0.00617 3.15431 A27 3.14178 0.00016 0.00000 0.00513 0.00513 3.14692 D1 -1.18255 0.00004 0.00000 -0.01791 -0.01791 -1.20046 D2 1.10532 0.00006 0.00000 -0.01701 -0.01701 1.08831 D3 3.10635 0.00002 0.00000 -0.01491 -0.01492 3.09144 D4 0.73723 -0.00001 0.00000 -0.01146 -0.01145 0.72577 D5 3.02509 0.00001 0.00000 -0.01056 -0.01055 3.01454 D6 -1.25706 -0.00003 0.00000 -0.00846 -0.00846 -1.26552 D7 -3.02829 0.00002 0.00000 -0.01001 -0.01001 -3.03830 D8 -0.74042 0.00004 0.00000 -0.00911 -0.00911 -0.74953 D9 1.26061 -0.00001 0.00000 -0.00701 -0.00702 1.25359 D10 1.42750 -0.00018 0.00000 -0.33317 -0.33314 1.09436 D11 -0.71148 -0.00009 0.00000 -0.33677 -0.33676 -1.04824 D12 -2.75311 -0.00004 0.00000 -0.33261 -0.33266 -3.08577 D13 -2.86310 -0.00001 0.00000 -0.01688 -0.01688 -2.87998 D14 -0.79862 0.00000 0.00000 -0.01876 -0.01877 -0.81738 D15 1.31774 0.00000 0.00000 -0.02158 -0.02158 1.29616 D16 1.10156 -0.00002 0.00000 -0.01769 -0.01768 1.08387 D17 -3.11715 -0.00001 0.00000 -0.01957 -0.01957 -3.13671 D18 -1.00079 -0.00001 0.00000 -0.02239 -0.02239 -1.02318 D19 -1.18097 -0.00006 0.00000 -0.02230 -0.02230 -1.20327 D20 0.88351 -0.00004 0.00000 -0.02419 -0.02418 0.85933 D21 2.99987 -0.00004 0.00000 -0.02700 -0.02700 2.97287 D22 2.87951 0.00011 0.00000 -0.00145 -0.00145 2.87806 D23 -1.30209 0.00016 0.00000 0.00052 0.00052 -1.30157 D24 0.81065 0.00012 0.00000 -0.00103 -0.00103 0.80962 D25 -1.08185 -0.00011 0.00000 -0.00413 -0.00413 -1.08598 D26 1.01974 -0.00007 0.00000 -0.00217 -0.00217 1.01757 D27 3.13247 -0.00010 0.00000 -0.00371 -0.00371 3.12876 D28 1.19713 -0.00002 0.00000 -0.00147 -0.00147 1.19567 D29 -2.98446 0.00003 0.00000 0.00049 0.00049 -2.98397 D30 -0.87173 -0.00001 0.00000 -0.00105 -0.00105 -0.87278 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.718634 0.001800 NO RMS Displacement 0.144697 0.001200 NO Predicted change in Energy=-6.541242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171075 -0.169573 -0.047602 2 6 0 -0.003310 -0.011515 1.417560 3 6 0 1.453133 -0.031723 1.909262 4 1 0 1.469376 -0.178562 2.997086 5 1 0 1.990595 -0.869760 1.450273 6 1 0 1.992747 0.894940 1.677013 7 6 0 -0.784280 1.156563 2.037077 8 1 0 -0.821889 1.038908 3.127784 9 1 0 -0.329546 2.128774 1.810571 10 1 0 -1.814769 1.159925 1.663582 11 8 0 -0.639061 -1.234675 1.506881 12 7 0 0.463407 1.361454 -1.179644 13 7 0 1.646718 1.537806 -1.067247 14 7 0 2.798523 1.724469 -0.964023 15 1 0 0.459078 -0.905125 -0.531603 16 1 0 -1.173700 -0.061065 -0.436397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483181 0.000000 3 C 2.546835 1.537337 0.000000 4 H 3.458509 2.166013 1.097810 0.000000 5 H 2.721527 2.171017 1.096286 1.772583 0.000000 6 H 2.964728 2.207538 1.097191 1.780145 1.779208 7 C 2.545691 1.535618 2.536607 2.789829 3.485722 8 H 3.459343 2.167562 2.794060 2.597925 3.790399 9 H 2.959783 2.200393 2.802755 3.157173 3.808422 10 H 2.719824 2.171217 3.487057 3.788851 4.318093 11 O 1.941615 1.381404 2.446687 2.789551 2.655458 12 N 2.007020 2.974616 3.530134 4.563847 3.771882 13 N 2.694288 3.361139 3.370534 4.415447 3.500362 14 N 3.639469 4.066429 3.626300 4.591137 3.634776 15 H 1.082769 2.193531 2.776472 3.741690 2.504921 16 H 1.080829 2.193040 3.521822 4.334566 3.771774 6 7 8 9 10 6 H 0.000000 7 C 2.812467 0.000000 8 H 3.169802 1.097679 0.000000 9 H 2.633104 1.096942 1.779118 0.000000 10 H 3.816750 1.096092 1.773230 1.779371 0.000000 11 O 3.389781 2.453613 2.798201 3.391285 2.672256 12 N 3.273684 3.456298 4.506657 3.187310 3.648923 13 N 2.839714 3.961303 4.892975 3.540720 4.425168 14 N 2.883134 4.708035 5.506384 4.200792 5.339053 15 H 3.235793 3.520599 4.337194 3.913088 3.775401 16 H 3.925154 2.784303 3.746612 3.249132 2.512310 11 12 13 14 15 11 O 0.000000 12 N 3.895220 0.000000 13 N 4.420132 1.201648 0.000000 14 N 5.165160 2.372982 1.171390 0.000000 15 H 2.338788 2.357405 2.768630 3.546090 0.000000 16 H 2.332280 2.292617 3.302895 4.386921 1.840507 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292707 -0.939158 0.617249 2 6 0 -1.157059 0.111847 0.027242 3 6 0 -0.686350 1.553926 0.276739 4 1 0 -1.503823 2.249829 0.047300 5 1 0 -0.423115 1.683306 1.333059 6 1 0 0.183325 1.828414 -0.333301 7 6 0 -1.527791 -0.105971 -1.446947 8 1 0 -2.365129 0.549859 -1.718335 9 1 0 -0.690463 0.106107 -2.123103 10 1 0 -1.847617 -1.142382 -1.605002 11 8 0 -2.109299 -0.327394 0.926454 12 7 0 1.523584 -1.155746 -0.208770 13 7 0 2.190893 -0.164342 -0.083165 14 7 0 2.851270 0.796790 0.027651 15 1 0 0.084923 -0.753312 1.614869 16 1 0 -0.540491 -1.963441 0.377165 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4503218 1.2410396 1.1631195 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.7066101389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.292707 -0.939158 0.617249 2 C 2 1.9255 1.100 -1.157059 0.111847 0.027242 3 C 3 1.9255 1.100 -0.686350 1.553926 0.276739 4 H 4 1.4430 1.100 -1.503823 2.249829 0.047300 5 H 5 1.4430 1.100 -0.423115 1.683306 1.333059 6 H 6 1.4430 1.100 0.183325 1.828414 -0.333301 7 C 7 1.9255 1.100 -1.527791 -0.105971 -1.446947 8 H 8 1.4430 1.100 -2.365129 0.549859 -1.718335 9 H 9 1.4430 1.100 -0.690463 0.106107 -2.123103 10 H 10 1.4430 1.100 -1.847617 -1.142382 -1.605002 11 O 11 1.7500 1.100 -2.109299 -0.327394 0.926454 12 N 12 1.8300 1.100 1.523584 -1.155746 -0.208770 13 N 13 1.8300 1.100 2.190893 -0.164342 -0.083165 14 N 14 1.8300 1.100 2.851270 0.796790 0.027651 15 H 15 1.4430 1.100 0.084923 -0.753312 1.614869 16 H 16 1.4430 1.100 -0.540491 -1.963441 0.377165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995081 -0.096684 0.021313 0.003317 Ang= -11.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5556963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1352 338. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1329 1108. Error on total polarization charges = 0.00679 SCF Done: E(RB3LYP) = -396.713001191 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000378894 -0.000512894 0.000185484 2 6 0.000756347 0.000401035 -0.000302639 3 6 0.000050803 0.000200419 0.000387668 4 1 -0.000078135 -0.000165249 0.000180713 5 1 -0.000026225 0.000118059 0.000028862 6 1 -0.000120829 -0.000328312 0.000010416 7 6 -0.000122949 -0.000213886 -0.000143190 8 1 0.000030700 0.000068364 0.000034849 9 1 0.000116964 0.000064842 0.000082072 10 1 -0.000068516 -0.000018232 0.000039214 11 8 -0.000363532 -0.000140945 0.000081522 12 7 0.000138030 0.000093941 -0.000376398 13 7 0.000056204 0.000388086 0.000094252 14 7 0.000016012 -0.000082868 -0.000325388 15 1 0.000119506 0.000118409 -0.000154577 16 1 -0.000125487 0.000009233 0.000177141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756347 RMS 0.000227543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213530 RMS 0.000309452 Search for a saddle point. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02594 0.00030 0.00094 0.00343 0.01308 Eigenvalues --- 0.03784 0.04894 0.05251 0.05363 0.05378 Eigenvalues --- 0.05702 0.05717 0.06425 0.09265 0.12365 Eigenvalues --- 0.13541 0.15840 0.15925 0.15987 0.15994 Eigenvalues --- 0.15999 0.16028 0.17562 0.19384 0.20996 Eigenvalues --- 0.22552 0.24108 0.26043 0.28620 0.28711 Eigenvalues --- 0.33769 0.33784 0.33946 0.33956 0.34101 Eigenvalues --- 0.34156 0.34538 0.35618 0.35912 0.48747 Eigenvalues --- 1.02468 1.19608 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.69565 0.25534 -0.22627 0.21849 -0.15494 D14 D15 D24 D6 D13 1 -0.15432 -0.14584 0.14520 0.14442 -0.14253 RFO step: Lambda0=7.994087908D-06 Lambda=-7.79286962D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04765214 RMS(Int)= 0.00146394 Iteration 2 RMS(Cart)= 0.00223128 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80281 0.00040 0.00000 0.00082 0.00082 2.80363 R2 3.79272 0.00073 0.00000 -0.00799 -0.00799 3.78473 R3 2.04614 0.00007 0.00000 0.00038 0.00038 2.04652 R4 2.04247 0.00005 0.00000 0.00045 0.00045 2.04292 R5 2.90515 0.00003 0.00000 0.00004 0.00004 2.90519 R6 2.90190 -0.00007 0.00000 -0.00155 -0.00155 2.90035 R7 2.61047 0.00030 0.00000 0.00268 0.00268 2.61315 R8 2.07456 0.00020 0.00000 0.00079 0.00079 2.07535 R9 2.07168 -0.00012 0.00000 -0.00056 -0.00056 2.07112 R10 2.07339 -0.00034 0.00000 -0.00066 -0.00066 2.07273 R11 2.07431 0.00002 0.00000 0.00010 0.00010 2.07441 R12 2.07292 0.00008 0.00000 0.00013 0.00013 2.07305 R13 2.07131 0.00006 0.00000 0.00021 0.00021 2.07153 R14 2.27079 0.00011 0.00000 0.00066 0.00066 2.27144 R15 2.21361 -0.00002 0.00000 -0.00045 -0.00045 2.21315 A1 2.02655 0.00107 0.00000 -0.00024 -0.00023 2.02632 A2 2.03548 0.00016 0.00000 -0.00035 -0.00036 2.03511 A3 2.03709 -0.00046 0.00000 -0.00498 -0.00499 2.03210 A4 1.65299 -0.00048 0.00000 0.00464 0.00464 1.65763 A5 1.58457 -0.00036 0.00000 0.00656 0.00657 1.59114 A6 2.03451 0.00015 0.00000 -0.00132 -0.00135 2.03316 A7 2.00613 0.00088 0.00000 0.00592 0.00593 2.01206 A8 2.00652 -0.00040 0.00000 -0.00114 -0.00115 2.00537 A9 1.48816 -0.00018 0.00000 0.00394 0.00395 1.49211 A10 1.94204 -0.00028 0.00000 -0.00137 -0.00138 1.94066 A11 1.98634 -0.00001 0.00000 -0.00376 -0.00378 1.98255 A12 1.99696 0.00005 0.00000 -0.00266 -0.00267 1.99429 A13 1.90997 -0.00013 0.00000 -0.00205 -0.00205 1.90792 A14 1.91835 0.00004 0.00000 0.00135 0.00135 1.91970 A15 1.96831 0.00006 0.00000 0.00154 0.00154 1.96986 A16 1.88112 0.00000 0.00000 -0.00065 -0.00065 1.88047 A17 1.89172 0.00009 0.00000 -0.00034 -0.00034 1.89138 A18 1.89218 -0.00006 0.00000 0.00005 0.00004 1.89223 A19 1.91427 0.00004 0.00000 0.00212 0.00212 1.91639 A20 1.96063 -0.00002 0.00000 -0.00134 -0.00134 1.95929 A21 1.92090 0.00002 0.00000 -0.00100 -0.00100 1.91990 A22 1.89060 -0.00006 0.00000 -0.00059 -0.00058 1.89001 A23 1.88252 -0.00003 0.00000 -0.00021 -0.00021 1.88232 A24 1.89300 0.00005 0.00000 0.00104 0.00104 1.89403 A25 1.95034 0.00121 0.00000 0.00080 0.00080 1.95114 A26 3.15431 0.00039 0.00000 -0.00084 -0.00084 3.15347 A27 3.14692 -0.00058 0.00000 -0.00258 -0.00258 3.14433 D1 -1.20046 -0.00023 0.00000 -0.00333 -0.00333 -1.20379 D2 1.08831 -0.00015 0.00000 -0.00050 -0.00049 1.08782 D3 3.09144 -0.00024 0.00000 -0.00172 -0.00173 3.08971 D4 0.72577 0.00001 0.00000 0.00240 0.00240 0.72817 D5 3.01454 0.00009 0.00000 0.00524 0.00523 3.01978 D6 -1.26552 0.00001 0.00000 0.00401 0.00400 -1.26151 D7 -3.03830 -0.00017 0.00000 -0.00844 -0.00843 -3.04673 D8 -0.74953 -0.00009 0.00000 -0.00561 -0.00560 -0.75513 D9 1.25359 -0.00017 0.00000 -0.00683 -0.00683 1.24677 D10 1.09436 0.00041 0.00000 0.10384 0.10384 1.19820 D11 -1.04824 0.00009 0.00000 0.10140 0.10140 -0.94683 D12 -3.08577 -0.00000 0.00000 0.10181 0.10180 -2.98397 D13 -2.87998 -0.00001 0.00000 0.02641 0.02641 -2.85356 D14 -0.81738 -0.00006 0.00000 0.02519 0.02520 -0.79218 D15 1.29616 -0.00008 0.00000 0.02725 0.02726 1.32341 D16 1.08387 0.00000 0.00000 0.02374 0.02374 1.10762 D17 -3.13671 -0.00005 0.00000 0.02253 0.02253 -3.11418 D18 -1.02318 -0.00007 0.00000 0.02458 0.02459 -0.99859 D19 -1.20327 0.00020 0.00000 0.03215 0.03214 -1.17112 D20 0.85933 0.00014 0.00000 0.03094 0.03093 0.89026 D21 2.97287 0.00013 0.00000 0.03299 0.03299 3.00586 D22 2.87806 -0.00032 0.00000 0.02000 0.02000 2.89806 D23 -1.30157 -0.00039 0.00000 0.01984 0.01984 -1.28173 D24 0.80962 -0.00032 0.00000 0.01956 0.01957 0.82918 D25 -1.08598 0.00031 0.00000 0.02621 0.02621 -1.05978 D26 1.01757 0.00024 0.00000 0.02605 0.02604 1.04361 D27 3.12876 0.00031 0.00000 0.02577 0.02577 -3.12866 D28 1.19567 0.00008 0.00000 0.01718 0.01718 1.21284 D29 -2.98397 0.00001 0.00000 0.01701 0.01701 -2.96696 D30 -0.87278 0.00008 0.00000 0.01674 0.01674 -0.85604 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.244064 0.001800 NO RMS Displacement 0.047637 0.001200 NO Predicted change in Energy=-3.661946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158680 -0.144902 -0.047894 2 6 0 -0.003278 -0.006731 1.421078 3 6 0 1.446433 -0.024045 1.932463 4 1 0 1.447794 -0.213155 3.014284 5 1 0 2.003964 -0.835467 1.450850 6 1 0 1.975529 0.918415 1.745668 7 6 0 -0.799601 1.144965 2.049625 8 1 0 -0.828916 1.024967 3.140383 9 1 0 -0.362125 2.125053 1.822736 10 1 0 -1.832306 1.131134 1.682208 11 8 0 -0.630364 -1.237069 1.493362 12 7 0 0.468371 1.405425 -1.149927 13 7 0 1.664299 1.521502 -1.117123 14 7 0 2.828528 1.646371 -1.093176 15 1 0 0.478472 -0.871449 -0.536761 16 1 0 -1.162172 -0.044173 -0.437204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483617 0.000000 3 C 2.552021 1.537360 0.000000 4 H 3.458664 2.164839 1.098227 0.000000 5 H 2.720320 2.171799 1.095992 1.772266 0.000000 6 H 2.983682 2.208377 1.096844 1.779984 1.778715 7 C 2.544430 1.534798 2.534754 2.797470 3.484339 8 H 3.461635 2.168430 2.781494 2.594659 3.786944 9 H 2.948448 2.198773 2.810968 3.187916 3.808064 10 H 2.724434 2.169855 3.485283 3.786898 4.317177 11 O 1.946993 1.382821 2.444857 2.771344 2.665103 12 N 2.002794 2.970977 3.535692 4.573809 3.760809 13 N 2.691358 3.399820 3.425808 4.486027 3.502165 14 N 3.636576 4.131990 3.722226 4.715453 3.648491 15 H 1.082971 2.193845 2.784262 3.739367 2.505797 16 H 1.081066 2.190354 3.524280 4.330502 3.770319 6 7 8 9 10 6 H 0.000000 7 C 2.800903 0.000000 8 H 3.133926 1.097730 0.000000 9 H 2.631832 1.097012 1.778841 0.000000 10 H 3.814300 1.096206 1.773229 1.780184 0.000000 11 O 3.391231 2.451970 2.805158 3.388850 2.662464 12 N 3.300481 3.451482 4.498273 3.169277 3.659144 13 N 2.942134 4.029998 4.958732 3.621249 4.496097 14 N 3.052304 4.826171 5.629037 4.348787 5.449000 15 H 3.264089 3.519772 4.339015 3.905491 3.778076 16 H 3.941659 2.780257 3.748767 3.233102 2.514425 11 12 13 14 15 11 O 0.000000 12 N 3.895763 0.000000 13 N 4.437322 1.201996 0.000000 14 N 5.193105 2.373103 1.171151 0.000000 15 H 2.341921 2.358014 2.732988 3.488808 0.000000 16 H 2.330859 2.295208 3.301904 4.383369 1.840112 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264728 -0.886114 0.656542 2 6 0 -1.168827 0.109256 0.029673 3 6 0 -0.723465 1.574859 0.160577 4 1 0 -1.573652 2.233999 -0.060373 5 1 0 -0.401419 1.778232 1.188255 6 1 0 0.099070 1.832543 -0.517731 7 6 0 -1.589437 -0.216320 -1.410012 8 1 0 -2.434659 0.419735 -1.703348 9 1 0 -0.774351 -0.057984 -2.126950 10 1 0 -1.915302 -1.260738 -1.478360 11 8 0 -2.084198 -0.278952 0.990706 12 7 0 1.518648 -1.132243 -0.221056 13 7 0 2.217924 -0.163395 -0.090135 14 7 0 2.909290 0.774321 0.029437 15 1 0 0.142595 -0.628257 1.626296 16 1 0 -0.510989 -1.926774 0.498161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4808894 1.2152090 1.1451327 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.7849598409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.264728 -0.886114 0.656542 2 C 2 1.9255 1.100 -1.168827 0.109256 0.029673 3 C 3 1.9255 1.100 -0.723465 1.574859 0.160577 4 H 4 1.4430 1.100 -1.573652 2.233999 -0.060373 5 H 5 1.4430 1.100 -0.401419 1.778232 1.188255 6 H 6 1.4430 1.100 0.099070 1.832543 -0.517731 7 C 7 1.9255 1.100 -1.589437 -0.216320 -1.410012 8 H 8 1.4430 1.100 -2.434659 0.419735 -1.703348 9 H 9 1.4430 1.100 -0.774351 -0.057984 -2.126950 10 H 10 1.4430 1.100 -1.915302 -1.260738 -1.478360 11 O 11 1.7500 1.100 -2.084198 -0.278952 0.990706 12 N 12 1.8300 1.100 1.518648 -1.132243 -0.221056 13 N 13 1.8300 1.100 2.217924 -0.163395 -0.090135 14 N 14 1.8300 1.100 2.909290 0.774321 0.029437 15 H 15 1.4430 1.100 0.142595 -0.628257 1.626296 16 H 16 1.4430 1.100 -0.510989 -1.926774 0.498161 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999550 0.029266 -0.006163 -0.002174 Ang= 3.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5581488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1234 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-13 for 1317 1234. Error on total polarization charges = 0.00683 SCF Done: E(RB3LYP) = -396.712986432 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000120769 -0.000066832 0.000010328 2 6 -0.000012540 -0.000934163 0.000764073 3 6 -0.000138626 -0.000022977 -0.000160465 4 1 -0.000169034 0.000121525 -0.000221819 5 1 0.000077936 0.000049891 0.000019035 6 1 0.000102095 0.000118155 -0.000109423 7 6 -0.000184181 0.000401374 -0.000138335 8 1 0.000006977 -0.000068658 0.000006609 9 1 0.000068059 0.000125497 0.000147719 10 1 -0.000017184 0.000069296 -0.000040430 11 8 0.000381124 0.000186311 -0.000206371 12 7 -0.000373535 -0.000143460 -0.000074664 13 7 0.000299505 -0.000193577 0.000180312 14 7 -0.000148774 -0.000024857 -0.000056347 15 1 0.000159394 0.000098180 -0.000087876 16 1 0.000069552 0.000284297 -0.000032349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934163 RMS 0.000234091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575874 RMS 0.000150093 Search for a saddle point. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02710 0.00006 0.00252 0.00303 0.01321 Eigenvalues --- 0.03829 0.04901 0.05261 0.05362 0.05377 Eigenvalues --- 0.05701 0.05718 0.06452 0.09264 0.12364 Eigenvalues --- 0.13531 0.15828 0.15924 0.15989 0.15997 Eigenvalues --- 0.16004 0.16028 0.17547 0.19373 0.20996 Eigenvalues --- 0.22501 0.24107 0.26040 0.28618 0.28734 Eigenvalues --- 0.33769 0.33788 0.33947 0.33961 0.34101 Eigenvalues --- 0.34156 0.34537 0.35619 0.35912 0.48744 Eigenvalues --- 1.02464 1.19606 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D24 1 -0.69932 0.25558 -0.22371 0.21869 0.15770 D14 D23 D9 D22 D6 1 -0.15348 0.14914 -0.14815 0.14542 0.14479 RFO step: Lambda0=3.182266189D-07 Lambda=-9.62157141D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09450460 RMS(Int)= 0.03911406 Iteration 2 RMS(Cart)= 0.08370403 RMS(Int)= 0.00468670 Iteration 3 RMS(Cart)= 0.00711829 RMS(Int)= 0.00004198 Iteration 4 RMS(Cart)= 0.00004375 RMS(Int)= 0.00003955 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80363 0.00005 0.00000 -0.00476 -0.00476 2.79887 R2 3.78473 -0.00036 0.00000 0.00551 0.00551 3.79025 R3 2.04652 0.00007 0.00000 0.00034 0.00034 2.04686 R4 2.04292 -0.00003 0.00000 0.00024 0.00024 2.04316 R5 2.90519 -0.00030 0.00000 -0.00388 -0.00388 2.90131 R6 2.90035 0.00045 0.00000 0.00245 0.00245 2.90280 R7 2.61315 -0.00035 0.00000 0.00191 0.00191 2.61507 R8 2.07535 -0.00024 0.00000 -0.00144 -0.00144 2.07391 R9 2.07112 -0.00000 0.00000 -0.00054 -0.00054 2.07059 R10 2.07273 0.00016 0.00000 0.00165 0.00165 2.07439 R11 2.07441 0.00001 0.00000 0.00037 0.00037 2.07478 R12 2.07305 0.00011 0.00000 0.00031 0.00031 2.07336 R13 2.07153 0.00003 0.00000 0.00014 0.00014 2.07167 R14 2.27144 0.00016 0.00000 0.00124 0.00124 2.27269 R15 2.21315 -0.00014 0.00000 -0.00052 -0.00052 2.21264 A1 2.02632 0.00015 0.00000 -0.02394 -0.02398 2.00233 A2 2.03511 0.00005 0.00000 0.00190 0.00168 2.03679 A3 2.03210 0.00001 0.00000 0.00431 0.00430 2.03639 A4 1.65763 -0.00023 0.00000 -0.00769 -0.00782 1.64982 A5 1.59114 -0.00012 0.00000 0.01104 0.01111 1.60225 A6 2.03316 0.00006 0.00000 0.00806 0.00800 2.04117 A7 2.01206 -0.00006 0.00000 -0.00185 -0.00185 2.01021 A8 2.00537 -0.00001 0.00000 -0.00008 -0.00008 2.00529 A9 1.49211 -0.00007 0.00000 -0.00747 -0.00746 1.48465 A10 1.94066 -0.00004 0.00000 -0.00273 -0.00275 1.93791 A11 1.98255 0.00003 0.00000 0.00747 0.00745 1.99001 A12 1.99429 0.00016 0.00000 0.00468 0.00467 1.99896 A13 1.90792 -0.00027 0.00000 -0.00092 -0.00093 1.90700 A14 1.91970 0.00016 0.00000 0.00498 0.00498 1.92468 A15 1.96986 0.00001 0.00000 -0.00350 -0.00351 1.96635 A16 1.88047 0.00008 0.00000 0.00241 0.00241 1.88288 A17 1.89138 0.00010 0.00000 -0.00356 -0.00357 1.88780 A18 1.89223 -0.00008 0.00000 0.00075 0.00075 1.89298 A19 1.91639 -0.00014 0.00000 -0.00169 -0.00169 1.91470 A20 1.95929 0.00013 0.00000 -0.00175 -0.00175 1.95754 A21 1.91990 0.00006 0.00000 0.00259 0.00259 1.92249 A22 1.89001 -0.00004 0.00000 -0.00055 -0.00055 1.88946 A23 1.88232 0.00003 0.00000 0.00050 0.00050 1.88282 A24 1.89403 -0.00005 0.00000 0.00097 0.00097 1.89501 A25 1.95114 -0.00058 0.00000 -0.04338 -0.04338 1.90777 A26 3.15347 0.00005 0.00000 -0.01028 -0.01028 3.14319 A27 3.14433 -0.00006 0.00000 -0.00244 -0.00244 3.14189 D1 -1.20379 0.00014 0.00000 0.03819 0.03816 -1.16563 D2 1.08782 0.00002 0.00000 0.03206 0.03203 1.11984 D3 3.08971 0.00016 0.00000 0.03370 0.03367 3.12338 D4 0.72817 -0.00001 0.00000 0.01210 0.01211 0.74028 D5 3.01978 -0.00014 0.00000 0.00597 0.00597 3.02575 D6 -1.26151 0.00000 0.00000 0.00761 0.00762 -1.25390 D7 -3.04673 0.00019 0.00000 0.03677 0.03680 -3.00993 D8 -0.75513 0.00006 0.00000 0.03065 0.03067 -0.72446 D9 1.24677 0.00020 0.00000 0.03229 0.03231 1.27908 D10 1.19820 0.00002 0.00000 0.37480 0.37493 1.57313 D11 -0.94683 0.00004 0.00000 0.38753 0.38741 -0.55943 D12 -2.98397 0.00002 0.00000 0.37874 0.37873 -2.60524 D13 -2.85356 -0.00005 0.00000 -0.00329 -0.00328 -2.85684 D14 -0.79218 -0.00002 0.00000 0.00205 0.00206 -0.79012 D15 1.32341 -0.00000 0.00000 0.00418 0.00418 1.32759 D16 1.10762 0.00005 0.00000 0.00138 0.00138 1.10900 D17 -3.11418 0.00008 0.00000 0.00672 0.00672 -3.10747 D18 -0.99859 0.00010 0.00000 0.00884 0.00884 -0.98975 D19 -1.17112 -0.00016 0.00000 -0.00933 -0.00933 -1.18046 D20 0.89026 -0.00013 0.00000 -0.00399 -0.00400 0.88626 D21 3.00586 -0.00011 0.00000 -0.00186 -0.00188 3.00398 D22 2.89806 -0.00001 0.00000 -0.01168 -0.01168 2.88638 D23 -1.28173 -0.00006 0.00000 -0.01469 -0.01469 -1.29642 D24 0.82918 0.00001 0.00000 -0.01283 -0.01283 0.81635 D25 -1.05978 -0.00014 0.00000 -0.01721 -0.01721 -1.07698 D26 1.04361 -0.00019 0.00000 -0.02022 -0.02022 1.02339 D27 -3.12866 -0.00012 0.00000 -0.01836 -0.01836 3.13617 D28 1.21284 0.00000 0.00000 -0.00500 -0.00500 1.20784 D29 -2.96696 -0.00005 0.00000 -0.00802 -0.00801 -2.97497 D30 -0.85604 0.00002 0.00000 -0.00616 -0.00615 -0.86219 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.773333 0.001800 NO RMS Displacement 0.161712 0.001200 NO Predicted change in Energy=-6.941038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115422 -0.064626 -0.036579 2 6 0 -0.004290 0.005195 1.438696 3 6 0 1.430249 0.026369 1.985339 4 1 0 1.413294 -0.213999 3.056024 5 1 0 2.040297 -0.730753 1.480184 6 1 0 1.915681 1.003108 1.861558 7 6 0 -0.862820 1.093223 2.101049 8 1 0 -0.924680 0.909191 3.181674 9 1 0 -0.449428 2.097727 1.946536 10 1 0 -1.881492 1.068792 1.696648 11 8 0 -0.582295 -1.252038 1.422207 12 7 0 0.543364 1.563286 -1.005489 13 7 0 1.712015 1.430788 -1.256641 14 7 0 2.849680 1.303221 -1.502406 15 1 0 0.558248 -0.744453 -0.543748 16 1 0 -1.106453 0.045811 -0.454479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481101 0.000000 3 C 2.546670 1.535308 0.000000 4 H 3.453038 2.161791 1.097466 0.000000 5 H 2.718716 2.173402 1.095707 1.772975 0.000000 6 H 2.977978 2.204752 1.097718 1.777778 1.779677 7 C 2.543358 1.536095 2.531745 2.793117 3.484314 8 H 3.458376 2.168479 2.785011 2.596819 3.791513 9 H 2.952977 2.198804 2.797359 3.169349 3.796908 10 H 2.721712 2.172939 3.483908 3.788017 4.320375 11 O 1.938034 1.383834 2.449852 2.780154 2.674525 12 N 2.005712 2.949849 3.477604 4.517898 3.698917 13 N 2.657883 3.498980 3.544322 4.625326 3.502890 14 N 3.579313 4.298848 3.976116 5.014424 3.699729 15 H 1.083152 2.192831 2.784032 3.737759 2.508576 16 H 1.081194 2.191009 3.519651 4.329002 3.774653 6 7 8 9 10 6 H 0.000000 7 C 2.790258 0.000000 8 H 3.133557 1.097927 0.000000 9 H 2.607518 1.097176 1.778776 0.000000 10 H 3.801319 1.096280 1.773771 1.781000 0.000000 11 O 3.393905 2.457594 2.807822 3.393155 2.673852 12 N 3.227539 3.442221 4.485011 3.160018 3.664150 13 N 3.153974 4.244739 5.188725 3.921350 4.665432 14 N 3.504094 5.177996 6.028404 4.838446 5.716021 15 H 3.268347 3.520148 4.337325 3.910872 3.776184 16 H 3.926033 2.772571 3.741667 3.225975 2.504900 11 12 13 14 15 11 O 0.000000 12 N 3.884181 0.000000 13 N 4.431438 1.202655 0.000000 14 N 5.182775 2.373532 1.170878 0.000000 15 H 2.328833 2.353526 2.563410 3.219108 0.000000 16 H 2.341176 2.308297 3.241202 4.281381 1.844917 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179431 -0.672457 0.766469 2 6 0 -1.204859 0.112302 0.040997 3 6 0 -0.806611 1.557074 -0.292476 4 1 0 -1.705813 2.129312 -0.554033 5 1 0 -0.345613 2.034709 0.579256 6 1 0 -0.104827 1.618798 -1.134304 7 6 0 -1.809272 -0.589801 -1.184289 8 1 0 -2.721668 -0.066060 -1.498411 9 1 0 -1.115074 -0.610481 -2.033675 10 1 0 -2.083081 -1.620887 -0.931858 11 8 0 -1.949480 -0.013361 1.200628 12 7 0 1.480782 -1.062382 -0.289245 13 7 0 2.278410 -0.178996 -0.116626 14 7 0 3.056336 0.679946 0.050718 15 1 0 0.345348 -0.165324 1.566870 16 1 0 -0.381089 -1.725867 0.903006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5956399 1.1550414 1.1105855 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.2985017093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.179431 -0.672457 0.766469 2 C 2 1.9255 1.100 -1.204859 0.112302 0.040997 3 C 3 1.9255 1.100 -0.806611 1.557074 -0.292476 4 H 4 1.4430 1.100 -1.705813 2.129312 -0.554033 5 H 5 1.4430 1.100 -0.345613 2.034709 0.579256 6 H 6 1.4430 1.100 -0.104827 1.618798 -1.134304 7 C 7 1.9255 1.100 -1.809272 -0.589801 -1.184289 8 H 8 1.4430 1.100 -2.721668 -0.066060 -1.498411 9 H 9 1.4430 1.100 -1.115074 -0.610481 -2.033675 10 H 10 1.4430 1.100 -2.083081 -1.620887 -0.931858 11 O 11 1.7500 1.100 -1.949480 -0.013361 1.200628 12 N 12 1.8300 1.100 1.480782 -1.062382 -0.289245 13 N 13 1.8300 1.100 2.278410 -0.178996 -0.116626 14 N 14 1.8300 1.100 3.056336 0.679946 0.050718 15 H 15 1.4430 1.100 0.345348 -0.165324 1.566870 16 H 16 1.4430 1.100 -0.381089 -1.725867 0.903006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993240 0.113564 -0.023975 -0.001768 Ang= 13.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5589675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1355 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1358 261. Error on total polarization charges = 0.00695 SCF Done: E(RB3LYP) = -396.712940215 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000208177 -0.000169093 0.000524838 2 6 0.000349607 0.000588225 -0.000551590 3 6 0.000411437 0.000168846 0.000283912 4 1 0.000307776 -0.000138675 0.000299544 5 1 0.000004001 -0.000208796 -0.000045106 6 1 -0.000321822 -0.000125308 -0.000090485 7 6 -0.000023246 -0.000421640 0.000074481 8 1 -0.000099210 0.000023414 -0.000049748 9 1 -0.000044425 -0.000125197 -0.000093021 10 1 0.000021731 -0.000004791 0.000007918 11 8 -0.000588582 0.000433823 0.000038984 12 7 0.000798373 -0.000036912 -0.000470047 13 7 -0.000833376 0.000726330 0.000284738 14 7 0.000407556 -0.000188328 -0.000165865 15 1 -0.000096679 -0.000164324 -0.000089731 16 1 -0.000084964 -0.000357575 0.000041178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833376 RMS 0.000326213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891493 RMS 0.000240220 Search for a saddle point. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 17 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02706 0.00049 0.00225 0.00366 0.01318 Eigenvalues --- 0.03788 0.04909 0.05255 0.05333 0.05378 Eigenvalues --- 0.05697 0.05716 0.06452 0.09264 0.12368 Eigenvalues --- 0.13526 0.15810 0.15920 0.15984 0.15996 Eigenvalues --- 0.15999 0.16027 0.17505 0.19315 0.20803 Eigenvalues --- 0.22173 0.24096 0.26017 0.28622 0.28740 Eigenvalues --- 0.33769 0.33791 0.33946 0.33962 0.34101 Eigenvalues --- 0.34156 0.34534 0.35619 0.35912 0.48712 Eigenvalues --- 1.02453 1.19594 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D24 1 -0.69387 0.25843 -0.22716 0.22003 0.16030 D23 D9 D14 D22 D6 1 0.15346 -0.15236 -0.15030 0.14848 0.14578 RFO step: Lambda0=7.494634343D-06 Lambda=-1.21101679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08292894 RMS(Int)= 0.00758807 Iteration 2 RMS(Cart)= 0.01466047 RMS(Int)= 0.00015043 Iteration 3 RMS(Cart)= 0.00024751 RMS(Int)= 0.00001442 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79887 -0.00012 0.00000 0.00316 0.00316 2.80203 R2 3.79025 0.00073 0.00000 -0.00751 -0.00751 3.78274 R3 2.04686 0.00009 0.00000 -0.00002 -0.00002 2.04684 R4 2.04316 0.00002 0.00000 -0.00009 -0.00009 2.04307 R5 2.90131 0.00054 0.00000 0.00280 0.00280 2.90411 R6 2.90280 -0.00034 0.00000 -0.00088 -0.00088 2.90192 R7 2.61507 -0.00015 0.00000 -0.00221 -0.00221 2.61285 R8 2.07391 0.00032 0.00000 0.00088 0.00088 2.07479 R9 2.07059 0.00017 0.00000 0.00050 0.00050 2.07108 R10 2.07439 -0.00024 0.00000 -0.00108 -0.00108 2.07330 R11 2.07478 -0.00004 0.00000 -0.00026 -0.00026 2.07452 R12 2.07336 -0.00013 0.00000 -0.00011 -0.00011 2.07325 R13 2.07167 -0.00002 0.00000 -0.00000 -0.00000 2.07167 R14 2.27269 -0.00051 0.00000 -0.00087 -0.00087 2.27182 R15 2.21264 0.00044 0.00000 0.00034 0.00034 2.21298 A1 2.00233 -0.00007 0.00000 0.01479 0.01478 2.01711 A2 2.03679 0.00002 0.00000 -0.00129 -0.00138 2.03542 A3 2.03639 -0.00003 0.00000 -0.00268 -0.00269 2.03370 A4 1.64982 0.00015 0.00000 0.00465 0.00461 1.65443 A5 1.60225 0.00010 0.00000 -0.00533 -0.00531 1.59694 A6 2.04117 -0.00010 0.00000 -0.00524 -0.00527 2.03590 A7 2.01021 -0.00009 0.00000 -0.00063 -0.00063 2.00957 A8 2.00529 -0.00002 0.00000 -0.00046 -0.00045 2.00484 A9 1.48465 0.00000 0.00000 0.00552 0.00552 1.49018 A10 1.93791 0.00024 0.00000 0.00184 0.00183 1.93975 A11 1.99001 0.00020 0.00000 -0.00213 -0.00213 1.98788 A12 1.99896 -0.00042 0.00000 -0.00396 -0.00396 1.99500 A13 1.90700 0.00054 0.00000 0.00236 0.00236 1.90936 A14 1.92468 -0.00012 0.00000 -0.00333 -0.00333 1.92135 A15 1.96635 -0.00044 0.00000 0.00019 0.00018 1.96653 A16 1.88288 -0.00019 0.00000 -0.00140 -0.00140 1.88148 A17 1.88780 -0.00001 0.00000 0.00243 0.00242 1.89023 A18 1.89298 0.00022 0.00000 -0.00023 -0.00023 1.89275 A19 1.91470 0.00012 0.00000 -0.00038 -0.00038 1.91432 A20 1.95754 -0.00008 0.00000 0.00206 0.00206 1.95960 A21 1.92249 -0.00005 0.00000 -0.00083 -0.00083 1.92167 A22 1.88946 0.00004 0.00000 0.00032 0.00032 1.88978 A23 1.88282 -0.00005 0.00000 -0.00056 -0.00056 1.88226 A24 1.89501 0.00002 0.00000 -0.00070 -0.00070 1.89431 A25 1.90777 0.00089 0.00000 0.02778 0.02778 1.93555 A26 3.14319 -0.00003 0.00000 0.00630 0.00630 3.14949 A27 3.14189 -0.00030 0.00000 0.00085 0.00085 3.14274 D1 -1.16563 -0.00014 0.00000 -0.01934 -0.01935 -1.18497 D2 1.11984 0.00011 0.00000 -0.01769 -0.01770 1.10214 D3 3.12338 -0.00036 0.00000 -0.01953 -0.01954 3.10384 D4 0.74028 0.00001 0.00000 -0.00390 -0.00390 0.73638 D5 3.02575 0.00026 0.00000 -0.00225 -0.00225 3.02350 D6 -1.25390 -0.00020 0.00000 -0.00409 -0.00409 -1.25799 D7 -3.00993 -0.00020 0.00000 -0.02049 -0.02048 -3.03041 D8 -0.72446 0.00005 0.00000 -0.01884 -0.01883 -0.74329 D9 1.27908 -0.00042 0.00000 -0.02068 -0.02067 1.25841 D10 1.57313 -0.00008 0.00000 -0.22081 -0.22077 1.35236 D11 -0.55943 -0.00015 0.00000 -0.22774 -0.22778 -0.78721 D12 -2.60524 -0.00007 0.00000 -0.22226 -0.22226 -2.82749 D13 -2.85684 0.00004 0.00000 -0.00880 -0.00880 -2.86564 D14 -0.79012 0.00007 0.00000 -0.01106 -0.01106 -0.80119 D15 1.32759 -0.00004 0.00000 -0.01361 -0.01361 1.31399 D16 1.10900 -0.00009 0.00000 -0.00935 -0.00935 1.09965 D17 -3.10747 -0.00006 0.00000 -0.01162 -0.01162 -3.11908 D18 -0.98975 -0.00016 0.00000 -0.01416 -0.01416 -1.00391 D19 -1.18046 0.00010 0.00000 -0.00353 -0.00353 -1.18399 D20 0.88626 0.00013 0.00000 -0.00579 -0.00579 0.88047 D21 3.00398 0.00003 0.00000 -0.00834 -0.00834 2.99564 D22 2.88638 -0.00013 0.00000 -0.00703 -0.00703 2.87935 D23 -1.29642 -0.00005 0.00000 -0.00554 -0.00554 -1.30197 D24 0.81635 -0.00011 0.00000 -0.00561 -0.00561 0.81074 D25 -1.07698 -0.00005 0.00000 -0.00657 -0.00657 -1.08356 D26 1.02339 0.00004 0.00000 -0.00508 -0.00508 1.01831 D27 3.13617 -0.00002 0.00000 -0.00515 -0.00516 3.13101 D28 1.20784 0.00009 0.00000 -0.01146 -0.01146 1.19638 D29 -2.97497 0.00017 0.00000 -0.00997 -0.00997 -2.98494 D30 -0.86219 0.00011 0.00000 -0.01004 -0.01004 -0.87223 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.466761 0.001800 NO RMS Displacement 0.094689 0.001200 NO Predicted change in Energy=-6.617710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144482 -0.111879 -0.043089 2 6 0 -0.004768 -0.001986 1.428990 3 6 0 1.441367 0.003049 1.948983 4 1 0 1.441398 -0.196966 3.028544 5 1 0 2.019466 -0.790099 1.461266 6 1 0 1.949743 0.959762 1.775827 7 6 0 -0.829066 1.121798 2.073813 8 1 0 -0.880860 0.966209 3.159286 9 1 0 -0.397201 2.113184 1.888565 10 1 0 -1.853391 1.109382 1.683386 11 8 0 -0.609324 -1.244896 1.466994 12 7 0 0.490719 1.470417 -1.091811 13 7 0 1.690236 1.478534 -1.171581 14 7 0 2.858195 1.493477 -1.255407 15 1 0 0.508136 -0.818433 -0.541147 16 1 0 -1.144221 -0.010712 -0.442048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482772 0.000000 3 C 2.548819 1.536791 0.000000 4 H 3.457916 2.165176 1.097933 0.000000 5 H 2.721349 2.172484 1.095970 1.772662 0.000000 6 H 2.973660 2.205759 1.097146 1.779251 1.779276 7 C 2.543990 1.535628 2.534176 2.793860 3.484924 8 H 3.458285 2.167687 2.790207 2.600568 3.792069 9 H 2.957374 2.199808 2.799402 3.164931 3.801568 10 H 2.718927 2.171926 3.485677 3.790993 4.319304 11 O 1.944263 1.382663 2.448472 2.782455 2.667847 12 N 2.001739 2.961067 3.507611 4.545468 3.737004 13 N 2.677517 3.439178 3.460767 4.528826 3.490984 14 N 3.614270 4.199876 3.807478 4.818417 3.646710 15 H 1.083139 2.193421 2.783254 3.741643 2.508900 16 H 1.081147 2.190710 3.521716 4.331873 3.773455 6 7 8 9 10 6 H 0.000000 7 C 2.799434 0.000000 8 H 3.150606 1.097790 0.000000 9 H 2.617487 1.097119 1.778822 0.000000 10 H 3.807199 1.096280 1.773300 1.780507 0.000000 11 O 3.391861 2.453112 2.797601 3.391080 2.671545 12 N 3.257740 3.447397 4.495252 3.175562 3.650605 13 N 3.003944 4.123921 5.062551 3.758280 4.565567 14 N 3.209130 4.981741 5.809308 4.567954 5.566244 15 H 3.257082 3.520031 4.336758 3.913760 3.773835 16 H 3.928537 2.776952 3.740768 3.240483 2.504996 11 12 13 14 15 11 O 0.000000 12 N 3.889795 0.000000 13 N 4.434763 1.202194 0.000000 14 N 5.189782 2.373234 1.171059 0.000000 15 H 2.337353 2.354223 2.659109 3.373110 0.000000 16 H 2.335330 2.299775 3.283933 4.352409 1.841878 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230932 -0.805535 0.706321 2 6 0 -1.183578 0.111780 0.035790 3 6 0 -0.741509 1.582395 -0.024146 4 1 0 -1.605656 2.213173 -0.270779 5 1 0 -0.361893 1.901424 0.953230 6 1 0 0.039312 1.759067 -0.774368 7 6 0 -1.690687 -0.370221 -1.331203 8 1 0 -2.571499 0.214879 -1.626110 9 1 0 -0.931121 -0.267974 -2.116234 10 1 0 -1.991076 -1.422875 -1.271897 11 8 0 -2.029920 -0.176130 1.090575 12 7 0 1.500096 -1.105754 -0.253037 13 7 0 2.241130 -0.171033 -0.103254 14 7 0 2.969856 0.734621 0.038617 15 1 0 0.231622 -0.444250 1.616656 16 1 0 -0.467662 -1.859751 0.668039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5283151 1.1907414 1.1315635 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.2223334589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.230932 -0.805535 0.706321 2 C 2 1.9255 1.100 -1.183578 0.111780 0.035790 3 C 3 1.9255 1.100 -0.741509 1.582395 -0.024146 4 H 4 1.4430 1.100 -1.605656 2.213173 -0.270779 5 H 5 1.4430 1.100 -0.361893 1.901424 0.953230 6 H 6 1.4430 1.100 0.039312 1.759067 -0.774368 7 C 7 1.9255 1.100 -1.690687 -0.370221 -1.331203 8 H 8 1.4430 1.100 -2.571499 0.214879 -1.626110 9 H 9 1.4430 1.100 -0.931121 -0.267974 -2.116234 10 H 10 1.4430 1.100 -1.991076 -1.422875 -1.271897 11 O 11 1.7500 1.100 -2.029920 -0.176130 1.090575 12 N 12 1.8300 1.100 1.500096 -1.105754 -0.253037 13 N 13 1.8300 1.100 2.241130 -0.171033 -0.103254 14 N 14 1.8300 1.100 2.969856 0.734621 0.038617 15 H 15 1.4430 1.100 0.231622 -0.444250 1.616656 16 H 16 1.4430 1.100 -0.467662 -1.859751 0.668039 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997565 -0.068377 0.013589 0.001899 Ang= -8.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1361 927. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1197 417. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -396.712978554 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000163198 0.000109132 -0.000190702 2 6 0.000065495 0.000049801 0.000004289 3 6 0.000016580 -0.000013498 -0.000016326 4 1 0.000003646 0.000053416 -0.000007371 5 1 -0.000033107 -0.000035961 0.000017596 6 1 0.000034839 0.000013891 -0.000016350 7 6 -0.000028107 0.000071145 0.000072085 8 1 -0.000023650 -0.000002194 0.000012148 9 1 -0.000026965 -0.000011451 -0.000015141 10 1 0.000016335 -0.000012294 -0.000001840 11 8 0.000001934 -0.000162857 0.000034145 12 7 -0.000195665 -0.000020995 -0.000057813 13 7 0.000067343 -0.000104928 0.000080691 14 7 -0.000036867 0.000038187 0.000045876 15 1 -0.000028466 -0.000017561 0.000020456 16 1 0.000003457 0.000046168 0.000018257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195665 RMS 0.000065150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315006 RMS 0.000059045 Search for a saddle point. Step number 25 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02768 0.00024 0.00236 0.00302 0.01308 Eigenvalues --- 0.03797 0.04916 0.05251 0.05330 0.05377 Eigenvalues --- 0.05694 0.05715 0.06445 0.09229 0.12364 Eigenvalues --- 0.13485 0.15801 0.15919 0.15968 0.15996 Eigenvalues --- 0.16000 0.16029 0.17467 0.19295 0.20651 Eigenvalues --- 0.21915 0.24087 0.26006 0.28628 0.28732 Eigenvalues --- 0.33769 0.33792 0.33945 0.33961 0.34099 Eigenvalues --- 0.34160 0.34516 0.35618 0.35912 0.48690 Eigenvalues --- 1.02447 1.19589 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D24 1 -0.69267 0.25879 -0.22690 0.22022 0.15740 D9 D23 D6 D14 D22 1 -0.15145 0.15129 0.14899 -0.14796 0.14561 RFO step: Lambda0=5.512737988D-07 Lambda=-6.84355459D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08599346 RMS(Int)= 0.01410212 Iteration 2 RMS(Cart)= 0.02915581 RMS(Int)= 0.00059509 Iteration 3 RMS(Cart)= 0.00093669 RMS(Int)= 0.00000967 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000966 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80203 0.00008 0.00000 0.00234 0.00234 2.80437 R2 3.78274 -0.00016 0.00000 0.00422 0.00422 3.78696 R3 2.04684 -0.00002 0.00000 -0.00067 -0.00067 2.04616 R4 2.04307 -0.00000 0.00000 -0.00038 -0.00038 2.04269 R5 2.90411 0.00000 0.00000 0.00081 0.00081 2.90492 R6 2.90192 0.00010 0.00000 0.00048 0.00048 2.90239 R7 2.61285 0.00015 0.00000 -0.00160 -0.00160 2.61126 R8 2.07479 -0.00002 0.00000 -0.00012 -0.00012 2.07467 R9 2.07108 0.00000 0.00000 -0.00004 -0.00004 2.07105 R10 2.07330 0.00002 0.00000 -0.00043 -0.00043 2.07287 R11 2.07452 0.00001 0.00000 -0.00013 -0.00013 2.07439 R12 2.07325 -0.00001 0.00000 0.00013 0.00013 2.07338 R13 2.07167 -0.00002 0.00000 -0.00022 -0.00022 2.07145 R14 2.27182 0.00003 0.00000 -0.00103 -0.00103 2.27079 R15 2.21298 -0.00003 0.00000 0.00062 0.00062 2.21360 A1 2.01711 -0.00007 0.00000 0.01310 0.01308 2.03019 A2 2.03542 -0.00003 0.00000 0.00077 0.00075 2.03617 A3 2.03370 0.00003 0.00000 0.00062 0.00066 2.03436 A4 1.65443 0.00007 0.00000 -0.00089 -0.00092 1.65350 A5 1.59694 -0.00001 0.00000 -0.01319 -0.01318 1.58376 A6 2.03590 0.00001 0.00000 -0.00146 -0.00147 2.03442 A7 2.00957 -0.00005 0.00000 -0.00050 -0.00050 2.00907 A8 2.00484 -0.00002 0.00000 0.00109 0.00109 2.00593 A9 1.49018 0.00005 0.00000 -0.00079 -0.00080 1.48938 A10 1.93975 0.00006 0.00000 0.00107 0.00107 1.94082 A11 1.98788 -0.00005 0.00000 -0.00279 -0.00280 1.98508 A12 1.99500 -0.00000 0.00000 0.00141 0.00141 1.99641 A13 1.90936 0.00000 0.00000 0.00032 0.00031 1.90967 A14 1.92135 -0.00006 0.00000 -0.00435 -0.00435 1.91700 A15 1.96653 0.00004 0.00000 0.00241 0.00241 1.96894 A16 1.88148 0.00002 0.00000 -0.00018 -0.00018 1.88130 A17 1.89023 -0.00002 0.00000 0.00216 0.00216 1.89239 A18 1.89275 0.00002 0.00000 -0.00038 -0.00037 1.89237 A19 1.91432 0.00003 0.00000 -0.00086 -0.00086 1.91345 A20 1.95960 0.00001 0.00000 0.00234 0.00234 1.96194 A21 1.92167 -0.00002 0.00000 -0.00090 -0.00090 1.92077 A22 1.88978 -0.00000 0.00000 -0.00011 -0.00011 1.88966 A23 1.88226 -0.00001 0.00000 0.00012 0.00012 1.88238 A24 1.89431 -0.00000 0.00000 -0.00065 -0.00065 1.89366 A25 1.93555 -0.00032 0.00000 0.02128 0.02128 1.95683 A26 3.14949 -0.00003 0.00000 0.00644 0.00644 3.15592 A27 3.14274 0.00012 0.00000 0.00334 0.00334 3.14608 D1 -1.18497 -0.00004 0.00000 -0.02006 -0.02006 -1.20504 D2 1.10214 -0.00002 0.00000 -0.01783 -0.01784 1.08430 D3 3.10384 -0.00000 0.00000 -0.01651 -0.01652 3.08732 D4 0.73638 -0.00002 0.00000 -0.01141 -0.01140 0.72498 D5 3.02350 -0.00000 0.00000 -0.00918 -0.00917 3.01433 D6 -1.25799 0.00002 0.00000 -0.00786 -0.00785 -1.26584 D7 -3.03041 -0.00000 0.00000 -0.01204 -0.01204 -3.04245 D8 -0.74329 0.00002 0.00000 -0.00981 -0.00981 -0.75311 D9 1.25841 0.00003 0.00000 -0.00849 -0.00849 1.24991 D10 1.35236 -0.00010 0.00000 -0.25803 -0.25800 1.09436 D11 -0.78721 -0.00007 0.00000 -0.26370 -0.26369 -1.05090 D12 -2.82749 -0.00009 0.00000 -0.26075 -0.26079 -3.08828 D13 -2.86564 -0.00003 0.00000 -0.02366 -0.02366 -2.88929 D14 -0.80119 -0.00004 0.00000 -0.02627 -0.02627 -0.82746 D15 1.31399 -0.00003 0.00000 -0.02820 -0.02820 1.28579 D16 1.09965 -0.00001 0.00000 -0.02585 -0.02585 1.07381 D17 -3.11908 -0.00003 0.00000 -0.02846 -0.02846 3.13564 D18 -1.00391 -0.00002 0.00000 -0.03039 -0.03039 -1.03430 D19 -1.18399 -0.00002 0.00000 -0.02632 -0.02632 -1.21031 D20 0.88047 -0.00003 0.00000 -0.02894 -0.02894 0.85153 D21 2.99564 -0.00002 0.00000 -0.03087 -0.03087 2.96477 D22 2.87935 0.00002 0.00000 -0.00790 -0.00790 2.87146 D23 -1.30197 0.00004 0.00000 -0.00710 -0.00710 -1.30907 D24 0.81074 0.00002 0.00000 -0.00698 -0.00698 0.80376 D25 -1.08356 -0.00001 0.00000 -0.00651 -0.00651 -1.09007 D26 1.01831 0.00001 0.00000 -0.00572 -0.00572 1.01259 D27 3.13101 -0.00001 0.00000 -0.00559 -0.00559 3.12542 D28 1.19638 -0.00003 0.00000 -0.00822 -0.00822 1.18817 D29 -2.98494 -0.00001 0.00000 -0.00742 -0.00742 -2.99236 D30 -0.87223 -0.00003 0.00000 -0.00729 -0.00729 -0.87953 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.516367 0.001800 NO RMS Displacement 0.113229 0.001200 NO Predicted change in Energy=-4.126925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167462 -0.170932 -0.047716 2 6 0 -0.001717 -0.012057 1.418424 3 6 0 1.452338 -0.033822 1.916712 4 1 0 1.462835 -0.170216 3.006026 5 1 0 1.986530 -0.879169 1.468232 6 1 0 1.997757 0.887293 1.677358 7 6 0 -0.782799 1.157701 2.035275 8 1 0 -0.827953 1.036954 3.125399 9 1 0 -0.323362 2.129543 1.815598 10 1 0 -1.810906 1.165151 1.655123 11 8 0 -0.639178 -1.234685 1.509228 12 7 0 0.460964 1.355750 -1.183602 13 7 0 1.643323 1.542013 -1.077328 14 7 0 2.794114 1.738919 -0.982157 15 1 0 0.462463 -0.907192 -0.530969 16 1 0 -1.171000 -0.064411 -0.435030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484008 0.000000 3 C 2.549810 1.537219 0.000000 4 H 3.461677 2.165735 1.097870 0.000000 5 H 2.727523 2.169675 1.095951 1.772479 0.000000 6 H 2.963764 2.207663 1.096916 1.780400 1.778834 7 C 2.546126 1.535880 2.535670 2.783629 3.484187 8 H 3.458887 2.167223 2.794139 2.592146 3.786694 9 H 2.964529 2.201739 2.800622 3.145872 3.809018 10 H 2.717662 2.171407 3.486363 3.784907 4.316792 11 O 1.943750 1.381818 2.445927 2.791408 2.649984 12 N 2.003974 2.975820 3.539163 4.570044 3.788725 13 N 2.696892 3.368986 3.388806 4.431488 3.529843 14 N 3.645771 4.079875 3.653274 4.617651 3.675729 15 H 1.082783 2.194735 2.780966 3.748895 2.514035 16 H 1.080947 2.192089 3.523284 4.334645 3.775743 6 7 8 9 10 6 H 0.000000 7 C 2.816508 0.000000 8 H 3.178657 1.097720 0.000000 9 H 2.636265 1.097186 1.778747 0.000000 10 H 3.818850 1.096163 1.773229 1.780054 0.000000 11 O 3.388877 2.453744 2.794278 3.392880 2.674592 12 N 3.281201 3.456492 4.508927 3.195171 3.640890 13 N 2.853521 3.965106 4.901552 3.547121 4.420409 14 N 2.903872 4.715614 5.521245 4.206980 5.337665 15 H 3.233268 3.521373 4.337500 3.917354 3.773832 16 H 3.925423 2.783283 3.742639 3.255342 2.507996 11 12 13 14 15 11 O 0.000000 12 N 3.895125 0.000000 13 N 4.428334 1.201650 0.000000 14 N 5.180427 2.372971 1.171388 0.000000 15 H 2.341638 2.355173 2.773364 3.555570 0.000000 16 H 2.330776 2.289218 3.303568 4.390157 1.840567 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289618 -0.939003 0.614551 2 6 0 -1.159334 0.110314 0.027348 3 6 0 -0.701905 1.555376 0.283462 4 1 0 -1.521892 2.245412 0.045153 5 1 0 -0.452912 1.684388 1.342927 6 1 0 0.173142 1.836875 -0.315100 7 6 0 -1.524803 -0.103187 -1.449059 8 1 0 -2.369859 0.544110 -1.717160 9 1 0 -0.689927 0.124020 -2.123727 10 1 0 -1.832093 -1.142438 -1.613694 11 8 0 -2.112488 -0.338172 0.921652 12 7 0 1.526003 -1.150487 -0.206853 13 7 0 2.196887 -0.161348 -0.082420 14 7 0 2.862455 0.796311 0.027386 15 1 0 0.085037 -0.756421 1.613908 16 1 0 -0.535040 -1.962893 0.369876 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4519087 1.2356918 1.1583826 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 361.4348717641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.289618 -0.939003 0.614551 2 C 2 1.9255 1.100 -1.159334 0.110314 0.027348 3 C 3 1.9255 1.100 -0.701905 1.555376 0.283462 4 H 4 1.4430 1.100 -1.521892 2.245412 0.045153 5 H 5 1.4430 1.100 -0.452912 1.684388 1.342927 6 H 6 1.4430 1.100 0.173142 1.836875 -0.315100 7 C 7 1.9255 1.100 -1.524803 -0.103187 -1.449059 8 H 8 1.4430 1.100 -2.369859 0.544110 -1.717160 9 H 9 1.4430 1.100 -0.689927 0.124020 -2.123727 10 H 10 1.4430 1.100 -1.832093 -1.142438 -1.613694 11 O 11 1.7500 1.100 -2.112488 -0.338172 0.921652 12 N 12 1.8300 1.100 1.526003 -1.150487 -0.206853 13 N 13 1.8300 1.100 2.196887 -0.161348 -0.082420 14 N 14 1.8300 1.100 2.862455 0.796311 0.027386 15 H 15 1.4430 1.100 0.085037 -0.756421 1.613908 16 H 16 1.4430 1.100 -0.535040 -1.962893 0.369876 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996963 -0.075923 0.017287 0.001027 Ang= -8.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5614272. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1236 206. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 423. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1319 1236. Error on total polarization charges = 0.00680 SCF Done: E(RB3LYP) = -396.713012534 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000222079 -0.000211856 0.000289169 2 6 0.000333450 0.000101838 -0.000177853 3 6 -0.000048990 0.000091503 0.000085939 4 1 -0.000023495 -0.000134132 0.000086246 5 1 0.000157684 -0.000048404 -0.000058028 6 1 -0.000025489 -0.000064946 0.000020283 7 6 -0.000167759 -0.000201542 -0.000150944 8 1 0.000025337 0.000036705 0.000010595 9 1 0.000039514 -0.000076724 -0.000026669 10 1 -0.000027304 0.000063232 0.000064744 11 8 -0.000248312 0.000209297 0.000102322 12 7 -0.000039403 0.000144189 -0.000278904 13 7 0.000243374 0.000256210 0.000082594 14 7 -0.000128270 -0.000150267 -0.000139682 15 1 0.000107500 0.000016727 -0.000065214 16 1 0.000024242 -0.000031832 0.000155402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333450 RMS 0.000142148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422749 RMS 0.000127001 Search for a saddle point. Step number 26 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02626 0.00043 0.00187 0.00325 0.01224 Eigenvalues --- 0.03634 0.04891 0.05266 0.05314 0.05376 Eigenvalues --- 0.05693 0.05712 0.06268 0.09228 0.12339 Eigenvalues --- 0.13445 0.15764 0.15891 0.15970 0.15979 Eigenvalues --- 0.16000 0.16018 0.17367 0.18959 0.20554 Eigenvalues --- 0.20926 0.24061 0.25994 0.28586 0.28741 Eigenvalues --- 0.33768 0.33798 0.33948 0.33966 0.34098 Eigenvalues --- 0.34161 0.34489 0.35617 0.35915 0.48067 Eigenvalues --- 1.02378 1.19550 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.69163 0.25672 -0.22680 0.22654 -0.15340 D14 D24 D15 D23 D6 1 -0.15308 0.15294 -0.14643 0.14567 0.14520 RFO step: Lambda0=2.811676562D-06 Lambda=-2.88042853D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03992481 RMS(Int)= 0.00106886 Iteration 2 RMS(Cart)= 0.00163010 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80437 -0.00006 0.00000 -0.00020 -0.00020 2.80417 R2 3.78696 0.00042 0.00000 -0.00364 -0.00364 3.78332 R3 2.04616 0.00009 0.00000 0.00042 0.00042 2.04658 R4 2.04269 -0.00009 0.00000 0.00007 0.00007 2.04277 R5 2.90492 0.00010 0.00000 -0.00015 -0.00015 2.90477 R6 2.90239 -0.00013 0.00000 -0.00031 -0.00031 2.90208 R7 2.61126 -0.00006 0.00000 0.00054 0.00054 2.61180 R8 2.07467 0.00011 0.00000 0.00026 0.00026 2.07493 R9 2.07105 0.00013 0.00000 0.00021 0.00021 2.07126 R10 2.07287 -0.00007 0.00000 0.00002 0.00002 2.07289 R11 2.07439 0.00000 0.00000 0.00008 0.00008 2.07447 R12 2.07338 -0.00006 0.00000 -0.00012 -0.00012 2.07326 R13 2.07145 0.00001 0.00000 0.00014 0.00014 2.07158 R14 2.27079 0.00014 0.00000 0.00063 0.00063 2.27142 R15 2.21360 -0.00016 0.00000 -0.00047 -0.00047 2.21314 A1 2.03019 0.00039 0.00000 -0.00191 -0.00191 2.02829 A2 2.03617 0.00005 0.00000 -0.00041 -0.00041 2.03576 A3 2.03436 -0.00021 0.00000 -0.00218 -0.00218 2.03217 A4 1.65350 -0.00018 0.00000 0.00126 0.00126 1.65476 A5 1.58376 -0.00010 0.00000 0.00507 0.00507 1.58883 A6 2.03442 0.00009 0.00000 0.00006 0.00005 2.03447 A7 2.00907 0.00022 0.00000 0.00176 0.00176 2.01083 A8 2.00593 -0.00021 0.00000 -0.00141 -0.00141 2.00452 A9 1.48938 0.00000 0.00000 0.00224 0.00224 1.49162 A10 1.94082 0.00006 0.00000 -0.00036 -0.00036 1.94046 A11 1.98508 0.00004 0.00000 -0.00003 -0.00004 1.98504 A12 1.99641 -0.00013 0.00000 -0.00174 -0.00174 1.99467 A13 1.90967 -0.00007 0.00000 -0.00145 -0.00145 1.90822 A14 1.91700 0.00014 0.00000 0.00249 0.00249 1.91949 A15 1.96894 -0.00000 0.00000 0.00003 0.00003 1.96897 A16 1.88130 -0.00005 0.00000 -0.00038 -0.00038 1.88092 A17 1.89239 0.00005 0.00000 -0.00047 -0.00047 1.89191 A18 1.89237 -0.00008 0.00000 -0.00026 -0.00026 1.89211 A19 1.91345 0.00002 0.00000 0.00066 0.00066 1.91412 A20 1.96194 -0.00013 0.00000 -0.00128 -0.00128 1.96066 A21 1.92077 0.00013 0.00000 0.00052 0.00052 1.92129 A22 1.88966 0.00003 0.00000 -0.00004 -0.00004 1.88962 A23 1.88238 -0.00005 0.00000 -0.00019 -0.00019 1.88219 A24 1.89366 0.00000 0.00000 0.00035 0.00035 1.89402 A25 1.95683 0.00026 0.00000 -0.00635 -0.00635 1.95048 A26 3.15592 0.00002 0.00000 -0.00188 -0.00188 3.15405 A27 3.14608 -0.00034 0.00000 -0.00205 -0.00205 3.14403 D1 -1.20504 -0.00009 0.00000 0.00534 0.00534 -1.19970 D2 1.08430 0.00001 0.00000 0.00514 0.00514 1.08945 D3 3.08732 -0.00016 0.00000 0.00409 0.00409 3.09141 D4 0.72498 -0.00001 0.00000 0.00534 0.00534 0.73033 D5 3.01433 0.00009 0.00000 0.00515 0.00515 3.01947 D6 -1.26584 -0.00008 0.00000 0.00410 0.00410 -1.26174 D7 -3.04245 -0.00009 0.00000 0.00145 0.00145 -3.04100 D8 -0.75311 0.00002 0.00000 0.00125 0.00125 -0.75185 D9 1.24991 -0.00015 0.00000 0.00020 0.00020 1.25012 D10 1.09436 0.00017 0.00000 0.08586 0.08586 1.18022 D11 -1.05090 0.00006 0.00000 0.08633 0.08634 -0.96456 D12 -3.08828 -0.00001 0.00000 0.08570 0.08570 -3.00259 D13 -2.88929 -0.00000 0.00000 0.01856 0.01856 -2.87073 D14 -0.82746 -0.00002 0.00000 0.01870 0.01870 -0.80875 D15 1.28579 -0.00001 0.00000 0.02016 0.02016 1.30595 D16 1.07381 0.00003 0.00000 0.01929 0.01930 1.09310 D17 3.13564 0.00001 0.00000 0.01944 0.01944 -3.12810 D18 -1.03430 0.00002 0.00000 0.02089 0.02089 -1.01340 D19 -1.21031 0.00013 0.00000 0.02212 0.02212 -1.18819 D20 0.85153 0.00011 0.00000 0.02226 0.02226 0.87379 D21 2.96477 0.00012 0.00000 0.02372 0.02372 2.98849 D22 2.87146 -0.00008 0.00000 0.00708 0.00708 2.87853 D23 -1.30907 -0.00012 0.00000 0.00664 0.00664 -1.30243 D24 0.80376 -0.00012 0.00000 0.00659 0.00659 0.81035 D25 -1.09007 0.00010 0.00000 0.00793 0.00793 -1.08214 D26 1.01259 0.00006 0.00000 0.00749 0.00749 1.02009 D27 3.12542 0.00007 0.00000 0.00744 0.00744 3.13286 D28 1.18817 0.00009 0.00000 0.00598 0.00598 1.19414 D29 -2.99236 0.00005 0.00000 0.00554 0.00554 -2.98681 D30 -0.87953 0.00005 0.00000 0.00549 0.00549 -0.87404 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.175380 0.001800 NO RMS Displacement 0.039825 0.001200 NO Predicted change in Energy=-1.337865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160327 -0.149991 -0.046934 2 6 0 -0.002433 -0.008202 1.421714 3 6 0 1.448696 -0.021142 1.928525 4 1 0 1.453335 -0.190347 3.013407 5 1 0 2.001881 -0.842912 1.459451 6 1 0 1.979693 0.916224 1.722045 7 6 0 -0.798600 1.146076 2.047959 8 1 0 -0.842294 1.016621 3.137185 9 1 0 -0.350798 2.124893 1.835666 10 1 0 -1.826854 1.143799 1.667934 11 8 0 -0.629080 -1.237757 1.497340 12 7 0 0.466304 1.393910 -1.156842 13 7 0 1.660800 1.519771 -1.110948 14 7 0 2.823623 1.654385 -1.074964 15 1 0 0.475912 -0.877418 -0.535757 16 1 0 -1.163912 -0.047069 -0.435209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483901 0.000000 3 C 2.551078 1.537140 0.000000 4 H 3.459945 2.164699 1.098008 0.000000 5 H 2.724790 2.171506 1.096061 1.772434 0.000000 6 H 2.974186 2.207619 1.096925 1.780215 1.778765 7 C 2.544751 1.535715 2.535153 2.790936 3.484983 8 H 3.458999 2.167595 2.790421 2.596537 3.789721 9 H 2.958979 2.200638 2.802190 3.162642 3.805851 10 H 2.718820 2.171692 3.486291 3.788124 4.318530 11 O 1.946213 1.382103 2.446063 2.780643 2.660694 12 N 2.002047 2.972303 3.533688 4.568925 3.769132 13 N 2.690118 3.393439 3.414352 4.469659 3.507928 14 N 3.635461 4.121188 3.703884 4.689936 3.651714 15 H 1.083003 2.194548 2.784278 3.744861 2.512097 16 H 1.080987 2.190595 3.523298 4.331681 3.774301 6 7 8 9 10 6 H 0.000000 7 C 2.806771 0.000000 8 H 3.158530 1.097761 0.000000 9 H 2.627733 1.097122 1.778703 0.000000 10 H 3.813728 1.096235 1.773197 1.780286 0.000000 11 O 3.390548 2.452463 2.795849 3.391064 2.671249 12 N 3.287327 3.454295 4.504824 3.187019 3.646984 13 N 2.914071 4.020820 4.956337 3.618734 4.475185 14 N 3.013363 4.809524 5.620310 4.332446 5.423202 15 H 3.252103 3.520581 4.337689 3.914200 3.774162 16 H 3.932420 2.779059 3.741239 3.245835 2.506167 11 12 13 14 15 11 O 0.000000 12 N 3.894896 0.000000 13 N 4.432908 1.201985 0.000000 14 N 5.186751 2.373079 1.171141 0.000000 15 H 2.341865 2.354734 2.735201 3.494642 0.000000 16 H 2.332065 2.292331 3.300093 4.382313 1.840818 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268208 -0.895297 0.648766 2 6 0 -1.167345 0.110302 0.030474 3 6 0 -0.715204 1.571940 0.178734 4 1 0 -1.556565 2.238058 -0.053688 5 1 0 -0.410436 1.766546 1.213429 6 1 0 0.121660 1.827452 -0.482793 7 6 0 -1.582972 -0.197981 -1.415429 8 1 0 -2.438168 0.430476 -1.696073 9 1 0 -0.771667 -0.014089 -2.130723 10 1 0 -1.893211 -1.245779 -1.502630 11 8 0 -2.086441 -0.287053 0.983145 12 7 0 1.519161 -1.136435 -0.220347 13 7 0 2.212885 -0.163566 -0.089806 14 7 0 2.899441 0.777712 0.029395 15 1 0 0.136762 -0.650780 1.622988 16 1 0 -0.514875 -1.933214 0.474361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4759483 1.2196289 1.1482528 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.9526209154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.268208 -0.895297 0.648766 2 C 2 1.9255 1.100 -1.167345 0.110302 0.030474 3 C 3 1.9255 1.100 -0.715204 1.571940 0.178734 4 H 4 1.4430 1.100 -1.556565 2.238058 -0.053688 5 H 5 1.4430 1.100 -0.410436 1.766546 1.213429 6 H 6 1.4430 1.100 0.121660 1.827452 -0.482793 7 C 7 1.9255 1.100 -1.582972 -0.197981 -1.415429 8 H 8 1.4430 1.100 -2.438168 0.430476 -1.696073 9 H 9 1.4430 1.100 -0.771667 -0.014089 -2.130723 10 H 10 1.4430 1.100 -1.893211 -1.245779 -1.502630 11 O 11 1.7500 1.100 -2.086441 -0.287053 0.983145 12 N 12 1.8300 1.100 1.519161 -1.136435 -0.220347 13 N 13 1.8300 1.100 2.212885 -0.163566 -0.089806 14 N 14 1.8300 1.100 2.899441 0.777712 0.029395 15 H 15 1.4430 1.100 0.136762 -0.650780 1.622988 16 H 16 1.4430 1.100 -0.514875 -1.933214 0.474361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999643 0.026013 -0.006019 -0.000682 Ang= 3.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1347 335. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-14 for 1309 1229. Error on total polarization charges = 0.00684 SCF Done: E(RB3LYP) = -396.712998044 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004621 -0.000004262 -0.000042468 2 6 -0.000040857 -0.000181217 0.000131576 3 6 -0.000099842 -0.000038058 -0.000051478 4 1 -0.000026756 0.000029826 -0.000049419 5 1 0.000016266 0.000096437 0.000005399 6 1 0.000047236 0.000009617 -0.000023921 7 6 0.000019351 0.000070398 -0.000034376 8 1 0.000018871 0.000005110 0.000013846 9 1 0.000020514 0.000038946 0.000014356 10 1 -0.000011280 0.000010955 -0.000006381 11 8 0.000129289 -0.000011922 0.000027822 12 7 -0.000217356 0.000005221 -0.000009498 13 7 0.000240625 -0.000089051 0.000010246 14 7 -0.000134660 -0.000019771 0.000001912 15 1 0.000032585 0.000032717 0.000009642 16 1 0.000001393 0.000045054 0.000002742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240625 RMS 0.000071808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293722 RMS 0.000054185 Search for a saddle point. Step number 27 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02720 0.00022 0.00247 0.00309 0.01268 Eigenvalues --- 0.03671 0.04900 0.05270 0.05316 0.05370 Eigenvalues --- 0.05689 0.05708 0.06232 0.09177 0.12335 Eigenvalues --- 0.13413 0.15734 0.15887 0.15915 0.15979 Eigenvalues --- 0.16003 0.16021 0.17358 0.18901 0.20571 Eigenvalues --- 0.20872 0.24031 0.25994 0.28582 0.28728 Eigenvalues --- 0.33768 0.33801 0.33944 0.33966 0.34096 Eigenvalues --- 0.34163 0.34503 0.35616 0.35915 0.47837 Eigenvalues --- 1.02372 1.19547 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D24 1 -0.69648 0.25757 0.22459 -0.22055 0.15368 D14 D9 D6 D23 D15 1 -0.14850 -0.14712 0.14636 0.14624 -0.14200 RFO step: Lambda0=1.337258545D-07 Lambda=-1.32821369D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05558789 RMS(Int)= 0.00224058 Iteration 2 RMS(Cart)= 0.00352360 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80417 0.00001 0.00000 -0.00140 -0.00140 2.80276 R2 3.78332 -0.00010 0.00000 0.00531 0.00531 3.78863 R3 2.04658 -0.00001 0.00000 -0.00003 -0.00003 2.04655 R4 2.04277 0.00000 0.00000 0.00033 0.00033 2.04309 R5 2.90477 -0.00012 0.00000 -0.00138 -0.00138 2.90339 R6 2.90208 0.00006 0.00000 0.00050 0.00050 2.90258 R7 2.61180 -0.00004 0.00000 0.00025 0.00025 2.61204 R8 2.07493 -0.00005 0.00000 -0.00026 -0.00026 2.07467 R9 2.07126 -0.00006 0.00000 -0.00073 -0.00073 2.07052 R10 2.07289 0.00002 0.00000 0.00016 0.00016 2.07305 R11 2.07447 0.00001 0.00000 0.00020 0.00020 2.07467 R12 2.07326 0.00004 0.00000 0.00010 0.00010 2.07336 R13 2.07158 0.00002 0.00000 0.00020 0.00020 2.07178 R14 2.27142 0.00013 0.00000 0.00059 0.00059 2.27201 R15 2.21314 -0.00012 0.00000 -0.00026 -0.00026 2.21287 A1 2.02829 -0.00004 0.00000 -0.00888 -0.00888 2.01940 A2 2.03576 0.00000 0.00000 0.00035 0.00032 2.03608 A3 2.03217 0.00001 0.00000 0.00216 0.00216 2.03433 A4 1.65476 -0.00003 0.00000 -0.00256 -0.00258 1.65218 A5 1.58883 0.00001 0.00000 0.00437 0.00438 1.59321 A6 2.03447 0.00002 0.00000 0.00235 0.00234 2.03681 A7 2.01083 -0.00000 0.00000 0.00003 0.00003 2.01086 A8 2.00452 -0.00001 0.00000 0.00037 0.00037 2.00489 A9 1.49162 0.00002 0.00000 -0.00186 -0.00186 1.48976 A10 1.94046 -0.00002 0.00000 -0.00191 -0.00191 1.93855 A11 1.98504 -0.00003 0.00000 0.00155 0.00155 1.98659 A12 1.99467 0.00006 0.00000 0.00223 0.00223 1.99690 A13 1.90822 -0.00007 0.00000 0.00031 0.00031 1.90852 A14 1.91949 0.00005 0.00000 0.00178 0.00178 1.92127 A15 1.96897 0.00004 0.00000 -0.00110 -0.00110 1.96786 A16 1.88092 0.00002 0.00000 0.00084 0.00084 1.88176 A17 1.89191 0.00001 0.00000 -0.00099 -0.00099 1.89092 A18 1.89211 -0.00006 0.00000 -0.00079 -0.00079 1.89132 A19 1.91412 -0.00002 0.00000 0.00018 0.00018 1.91430 A20 1.96066 0.00001 0.00000 -0.00127 -0.00127 1.95939 A21 1.92129 0.00001 0.00000 0.00063 0.00063 1.92192 A22 1.88962 -0.00001 0.00000 0.00003 0.00003 1.88965 A23 1.88219 0.00001 0.00000 0.00023 0.00022 1.88242 A24 1.89402 -0.00001 0.00000 0.00025 0.00025 1.89427 A25 1.95048 -0.00029 0.00000 -0.01757 -0.01757 1.93292 A26 3.15405 -0.00005 0.00000 -0.00399 -0.00399 3.15006 A27 3.14403 0.00004 0.00000 -0.00026 -0.00026 3.14378 D1 -1.19970 0.00005 0.00000 0.01371 0.01371 -1.18599 D2 1.08945 -0.00000 0.00000 0.01124 0.01124 1.10068 D3 3.09141 0.00007 0.00000 0.01288 0.01287 3.10429 D4 0.73033 -0.00001 0.00000 0.00417 0.00417 0.73449 D5 3.01947 -0.00006 0.00000 0.00170 0.00170 3.02117 D6 -1.26174 0.00001 0.00000 0.00333 0.00333 -1.25841 D7 -3.04100 0.00005 0.00000 0.01246 0.01247 -3.02853 D8 -0.75185 -0.00000 0.00000 0.00999 0.01000 -0.74186 D9 1.25012 0.00007 0.00000 0.01163 0.01164 1.26175 D10 1.18022 -0.00000 0.00000 0.12363 0.12365 1.30387 D11 -0.96456 0.00002 0.00000 0.12857 0.12855 -0.83601 D12 -3.00259 0.00001 0.00000 0.12592 0.12591 -2.87667 D13 -2.87073 -0.00002 0.00000 0.00679 0.00679 -2.86394 D14 -0.80875 -0.00000 0.00000 0.00906 0.00906 -0.79970 D15 1.30595 -0.00001 0.00000 0.00856 0.00856 1.31451 D16 1.09310 0.00003 0.00000 0.00813 0.00813 1.10123 D17 -3.12810 0.00004 0.00000 0.01040 0.01040 -3.11771 D18 -1.01340 0.00003 0.00000 0.00990 0.00990 -1.00350 D19 -1.18819 -0.00002 0.00000 0.00536 0.00536 -1.18283 D20 0.87379 -0.00000 0.00000 0.00763 0.00763 0.88142 D21 2.98849 -0.00001 0.00000 0.00713 0.00713 2.99562 D22 2.87853 0.00003 0.00000 -0.00347 -0.00347 2.87506 D23 -1.30243 0.00001 0.00000 -0.00414 -0.00414 -1.30657 D24 0.81035 0.00002 0.00000 -0.00424 -0.00424 0.80612 D25 -1.08214 -0.00001 0.00000 -0.00497 -0.00497 -1.08711 D26 1.02009 -0.00003 0.00000 -0.00564 -0.00564 1.01445 D27 3.13286 -0.00002 0.00000 -0.00574 -0.00574 3.12713 D28 1.19414 -0.00002 0.00000 -0.00255 -0.00255 1.19159 D29 -2.98681 -0.00003 0.00000 -0.00322 -0.00322 -2.99004 D30 -0.87404 -0.00002 0.00000 -0.00332 -0.00332 -0.87735 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.246128 0.001800 NO RMS Displacement 0.055270 0.001200 NO Predicted change in Energy=-6.903969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151435 -0.122591 -0.044679 2 6 0 -0.003992 -0.003542 1.426323 3 6 0 1.443709 0.000413 1.940808 4 1 0 1.446328 -0.194310 3.021267 5 1 0 2.017729 -0.796535 1.455136 6 1 0 1.955358 0.953923 1.760637 7 6 0 -0.821178 1.127671 2.068033 8 1 0 -0.871809 0.976916 3.154319 9 1 0 -0.383918 2.115831 1.877942 10 1 0 -1.846298 1.119602 1.679410 11 8 0 -0.610325 -1.244746 1.474731 12 7 0 0.481646 1.451864 -1.112273 13 7 0 1.682847 1.484203 -1.152118 14 7 0 2.852319 1.524140 -1.196695 15 1 0 0.497315 -0.832877 -0.542146 16 1 0 -1.152347 -0.019121 -0.440123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483159 0.000000 3 C 2.549858 1.536408 0.000000 4 H 3.458036 2.164178 1.097868 0.000000 5 H 2.721933 2.171871 1.095674 1.772552 0.000000 6 H 2.976008 2.206254 1.097009 1.779534 1.778011 7 C 2.544653 1.535977 2.533103 2.792467 3.483906 8 H 3.458532 2.168035 2.790662 2.600621 3.792332 9 H 2.959907 2.200010 2.796277 3.161288 3.798493 10 H 2.718103 2.172463 3.484976 3.790558 4.318863 11 O 1.943816 1.382234 2.446774 2.779390 2.666073 12 N 2.004858 2.966230 3.514766 4.552653 3.742518 13 N 2.678208 3.421574 3.438751 4.504496 3.480184 14 N 3.614056 4.168039 3.761629 4.766664 3.621365 15 H 1.082986 2.194078 2.784797 3.742500 2.510401 16 H 1.081159 2.191480 3.522601 4.331861 3.774355 6 7 8 9 10 6 H 0.000000 7 C 2.798899 0.000000 8 H 3.152103 1.097865 0.000000 9 H 2.614575 1.097175 1.778850 0.000000 10 H 3.806131 1.096341 1.773512 1.780574 0.000000 11 O 3.390961 2.454552 2.797351 3.392244 2.675755 12 N 3.267014 3.452071 4.501247 3.182992 3.650097 13 N 2.973146 4.094707 5.032793 3.721791 4.539311 14 N 3.142530 4.930539 5.753252 4.502968 5.523823 15 H 3.259042 3.520683 4.337477 3.915135 3.773594 16 H 3.930393 2.777706 3.740429 3.243753 2.504133 11 12 13 14 15 11 O 0.000000 12 N 3.893160 0.000000 13 N 4.427882 1.202297 0.000000 14 N 5.176210 2.373276 1.171002 0.000000 15 H 2.337584 2.354853 2.673277 3.395586 0.000000 16 H 2.337223 2.299024 3.287133 4.357912 1.842279 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240920 -0.832604 0.692101 2 6 0 -1.177463 0.111262 0.035011 3 6 0 -0.727738 1.580353 0.026953 4 1 0 -1.585733 2.222134 -0.212374 5 1 0 -0.361049 1.866973 1.018865 6 1 0 0.065384 1.777214 -0.704916 7 6 0 -1.664751 -0.324703 -1.354849 8 1 0 -2.540015 0.271777 -1.643697 9 1 0 -0.893108 -0.198161 -2.124490 10 1 0 -1.967627 -1.378189 -1.334942 11 8 0 -2.041061 -0.202599 1.067610 12 7 0 1.506980 -1.118608 -0.247315 13 7 0 2.229910 -0.169264 -0.100224 14 7 0 2.941238 0.750677 0.037504 15 1 0 0.210545 -0.502545 1.619515 16 1 0 -0.481575 -1.883896 0.616106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5078892 1.2019071 1.1389321 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.5360049548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.240920 -0.832604 0.692101 2 C 2 1.9255 1.100 -1.177463 0.111262 0.035011 3 C 3 1.9255 1.100 -0.727738 1.580353 0.026953 4 H 4 1.4430 1.100 -1.585733 2.222134 -0.212374 5 H 5 1.4430 1.100 -0.361049 1.866973 1.018865 6 H 6 1.4430 1.100 0.065384 1.777214 -0.704916 7 C 7 1.9255 1.100 -1.664751 -0.324703 -1.354849 8 H 8 1.4430 1.100 -2.540015 0.271777 -1.643697 9 H 9 1.4430 1.100 -0.893108 -0.198161 -2.124490 10 H 10 1.4430 1.100 -1.967627 -1.378189 -1.334942 11 O 11 1.7500 1.100 -2.041061 -0.202599 1.067610 12 N 12 1.8300 1.100 1.506980 -1.118608 -0.247315 13 N 13 1.8300 1.100 2.229910 -0.169264 -0.100224 14 N 14 1.8300 1.100 2.941238 0.750677 0.037504 15 H 15 1.4430 1.100 0.210545 -0.502545 1.619515 16 H 16 1.4430 1.100 -0.481575 -1.883896 0.616106 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999288 0.036719 -0.008704 -0.000152 Ang= 4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 970 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1112 968. Error on total polarization charges = 0.00691 SCF Done: E(RB3LYP) = -396.712972538 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000059136 0.000054347 0.000162432 2 6 0.000218614 0.000398428 -0.000043192 3 6 0.000234533 0.000007400 0.000007617 4 1 0.000016726 0.000024436 0.000042706 5 1 0.000098414 -0.000181112 -0.000048434 6 1 -0.000010153 0.000055067 0.000000658 7 6 -0.000173490 -0.000136371 0.000017832 8 1 0.000004871 0.000013978 -0.000052610 9 1 -0.000049467 -0.000049159 -0.000004950 10 1 -0.000027959 0.000013246 0.000040462 11 8 -0.000311905 -0.000084246 -0.000151686 12 7 0.000190024 -0.000130031 -0.000072470 13 7 -0.000349156 0.000152275 0.000054701 14 7 0.000138164 0.000014421 -0.000040841 15 1 -0.000035825 -0.000041062 0.000010529 16 1 -0.000002526 -0.000111616 0.000077246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398428 RMS 0.000127699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300751 RMS 0.000092685 Search for a saddle point. Step number 28 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02756 0.00073 0.00226 0.00415 0.01195 Eigenvalues --- 0.03685 0.04845 0.05264 0.05316 0.05370 Eigenvalues --- 0.05686 0.05708 0.06178 0.09106 0.12308 Eigenvalues --- 0.13268 0.15706 0.15800 0.15907 0.15948 Eigenvalues --- 0.16002 0.16006 0.16949 0.18478 0.20284 Eigenvalues --- 0.20472 0.24005 0.25984 0.28573 0.28750 Eigenvalues --- 0.33768 0.33802 0.33943 0.33969 0.34092 Eigenvalues --- 0.34166 0.34474 0.35614 0.35916 0.47789 Eigenvalues --- 1.02326 1.19518 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D24 1 -0.68973 0.26095 0.22551 -0.22016 0.16241 D23 D14 D22 D6 D15 1 0.15759 -0.15534 0.15235 0.15083 -0.15026 RFO step: Lambda0=3.576937998D-07 Lambda=-2.33446541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03825113 RMS(Int)= 0.00107319 Iteration 2 RMS(Cart)= 0.00175561 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80276 -0.00019 0.00000 0.00085 0.00085 2.80361 R2 3.78863 0.00004 0.00000 -0.00402 -0.00402 3.78461 R3 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R4 2.04309 -0.00003 0.00000 -0.00026 -0.00026 2.04284 R5 2.90339 0.00030 0.00000 0.00098 0.00098 2.90437 R6 2.90258 0.00003 0.00000 -0.00014 -0.00014 2.90244 R7 2.61204 0.00021 0.00000 -0.00015 -0.00015 2.61189 R8 2.07467 0.00004 0.00000 0.00012 0.00012 2.07480 R9 2.07052 0.00021 0.00000 0.00056 0.00056 2.07108 R10 2.07305 0.00003 0.00000 -0.00005 -0.00005 2.07300 R11 2.07467 -0.00006 0.00000 -0.00017 -0.00017 2.07450 R12 2.07336 -0.00005 0.00000 -0.00004 -0.00004 2.07332 R13 2.07178 0.00001 0.00000 -0.00010 -0.00010 2.07168 R14 2.27201 -0.00018 0.00000 -0.00038 -0.00038 2.27163 R15 2.21287 0.00015 0.00000 0.00016 0.00016 2.21303 A1 2.01940 0.00012 0.00000 0.00632 0.00632 2.02572 A2 2.03608 -0.00003 0.00000 -0.00025 -0.00026 2.03581 A3 2.03433 -0.00005 0.00000 -0.00152 -0.00152 2.03282 A4 1.65218 0.00002 0.00000 0.00153 0.00152 1.65370 A5 1.59321 -0.00002 0.00000 -0.00304 -0.00304 1.59017 A6 2.03681 0.00001 0.00000 -0.00146 -0.00146 2.03535 A7 2.01086 -0.00009 0.00000 -0.00026 -0.00026 2.01060 A8 2.00489 0.00000 0.00000 -0.00038 -0.00038 2.00451 A9 1.48976 -0.00006 0.00000 0.00096 0.00096 1.49072 A10 1.93855 0.00016 0.00000 0.00156 0.00156 1.94011 A11 1.98659 0.00008 0.00000 -0.00080 -0.00080 1.98579 A12 1.99690 -0.00015 0.00000 -0.00148 -0.00148 1.99541 A13 1.90852 0.00001 0.00000 -0.00037 -0.00037 1.90815 A14 1.92127 0.00001 0.00000 -0.00104 -0.00104 1.92024 A15 1.96786 -0.00003 0.00000 0.00077 0.00077 1.96864 A16 1.88176 -0.00002 0.00000 -0.00045 -0.00046 1.88131 A17 1.89092 -0.00001 0.00000 0.00066 0.00066 1.89158 A18 1.89132 0.00004 0.00000 0.00040 0.00040 1.89173 A19 1.91430 0.00001 0.00000 -0.00027 -0.00027 1.91403 A20 1.95939 -0.00000 0.00000 0.00095 0.00095 1.96034 A21 1.92192 0.00007 0.00000 -0.00019 -0.00019 1.92173 A22 1.88965 -0.00000 0.00000 -0.00017 -0.00017 1.88948 A23 1.88242 -0.00003 0.00000 -0.00014 -0.00014 1.88228 A24 1.89427 -0.00003 0.00000 -0.00022 -0.00022 1.89405 A25 1.93292 0.00027 0.00000 0.01152 0.01152 1.94444 A26 3.15006 0.00004 0.00000 0.00267 0.00267 3.15273 A27 3.14378 -0.00005 0.00000 0.00019 0.00019 3.14396 D1 -1.18599 -0.00010 0.00000 -0.00934 -0.00935 -1.19534 D2 1.10068 0.00005 0.00000 -0.00765 -0.00765 1.09303 D3 3.10429 -0.00014 0.00000 -0.00888 -0.00889 3.09540 D4 0.73449 -0.00001 0.00000 -0.00302 -0.00302 0.73147 D5 3.02117 0.00014 0.00000 -0.00132 -0.00132 3.01985 D6 -1.25841 -0.00006 0.00000 -0.00256 -0.00256 -1.26097 D7 -3.02853 -0.00012 0.00000 -0.00858 -0.00858 -3.03711 D8 -0.74186 0.00004 0.00000 -0.00688 -0.00688 -0.74874 D9 1.26175 -0.00016 0.00000 -0.00812 -0.00812 1.25363 D10 1.30387 -0.00003 0.00000 -0.08678 -0.08677 1.21710 D11 -0.83601 -0.00005 0.00000 -0.08999 -0.09000 -0.92601 D12 -2.87667 -0.00007 0.00000 -0.08831 -0.08832 -2.96499 D13 -2.86394 0.00004 0.00000 -0.00606 -0.00606 -2.87000 D14 -0.79970 0.00002 0.00000 -0.00745 -0.00745 -0.80715 D15 1.31451 0.00006 0.00000 -0.00714 -0.00714 1.30737 D16 1.10123 -0.00004 0.00000 -0.00681 -0.00681 1.09442 D17 -3.11771 -0.00006 0.00000 -0.00821 -0.00821 -3.12591 D18 -1.00350 -0.00002 0.00000 -0.00790 -0.00790 -1.01140 D19 -1.18283 -0.00005 0.00000 -0.00544 -0.00544 -1.18827 D20 0.88142 -0.00006 0.00000 -0.00683 -0.00683 0.87458 D21 2.99562 -0.00002 0.00000 -0.00652 -0.00652 2.98910 D22 2.87506 -0.00005 0.00000 0.00174 0.00174 2.87681 D23 -1.30657 -0.00005 0.00000 0.00196 0.00196 -1.30460 D24 0.80612 -0.00005 0.00000 0.00220 0.00220 0.80831 D25 -1.08711 -0.00002 0.00000 0.00256 0.00256 -1.08455 D26 1.01445 -0.00002 0.00000 0.00278 0.00278 1.01722 D27 3.12713 -0.00002 0.00000 0.00301 0.00301 3.13013 D28 1.19159 0.00010 0.00000 0.00154 0.00154 1.19313 D29 -2.99004 0.00010 0.00000 0.00176 0.00176 -2.98828 D30 -0.87735 0.00010 0.00000 0.00199 0.00199 -0.87536 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.168484 0.001800 NO RMS Displacement 0.038643 0.001200 NO Predicted change in Energy=-1.177987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158087 -0.141636 -0.046272 2 6 0 -0.002909 -0.006765 1.423021 3 6 0 1.447536 -0.014051 1.931245 4 1 0 1.451985 -0.189736 3.015023 5 1 0 2.006995 -0.828819 1.457631 6 1 0 1.972632 0.928137 1.731415 7 6 0 -0.805799 1.140364 2.054256 8 1 0 -0.851759 1.003978 3.142559 9 1 0 -0.361147 2.122219 1.849334 10 1 0 -1.833090 1.136576 1.671496 11 8 0 -0.623100 -1.240139 1.490096 12 7 0 0.469752 1.411538 -1.143720 13 7 0 1.667755 1.508257 -1.122189 14 7 0 2.834045 1.613297 -1.108963 15 1 0 0.482162 -0.863534 -0.538012 16 1 0 -1.161024 -0.038846 -0.436350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483608 0.000000 3 C 2.550466 1.536924 0.000000 4 H 3.459216 2.164409 1.097934 0.000000 5 H 2.724248 2.171793 1.095970 1.772550 0.000000 6 H 2.973979 2.207240 1.096985 1.779990 1.778491 7 C 2.544656 1.535903 2.534823 2.791027 3.485034 8 H 3.458649 2.167708 2.791133 2.597779 3.790858 9 H 2.959661 2.200602 2.800302 3.160920 3.803965 10 H 2.718490 2.172218 3.486247 3.788916 4.319116 11 O 1.945089 1.382154 2.446516 2.781138 2.662262 12 N 2.002729 2.970378 3.527574 4.563332 3.761561 13 N 2.685785 3.400661 3.418973 4.477305 3.497496 14 N 3.627941 4.133261 3.716656 4.708320 3.638041 15 H 1.082988 2.194310 2.784026 3.744145 2.511755 16 H 1.081022 2.190781 3.522883 4.331577 3.774595 6 7 8 9 10 6 H 0.000000 7 C 2.805165 0.000000 8 H 3.158206 1.097778 0.000000 9 H 2.624168 1.097155 1.778650 0.000000 10 H 3.811896 1.096287 1.773307 1.780375 0.000000 11 O 3.390794 2.453254 2.796244 3.391626 2.673155 12 N 3.280050 3.453638 4.503852 3.186507 3.647482 13 N 2.927890 4.042724 4.978988 3.650114 4.494300 14 N 3.046182 4.845419 5.659669 4.384036 5.453472 15 H 3.252981 3.520555 4.337459 3.914755 3.773957 16 H 3.931165 2.778460 3.740550 3.245667 2.505255 11 12 13 14 15 11 O 0.000000 12 N 3.893932 0.000000 13 N 4.430093 1.202093 0.000000 14 N 5.181608 2.373141 1.171086 0.000000 15 H 2.340226 2.354356 2.715196 3.462952 0.000000 16 H 2.333166 2.294213 3.296345 4.375221 1.841332 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260135 -0.876919 0.662362 2 6 0 -1.170024 0.110868 0.031910 3 6 0 -0.716472 1.575876 0.132804 4 1 0 -1.562157 2.235181 -0.102979 5 1 0 -0.393076 1.798942 1.155940 6 1 0 0.108281 1.813457 -0.550360 7 6 0 -1.608460 -0.236518 -1.398507 8 1 0 -2.469871 0.382371 -1.681462 9 1 0 -0.809386 -0.069165 -2.131462 10 1 0 -1.917004 -1.287053 -1.453474 11 8 0 -2.072289 -0.261808 1.010367 12 7 0 1.515204 -1.132020 -0.228715 13 7 0 2.217074 -0.165563 -0.093184 14 7 0 2.910348 0.769970 0.031684 15 1 0 0.159856 -0.606230 1.623194 16 1 0 -0.506165 -1.919592 0.517752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4845397 1.2150883 1.1461112 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.8624843871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.260135 -0.876919 0.662362 2 C 2 1.9255 1.100 -1.170024 0.110868 0.031910 3 C 3 1.9255 1.100 -0.716472 1.575876 0.132804 4 H 4 1.4430 1.100 -1.562157 2.235181 -0.102979 5 H 5 1.4430 1.100 -0.393076 1.798942 1.155940 6 H 6 1.4430 1.100 0.108281 1.813457 -0.550360 7 C 7 1.9255 1.100 -1.608460 -0.236518 -1.398507 8 H 8 1.4430 1.100 -2.469871 0.382371 -1.681462 9 H 9 1.4430 1.100 -0.809386 -0.069165 -2.131462 10 H 10 1.4430 1.100 -1.917004 -1.287053 -1.453474 11 O 11 1.7500 1.100 -2.072289 -0.261808 1.010367 12 N 12 1.8300 1.100 1.515204 -1.132020 -0.228715 13 N 13 1.8300 1.100 2.217074 -0.165563 -0.093184 14 N 14 1.8300 1.100 2.910348 0.769970 0.031684 15 H 15 1.4430 1.100 0.159856 -0.606230 1.623194 16 H 16 1.4430 1.100 -0.506165 -1.919592 0.517752 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999654 -0.025622 0.005991 0.000209 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5548800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 997 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 880 119. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.713004031 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005139 -0.000001712 -0.000031234 2 6 -0.000002800 0.000054404 -0.000013282 3 6 -0.000053270 0.000043718 0.000014355 4 1 0.000005340 0.000005651 0.000009907 5 1 0.000011056 -0.000021924 -0.000005029 6 1 0.000014629 0.000016880 0.000032554 7 6 0.000000429 0.000013808 -0.000007281 8 1 0.000020083 0.000014744 0.000011305 9 1 0.000017395 0.000006820 0.000000958 10 1 0.000030579 -0.000007389 0.000013491 11 8 0.000039519 -0.000079633 0.000056291 12 7 -0.000072631 -0.000016183 -0.000031259 13 7 0.000041882 -0.000016199 -0.000021562 14 7 -0.000035001 -0.000006691 -0.000046345 15 1 -0.000005661 -0.000005132 0.000007362 16 1 -0.000006410 -0.000001161 0.000009768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079633 RMS 0.000028025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162321 RMS 0.000039584 Search for a saddle point. Step number 29 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 16 17 18 19 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02752 0.00089 0.00225 0.00335 0.01212 Eigenvalues --- 0.03686 0.04844 0.05263 0.05312 0.05368 Eigenvalues --- 0.05687 0.05709 0.06199 0.09120 0.12295 Eigenvalues --- 0.13215 0.15683 0.15768 0.15904 0.15942 Eigenvalues --- 0.16001 0.16008 0.16806 0.18381 0.20220 Eigenvalues --- 0.20419 0.24000 0.25983 0.28578 0.28750 Eigenvalues --- 0.33769 0.33804 0.33941 0.33968 0.34092 Eigenvalues --- 0.34166 0.34482 0.35614 0.35916 0.47751 Eigenvalues --- 1.02311 1.19510 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D24 1 -0.68988 0.26106 0.22714 -0.22020 0.15555 D6 D14 D23 D15 D22 1 0.15328 -0.15160 0.15001 -0.14600 0.14578 RFO step: Lambda0=2.702724641D-10 Lambda=-1.68681568D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770133 RMS(Int)= 0.00003808 Iteration 2 RMS(Cart)= 0.00005768 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80361 0.00010 0.00000 -0.00001 -0.00001 2.80360 R2 3.78461 0.00002 0.00000 -0.00004 -0.00004 3.78457 R3 2.04655 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R4 2.04284 0.00000 0.00000 0.00003 0.00003 2.04287 R5 2.90437 -0.00003 0.00000 -0.00014 -0.00014 2.90422 R6 2.90244 -0.00002 0.00000 -0.00003 -0.00003 2.90241 R7 2.61189 0.00006 0.00000 0.00030 0.00030 2.61220 R8 2.07480 0.00001 0.00000 0.00001 0.00001 2.07481 R9 2.07108 0.00003 0.00000 0.00006 0.00006 2.07115 R10 2.07300 0.00000 0.00000 0.00006 0.00006 2.07306 R11 2.07450 0.00001 0.00000 0.00002 0.00002 2.07451 R12 2.07332 0.00001 0.00000 0.00001 0.00001 2.07333 R13 2.07168 -0.00003 0.00000 -0.00004 -0.00004 2.07164 R14 2.27163 0.00004 0.00000 0.00007 0.00007 2.27170 R15 2.21303 -0.00002 0.00000 -0.00003 -0.00003 2.21300 A1 2.02572 0.00016 0.00000 -0.00032 -0.00032 2.02541 A2 2.03581 0.00000 0.00000 0.00006 0.00006 2.03587 A3 2.03282 -0.00003 0.00000 -0.00018 -0.00018 2.03263 A4 1.65370 -0.00006 0.00000 -0.00004 -0.00004 1.65366 A5 1.59017 -0.00007 0.00000 0.00041 0.00041 1.59058 A6 2.03535 0.00001 0.00000 0.00011 0.00011 2.03546 A7 2.01060 0.00012 0.00000 0.00068 0.00068 2.01128 A8 2.00451 -0.00003 0.00000 0.00009 0.00009 2.00460 A9 1.49072 -0.00002 0.00000 -0.00025 -0.00025 1.49046 A10 1.94011 -0.00007 0.00000 -0.00026 -0.00026 1.93984 A11 1.98579 -0.00004 0.00000 -0.00034 -0.00034 1.98546 A12 1.99541 0.00006 0.00000 0.00012 0.00012 1.99553 A13 1.90815 -0.00003 0.00000 -0.00041 -0.00041 1.90775 A14 1.92024 -0.00001 0.00000 0.00031 0.00031 1.92054 A15 1.96864 0.00005 0.00000 0.00026 0.00026 1.96890 A16 1.88131 0.00000 0.00000 -0.00006 -0.00006 1.88125 A17 1.89158 -0.00002 0.00000 -0.00031 -0.00031 1.89127 A18 1.89173 0.00000 0.00000 0.00019 0.00019 1.89192 A19 1.91403 -0.00000 0.00000 0.00001 0.00001 1.91404 A20 1.96034 -0.00001 0.00000 -0.00016 -0.00016 1.96017 A21 1.92173 -0.00001 0.00000 0.00009 0.00009 1.92182 A22 1.88948 -0.00000 0.00000 -0.00009 -0.00009 1.88939 A23 1.88228 0.00001 0.00000 0.00005 0.00005 1.88232 A24 1.89405 0.00001 0.00000 0.00012 0.00012 1.89417 A25 1.94444 0.00006 0.00000 -0.00130 -0.00130 1.94314 A26 3.15273 0.00004 0.00000 -0.00030 -0.00030 3.15242 A27 3.14396 -0.00003 0.00000 -0.00018 -0.00018 3.14378 D1 -1.19534 -0.00002 0.00000 0.00087 0.00087 -1.19447 D2 1.09303 -0.00004 0.00000 0.00126 0.00126 1.09429 D3 3.09540 0.00001 0.00000 0.00128 0.00128 3.09668 D4 0.73147 0.00001 0.00000 0.00063 0.00063 0.73211 D5 3.01985 -0.00000 0.00000 0.00103 0.00103 3.02088 D6 -1.26097 0.00005 0.00000 0.00105 0.00105 -1.25992 D7 -3.03711 -0.00002 0.00000 0.00066 0.00066 -3.03645 D8 -0.74874 -0.00003 0.00000 0.00105 0.00105 -0.74769 D9 1.25363 0.00002 0.00000 0.00107 0.00107 1.25470 D10 1.21710 0.00005 0.00000 0.01630 0.01630 1.23340 D11 -0.92601 0.00002 0.00000 0.01639 0.01639 -0.90963 D12 -2.96499 0.00002 0.00000 0.01623 0.01623 -2.94875 D13 -2.87000 0.00001 0.00000 0.00303 0.00303 -2.86697 D14 -0.80715 -0.00002 0.00000 0.00289 0.00289 -0.80425 D15 1.30737 0.00001 0.00000 0.00354 0.00354 1.31090 D16 1.09442 0.00001 0.00000 0.00251 0.00251 1.09693 D17 -3.12591 -0.00001 0.00000 0.00237 0.00237 -3.12354 D18 -1.01140 0.00001 0.00000 0.00301 0.00301 -1.00839 D19 -1.18827 0.00002 0.00000 0.00288 0.00288 -1.18539 D20 0.87458 0.00000 0.00000 0.00275 0.00275 0.87733 D21 2.98910 0.00003 0.00000 0.00339 0.00339 2.99249 D22 2.87681 -0.00003 0.00000 -0.00016 -0.00016 2.87665 D23 -1.30460 -0.00004 0.00000 -0.00038 -0.00037 -1.30498 D24 0.80831 -0.00003 0.00000 -0.00028 -0.00028 0.80804 D25 -1.08455 0.00005 0.00000 0.00066 0.00066 -1.08390 D26 1.01722 0.00004 0.00000 0.00044 0.00044 1.01767 D27 3.13013 0.00005 0.00000 0.00054 0.00054 3.13068 D28 1.19313 -0.00002 0.00000 0.00004 0.00004 1.19317 D29 -2.98828 -0.00003 0.00000 -0.00017 -0.00017 -2.98845 D30 -0.87536 -0.00002 0.00000 -0.00007 -0.00007 -0.87544 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.036639 0.001800 NO RMS Displacement 0.007699 0.001200 NO Predicted change in Energy=-8.432716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156447 -0.137749 -0.046086 2 6 0 -0.002847 -0.005850 1.423637 3 6 0 1.446724 -0.011739 1.934142 4 1 0 1.449464 -0.192888 3.017034 5 1 0 2.009423 -0.822608 1.457607 6 1 0 1.969653 0.932976 1.740472 7 6 0 -0.808592 1.138171 2.056840 8 1 0 -0.855323 0.999097 3.144778 9 1 0 -0.365429 2.121298 1.854775 10 1 0 -1.835478 1.133420 1.673063 11 8 0 -0.620636 -1.240803 1.487058 12 7 0 0.471408 1.418524 -1.139089 13 7 0 1.670453 1.504123 -1.129761 14 7 0 2.837761 1.597901 -1.128351 15 1 0 0.485002 -0.857921 -0.538791 16 1 0 -1.159189 -0.035109 -0.436754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483603 0.000000 3 C 2.550949 1.536850 0.000000 4 H 3.459002 2.164048 1.097942 0.000000 5 H 2.724172 2.171976 1.096004 1.772544 0.000000 6 H 2.976330 2.207382 1.097019 1.779825 1.778670 7 C 2.544713 1.535889 2.534522 2.791507 3.484960 8 H 3.458679 2.167708 2.790492 2.597920 3.791032 9 H 2.959771 2.200478 2.800008 3.162300 3.803189 10 H 2.718546 2.172253 3.486030 3.788957 4.319228 11 O 1.944924 1.382314 2.446315 2.779256 2.663261 12 N 2.002709 2.970072 3.527272 4.563617 3.759121 13 N 2.684708 3.405847 3.425697 4.486044 3.496148 14 N 3.626163 4.141705 3.728913 4.724247 3.637607 15 H 1.082988 2.194345 2.785019 3.743841 2.512113 16 H 1.081040 2.190671 3.523135 4.331121 3.774766 6 7 8 9 10 6 H 0.000000 7 C 2.803719 0.000000 8 H 3.155461 1.097786 0.000000 9 H 2.622553 1.097161 1.778606 0.000000 10 H 3.811003 1.096267 1.773328 1.780440 0.000000 11 O 3.391036 2.453466 2.796473 3.391765 2.673457 12 N 3.282128 3.454122 4.504181 3.187069 3.648452 13 N 2.941763 4.053889 4.990619 3.665130 4.503865 14 N 3.070160 4.863403 5.679531 4.408335 5.468348 15 H 3.256768 3.520664 4.337472 3.915117 3.773906 16 H 3.932830 2.778042 3.740225 3.245189 2.504826 11 12 13 14 15 11 O 0.000000 12 N 3.893742 0.000000 13 N 4.430739 1.202133 0.000000 14 N 5.182578 2.373167 1.171070 0.000000 15 H 2.339465 2.354304 2.708098 3.451683 0.000000 16 H 2.333407 2.294596 3.294900 4.372715 1.841411 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255862 -0.868584 0.667598 2 6 0 -1.171669 0.110653 0.032405 3 6 0 -0.720961 1.577678 0.113681 4 1 0 -1.570824 2.232040 -0.120882 5 1 0 -0.388412 1.812566 1.131258 6 1 0 0.096284 1.810556 -0.580096 7 6 0 -1.619445 -0.253327 -1.390961 8 1 0 -2.483889 0.360947 -1.674752 9 1 0 -0.825741 -0.092535 -2.131192 10 1 0 -1.926438 -1.304923 -1.432229 11 8 0 -2.066431 -0.252659 1.021445 12 7 0 1.514425 -1.128838 -0.231954 13 7 0 2.220571 -0.165714 -0.094576 14 7 0 2.917765 0.766585 0.032483 15 1 0 0.169551 -0.586953 1.622884 16 1 0 -0.500789 -1.913185 0.535433 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4887321 1.2117579 1.1439552 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.7522106647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.255862 -0.868584 0.667598 2 C 2 1.9255 1.100 -1.171669 0.110653 0.032405 3 C 3 1.9255 1.100 -0.720961 1.577678 0.113681 4 H 4 1.4430 1.100 -1.570824 2.232040 -0.120882 5 H 5 1.4430 1.100 -0.388412 1.812566 1.131258 6 H 6 1.4430 1.100 0.096284 1.810556 -0.580096 7 C 7 1.9255 1.100 -1.619445 -0.253327 -1.390961 8 H 8 1.4430 1.100 -2.483889 0.360947 -1.674752 9 H 9 1.4430 1.100 -0.825741 -0.092535 -2.131192 10 H 10 1.4430 1.100 -1.926438 -1.304923 -1.432229 11 O 11 1.7500 1.100 -2.066431 -0.252659 1.021445 12 N 12 1.8300 1.100 1.514425 -1.128838 -0.231954 13 N 13 1.8300 1.100 2.220571 -0.165714 -0.094576 14 N 14 1.8300 1.100 2.917765 0.766585 0.032483 15 H 15 1.4430 1.100 0.169551 -0.586953 1.622884 16 H 16 1.4430 1.100 -0.500789 -1.913185 0.535433 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004620 -0.001158 -0.000255 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5606067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1347 284. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1352 251. Error on total polarization charges = 0.00682 SCF Done: E(RB3LYP) = -396.713002749 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003161 0.000000018 -0.000000905 2 6 -0.000008635 -0.000008419 0.000015388 3 6 -0.000002656 0.000014333 0.000001366 4 1 0.000010109 0.000012928 0.000005646 5 1 0.000010853 -0.000029048 -0.000011026 6 1 0.000010838 0.000009170 -0.000004994 7 6 -0.000000323 0.000013690 0.000004226 8 1 0.000018967 0.000014552 0.000003394 9 1 0.000008686 0.000005950 -0.000004417 10 1 0.000019556 0.000010943 0.000014703 11 8 -0.000001887 -0.000002648 0.000026704 12 7 -0.000049522 -0.000015478 -0.000018830 13 7 -0.000006315 -0.000019579 -0.000021086 14 7 -0.000015785 0.000004727 -0.000024646 15 1 0.000002840 0.000000087 0.000011071 16 1 0.000000113 -0.000011225 0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049522 RMS 0.000014172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061225 RMS 0.000017103 Search for a saddle point. Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 16 17 18 19 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02780 0.00115 0.00230 0.00337 0.01281 Eigenvalues --- 0.03669 0.04845 0.05252 0.05296 0.05367 Eigenvalues --- 0.05687 0.05707 0.06189 0.09127 0.12289 Eigenvalues --- 0.13198 0.15628 0.15730 0.15902 0.15934 Eigenvalues --- 0.16000 0.16008 0.16658 0.18313 0.20148 Eigenvalues --- 0.20317 0.23993 0.25982 0.28580 0.28753 Eigenvalues --- 0.33769 0.33804 0.33940 0.33967 0.34091 Eigenvalues --- 0.34170 0.34469 0.35614 0.35916 0.47734 Eigenvalues --- 1.02291 1.19501 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D6 1 -0.68880 0.26151 0.22669 -0.22195 0.15498 D24 D14 D23 D9 D22 1 0.15255 -0.14888 0.14693 -0.14512 0.14332 RFO step: Lambda0=8.853741178D-10 Lambda=-4.68962328D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284874 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80360 0.00003 0.00000 0.00009 0.00009 2.80369 R2 3.78457 0.00001 0.00000 0.00006 0.00006 3.78463 R3 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R4 2.04287 -0.00001 0.00000 -0.00003 -0.00003 2.04284 R5 2.90422 0.00000 0.00000 -0.00001 -0.00001 2.90422 R6 2.90241 0.00001 0.00000 -0.00004 -0.00004 2.90237 R7 2.61220 0.00001 0.00000 0.00004 0.00004 2.61224 R8 2.07481 0.00001 0.00000 0.00001 0.00001 2.07482 R9 2.07115 0.00003 0.00000 0.00006 0.00006 2.07121 R10 2.07306 0.00000 0.00000 0.00001 0.00001 2.07308 R11 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 R12 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 R13 2.07164 -0.00002 0.00000 -0.00004 -0.00004 2.07161 R14 2.27170 0.00001 0.00000 -0.00002 -0.00002 2.27169 R15 2.21300 0.00000 0.00000 0.00001 0.00001 2.21302 A1 2.02541 0.00006 0.00000 0.00039 0.00039 2.02580 A2 2.03587 -0.00002 0.00000 0.00002 0.00002 2.03590 A3 2.03263 0.00001 0.00000 -0.00000 -0.00000 2.03263 A4 1.65366 -0.00000 0.00000 0.00014 0.00014 1.65380 A5 1.59058 -0.00005 0.00000 -0.00058 -0.00058 1.59001 A6 2.03546 0.00000 0.00000 -0.00001 -0.00001 2.03545 A7 2.01128 0.00002 0.00000 0.00011 0.00011 2.01139 A8 2.00460 -0.00001 0.00000 0.00004 0.00004 2.00463 A9 1.49046 0.00000 0.00000 0.00006 0.00006 1.49052 A10 1.93984 -0.00001 0.00000 -0.00004 -0.00004 1.93980 A11 1.98546 -0.00001 0.00000 -0.00031 -0.00031 1.98515 A12 1.99553 0.00001 0.00000 0.00017 0.00017 1.99570 A13 1.90775 -0.00001 0.00000 -0.00015 -0.00015 1.90760 A14 1.92054 -0.00001 0.00000 -0.00011 -0.00011 1.92043 A15 1.96890 0.00002 0.00000 0.00020 0.00020 1.96909 A16 1.88125 0.00000 0.00000 -0.00005 -0.00005 1.88120 A17 1.89127 -0.00000 0.00000 0.00002 0.00002 1.89129 A18 1.89192 0.00001 0.00000 0.00008 0.00008 1.89200 A19 1.91404 -0.00000 0.00000 -0.00001 -0.00001 1.91402 A20 1.96017 -0.00001 0.00000 -0.00002 -0.00002 1.96016 A21 1.92182 0.00001 0.00000 0.00004 0.00004 1.92185 A22 1.88939 0.00000 0.00000 -0.00003 -0.00003 1.88936 A23 1.88232 0.00000 0.00000 0.00004 0.00004 1.88236 A24 1.89417 -0.00000 0.00000 -0.00001 -0.00001 1.89415 A25 1.94314 0.00006 0.00000 0.00090 0.00090 1.94404 A26 3.15242 0.00003 0.00000 0.00022 0.00022 3.15264 A27 3.14378 0.00003 0.00000 0.00013 0.00013 3.14391 D1 -1.19447 -0.00004 0.00000 -0.00160 -0.00160 -1.19608 D2 1.09429 -0.00004 0.00000 -0.00152 -0.00152 1.09278 D3 3.09668 -0.00003 0.00000 -0.00130 -0.00130 3.09538 D4 0.73211 -0.00001 0.00000 -0.00112 -0.00112 0.73099 D5 3.02088 -0.00001 0.00000 -0.00103 -0.00103 3.01984 D6 -1.25992 -0.00000 0.00000 -0.00082 -0.00082 -1.26074 D7 -3.03645 -0.00002 0.00000 -0.00111 -0.00111 -3.03756 D8 -0.74769 -0.00002 0.00000 -0.00103 -0.00103 -0.74871 D9 1.25470 -0.00001 0.00000 -0.00081 -0.00081 1.25389 D10 1.23340 -0.00001 0.00000 -0.00514 -0.00514 1.22826 D11 -0.90963 -0.00001 0.00000 -0.00542 -0.00542 -0.91505 D12 -2.94875 -0.00001 0.00000 -0.00536 -0.00536 -2.95411 D13 -2.86697 -0.00000 0.00000 -0.00002 -0.00002 -2.86699 D14 -0.80425 -0.00001 0.00000 -0.00024 -0.00024 -0.80449 D15 1.31090 -0.00000 0.00000 -0.00007 -0.00007 1.31083 D16 1.09693 0.00000 0.00000 -0.00014 -0.00014 1.09679 D17 -3.12354 -0.00001 0.00000 -0.00035 -0.00035 -3.12390 D18 -1.00839 0.00000 0.00000 -0.00019 -0.00019 -1.00858 D19 -1.18539 0.00000 0.00000 -0.00006 -0.00006 -1.18544 D20 0.87733 -0.00000 0.00000 -0.00027 -0.00027 0.87706 D21 2.99249 0.00000 0.00000 -0.00011 -0.00011 2.99237 D22 2.87665 -0.00000 0.00000 0.00005 0.00005 2.87670 D23 -1.30498 -0.00001 0.00000 -0.00000 -0.00000 -1.30498 D24 0.80804 -0.00001 0.00000 -0.00001 -0.00001 0.80803 D25 -1.08390 0.00001 0.00000 0.00021 0.00021 -1.08369 D26 1.01767 0.00001 0.00000 0.00015 0.00015 1.01782 D27 3.13068 0.00001 0.00000 0.00015 0.00015 3.13082 D28 1.19317 -0.00000 0.00000 -0.00012 -0.00012 1.19305 D29 -2.98845 -0.00001 0.00000 -0.00018 -0.00018 -2.98863 D30 -0.87544 -0.00001 0.00000 -0.00018 -0.00018 -0.87562 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013776 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-2.340386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156601 -0.139352 -0.046133 2 6 0 -0.002757 -0.006180 1.423497 3 6 0 1.446778 -0.013200 1.934078 4 1 0 1.449096 -0.193273 3.017155 5 1 0 2.008435 -0.825378 1.458472 6 1 0 1.970986 0.930633 1.739528 7 6 0 -0.807225 1.139275 2.055683 8 1 0 -0.853949 1.001295 3.143759 9 1 0 -0.363023 2.121735 1.852642 10 1 0 -1.834137 1.135282 1.672026 11 8 0 -0.621577 -1.240573 1.488227 12 7 0 0.470126 1.415963 -1.141202 13 7 0 1.668775 1.506405 -1.128407 14 7 0 2.835669 1.605190 -1.123693 15 1 0 0.484739 -0.859963 -0.538339 16 1 0 -1.159387 -0.037016 -0.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483650 0.000000 3 C 2.551073 1.536845 0.000000 4 H 3.459033 2.163937 1.097947 0.000000 5 H 2.724307 2.171911 1.096035 1.772543 0.000000 6 H 2.976589 2.207522 1.097025 1.779849 1.778755 7 C 2.544765 1.535869 2.534465 2.791253 3.484890 8 H 3.458726 2.167680 2.790318 2.597506 3.790801 9 H 2.959809 2.200450 2.799992 3.162141 3.803243 10 H 2.718618 2.172246 3.485983 3.788674 4.319160 11 O 1.945032 1.382336 2.446082 2.778875 2.662749 12 N 2.002739 2.970487 3.528980 4.565080 3.761424 13 N 2.685485 3.405018 3.425973 4.485850 3.499217 14 N 3.627429 4.140212 3.728025 4.722677 3.641368 15 H 1.082988 2.194402 2.784847 3.743795 2.511991 16 H 1.081022 2.190697 3.523257 4.331033 3.774700 6 7 8 9 10 6 H 0.000000 7 C 2.803915 0.000000 8 H 3.155490 1.097785 0.000000 9 H 2.622807 1.097165 1.778590 0.000000 10 H 3.811219 1.096247 1.773335 1.780418 0.000000 11 O 3.390968 2.453598 2.796561 3.391867 2.673717 12 N 3.284317 3.453731 4.504000 3.186746 3.647281 13 N 2.940731 4.050159 4.987051 3.659711 4.500061 14 N 3.066063 4.857591 5.673546 4.399661 5.462961 15 H 3.256354 3.520664 4.337535 3.914845 3.774109 16 H 3.933399 2.778444 3.740483 3.245855 2.505270 11 12 13 14 15 11 O 0.000000 12 N 3.893956 0.000000 13 N 4.431520 1.202125 0.000000 14 N 5.183922 2.373164 1.171078 0.000000 15 H 2.340036 2.354463 2.711055 3.456370 0.000000 16 H 2.333068 2.294069 3.295311 4.373699 1.841390 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257014 -0.871111 0.665941 2 6 0 -1.171379 0.110409 0.032087 3 6 0 -0.721754 1.577328 0.120840 4 1 0 -1.571370 2.232061 -0.113609 5 1 0 -0.392661 1.808111 1.140512 6 1 0 0.097510 1.813739 -0.569362 7 6 0 -1.614778 -0.247770 -1.394096 8 1 0 -2.478602 0.367379 -1.677875 9 1 0 -0.818939 -0.083536 -2.131279 10 1 0 -1.921197 -1.299288 -1.440727 11 8 0 -2.068887 -0.257142 1.017094 12 7 0 1.515217 -1.129382 -0.230418 13 7 0 2.220124 -0.165238 -0.093901 14 7 0 2.916277 0.767996 0.032068 15 1 0 0.166217 -0.592884 1.623191 16 1 0 -0.501640 -1.915217 0.529519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4870839 1.2123140 1.1441869 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.7566912098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.257014 -0.871111 0.665941 2 C 2 1.9255 1.100 -1.171379 0.110409 0.032087 3 C 3 1.9255 1.100 -0.721754 1.577328 0.120840 4 H 4 1.4430 1.100 -1.571370 2.232061 -0.113609 5 H 5 1.4430 1.100 -0.392661 1.808111 1.140512 6 H 6 1.4430 1.100 0.097510 1.813739 -0.569362 7 C 7 1.9255 1.100 -1.614778 -0.247770 -1.394096 8 H 8 1.4430 1.100 -2.478602 0.367379 -1.677875 9 H 9 1.4430 1.100 -0.818939 -0.083536 -2.131279 10 H 10 1.4430 1.100 -1.921197 -1.299288 -1.440727 11 O 11 1.7500 1.100 -2.068887 -0.257142 1.017094 12 N 12 1.8300 1.100 1.515217 -1.129382 -0.230418 13 N 13 1.8300 1.100 2.220124 -0.165238 -0.093901 14 N 14 1.8300 1.100 2.916277 0.767996 0.032068 15 H 15 1.4430 1.100 0.166217 -0.592884 1.623191 16 H 16 1.4430 1.100 -0.501640 -1.915217 0.529519 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001680 0.000484 -0.000108 Ang= -0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5581488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 965 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1005 846. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.713003482 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000215 0.000001994 0.000015804 2 6 -0.000017944 -0.000035008 0.000016447 3 6 0.000005755 0.000007952 -0.000013623 4 1 0.000012869 0.000013484 0.000000713 5 1 0.000004331 0.000001609 0.000000005 6 1 0.000005524 0.000009203 -0.000011603 7 6 -0.000000125 0.000013365 0.000006548 8 1 0.000013532 0.000012633 0.000004972 9 1 0.000005856 0.000001899 -0.000007083 10 1 0.000007000 0.000005383 0.000010760 11 8 0.000023057 0.000025278 0.000016199 12 7 -0.000041785 -0.000014962 -0.000021935 13 7 0.000005696 -0.000017439 -0.000008523 14 7 -0.000020135 -0.000009163 -0.000027903 15 1 -0.000001491 -0.000007025 0.000008902 16 1 -0.000001924 -0.000009204 0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041785 RMS 0.000014238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039869 RMS 0.000007469 Search for a saddle point. Step number 31 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 16 17 18 19 21 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02796 0.00147 0.00225 0.00328 0.01201 Eigenvalues --- 0.03653 0.04846 0.05196 0.05282 0.05365 Eigenvalues --- 0.05686 0.05703 0.06174 0.09132 0.12277 Eigenvalues --- 0.13152 0.15520 0.15691 0.15899 0.15928 Eigenvalues --- 0.16000 0.16007 0.16513 0.18248 0.19951 Eigenvalues --- 0.20255 0.23975 0.25980 0.28577 0.28751 Eigenvalues --- 0.33769 0.33804 0.33938 0.33965 0.34089 Eigenvalues --- 0.34162 0.34458 0.35614 0.35916 0.47721 Eigenvalues --- 1.02263 1.19490 Eigenvectors required to have negative eigenvalues: R2 A9 D4 D8 D6 1 -0.68811 0.26179 0.22537 -0.22385 0.15491 D24 D14 D9 D23 D22 1 0.14987 -0.14843 -0.14637 0.14422 0.14100 RFO step: Lambda0=1.713552564D-11 Lambda=-2.31364438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024164 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80369 0.00001 0.00000 0.00001 0.00001 2.80370 R2 3.78463 0.00000 0.00000 0.00004 0.00004 3.78467 R3 2.04655 0.00000 0.00000 0.00001 0.00001 2.04656 R4 2.04284 -0.00000 0.00000 -0.00002 -0.00002 2.04282 R5 2.90422 -0.00000 0.00000 -0.00001 -0.00001 2.90420 R6 2.90237 0.00001 0.00000 0.00003 0.00003 2.90240 R7 2.61224 -0.00003 0.00000 -0.00006 -0.00006 2.61218 R8 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R9 2.07121 0.00000 0.00000 0.00001 0.00001 2.07121 R10 2.07308 0.00000 0.00000 0.00001 0.00001 2.07308 R11 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 R12 2.07334 -0.00000 0.00000 -0.00001 -0.00001 2.07333 R13 2.07161 -0.00000 0.00000 -0.00001 -0.00001 2.07160 R14 2.27169 0.00002 0.00000 0.00002 0.00002 2.27170 R15 2.21302 -0.00000 0.00000 -0.00000 -0.00000 2.21301 A1 2.02580 0.00004 0.00000 0.00018 0.00018 2.02598 A2 2.03590 -0.00001 0.00000 -0.00003 -0.00003 2.03587 A3 2.03263 0.00000 0.00000 -0.00000 -0.00000 2.03262 A4 1.65380 -0.00001 0.00000 -0.00002 -0.00002 1.65378 A5 1.59001 -0.00002 0.00000 -0.00014 -0.00014 1.58987 A6 2.03545 0.00000 0.00000 0.00001 0.00001 2.03546 A7 2.01139 -0.00000 0.00000 -0.00002 -0.00002 2.01137 A8 2.00463 0.00000 0.00000 0.00002 0.00002 2.00465 A9 1.49052 -0.00000 0.00000 -0.00001 -0.00001 1.49051 A10 1.93980 -0.00000 0.00000 -0.00001 -0.00001 1.93979 A11 1.98515 -0.00000 0.00000 -0.00004 -0.00004 1.98510 A12 1.99570 0.00000 0.00000 0.00006 0.00006 1.99576 A13 1.90760 -0.00000 0.00000 -0.00003 -0.00003 1.90756 A14 1.92043 -0.00000 0.00000 -0.00002 -0.00002 1.92041 A15 1.96909 0.00000 0.00000 0.00003 0.00003 1.96913 A16 1.88120 -0.00000 0.00000 -0.00003 -0.00003 1.88117 A17 1.89129 0.00000 0.00000 0.00001 0.00001 1.89130 A18 1.89200 0.00000 0.00000 0.00003 0.00003 1.89204 A19 1.91402 -0.00000 0.00000 -0.00001 -0.00001 1.91402 A20 1.96016 -0.00001 0.00000 -0.00005 -0.00005 1.96011 A21 1.92185 0.00000 0.00000 0.00005 0.00005 1.92190 A22 1.88936 0.00000 0.00000 0.00000 0.00000 1.88937 A23 1.88236 -0.00000 0.00000 0.00001 0.00001 1.88237 A24 1.89415 -0.00000 0.00000 -0.00000 -0.00000 1.89415 A25 1.94404 -0.00000 0.00000 -0.00001 -0.00001 1.94403 A26 3.15264 0.00001 0.00000 0.00004 0.00004 3.15268 A27 3.14391 -0.00000 0.00000 -0.00000 -0.00000 3.14390 D1 -1.19608 -0.00001 0.00000 -0.00023 -0.00023 -1.19631 D2 1.09278 -0.00001 0.00000 -0.00025 -0.00025 1.09253 D3 3.09538 -0.00000 0.00000 -0.00018 -0.00018 3.09520 D4 0.73099 -0.00000 0.00000 -0.00015 -0.00015 0.73084 D5 3.01984 -0.00000 0.00000 -0.00017 -0.00017 3.01968 D6 -1.26074 0.00000 0.00000 -0.00010 -0.00010 -1.26083 D7 -3.03756 -0.00001 0.00000 -0.00017 -0.00017 -3.03774 D8 -0.74871 -0.00001 0.00000 -0.00019 -0.00019 -0.74890 D9 1.25389 -0.00000 0.00000 -0.00012 -0.00012 1.25378 D10 1.22826 0.00000 0.00000 0.00001 0.00001 1.22827 D11 -0.91505 0.00000 0.00000 -0.00002 -0.00002 -0.91507 D12 -2.95411 0.00000 0.00000 -0.00002 -0.00002 -2.95413 D13 -2.86699 0.00000 0.00000 -0.00012 -0.00012 -2.86711 D14 -0.80449 -0.00000 0.00000 -0.00018 -0.00018 -0.80467 D15 1.31083 0.00000 0.00000 -0.00013 -0.00013 1.31070 D16 1.09679 0.00000 0.00000 -0.00012 -0.00012 1.09667 D17 -3.12390 -0.00000 0.00000 -0.00018 -0.00018 -3.12407 D18 -1.00858 0.00000 0.00000 -0.00013 -0.00013 -1.00871 D19 -1.18544 -0.00000 0.00000 -0.00016 -0.00016 -1.18560 D20 0.87706 -0.00000 0.00000 -0.00022 -0.00022 0.87684 D21 2.99237 -0.00000 0.00000 -0.00017 -0.00017 2.99220 D22 2.87670 0.00000 0.00000 -0.00014 -0.00014 2.87656 D23 -1.30498 -0.00000 0.00000 -0.00017 -0.00017 -1.30515 D24 0.80803 -0.00000 0.00000 -0.00018 -0.00018 0.80785 D25 -1.08369 0.00000 0.00000 -0.00016 -0.00016 -1.08385 D26 1.01782 -0.00000 0.00000 -0.00019 -0.00019 1.01762 D27 3.13082 -0.00000 0.00000 -0.00020 -0.00020 3.13063 D28 1.19305 -0.00000 0.00000 -0.00017 -0.00017 1.19288 D29 -2.98863 -0.00000 0.00000 -0.00020 -0.00020 -2.98883 D30 -0.87562 -0.00000 0.00000 -0.00021 -0.00021 -0.87583 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.155966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 -DE/DX = 0.0 ! ! R2 R(1,12) 2.0027 -DE/DX = 0.0 ! ! R3 R(1,15) 1.083 -DE/DX = 0.0 ! ! R4 R(1,16) 1.081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5359 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3823 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,5) 1.096 -DE/DX = 0.0 ! ! R10 R(3,6) 1.097 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0978 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0962 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2021 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1711 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.0696 -DE/DX = 0.0 ! ! A2 A(2,1,15) 116.6483 -DE/DX = 0.0 ! ! A3 A(2,1,16) 116.461 -DE/DX = 0.0 ! ! A4 A(12,1,15) 94.756 -DE/DX = 0.0 ! ! A5 A(12,1,16) 91.1007 -DE/DX = 0.0 ! ! A6 A(15,1,16) 116.6227 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2443 -DE/DX = 0.0 ! ! A8 A(1,2,7) 114.857 -DE/DX = 0.0 ! ! A9 A(1,2,11) 85.4006 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1424 -DE/DX = 0.0 ! ! A11 A(3,2,11) 113.7405 -DE/DX = 0.0 ! ! A12 A(7,2,11) 114.3449 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2972 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.0324 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.8208 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7847 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.3631 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.4039 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6655 -DE/DX = 0.0 ! ! A20 A(2,7,9) 112.3087 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.1139 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.2525 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.8514 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.527 -DE/DX = 0.0 ! ! A25 A(1,12,13) 111.3853 -DE/DX = 0.0 ! ! A26 L(12,13,14,5,-1) 180.6331 -DE/DX = 0.0 ! ! A27 L(12,13,14,5,-2) 180.1327 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -68.5302 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 62.6114 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 177.3523 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 41.8826 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 173.0242 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -72.2349 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.0396 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) -42.8981 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) 71.8429 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 70.374 -DE/DX = 0.0 ! ! D11 D(15,1,12,13) -52.4283 -DE/DX = 0.0 ! ! D12 D(16,1,12,13) -169.2582 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -164.2664 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -46.0939 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 75.1048 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 62.8415 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) -178.986 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -57.7873 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -67.9209 -DE/DX = 0.0 ! ! D20 D(11,2,3,5) 50.2517 -DE/DX = 0.0 ! ! D21 D(11,2,3,6) 171.4504 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 164.8227 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -74.7699 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 46.2965 -DE/DX = 0.0 ! ! D25 D(3,2,7,8) -62.0909 -DE/DX = 0.0 ! ! D26 D(3,2,7,9) 58.3165 -DE/DX = 0.0 ! ! D27 D(3,2,7,10) 179.3829 -DE/DX = 0.0 ! ! D28 D(11,2,7,8) 68.3568 -DE/DX = 0.0 ! ! D29 D(11,2,7,9) -171.2358 -DE/DX = 0.0 ! ! D30 D(11,2,7,10) -50.1693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156601 -0.139352 -0.046133 2 6 0 -0.002757 -0.006180 1.423497 3 6 0 1.446778 -0.013200 1.934078 4 1 0 1.449096 -0.193273 3.017155 5 1 0 2.008435 -0.825378 1.458472 6 1 0 1.970986 0.930633 1.739528 7 6 0 -0.807225 1.139275 2.055683 8 1 0 -0.853949 1.001295 3.143759 9 1 0 -0.363023 2.121735 1.852642 10 1 0 -1.834137 1.135282 1.672026 11 8 0 -0.621577 -1.240573 1.488227 12 7 0 0.470126 1.415963 -1.141202 13 7 0 1.668775 1.506405 -1.128407 14 7 0 2.835669 1.605190 -1.123693 15 1 0 0.484739 -0.859963 -0.538339 16 1 0 -1.159387 -0.037016 -0.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483650 0.000000 3 C 2.551073 1.536845 0.000000 4 H 3.459033 2.163937 1.097947 0.000000 5 H 2.724307 2.171911 1.096035 1.772543 0.000000 6 H 2.976589 2.207522 1.097025 1.779849 1.778755 7 C 2.544765 1.535869 2.534465 2.791253 3.484890 8 H 3.458726 2.167680 2.790318 2.597506 3.790801 9 H 2.959809 2.200450 2.799992 3.162141 3.803243 10 H 2.718618 2.172246 3.485983 3.788674 4.319160 11 O 1.945032 1.382336 2.446082 2.778875 2.662749 12 N 2.002739 2.970487 3.528980 4.565080 3.761424 13 N 2.685485 3.405018 3.425973 4.485850 3.499217 14 N 3.627429 4.140212 3.728025 4.722677 3.641368 15 H 1.082988 2.194402 2.784847 3.743795 2.511991 16 H 1.081022 2.190697 3.523257 4.331033 3.774700 6 7 8 9 10 6 H 0.000000 7 C 2.803915 0.000000 8 H 3.155490 1.097785 0.000000 9 H 2.622807 1.097165 1.778590 0.000000 10 H 3.811219 1.096247 1.773335 1.780418 0.000000 11 O 3.390968 2.453598 2.796561 3.391867 2.673717 12 N 3.284317 3.453731 4.504000 3.186746 3.647281 13 N 2.940731 4.050159 4.987051 3.659711 4.500061 14 N 3.066063 4.857591 5.673546 4.399661 5.462961 15 H 3.256354 3.520664 4.337535 3.914845 3.774109 16 H 3.933399 2.778444 3.740483 3.245855 2.505270 11 12 13 14 15 11 O 0.000000 12 N 3.893956 0.000000 13 N 4.431520 1.202125 0.000000 14 N 5.183922 2.373164 1.171078 0.000000 15 H 2.340036 2.354463 2.711055 3.456370 0.000000 16 H 2.333068 2.294069 3.295311 4.373699 1.841390 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257014 -0.871111 0.665941 2 6 0 -1.171379 0.110409 0.032087 3 6 0 -0.721754 1.577328 0.120840 4 1 0 -1.571370 2.232061 -0.113609 5 1 0 -0.392661 1.808111 1.140512 6 1 0 0.097510 1.813739 -0.569362 7 6 0 -1.614778 -0.247770 -1.394096 8 1 0 -2.478602 0.367379 -1.677875 9 1 0 -0.818939 -0.083536 -2.131279 10 1 0 -1.921197 -1.299288 -1.440727 11 8 0 -2.068887 -0.257142 1.017094 12 7 0 1.515217 -1.129382 -0.230418 13 7 0 2.220124 -0.165238 -0.093901 14 7 0 2.916277 0.767996 0.032068 15 1 0 0.166217 -0.592884 1.623191 16 1 0 -0.501640 -1.915217 0.529519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4870839 1.2123140 1.1441869 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.04743 -14.44527 -14.31570 -14.30829 -10.20978 Alpha occ. eigenvalues -- -10.20520 -10.15241 -10.15200 -1.06069 -0.92801 Alpha occ. eigenvalues -- -0.89196 -0.72393 -0.66636 -0.66236 -0.51209 Alpha occ. eigenvalues -- -0.45163 -0.44473 -0.44216 -0.42707 -0.41640 Alpha occ. eigenvalues -- -0.40220 -0.37814 -0.36686 -0.35690 -0.34502 Alpha occ. eigenvalues -- -0.32196 -0.30683 -0.24234 -0.19679 -0.18664 Alpha occ. eigenvalues -- -0.17398 Alpha virt. eigenvalues -- 0.01333 0.07926 0.10708 0.12341 0.15267 Alpha virt. eigenvalues -- 0.16324 0.16470 0.17554 0.18333 0.21350 Alpha virt. eigenvalues -- 0.23175 0.23211 0.26518 0.29847 0.30300 Alpha virt. eigenvalues -- 0.35200 0.48620 0.49336 0.52367 0.56849 Alpha virt. eigenvalues -- 0.58181 0.60272 0.61137 0.62202 0.65337 Alpha virt. eigenvalues -- 0.68431 0.71319 0.72521 0.73810 0.75418 Alpha virt. eigenvalues -- 0.76113 0.77717 0.80687 0.81290 0.82367 Alpha virt. eigenvalues -- 0.88363 0.89708 0.90587 0.91586 0.93162 Alpha virt. eigenvalues -- 0.93961 0.95656 0.96318 0.98128 1.00564 Alpha virt. eigenvalues -- 1.01484 1.04834 1.11044 1.12995 1.18065 Alpha virt. eigenvalues -- 1.18657 1.31395 1.33657 1.38048 1.41030 Alpha virt. eigenvalues -- 1.45848 1.46557 1.48590 1.49486 1.52664 Alpha virt. eigenvalues -- 1.55830 1.61218 1.69211 1.75169 1.76665 Alpha virt. eigenvalues -- 1.84646 1.85982 1.87701 1.88196 1.94881 Alpha virt. eigenvalues -- 1.97160 1.97363 2.01669 2.06572 2.07987 Alpha virt. eigenvalues -- 2.12020 2.14938 2.15635 2.16460 2.19629 Alpha virt. eigenvalues -- 2.23680 2.25100 2.28849 2.29785 2.41022 Alpha virt. eigenvalues -- 2.42745 2.45082 2.59890 2.66484 2.67323 Alpha virt. eigenvalues -- 2.71210 2.72497 2.82845 2.96079 2.97185 Alpha virt. eigenvalues -- 2.99703 3.12896 3.56073 3.68136 3.90152 Alpha virt. eigenvalues -- 4.19888 4.23656 4.32156 4.35577 4.67509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210251 0.354291 -0.048771 0.006345 -0.007327 -0.001391 2 C 0.354291 4.507247 0.337590 -0.024673 -0.021694 -0.013089 3 C -0.048771 0.337590 5.326306 0.347799 0.350733 0.320647 4 H 0.006345 -0.024673 0.347799 0.607174 -0.031293 -0.028519 5 H -0.007327 -0.021694 0.350733 -0.031293 0.595387 -0.027892 6 H -0.001391 -0.013089 0.320647 -0.028519 -0.027892 0.610159 7 C -0.051428 0.334411 -0.102076 -0.007075 0.007024 0.003423 8 H 0.006417 -0.025783 -0.006903 0.005023 -0.000091 0.000302 9 H -0.001617 -0.014944 0.003789 0.000217 -0.000194 -0.000391 10 H -0.007881 -0.021112 0.007022 -0.000108 -0.000229 -0.000208 11 O -0.013291 0.248856 -0.062922 0.001200 0.004232 0.003460 12 N 0.015365 -0.013001 0.002170 -0.000109 0.000019 -0.002309 13 N -0.014017 -0.001591 0.000422 -0.000000 0.000093 0.000069 14 N -0.001055 0.000271 -0.001187 0.000066 0.000246 0.004442 15 H 0.357460 -0.026782 -0.010374 -0.000013 0.005569 0.000479 16 H 0.362552 -0.024032 0.005963 -0.000171 -0.000082 -0.000105 7 8 9 10 11 12 1 C -0.051428 0.006417 -0.001617 -0.007881 -0.013291 0.015365 2 C 0.334411 -0.025783 -0.014944 -0.021112 0.248856 -0.013001 3 C -0.102076 -0.006903 0.003789 0.007022 -0.062922 0.002170 4 H -0.007075 0.005023 0.000217 -0.000108 0.001200 -0.000109 5 H 0.007024 -0.000091 -0.000194 -0.000229 0.004232 0.000019 6 H 0.003423 0.000302 -0.000391 -0.000208 0.003460 -0.002309 7 C 5.315574 0.353827 0.323811 0.350691 -0.060577 0.003032 8 H 0.353827 0.603021 -0.030390 -0.031634 0.001181 -0.000032 9 H 0.323811 -0.030390 0.613209 -0.027329 0.003618 0.002310 10 H 0.350691 -0.031634 -0.027329 0.595851 0.004178 0.000139 11 O -0.060577 0.001181 0.003618 0.004178 8.581260 0.002924 12 N 0.003032 -0.000032 0.002310 0.000139 0.002924 7.281953 13 N -0.000059 -0.000002 0.000226 0.000003 0.000026 0.423966 14 N 0.000000 0.000000 -0.000074 -0.000000 -0.000009 -0.131563 15 H 0.006060 -0.000173 -0.000085 -0.000094 -0.000832 -0.019860 16 H -0.010580 -0.000048 0.000430 0.005430 -0.000909 -0.018104 13 14 15 16 1 C -0.014017 -0.001055 0.357460 0.362552 2 C -0.001591 0.000271 -0.026782 -0.024032 3 C 0.000422 -0.001187 -0.010374 0.005963 4 H -0.000000 0.000066 -0.000013 -0.000171 5 H 0.000093 0.000246 0.005569 -0.000082 6 H 0.000069 0.004442 0.000479 -0.000105 7 C -0.000059 0.000000 0.006060 -0.010580 8 H -0.000002 0.000000 -0.000173 -0.000048 9 H 0.000226 -0.000074 -0.000085 0.000430 10 H 0.000003 -0.000000 -0.000094 0.005430 11 O 0.000026 -0.000009 -0.000832 -0.000909 12 N 0.423966 -0.131563 -0.019860 -0.018104 13 N 5.657080 0.570007 -0.002188 0.001095 14 N 0.570007 7.054058 0.001630 -0.000005 15 H -0.002188 0.001630 0.558646 -0.035391 16 H 0.001095 -0.000005 -0.035391 0.549053 Mulliken charges: 1 1 C -0.165903 2 C 0.404034 3 C -0.470208 4 H 0.124137 5 H 0.125500 6 H 0.130923 7 C -0.466061 8 H 0.125285 9 H 0.127412 10 H 0.125282 11 O -0.712394 12 N -0.546902 13 N 0.364869 14 N -0.496827 15 H 0.165949 16 H 0.164904 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164950 2 C 0.404034 3 C -0.089648 7 C -0.088082 11 O -0.712394 12 N -0.546902 13 N 0.364869 14 N -0.496827 Electronic spatial extent (au): = 1117.6436 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8378 Y= 0.3275 Z= -1.6584 Tot= 2.4970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9391 YY= -55.0647 ZZ= -53.1910 XY= -4.1977 XZ= 6.8708 YZ= -0.9022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5408 YY= 8.3335 ZZ= 10.2072 XY= -4.1977 XZ= 6.8708 YZ= -0.9022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9839 YYY= -3.5821 ZZZ= 2.7549 XYY= -13.4525 XXY= -9.9692 XXZ= -14.0685 XZZ= 8.6915 YZZ= 0.9124 YYZ= 2.3713 XYZ= -3.0932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.4735 YYYY= -314.9953 ZZZZ= -233.4136 XXXY= -67.2433 XXXZ= 19.6661 YYYX= 4.8923 YYYZ= -3.7404 ZZZX= -1.0453 ZZZY= -1.9363 XXYY= -235.6172 XXZZ= -214.0898 YYZZ= -90.5223 XXYZ= -0.7594 YYXZ= 1.0320 ZZXY= -2.2417 N-N= 3.607566912098D+02 E-N=-1.657963443192D+03 KE= 3.931061616171D+02 B after Tr= -0.083070 0.021508 -0.086606 Rot= 0.999086 0.005970 -0.034036 0.025141 Ang= 4.90 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 O,2,B10,1,A9,3,D8,0 N,1,B11,2,A10,3,D9,0 N,12,B12,1,A11,2,D10,0 N,13,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.48365017 B2=1.53684461 B3=1.09794749 B4=1.09603541 B5=1.09702451 B6=1.5358689 B7=1.09778462 B8=1.0971647 B9=1.09624684 B10=1.38233616 B11=2.00273937 B12=1.20212451 B13=1.17107778 B14=1.08298849 B15=1.08102238 A1=115.24433529 A2=109.2971621 A3=110.03244406 A4=112.82082687 A5=114.85698431 A6=109.66551453 A7=112.30868336 A8=110.11392499 A9=85.40056955 A10=116.06961347 A11=111.38526843 A12=136.66589306 A13=116.64828352 A14=116.46104399 D1=-164.26638551 D2=-46.09387813 D3=75.1048191 D4=131.14159489 D5=164.82268014 D6=-74.76987266 D7=46.29654083 D8=-114.11749663 D9=-68.53018017 D10=70.37401621 D11=61.5964784 D12=41.88263868 D13=-174.03964903 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-31G(d)\C4H8N3O1(1-)\BESSELMAN\11-Aug -2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,So lvent=Methanol) Geom=Connectivity FREQ\\C4H8ON3(-1) primary attachment of azide to 2,2-dimethyloxirane reverse in methanol\\-1,1\C,-0.156601 1948,-0.1393518372,-0.0461334338\C,-0.0027567627,-0.0061800257,1.42349 74674\C,1.446777612,-0.0131997191,1.9340776947\H,1.4490961107,-0.19327 34583,3.0171551409\H,2.008434556,-0.8253783067,1.4584717231\H,1.970985 6839,0.930632505,1.7395284664\C,-0.8072245164,1.1392745448,2.055683155 5\H,-0.8539492196,1.001294764,3.143759189\H,-0.3630227805,2.1217353833 ,1.8526415422\H,-1.8341365104,1.1352815753,1.67202582\O,-0.6215770278, -1.2405725208,1.4882269322\N,0.4701255977,1.4159626178,-1.1412021422\N ,1.6687747918,1.5064045203,-1.1284072258\N,2.8356690885,1.6051904084,- 1.1236932891\H,0.4847387774,-0.8599632392,-0.5383389968\H,-1.159386867 9,-0.0370157635,-0.4367196754\\Version=ES64L-G16RevC.01\State=1-A\HF=- 396.7130035\RMSD=4.841e-09\RMSF=1.424e-05\Dipole=-0.4267734,0.2910406, 0.8356148\Quadrupole=-2.0951764,0.3740304,1.7211459,-7.4521054,7.14970 25,8.2995952\PG=C01 [X(C4H8N3O1)]\\@ The archive entry for this job was punched. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 2 hours 7 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 10 minutes 55.3 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 19:11:14 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" ---------------------------------------------------------------------- C4H8ON3(-1) primary attachment of azide to 2,2-dimethyloxirane reverse in methanol ---------------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1566011948,-0.1393518372,-0.0461334338 C,0,-0.0027567627,-0.0061800257,1.4234974674 C,0,1.446777612,-0.0131997191,1.9340776947 H,0,1.4490961107,-0.1932734583,3.0171551409 H,0,2.008434556,-0.8253783067,1.4584717231 H,0,1.9709856839,0.930632505,1.7395284664 C,0,-0.8072245164,1.1392745448,2.0556831555 H,0,-0.8539492196,1.001294764,3.143759189 H,0,-0.3630227805,2.1217353833,1.8526415422 H,0,-1.8341365104,1.1352815753,1.67202582 O,0,-0.6215770278,-1.2405725208,1.4882269322 N,0,0.4701255977,1.4159626178,-1.1412021422 N,0,1.6687747918,1.5064045203,-1.1284072258 N,0,2.8356690885,1.6051904084,-1.1236932891 H,0,0.4847387774,-0.8599632392,-0.5383389968 H,0,-1.1593868679,-0.0370157635,-0.4367196754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 calculate D2E/DX2 analytically ! ! R2 R(1,12) 2.0027 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.083 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.081 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5368 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5359 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3823 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.096 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.097 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2021 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1711 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 116.0696 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 116.6483 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 116.461 calculate D2E/DX2 analytically ! ! A4 A(12,1,15) 94.756 calculate D2E/DX2 analytically ! ! A5 A(12,1,16) 91.1007 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 116.6227 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2443 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 114.857 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 85.4006 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.1424 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 113.7405 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 114.3449 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.2972 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.0324 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.8208 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7847 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.3631 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.4039 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.6655 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 112.3087 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 110.1139 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.2525 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.8514 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.527 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 111.3853 calculate D2E/DX2 analytically ! ! A26 L(12,13,14,5,-1) 180.6331 calculate D2E/DX2 analytically ! ! A27 L(12,13,14,5,-2) 180.1327 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -68.5302 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) 62.6114 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 177.3523 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 41.8826 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,7) 173.0242 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -72.2349 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -174.0396 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) -42.8981 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,11) 71.8429 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 70.374 calculate D2E/DX2 analytically ! ! D11 D(15,1,12,13) -52.4283 calculate D2E/DX2 analytically ! ! D12 D(16,1,12,13) -169.2582 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -164.2664 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -46.0939 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) 75.1048 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) 62.8415 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,5) -178.986 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,6) -57.7873 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) -67.9209 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,5) 50.2517 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,6) 171.4504 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) 164.8227 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -74.7699 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 46.2965 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,8) -62.0909 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,9) 58.3165 calculate D2E/DX2 analytically ! ! D27 D(3,2,7,10) 179.3829 calculate D2E/DX2 analytically ! ! D28 D(11,2,7,8) 68.3568 calculate D2E/DX2 analytically ! ! D29 D(11,2,7,9) -171.2358 calculate D2E/DX2 analytically ! ! D30 D(11,2,7,10) -50.1693 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156601 -0.139352 -0.046133 2 6 0 -0.002757 -0.006180 1.423497 3 6 0 1.446778 -0.013200 1.934078 4 1 0 1.449096 -0.193273 3.017155 5 1 0 2.008435 -0.825378 1.458472 6 1 0 1.970986 0.930633 1.739528 7 6 0 -0.807225 1.139275 2.055683 8 1 0 -0.853949 1.001295 3.143759 9 1 0 -0.363023 2.121735 1.852642 10 1 0 -1.834137 1.135282 1.672026 11 8 0 -0.621577 -1.240573 1.488227 12 7 0 0.470126 1.415963 -1.141202 13 7 0 1.668775 1.506405 -1.128407 14 7 0 2.835669 1.605190 -1.123693 15 1 0 0.484739 -0.859963 -0.538339 16 1 0 -1.159387 -0.037016 -0.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483650 0.000000 3 C 2.551073 1.536845 0.000000 4 H 3.459033 2.163937 1.097947 0.000000 5 H 2.724307 2.171911 1.096035 1.772543 0.000000 6 H 2.976589 2.207522 1.097025 1.779849 1.778755 7 C 2.544765 1.535869 2.534465 2.791253 3.484890 8 H 3.458726 2.167680 2.790318 2.597506 3.790801 9 H 2.959809 2.200450 2.799992 3.162141 3.803243 10 H 2.718618 2.172246 3.485983 3.788674 4.319160 11 O 1.945032 1.382336 2.446082 2.778875 2.662749 12 N 2.002739 2.970487 3.528980 4.565080 3.761424 13 N 2.685485 3.405018 3.425973 4.485850 3.499217 14 N 3.627429 4.140212 3.728025 4.722677 3.641368 15 H 1.082988 2.194402 2.784847 3.743795 2.511991 16 H 1.081022 2.190697 3.523257 4.331033 3.774700 6 7 8 9 10 6 H 0.000000 7 C 2.803915 0.000000 8 H 3.155490 1.097785 0.000000 9 H 2.622807 1.097165 1.778590 0.000000 10 H 3.811219 1.096247 1.773335 1.780418 0.000000 11 O 3.390968 2.453598 2.796561 3.391867 2.673717 12 N 3.284317 3.453731 4.504000 3.186746 3.647281 13 N 2.940731 4.050159 4.987051 3.659711 4.500061 14 N 3.066063 4.857591 5.673546 4.399661 5.462961 15 H 3.256354 3.520664 4.337535 3.914845 3.774109 16 H 3.933399 2.778444 3.740483 3.245855 2.505270 11 12 13 14 15 11 O 0.000000 12 N 3.893956 0.000000 13 N 4.431520 1.202125 0.000000 14 N 5.183922 2.373164 1.171078 0.000000 15 H 2.340036 2.354463 2.711055 3.456370 0.000000 16 H 2.333068 2.294069 3.295311 4.373699 1.841390 16 16 H 0.000000 Stoichiometry C4H8N3O(1-) Framework group C1[X(C4H8N3O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257014 -0.871111 0.665941 2 6 0 -1.171379 0.110409 0.032087 3 6 0 -0.721754 1.577328 0.120840 4 1 0 -1.571370 2.232061 -0.113609 5 1 0 -0.392661 1.808111 1.140512 6 1 0 0.097510 1.813739 -0.569362 7 6 0 -1.614778 -0.247770 -1.394096 8 1 0 -2.478602 0.367379 -1.677875 9 1 0 -0.818939 -0.083536 -2.131279 10 1 0 -1.921197 -1.299288 -1.440727 11 8 0 -2.068887 -0.257142 1.017094 12 7 0 1.515217 -1.129382 -0.230418 13 7 0 2.220124 -0.165238 -0.093901 14 7 0 2.916277 0.767996 0.032068 15 1 0 0.166217 -0.592884 1.623191 16 1 0 -0.501640 -1.915217 0.529519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4870839 1.2123140 1.1441869 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 360.7566912098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.257014 -0.871111 0.665941 2 C 2 1.9255 1.100 -1.171379 0.110409 0.032087 3 C 3 1.9255 1.100 -0.721754 1.577328 0.120840 4 H 4 1.4430 1.100 -1.571370 2.232061 -0.113609 5 H 5 1.4430 1.100 -0.392661 1.808111 1.140512 6 H 6 1.4430 1.100 0.097510 1.813739 -0.569362 7 C 7 1.9255 1.100 -1.614778 -0.247770 -1.394096 8 H 8 1.4430 1.100 -2.478602 0.367379 -1.677875 9 H 9 1.4430 1.100 -0.818939 -0.083536 -2.131279 10 H 10 1.4430 1.100 -1.921197 -1.299288 -1.440727 11 O 11 1.7500 1.100 -2.068887 -0.257142 1.017094 12 N 12 1.8300 1.100 1.515217 -1.129382 -0.230418 13 N 13 1.8300 1.100 2.220124 -0.165238 -0.093901 14 N 14 1.8300 1.100 2.916277 0.767996 0.032068 15 H 15 1.4430 1.100 0.166217 -0.592884 1.623191 16 H 16 1.4430 1.100 -0.501640 -1.915217 0.529519 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 1.64D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/513697/Gau-20218.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5581488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 965 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 331 93. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -396.713003482 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=54942185. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.38D-15 1.96D-09 XBig12= 1.98D+02 1.21D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.38D-15 1.96D-09 XBig12= 6.98D+01 1.97D+00. 48 vectors produced by pass 2 Test12= 6.38D-15 1.96D-09 XBig12= 5.77D-01 1.09D-01. 48 vectors produced by pass 3 Test12= 6.38D-15 1.96D-09 XBig12= 1.69D-03 6.91D-03. 48 vectors produced by pass 4 Test12= 6.38D-15 1.96D-09 XBig12= 2.11D-06 1.99D-04. 27 vectors produced by pass 5 Test12= 6.38D-15 1.96D-09 XBig12= 1.76D-09 5.88D-06. 6 vectors produced by pass 6 Test12= 6.38D-15 1.96D-09 XBig12= 1.41D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 6.38D-15 1.96D-09 XBig12= 1.23D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 276 with 51 vectors. Isotropic polarizability for W= 0.000000 99.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.04743 -14.44527 -14.31570 -14.30829 -10.20978 Alpha occ. eigenvalues -- -10.20520 -10.15241 -10.15200 -1.06069 -0.92801 Alpha occ. eigenvalues -- -0.89196 -0.72393 -0.66636 -0.66236 -0.51209 Alpha occ. eigenvalues -- -0.45163 -0.44473 -0.44216 -0.42707 -0.41640 Alpha occ. eigenvalues -- -0.40220 -0.37814 -0.36686 -0.35690 -0.34502 Alpha occ. eigenvalues -- -0.32196 -0.30683 -0.24234 -0.19679 -0.18664 Alpha occ. eigenvalues -- -0.17398 Alpha virt. eigenvalues -- 0.01333 0.07926 0.10708 0.12341 0.15267 Alpha virt. eigenvalues -- 0.16324 0.16470 0.17554 0.18333 0.21350 Alpha virt. eigenvalues -- 0.23175 0.23211 0.26518 0.29847 0.30300 Alpha virt. eigenvalues -- 0.35200 0.48620 0.49336 0.52367 0.56849 Alpha virt. eigenvalues -- 0.58181 0.60272 0.61137 0.62202 0.65337 Alpha virt. eigenvalues -- 0.68431 0.71319 0.72521 0.73810 0.75418 Alpha virt. eigenvalues -- 0.76113 0.77717 0.80687 0.81290 0.82367 Alpha virt. eigenvalues -- 0.88363 0.89708 0.90587 0.91586 0.93162 Alpha virt. eigenvalues -- 0.93961 0.95656 0.96318 0.98128 1.00564 Alpha virt. eigenvalues -- 1.01484 1.04834 1.11044 1.12995 1.18065 Alpha virt. eigenvalues -- 1.18657 1.31395 1.33657 1.38048 1.41030 Alpha virt. eigenvalues -- 1.45848 1.46557 1.48590 1.49486 1.52664 Alpha virt. eigenvalues -- 1.55830 1.61218 1.69211 1.75169 1.76665 Alpha virt. eigenvalues -- 1.84646 1.85982 1.87701 1.88196 1.94881 Alpha virt. eigenvalues -- 1.97160 1.97363 2.01669 2.06572 2.07987 Alpha virt. eigenvalues -- 2.12020 2.14938 2.15635 2.16460 2.19629 Alpha virt. eigenvalues -- 2.23680 2.25100 2.28849 2.29785 2.41022 Alpha virt. eigenvalues -- 2.42745 2.45082 2.59890 2.66484 2.67323 Alpha virt. eigenvalues -- 2.71210 2.72497 2.82845 2.96079 2.97185 Alpha virt. eigenvalues -- 2.99703 3.12896 3.56073 3.68136 3.90152 Alpha virt. eigenvalues -- 4.19888 4.23656 4.32156 4.35577 4.67509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210251 0.354291 -0.048771 0.006345 -0.007327 -0.001391 2 C 0.354291 4.507247 0.337590 -0.024673 -0.021694 -0.013089 3 C -0.048771 0.337590 5.326306 0.347799 0.350733 0.320647 4 H 0.006345 -0.024673 0.347799 0.607174 -0.031293 -0.028519 5 H -0.007327 -0.021694 0.350733 -0.031293 0.595387 -0.027892 6 H -0.001391 -0.013089 0.320647 -0.028519 -0.027892 0.610159 7 C -0.051428 0.334411 -0.102076 -0.007075 0.007024 0.003423 8 H 0.006417 -0.025783 -0.006903 0.005023 -0.000091 0.000302 9 H -0.001617 -0.014944 0.003789 0.000217 -0.000194 -0.000391 10 H -0.007881 -0.021112 0.007022 -0.000108 -0.000229 -0.000208 11 O -0.013291 0.248856 -0.062922 0.001200 0.004232 0.003460 12 N 0.015366 -0.013001 0.002170 -0.000109 0.000019 -0.002309 13 N -0.014017 -0.001591 0.000422 -0.000000 0.000093 0.000069 14 N -0.001055 0.000271 -0.001187 0.000066 0.000246 0.004442 15 H 0.357460 -0.026782 -0.010374 -0.000013 0.005569 0.000479 16 H 0.362552 -0.024032 0.005963 -0.000171 -0.000082 -0.000105 7 8 9 10 11 12 1 C -0.051428 0.006417 -0.001617 -0.007881 -0.013291 0.015366 2 C 0.334411 -0.025783 -0.014944 -0.021112 0.248856 -0.013001 3 C -0.102076 -0.006903 0.003789 0.007022 -0.062922 0.002170 4 H -0.007075 0.005023 0.000217 -0.000108 0.001200 -0.000109 5 H 0.007024 -0.000091 -0.000194 -0.000229 0.004232 0.000019 6 H 0.003423 0.000302 -0.000391 -0.000208 0.003460 -0.002309 7 C 5.315574 0.353827 0.323811 0.350692 -0.060577 0.003032 8 H 0.353827 0.603021 -0.030390 -0.031634 0.001181 -0.000032 9 H 0.323811 -0.030390 0.613209 -0.027329 0.003618 0.002310 10 H 0.350692 -0.031634 -0.027329 0.595851 0.004178 0.000139 11 O -0.060577 0.001181 0.003618 0.004178 8.581260 0.002924 12 N 0.003032 -0.000032 0.002310 0.000139 0.002924 7.281953 13 N -0.000059 -0.000002 0.000226 0.000003 0.000026 0.423966 14 N 0.000000 0.000000 -0.000074 -0.000000 -0.000009 -0.131563 15 H 0.006060 -0.000173 -0.000085 -0.000094 -0.000832 -0.019860 16 H -0.010580 -0.000048 0.000430 0.005430 -0.000909 -0.018104 13 14 15 16 1 C -0.014017 -0.001055 0.357460 0.362552 2 C -0.001591 0.000271 -0.026782 -0.024032 3 C 0.000422 -0.001187 -0.010374 0.005963 4 H -0.000000 0.000066 -0.000013 -0.000171 5 H 0.000093 0.000246 0.005569 -0.000082 6 H 0.000069 0.004442 0.000479 -0.000105 7 C -0.000059 0.000000 0.006060 -0.010580 8 H -0.000002 0.000000 -0.000173 -0.000048 9 H 0.000226 -0.000074 -0.000085 0.000430 10 H 0.000003 -0.000000 -0.000094 0.005430 11 O 0.000026 -0.000009 -0.000832 -0.000909 12 N 0.423966 -0.131563 -0.019860 -0.018104 13 N 5.657081 0.570007 -0.002188 0.001095 14 N 0.570007 7.054058 0.001630 -0.000005 15 H -0.002188 0.001630 0.558646 -0.035391 16 H 0.001095 -0.000005 -0.035391 0.549053 Mulliken charges: 1 1 C -0.165903 2 C 0.404034 3 C -0.470208 4 H 0.124137 5 H 0.125500 6 H 0.130923 7 C -0.466061 8 H 0.125285 9 H 0.127412 10 H 0.125282 11 O -0.712394 12 N -0.546902 13 N 0.364869 14 N -0.496826 15 H 0.165949 16 H 0.164904 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164950 2 C 0.404034 3 C -0.089648 7 C -0.088082 11 O -0.712394 12 N -0.546902 13 N 0.364869 14 N -0.496826 APT charges: 1 1 C 1.163526 2 C 0.549404 3 C 0.068203 4 H -0.051976 5 H -0.053436 6 H -0.033385 7 C 0.087503 8 H -0.059128 9 H -0.045302 10 H -0.054017 11 O -1.310342 12 N -1.363017 13 N 1.179876 14 N -0.990429 15 H -0.053819 16 H -0.033660 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.076047 2 C 0.549404 3 C -0.070594 7 C -0.070944 11 O -1.310342 12 N -1.363017 13 N 1.179876 14 N -0.990429 Electronic spatial extent (au): = 1117.6436 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8378 Y= 0.3275 Z= -1.6584 Tot= 2.4970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9391 YY= -55.0647 ZZ= -53.1910 XY= -4.1977 XZ= 6.8708 YZ= -0.9022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5408 YY= 8.3335 ZZ= 10.2072 XY= -4.1977 XZ= 6.8708 YZ= -0.9022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9839 YYY= -3.5821 ZZZ= 2.7549 XYY= -13.4525 XXY= -9.9692 XXZ= -14.0686 XZZ= 8.6915 YZZ= 0.9124 YYZ= 2.3713 XYZ= -3.0932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.4735 YYYY= -314.9953 ZZZZ= -233.4136 XXXY= -67.2433 XXXZ= 19.6661 YYYX= 4.8923 YYYZ= -3.7404 ZZZX= -1.0453 ZZZY= -1.9363 XXYY= -235.6172 XXZZ= -214.0898 YYZZ= -90.5223 XXYZ= -0.7594 YYXZ= 1.0320 ZZXY= -2.2417 N-N= 3.607566912098D+02 E-N=-1.657963442845D+03 KE= 3.931061609800D+02 Exact polarizability: 139.624 19.019 90.768 -4.945 0.832 68.616 Approx polarizability: 200.388 45.036 132.334 -18.227 4.429 80.678 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -468.9894 -7.1534 -0.0009 -0.0006 -0.0004 4.9589 Low frequencies --- 24.5946 40.4492 94.4898 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 206.5555117 19.4030700 51.9226220 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 -- -468.9873 37.0121 94.2727 Red. masses -- 11.9185 6.2240 6.1795 Frc consts -- 1.5445 0.0050 0.0324 IR Inten -- 1288.7578 3.2541 3.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.73 -0.06 -0.36 0.06 0.07 -0.07 -0.03 0.11 0.06 2 6 -0.02 -0.12 0.16 -0.05 -0.00 -0.03 -0.11 0.02 0.02 3 6 0.02 -0.05 0.02 -0.09 0.02 -0.18 -0.28 0.07 0.11 4 1 -0.02 -0.09 0.02 -0.13 -0.02 -0.14 -0.32 -0.02 0.01 5 1 0.03 0.02 0.00 0.01 0.10 -0.23 -0.44 0.08 0.15 6 1 -0.01 -0.03 -0.02 -0.17 -0.01 -0.28 -0.22 0.16 0.21 7 6 0.03 -0.02 0.04 -0.22 -0.11 0.05 0.05 0.01 -0.03 8 1 0.03 -0.00 0.09 -0.27 -0.16 0.11 -0.02 -0.10 -0.07 9 1 0.02 0.01 0.02 -0.31 -0.13 -0.06 0.08 0.15 0.04 10 1 0.01 -0.02 -0.02 -0.18 -0.13 0.15 0.20 -0.03 -0.09 11 8 -0.21 0.15 -0.06 0.08 0.02 0.11 -0.14 -0.11 -0.06 12 7 -0.31 0.10 0.14 -0.04 0.13 -0.28 -0.02 0.09 0.10 13 7 -0.11 0.05 0.06 0.08 0.00 0.04 0.16 -0.02 -0.02 14 7 -0.01 -0.08 -0.03 0.19 -0.12 0.35 0.38 -0.16 -0.18 15 1 0.07 -0.10 -0.03 0.15 0.15 -0.14 -0.09 0.15 0.07 16 1 0.14 0.00 0.05 0.09 0.05 0.01 0.05 0.09 0.07 4 5 6 A A A Frequencies -- 156.0219 185.5109 223.4859 Red. masses -- 3.9906 3.8391 1.0405 Frc consts -- 0.0572 0.0778 0.0306 IR Inten -- 2.7211 7.5015 0.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.16 -0.15 -0.11 0.06 0.01 0.01 0.01 2 6 0.06 0.01 0.05 -0.03 -0.07 0.02 0.00 -0.00 -0.00 3 6 -0.04 0.04 0.05 0.23 -0.15 0.01 0.04 -0.01 -0.01 4 1 -0.04 -0.03 -0.11 0.41 0.04 -0.12 0.17 0.03 -0.36 5 1 -0.21 0.10 0.09 0.16 -0.18 0.04 -0.29 0.07 0.08 6 1 0.06 0.06 0.16 0.36 -0.36 0.10 0.29 -0.14 0.24 7 6 0.30 -0.10 0.00 -0.02 -0.06 0.02 -0.03 0.01 0.01 8 1 0.31 -0.17 -0.20 0.12 0.10 -0.08 -0.30 -0.27 0.23 9 1 0.43 -0.09 0.15 0.06 -0.27 0.05 -0.20 0.41 -0.09 10 1 0.38 -0.12 0.01 -0.23 0.00 0.07 0.35 -0.10 -0.11 11 8 -0.01 0.01 0.00 -0.12 0.03 -0.02 -0.00 -0.01 -0.01 12 7 -0.16 0.05 -0.23 -0.10 0.21 -0.03 -0.00 -0.00 -0.00 13 7 -0.11 -0.01 -0.09 -0.00 0.13 -0.01 -0.00 -0.00 -0.00 14 7 -0.07 -0.06 0.06 0.16 0.02 -0.04 -0.01 0.00 0.00 15 1 0.10 0.14 0.10 -0.17 -0.16 0.08 0.01 0.02 0.00 16 1 0.01 0.06 0.24 -0.08 -0.11 -0.03 0.00 0.01 0.03 7 8 9 A A A Frequencies -- 260.6704 316.3770 366.4179 Red. masses -- 1.1441 5.3449 2.1549 Frc consts -- 0.0458 0.3152 0.1705 IR Inten -- 3.7527 13.2388 7.6413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.00 -0.00 0.04 0.09 0.17 0.13 2 6 0.02 -0.01 -0.01 0.09 -0.02 -0.04 -0.01 -0.04 -0.05 3 6 0.03 -0.01 -0.01 -0.02 0.02 -0.16 0.07 -0.07 0.05 4 1 -0.09 -0.02 0.42 -0.01 -0.06 -0.42 0.12 0.05 0.17 5 1 0.44 -0.11 -0.12 -0.16 0.23 -0.16 0.15 -0.22 0.06 6 1 -0.26 0.10 -0.32 0.06 -0.07 -0.10 0.06 -0.08 0.04 7 6 0.02 -0.01 -0.01 0.01 0.16 -0.06 -0.09 0.03 -0.05 8 1 -0.20 -0.25 0.15 0.17 0.42 -0.02 -0.03 0.16 0.05 9 1 -0.10 0.34 -0.07 0.06 0.07 -0.03 -0.14 -0.05 -0.12 10 1 0.35 -0.10 -0.12 -0.25 0.24 -0.19 -0.24 0.08 -0.04 11 8 0.01 0.00 -0.01 0.26 -0.23 0.08 -0.03 -0.08 -0.09 12 7 -0.05 0.04 0.02 -0.24 0.11 0.14 -0.01 -0.01 -0.01 13 7 -0.03 0.01 0.01 -0.14 0.03 0.07 0.01 -0.02 -0.02 14 7 0.02 -0.01 -0.01 0.03 -0.08 -0.05 -0.03 -0.00 0.02 15 1 -0.03 -0.01 0.03 -0.02 0.03 0.03 0.15 0.55 -0.00 16 1 -0.02 -0.01 0.02 0.03 -0.00 0.01 0.18 0.11 0.52 10 11 12 A A A Frequencies -- 374.9331 447.3407 462.3117 Red. masses -- 2.5531 3.2737 2.5485 Frc consts -- 0.2115 0.3860 0.3209 IR Inten -- 15.7826 18.5606 19.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.07 -0.02 -0.00 -0.04 0.01 -0.14 0.15 2 6 -0.08 -0.07 0.11 -0.08 -0.10 -0.09 0.18 -0.09 -0.02 3 6 -0.02 -0.07 -0.16 -0.06 -0.16 0.07 -0.09 -0.04 -0.00 4 1 -0.02 -0.09 -0.22 -0.05 -0.13 0.12 -0.32 -0.37 -0.06 5 1 0.14 0.19 -0.27 -0.21 -0.39 0.16 -0.29 0.06 0.04 6 1 -0.12 -0.29 -0.34 0.02 -0.00 0.22 -0.12 0.28 0.07 7 6 0.06 0.17 0.01 0.00 0.00 -0.20 -0.04 0.05 0.02 8 1 0.12 0.26 0.04 0.05 0.02 -0.30 -0.02 0.23 0.37 9 1 0.18 0.37 0.18 0.15 0.17 -0.00 -0.23 0.03 -0.19 10 1 0.06 0.18 -0.34 0.09 -0.01 -0.48 -0.25 0.11 -0.02 11 8 -0.13 -0.02 0.07 0.10 0.18 0.18 0.01 0.13 -0.11 12 7 0.08 -0.04 -0.05 0.00 0.01 0.02 0.00 0.01 -0.03 13 7 0.05 -0.01 -0.03 -0.00 0.01 0.02 -0.01 0.02 -0.01 14 7 -0.01 0.03 0.02 0.02 0.01 -0.01 0.02 0.00 0.00 15 1 0.05 0.02 0.05 0.08 0.22 -0.16 -0.01 -0.13 0.15 16 1 0.04 -0.05 0.15 -0.02 -0.04 0.23 -0.02 -0.14 0.17 13 14 15 A A A Frequencies -- 641.2545 668.4186 744.1630 Red. masses -- 13.9734 11.2913 3.5706 Frc consts -- 3.3854 2.9723 1.1650 IR Inten -- 19.5000 9.1631 17.5509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.08 -0.15 0.14 2 6 0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.03 -0.04 0.06 3 6 -0.00 -0.01 -0.00 -0.01 -0.04 -0.00 0.08 0.27 0.03 4 1 -0.02 -0.02 0.01 -0.03 -0.06 0.01 0.09 0.29 0.01 5 1 -0.01 -0.01 0.00 -0.03 -0.05 0.01 0.10 0.35 0.01 6 1 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.07 0.28 0.02 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.09 -0.08 -0.26 8 1 0.01 0.01 0.02 0.00 0.02 0.02 -0.08 -0.06 -0.28 9 1 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 -0.10 -0.06 -0.27 10 1 -0.01 0.01 0.01 -0.02 0.00 -0.04 -0.12 -0.07 -0.36 11 8 0.00 0.00 -0.01 0.03 0.02 0.01 -0.05 -0.04 0.08 12 7 -0.17 0.17 -0.33 -0.29 0.19 0.24 0.01 -0.00 -0.02 13 7 0.34 -0.34 0.66 0.50 -0.30 -0.42 0.02 0.00 -0.01 14 7 -0.17 0.17 -0.33 -0.20 0.16 0.19 0.00 0.01 0.00 15 1 0.01 -0.01 -0.00 -0.26 -0.20 0.16 0.00 -0.20 0.20 16 1 -0.00 0.00 0.00 -0.00 0.01 -0.25 0.03 -0.15 0.19 16 17 18 A A A Frequencies -- 849.7274 920.5134 940.3126 Red. masses -- 1.5184 1.3762 2.3105 Frc consts -- 0.6459 0.6871 1.2037 IR Inten -- 1.8960 1.4579 48.8859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.08 -0.02 -0.02 -0.03 0.07 -0.11 0.08 2 6 -0.02 -0.05 -0.04 0.04 0.06 0.05 -0.12 0.05 0.03 3 6 0.05 0.08 -0.01 -0.00 -0.07 0.08 -0.09 -0.01 0.03 4 1 -0.05 -0.03 0.01 -0.09 -0.28 -0.19 0.16 0.29 -0.02 5 1 -0.05 0.09 0.02 0.08 0.41 -0.06 0.12 -0.05 -0.03 6 1 0.03 0.28 0.03 -0.14 -0.28 -0.16 -0.03 -0.43 -0.04 7 6 0.00 0.01 0.09 0.02 0.06 -0.09 -0.08 0.05 0.03 8 1 0.03 -0.01 -0.03 -0.14 -0.19 -0.16 -0.07 -0.15 -0.42 9 1 0.12 0.05 0.23 -0.14 -0.22 -0.33 0.20 -0.00 0.32 10 1 0.08 -0.01 0.04 0.09 0.01 0.39 0.19 -0.03 0.13 11 8 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.14 0.05 -0.14 12 7 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 13 7 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 14 7 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.27 0.41 -0.38 0.21 0.10 -0.17 -0.14 -0.11 0.18 16 1 -0.15 -0.18 0.58 -0.15 -0.01 0.18 -0.15 -0.10 0.28 19 20 21 A A A Frequencies -- 1000.8135 1042.8339 1071.0908 Red. masses -- 1.2129 1.5709 1.2086 Frc consts -- 0.7158 1.0065 0.8169 IR Inten -- 0.9916 34.5632 3.3815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.04 -0.06 0.04 0.02 0.04 0.05 2 6 -0.00 0.00 0.00 0.01 0.04 -0.06 0.02 0.05 0.03 3 6 -0.09 0.03 -0.00 -0.02 -0.01 -0.12 0.03 -0.04 -0.04 4 1 0.20 0.41 0.03 0.04 0.18 0.18 -0.09 -0.16 0.06 5 1 0.13 -0.17 -0.03 -0.14 -0.53 0.04 -0.11 -0.14 0.03 6 1 0.03 -0.32 0.02 0.13 0.23 0.14 0.03 0.20 0.04 7 6 0.08 -0.04 -0.01 0.04 0.11 -0.01 -0.07 -0.01 -0.01 8 1 0.07 0.14 0.40 -0.13 -0.18 -0.12 -0.00 -0.02 -0.23 9 1 -0.17 0.02 -0.26 -0.08 -0.19 -0.21 0.10 0.04 0.18 10 1 -0.18 0.04 -0.08 0.15 0.06 0.54 0.05 -0.04 -0.14 11 8 0.01 0.01 0.00 -0.05 -0.03 0.07 -0.01 -0.02 -0.02 12 7 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 13 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.35 -0.09 -0.15 -0.07 -0.07 0.10 0.58 -0.35 -0.09 16 1 -0.36 0.04 0.13 -0.02 -0.06 0.12 -0.49 0.18 -0.09 22 23 24 A A A Frequencies -- 1092.1567 1213.9394 1254.6071 Red. masses -- 1.1137 2.8665 2.6041 Frc consts -- 0.7827 2.4888 2.4150 IR Inten -- 41.0859 88.1316 30.7434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.02 0.01 -0.02 -0.03 -0.07 -0.06 2 6 0.01 -0.01 -0.01 0.30 -0.03 -0.14 0.12 0.25 0.21 3 6 -0.03 0.01 0.00 -0.11 0.02 0.05 -0.03 -0.04 -0.08 4 1 0.06 0.13 0.00 0.18 0.31 -0.13 -0.09 -0.06 0.15 5 1 0.05 -0.04 -0.01 0.27 0.01 -0.07 -0.13 -0.41 0.04 6 1 0.01 -0.11 0.01 -0.01 -0.39 -0.00 0.09 -0.09 0.07 7 6 -0.02 0.02 0.00 -0.11 0.01 0.04 -0.03 -0.08 -0.02 8 1 -0.02 -0.04 -0.09 0.03 0.01 -0.36 0.10 0.08 -0.14 9 1 0.04 -0.02 0.05 0.19 0.02 0.34 -0.09 0.10 -0.07 10 1 0.05 -0.00 0.06 0.23 -0.08 -0.15 -0.10 -0.04 -0.43 11 8 -0.02 0.03 -0.01 -0.11 -0.01 0.08 -0.01 -0.02 -0.02 12 7 -0.01 0.02 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 13 7 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 15 1 0.56 0.01 -0.24 -0.20 0.09 0.04 -0.20 0.36 -0.10 16 1 0.66 -0.14 -0.32 -0.21 0.06 0.03 0.29 -0.18 0.25 25 26 27 A A A Frequencies -- 1342.1877 1368.5899 1408.1779 Red. masses -- 2.7057 11.5790 1.3264 Frc consts -- 2.8718 12.7781 1.5497 IR Inten -- 41.2193 29.7211 14.1756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.04 0.01 0.01 -0.03 -0.01 -0.00 -0.01 2 6 0.07 -0.24 0.24 0.02 -0.04 0.04 0.02 0.03 0.04 3 6 -0.04 0.03 -0.07 -0.01 0.00 -0.01 -0.03 -0.09 -0.02 4 1 0.08 0.26 0.19 0.01 0.05 0.03 0.18 0.24 0.09 5 1 0.07 -0.04 -0.06 0.03 0.00 -0.02 0.05 0.27 -0.11 6 1 0.18 0.12 0.22 0.04 0.03 0.05 0.02 0.31 0.15 7 6 -0.01 0.07 -0.03 -0.00 0.01 -0.00 -0.04 -0.04 -0.12 8 1 -0.15 -0.21 -0.21 -0.03 -0.03 -0.03 -0.01 0.22 0.41 9 1 -0.02 -0.27 -0.11 -0.00 -0.05 -0.02 0.32 0.17 0.34 10 1 0.09 0.02 0.01 0.02 0.00 0.00 0.07 -0.08 0.42 11 8 0.04 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 7 -0.01 -0.03 -0.00 0.40 0.55 0.07 -0.00 -0.00 0.00 13 7 0.01 0.01 0.00 -0.04 -0.07 -0.02 0.00 0.00 0.00 14 7 0.01 0.02 0.00 -0.35 -0.46 -0.06 0.00 0.00 0.00 15 1 -0.12 0.42 -0.14 -0.12 -0.00 0.03 -0.02 0.02 -0.01 16 1 -0.24 0.17 -0.36 -0.36 0.07 0.15 0.03 -0.02 0.04 28 29 30 A A A Frequencies -- 1418.6910 1466.5699 1499.4426 Red. masses -- 1.3183 1.2565 1.0509 Frc consts -- 1.5633 1.5923 1.3921 IR Inten -- 11.2688 8.4740 0.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.06 -0.09 0.08 0.00 -0.00 0.00 2 6 -0.01 0.05 -0.03 -0.02 0.04 -0.04 -0.01 -0.01 -0.01 3 6 -0.03 -0.12 0.00 0.02 0.01 0.01 -0.04 0.02 -0.02 4 1 0.30 0.34 0.02 -0.01 -0.04 -0.01 -0.22 -0.21 0.07 5 1 0.06 0.43 -0.14 -0.14 -0.05 0.07 0.39 0.08 -0.16 6 1 -0.07 0.47 0.13 -0.09 -0.07 -0.14 0.34 -0.07 0.39 7 6 0.03 0.00 0.08 0.01 -0.02 -0.01 0.02 -0.03 0.00 8 1 0.07 -0.10 -0.29 0.00 0.00 0.05 0.07 -0.06 -0.25 9 1 -0.25 -0.02 -0.23 0.04 0.15 0.06 -0.10 0.46 -0.02 10 1 -0.07 0.04 -0.29 -0.11 0.01 0.10 -0.30 0.06 0.23 11 8 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 12 7 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 13 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.01 0.08 -0.01 -0.03 0.65 -0.11 0.00 -0.00 0.00 16 1 -0.02 -0.00 -0.06 -0.32 0.09 -0.57 -0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1506.2641 1514.4358 1524.0789 Red. masses -- 1.0513 1.0923 1.0655 Frc consts -- 1.4054 1.4761 1.4582 IR Inten -- 0.0721 1.1604 4.9065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.02 2 6 -0.01 -0.02 -0.01 0.01 -0.04 0.04 -0.04 0.02 0.00 3 6 0.02 0.00 -0.03 0.01 0.01 0.03 -0.03 0.01 0.02 4 1 -0.09 0.04 0.45 0.19 0.10 -0.38 -0.07 -0.19 -0.36 5 1 -0.28 0.25 0.02 -0.04 -0.29 0.10 0.46 -0.18 -0.10 6 1 0.11 -0.24 0.01 -0.29 0.20 -0.26 0.10 0.19 0.21 7 6 -0.03 -0.02 0.02 -0.01 -0.04 -0.00 -0.03 0.00 0.01 8 1 0.33 0.41 -0.13 0.24 0.18 -0.29 0.16 0.31 0.12 9 1 -0.22 0.06 -0.18 -0.19 0.43 -0.11 -0.08 -0.27 -0.12 10 1 0.40 -0.14 0.13 -0.01 -0.04 0.32 0.45 -0.13 -0.08 11 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 12 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 -0.00 -0.01 -0.05 -0.00 0.00 0.11 -0.02 16 1 -0.02 0.01 -0.02 0.02 0.01 0.04 -0.05 0.01 -0.10 34 35 36 A A A Frequencies -- 2129.6446 3027.7320 3034.6060 Red. masses -- 13.8093 1.0346 1.0353 Frc consts -- 36.9008 5.5881 5.6174 IR Inten -- 1676.1423 46.2734 43.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 0.04 -0.00 4 1 -0.02 -0.01 0.00 0.37 -0.27 0.10 0.37 -0.27 0.10 5 1 0.01 0.01 0.00 -0.11 -0.06 -0.33 -0.10 -0.06 -0.33 6 1 0.02 -0.02 0.01 -0.30 -0.08 0.25 -0.29 -0.07 0.25 7 6 0.00 -0.00 0.00 0.01 0.00 0.03 -0.01 -0.00 -0.03 8 1 -0.00 0.01 0.00 -0.35 0.25 -0.11 0.36 -0.26 0.11 9 1 0.00 0.01 0.00 0.30 0.06 -0.26 -0.30 -0.06 0.26 10 1 -0.00 -0.00 -0.01 -0.10 -0.35 -0.00 0.10 0.36 0.01 11 8 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 7 -0.18 -0.25 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 7 0.49 0.64 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.29 -0.38 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.09 -0.01 -0.05 -0.00 -0.00 0.00 0.00 0.01 0.01 16 1 0.04 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 3093.1729 3098.7421 3105.4728 Red. masses -- 1.1018 1.1008 1.1029 Frc consts -- 6.2111 6.2276 6.2670 IR Inten -- 5.5653 106.5067 50.5660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.06 -0.01 0.00 -0.06 0.01 -0.01 -0.00 0.00 -0.04 4 1 -0.38 0.29 -0.11 0.41 -0.32 0.11 0.08 -0.06 0.01 5 1 -0.04 -0.04 -0.18 0.08 0.06 0.27 0.10 0.07 0.31 6 1 -0.31 -0.09 0.28 0.29 0.08 -0.26 -0.13 -0.03 0.10 7 6 -0.06 0.03 0.01 -0.05 0.04 0.01 -0.04 -0.07 0.03 8 1 0.43 -0.31 0.14 0.41 -0.29 0.14 -0.11 0.06 -0.03 9 1 0.32 0.08 -0.30 0.25 0.06 -0.23 0.39 0.07 -0.35 10 1 -0.06 -0.16 -0.00 -0.09 -0.26 -0.01 0.20 0.71 0.03 11 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 40 41 42 A A A Frequencies -- 3109.5923 3196.9480 3308.5145 Red. masses -- 1.1023 1.0536 1.1218 Frc consts -- 6.2798 6.3444 7.2349 IR Inten -- 78.9760 15.1805 17.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.04 -0.05 -0.04 -0.08 -0.06 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 0.00 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 0.05 -0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 1 0.22 0.15 0.67 0.01 0.00 0.02 0.00 0.00 0.00 6 1 -0.43 -0.12 0.35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.19 -0.04 0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.07 -0.26 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.01 -0.01 0.31 0.21 0.68 0.25 0.16 0.55 16 1 0.00 0.01 0.00 -0.14 -0.60 -0.10 0.17 0.75 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 114.06674 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 517.550268 1488.674722 1577.313295 X 0.999576 -0.006265 0.028444 Y 0.006120 0.999968 0.005180 Z -0.028476 -0.005003 0.999582 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16735 0.05818 0.05491 Rotational constants (GHZ): 3.48708 1.21231 1.14419 1 imaginary frequencies ignored. Zero-point vibrational energy 326084.4 (Joules/Mol) 77.93603 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.25 135.64 224.48 266.91 321.55 (Kelvin) 375.05 455.20 527.19 539.45 643.62 665.16 922.62 961.71 1070.68 1222.57 1324.41 1352.90 1439.95 1500.41 1541.06 1571.37 1746.59 1805.10 1931.11 1969.10 2026.05 2041.18 2110.07 2157.36 2167.18 2178.94 2192.81 3064.08 4356.23 4366.12 4450.39 4458.40 4468.08 4474.01 4599.70 4760.21 Zero-point correction= 0.124199 (Hartree/Particle) Thermal correction to Energy= 0.133180 Thermal correction to Enthalpy= 0.134125 Thermal correction to Gibbs Free Energy= 0.089888 Sum of electronic and zero-point Energies= -396.588805 Sum of electronic and thermal Energies= -396.579823 Sum of electronic and thermal Enthalpies= -396.578879 Sum of electronic and thermal Free Energies= -396.623116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.572 31.184 93.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 28.587 Vibrational 81.795 25.223 24.407 Vibration 1 0.594 1.982 5.413 Vibration 2 0.603 1.953 3.569 Vibration 3 0.620 1.896 2.597 Vibration 4 0.632 1.860 2.272 Vibration 5 0.649 1.805 1.931 Vibration 6 0.669 1.745 1.657 Vibration 7 0.703 1.642 1.329 Vibration 8 0.739 1.541 1.095 Vibration 9 0.746 1.523 1.060 Vibration 10 0.806 1.367 0.804 Vibration 11 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.451450D-41 -41.345391 -95.201280 Total V=0 0.605511D+16 15.782122 36.339678 Vib (Bot) 0.238911D-54 -54.621764 -125.771259 Vib (Bot) 1 0.559139D+01 0.747520 1.721229 Vib (Bot) 2 0.217930D+01 0.338317 0.779003 Vib (Bot) 3 0.129732D+01 0.113046 0.260298 Vib (Bot) 4 0.108060D+01 0.033666 0.077518 Vib (Bot) 5 0.883781D+00 -0.053655 -0.123546 Vib (Bot) 6 0.744877D+00 -0.127915 -0.294536 Vib (Bot) 7 0.595453D+00 -0.225153 -0.518433 Vib (Bot) 8 0.498072D+00 -0.302708 -0.697011 Vib (Bot) 9 0.483935D+00 -0.315213 -0.725805 Vib (Bot) 10 0.384174D+00 -0.415472 -0.956660 Vib (Bot) 11 0.367203D+00 -0.435094 -1.001841 Vib (V=0) 0.320441D+03 2.505749 5.769699 Vib (V=0) 1 0.611371D+01 0.786305 1.810533 Vib (V=0) 2 0.273592D+01 0.437103 1.006468 Vib (V=0) 3 0.189033D+01 0.276539 0.636754 Vib (V=0) 4 0.169067D+01 0.228059 0.525126 Vib (V=0) 5 0.151542D+01 0.180532 0.415690 Vib (V=0) 6 0.139713D+01 0.145237 0.334420 Vib (V=0) 7 0.127754D+01 0.106374 0.244934 Vib (V=0) 8 0.120574D+01 0.081255 0.187097 Vib (V=0) 9 0.119584D+01 0.077673 0.178849 Vib (V=0) 10 0.113055D+01 0.053289 0.122702 Vib (V=0) 11 0.112035D+01 0.049355 0.113644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478842D+08 7.680192 17.684297 Rotational 0.394622D+06 5.596181 12.885682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000194 0.000002040 0.000015733 2 6 -0.000017935 -0.000034989 0.000016491 3 6 0.000005752 0.000007951 -0.000013614 4 1 0.000012868 0.000013485 0.000000706 5 1 0.000004333 0.000001606 0.000000001 6 1 0.000005524 0.000009205 -0.000011605 7 6 -0.000000129 0.000013354 0.000006557 8 1 0.000013533 0.000012633 0.000004963 9 1 0.000005860 0.000001904 -0.000007087 10 1 0.000006998 0.000005383 0.000010757 11 8 0.000023045 0.000025252 0.000016219 12 7 -0.000041796 -0.000014973 -0.000021928 13 7 0.000005674 -0.000017449 -0.000008518 14 7 -0.000020113 -0.000009160 -0.000027903 15 1 -0.000001488 -0.000007033 0.000008904 16 1 -0.000001932 -0.000009209 0.000010324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041796 RMS 0.000014235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039872 RMS 0.000007468 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02915 0.00165 0.00241 0.00317 0.01129 Eigenvalues --- 0.03069 0.03768 0.04358 0.04511 0.04570 Eigenvalues --- 0.04635 0.04726 0.06404 0.08071 0.08181 Eigenvalues --- 0.09256 0.10330 0.11390 0.12221 0.12480 Eigenvalues --- 0.12710 0.13540 0.14246 0.14776 0.16756 Eigenvalues --- 0.17801 0.18389 0.18513 0.26339 0.27451 Eigenvalues --- 0.32750 0.33275 0.33417 0.33464 0.33706 Eigenvalues --- 0.34233 0.34386 0.37043 0.37601 0.41250 Eigenvalues --- 0.77036 1.03451 Eigenvectors required to have negative eigenvalues: R2 A9 D8 D4 D9 1 -0.69572 0.25924 -0.22009 0.21679 -0.15431 D6 D14 D24 D23 D15 1 0.15151 -0.14609 0.14220 0.13500 -0.13401 Angle between quadratic step and forces= 61.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80369 0.00001 0.00000 0.00006 0.00006 2.80375 R2 3.78463 0.00000 0.00000 0.00011 0.00011 3.78474 R3 2.04655 0.00000 0.00000 0.00001 0.00001 2.04656 R4 2.04284 -0.00000 0.00000 -0.00002 -0.00002 2.04282 R5 2.90422 -0.00000 0.00000 0.00001 0.00001 2.90422 R6 2.90237 0.00001 0.00000 0.00003 0.00003 2.90240 R7 2.61224 -0.00003 0.00000 -0.00012 -0.00012 2.61211 R8 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R9 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R10 2.07308 0.00000 0.00000 0.00001 0.00001 2.07308 R11 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 R12 2.07334 -0.00000 0.00000 -0.00000 -0.00000 2.07334 R13 2.07161 -0.00000 0.00000 -0.00001 -0.00001 2.07160 R14 2.27169 0.00002 0.00000 0.00003 0.00003 2.27171 R15 2.21302 -0.00000 0.00000 -0.00001 -0.00001 2.21301 A1 2.02580 0.00004 0.00000 0.00035 0.00035 2.02615 A2 2.03590 -0.00001 0.00000 -0.00007 -0.00007 2.03582 A3 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A4 1.65380 -0.00001 0.00000 -0.00011 -0.00011 1.65369 A5 1.59001 -0.00002 0.00000 -0.00020 -0.00020 1.58980 A6 2.03545 0.00000 0.00000 0.00002 0.00002 2.03547 A7 2.01139 -0.00000 0.00000 -0.00008 -0.00008 2.01131 A8 2.00463 0.00000 0.00000 0.00004 0.00004 2.00467 A9 1.49052 -0.00000 0.00000 0.00001 0.00001 1.49053 A10 1.93980 -0.00000 0.00000 -0.00002 -0.00002 1.93978 A11 1.98515 -0.00000 0.00000 -0.00005 -0.00005 1.98510 A12 1.99570 0.00000 0.00000 0.00011 0.00011 1.99581 A13 1.90760 -0.00000 0.00000 -0.00001 -0.00001 1.90758 A14 1.92043 -0.00000 0.00000 -0.00003 -0.00003 1.92040 A15 1.96909 0.00000 0.00000 0.00003 0.00003 1.96912 A16 1.88120 -0.00000 0.00000 -0.00003 -0.00003 1.88117 A17 1.89129 0.00000 0.00000 -0.00000 -0.00000 1.89129 A18 1.89200 0.00000 0.00000 0.00004 0.00004 1.89205 A19 1.91402 -0.00000 0.00000 -0.00001 -0.00001 1.91402 A20 1.96016 -0.00001 0.00000 -0.00007 -0.00007 1.96009 A21 1.92185 0.00000 0.00000 0.00006 0.00006 1.92191 A22 1.88936 0.00000 0.00000 0.00001 0.00001 1.88937 A23 1.88236 -0.00000 0.00000 0.00002 0.00002 1.88238 A24 1.89415 -0.00000 0.00000 -0.00001 -0.00001 1.89414 A25 1.94404 -0.00000 0.00000 -0.00010 -0.00010 1.94394 A26 3.15264 0.00001 0.00000 0.00004 0.00004 3.15268 A27 3.14391 -0.00000 0.00000 -0.00002 -0.00002 3.14389 D1 -1.19608 -0.00001 0.00000 -0.00029 -0.00029 -1.19636 D2 1.09278 -0.00001 0.00000 -0.00037 -0.00037 1.09241 D3 3.09538 -0.00000 0.00000 -0.00023 -0.00023 3.09515 D4 0.73099 -0.00000 0.00000 -0.00023 -0.00023 0.73076 D5 3.01984 -0.00000 0.00000 -0.00031 -0.00031 3.01953 D6 -1.26074 0.00000 0.00000 -0.00017 -0.00017 -1.26091 D7 -3.03756 -0.00001 0.00000 -0.00027 -0.00027 -3.03783 D8 -0.74871 -0.00001 0.00000 -0.00035 -0.00035 -0.74906 D9 1.25389 -0.00000 0.00000 -0.00021 -0.00021 1.25369 D10 1.22826 0.00000 0.00000 0.00012 0.00012 1.22838 D11 -0.91505 0.00000 0.00000 0.00013 0.00013 -0.91491 D12 -2.95411 0.00000 0.00000 0.00014 0.00014 -2.95397 D13 -2.86699 0.00000 0.00000 -0.00010 -0.00010 -2.86709 D14 -0.80449 -0.00000 0.00000 -0.00016 -0.00016 -0.80465 D15 1.31083 0.00000 0.00000 -0.00011 -0.00011 1.31072 D16 1.09679 0.00000 0.00000 -0.00005 -0.00005 1.09674 D17 -3.12390 -0.00000 0.00000 -0.00011 -0.00011 -3.12401 D18 -1.00858 0.00000 0.00000 -0.00006 -0.00006 -1.00864 D19 -1.18544 -0.00000 0.00000 -0.00016 -0.00016 -1.18560 D20 0.87706 -0.00000 0.00000 -0.00021 -0.00021 0.87684 D21 2.99237 -0.00000 0.00000 -0.00016 -0.00016 2.99221 D22 2.87670 0.00000 0.00000 -0.00016 -0.00016 2.87654 D23 -1.30498 -0.00000 0.00000 -0.00020 -0.00020 -1.30518 D24 0.80803 -0.00000 0.00000 -0.00022 -0.00022 0.80781 D25 -1.08369 0.00000 0.00000 -0.00027 -0.00027 -1.08396 D26 1.01782 -0.00000 0.00000 -0.00031 -0.00031 1.01751 D27 3.13082 -0.00000 0.00000 -0.00033 -0.00033 3.13050 D28 1.19305 -0.00000 0.00000 -0.00025 -0.00025 1.19280 D29 -2.98863 -0.00000 0.00000 -0.00029 -0.00029 -2.98892 D30 -0.87562 -0.00000 0.00000 -0.00031 -0.00031 -0.87593 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.992707D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 -DE/DX = 0.0 ! ! R2 R(1,12) 2.0027 -DE/DX = 0.0 ! ! R3 R(1,15) 1.083 -DE/DX = 0.0 ! ! R4 R(1,16) 1.081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5359 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3823 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,5) 1.096 -DE/DX = 0.0 ! ! R10 R(3,6) 1.097 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0978 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0962 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2021 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1711 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.0696 -DE/DX = 0.0 ! ! A2 A(2,1,15) 116.6483 -DE/DX = 0.0 ! ! A3 A(2,1,16) 116.461 -DE/DX = 0.0 ! ! A4 A(12,1,15) 94.756 -DE/DX = 0.0 ! ! A5 A(12,1,16) 91.1007 -DE/DX = 0.0 ! ! A6 A(15,1,16) 116.6227 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2443 -DE/DX = 0.0 ! ! A8 A(1,2,7) 114.857 -DE/DX = 0.0 ! ! A9 A(1,2,11) 85.4006 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1424 -DE/DX = 0.0 ! ! A11 A(3,2,11) 113.7405 -DE/DX = 0.0 ! ! A12 A(7,2,11) 114.3449 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.2972 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.0324 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.8208 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7847 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.3631 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.4039 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6655 -DE/DX = 0.0 ! ! A20 A(2,7,9) 112.3087 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.1139 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.2525 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.8514 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.527 -DE/DX = 0.0 ! ! A25 A(1,12,13) 111.3853 -DE/DX = 0.0 ! ! A26 L(12,13,14,5,-1) 180.6331 -DE/DX = 0.0 ! ! A27 L(12,13,14,5,-2) 180.1327 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -68.5302 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 62.6114 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 177.3523 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 41.8826 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 173.0242 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -72.2349 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.0396 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) -42.8981 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) 71.8429 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 70.374 -DE/DX = 0.0 ! ! D11 D(15,1,12,13) -52.4283 -DE/DX = 0.0 ! ! D12 D(16,1,12,13) -169.2582 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -164.2664 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -46.0939 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 75.1048 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 62.8415 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) -178.986 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -57.7873 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -67.9209 -DE/DX = 0.0 ! ! D20 D(11,2,3,5) 50.2517 -DE/DX = 0.0 ! ! D21 D(11,2,3,6) 171.4504 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 164.8227 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -74.7699 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 46.2965 -DE/DX = 0.0 ! ! D25 D(3,2,7,8) -62.0909 -DE/DX = 0.0 ! ! D26 D(3,2,7,9) 58.3165 -DE/DX = 0.0 ! ! D27 D(3,2,7,10) 179.3829 -DE/DX = 0.0 ! ! D28 D(11,2,7,8) 68.3568 -DE/DX = 0.0 ! ! D29 D(11,2,7,9) -171.2358 -DE/DX = 0.0 ! ! D30 D(11,2,7,10) -50.1693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.982391D+00 0.249699D+01 0.832906D+01 x -0.426773D+00 -0.108475D+01 -0.361833D+01 y 0.291041D+00 0.739753D+00 0.246755D+01 z 0.835614D+00 0.212392D+01 0.708463D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.996696D+02 0.147695D+02 0.164333D+02 aniso 0.715571D+02 0.106037D+02 0.117982D+02 xx 0.122081D+03 0.180906D+02 0.201285D+02 yx 0.219369D+02 0.325072D+01 0.361691D+01 yy 0.830751D+02 0.123105D+02 0.136972D+02 zx -0.213979D+02 -0.317085D+01 -0.352804D+01 zy -0.190252D+02 -0.281924D+01 -0.313682D+01 zz 0.938524D+02 0.139075D+02 0.154742D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.32194094 -0.24560073 -0.02360975 6 1.16311606 -0.80842775 2.28691465 6 4.04122667 -0.91640861 1.91370347 1 4.91063734 -1.84661250 3.55191104 1 4.49718219 -2.03833103 0.23343801 1 4.89514198 0.96039565 1.69904564 6 0.46745040 0.79385355 4.60478108 1 1.26326983 -0.06982081 6.31485102 1 1.18369895 2.73443299 4.46377924 1 -1.59071614 0.86649538 4.82889329 8 0.00388214 -3.14802490 2.20790355 7 0.04703990 3.24955984 -1.42757619 7 2.10355199 3.56273125 -2.34039568 7 4.10063822 3.89127347 -3.23546419 1 0.26764440 -1.18292754 -1.74470859 1 -2.33087897 0.02549402 0.22908676 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.982391D+00 0.249699D+01 0.832906D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.982391D+00 0.249699D+01 0.832906D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.996696D+02 0.147695D+02 0.164333D+02 aniso 0.715571D+02 0.106037D+02 0.117982D+02 xx 0.101460D+03 0.150348D+02 0.167285D+02 yx 0.174860D+02 0.259115D+01 0.288305D+01 yy 0.987360D+02 0.146312D+02 0.162794D+02 zx -0.219417D+02 -0.325143D+01 -0.361770D+01 zy -0.302853D+02 -0.448782D+01 -0.499338D+01 zz 0.988126D+02 0.146425D+02 0.162920D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H8N3O1(1-)\BESSELMAN\11-Au g-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C4H8ON3(-1) primary attachment of azide to 2,2-dimethyloxira ne reverse in methanol\\-1,1\C,-0.1566011948,-0.1393518372,-0.04613343 38\C,-0.0027567627,-0.0061800257,1.4234974674\C,1.446777612,-0.0131997 191,1.9340776947\H,1.4490961107,-0.1932734583,3.0171551409\H,2.0084345 56,-0.8253783067,1.4584717231\H,1.9709856839,0.930632505,1.7395284664\ C,-0.8072245164,1.1392745448,2.0556831555\H,-0.8539492196,1.001294764, 3.143759189\H,-0.3630227805,2.1217353833,1.8526415422\H,-1.8341365104, 1.1352815753,1.67202582\O,-0.6215770278,-1.2405725208,1.4882269322\N,0 .4701255977,1.4159626178,-1.1412021422\N,1.6687747918,1.5064045203,-1. 1284072258\N,2.8356690885,1.6051904084,-1.1236932891\H,0.4847387774,-0 .8599632392,-0.5383389968\H,-1.1593868679,-0.0370157635,-0.4367196754\ \Version=ES64L-G16RevC.01\State=1-A\HF=-396.7130035\RMSD=2.671e-09\RMS F=1.424e-05\ZeroPoint=0.124199\Thermal=0.1331804\ETot=-396.5798231\HTo t=-396.5788789\GTot=-396.6231159\Dipole=-0.426773,0.2910414,0.8356142\ DipoleDeriv=0.8515908,0.6147714,-0.7091842,1.2330365,1.4260173,-1.4235 363,-0.8425992,-0.890254,1.2129703,0.4836719,-0.1395355,0.3063997,-0.2 985153,0.4023667,0.6054116,-0.2976773,-0.1535331,0.7621727,-0.1251967, -0.0121095,-0.0792932,0.0888315,0.1948746,-0.0835448,-0.0917841,-0.065 2878,0.1349297,0.0384346,-0.0090029,0.0133409,0.006317,0.0495492,0.064 586,-0.0287951,0.0449309,-0.2439119,-0.0575024,0.0963643,0.0414471,0.1 292501,-0.1056236,-0.0858156,0.0647108,-0.0932503,0.002818,-0.0193863, -0.0682509,-0.0617815,-0.1116368,-0.1300344,0.0102899,0.027437,0.04453 41,0.0492663,0.0947209,0.1943282,-0.0026545,0.1180289,0.0411464,-0.134 2353,0.0222922,-0.1339603,0.1266428,0.0414879,0.0170459,0.0167161,0.00 70385,0.0305145,0.0511304,0.0478817,0.0060541,-0.2493872,-0.0041235,-0 .1095788,0.0349903,-0.0434132,-0.1758367,-0.0327961,0.0285033,0.04617, 0.0440534,-0.2178697,0.0364026,-0.0718445,-0.0050354,0.0374388,-0.0132 519,-0.0960535,-0.0031679,0.0183807,-0.9811808,-0.3064822,0.1166823,-0 .5343988,-1.4449967,0.3167403,0.6891125,0.6817925,-1.5048491,-2.349230 5,-0.7526485,0.759311,-0.5079719,-0.8826537,0.5324766,0.2412288,0.3005 809,-0.857167,3.552903,1.0444524,-1.0457544,0.0901311,0.0208958,0.1986 408,0.163984,0.2163906,-0.0341709,-2.1808428,-0.641677,0.6643042,-0.10 54181,-0.4163826,-0.0363923,-0.0315568,-0.0549612,-0.3740618,-0.028391 8,0.0376309,0.0777917,-0.0058419,-0.0753529,-0.0139062,0.0995013,0.012 2648,-0.0577127,-0.0990848,-0.0017105,-0.0604708,-0.060402,0.0280773,0 .0442029,0.0038144,0.0416967,-0.0299733\Polar=122.0812212,21.9369304,8 3.0750838,-21.3979358,-19.0251542,93.8523939\Quadrupole=-2.0951769,0.3 740283,1.7211487,-7.4521062,7.1497021,8.2995942\PG=C01 [X(C4H8N3O1)]\N Imag=1\\0.58778731,-0.22545798,0.20153330,0.10047374,0.22361923,0.4536 7626,-0.05860866,0.03910045,-0.05740903,0.48741881,0.03500135,0.006807 59,-0.09270423,-0.01379591,0.45859965,-0.02951006,-0.03851914,-0.25489 049,0.03990256,0.07380624,0.52924483,-0.00351999,-0.00162350,-0.003387 92,-0.15918923,0.01585939,-0.03168035,0.47383897,0.00323548,-0.0031478 4,0.00279137,0.01768967,-0.07269696,0.00456317,0.00046950,0.58224354,- 0.03333318,0.00339450,-0.01614822,-0.03115788,0.00389345,-0.09241655,- 0.04014710,0.00576081,0.55465630,-0.00614747,0.00137658,-0.00130557,0. 00004586,0.00596315,-0.03388987,-0.04749097,-0.00060310,0.00293910,0.0 4991839,-0.00012061,0.00021449,-0.00071589,-0.00044996,-0.00176633,0.0 0124794,0.00007078,-0.05610072,0.04144443,-0.00078162,0.05446704,-0.00 303455,0.00110613,0.00066779,0.00141741,0.00209656,-0.01334583,0.00284 916,0.04148572,-0.29911923,-0.00175089,-0.04634407,0.32610271,0.000948 55,0.00085887,0.00108735,-0.01623563,0.02484730,0.01509330,-0.11303671 ,0.09646927,0.05834297,-0.00046417,-0.00066026,0.00004807,0.12252047,0 .00003188,0.00026341,-0.00053855,-0.00072055,-0.00383647,-0.00088886,0 .09877458,-0.19395205,-0.08590847,-0.00388183,0.00505864,0.00261694,-0 .10887953,0.20810865,-0.00049193,0.00108392,0.00086879,-0.00709150,0.0 0923320,0.00364411,0.05914215,-0.08669418,-0.09999292,0.01621940,-0.02 478131,-0.01322284,-0.06266550,0.09544422,0.10561284,0.00005263,-0.002 47027,0.00216075,-0.00502838,-0.02616821,0.01031126,-0.10796165,-0.104 07636,0.02184925,-0.00044029,0.00109537,0.00019178,0.00869173,0.014435 36,-0.00435432,0.11241517,-0.00122491,-0.00148606,0.00079764,0.0026295 2,0.00096535,-0.00051008,-0.10455500,-0.24341925,0.04073151,-0.0009673 2,-0.00324137,0.00061178,-0.01140415,-0.01916414,0.00514108,0.11631683 ,0.26401158,0.00044668,-0.00121531,0.00123233,-0.00232593,-0.01105424, 0.00161818,0.02222796,0.04164587,-0.05745882,0.01557232,0.02851713,-0. 00401521,-0.00830846,-0.01256571,0.00256689,-0.02383769,-0.04590158,0. 05727001,-0.00190624,0.00034618,0.00333596,-0.11443817,0.04401420,0.02 612453,-0.02325239,0.02499618,0.01240106,0.00151800,-0.00013814,0.0007 3842,-0.00589046,0.00076571,-0.00182150,0.00074959,0.00014273,0.000468 74,0.55004944,-0.00290533,-0.00213984,-0.00074285,0.04254706,-0.111651 81,-0.02714156,0.00768491,0.00000973,-0.00128007,-0.00064724,-0.000066 98,-0.00036837,-0.00144637,0.00097796,0.00001304,0.00008570,-0.0004867 1,0.00017668,0.04721869,0.51143679,0.02085834,-0.02433654,-0.02001475, 0.02545747,-0.02732528,-0.09898348,-0.00558915,0.00669230,0.00485666,- 0.00062844,0.00052573,0.00028590,-0.00341931,0.00099848,-0.00013186,0. 00025907,-0.00004412,0.00008045,0.03011000,-0.03449569,0.54881015,-0.0 0222461,0.00218709,0.00064643,-0.00180530,-0.00389056,0.01940912,0.000 81115,-0.00060917,0.00069511,-0.00027643,0.00025545,-0.00030209,0.0002 3284,-0.00006734,-0.00021638,-0.00005561,0.00004873,0.00002862,-0.0492 1599,-0.00137852,0.00858882,0.04933849,0.00367420,-0.00303099,-0.00191 463,0.00053281,0.00282595,-0.02629600,-0.00109784,0.00059047,-0.000098 64,0.00018809,0.00002218,0.00033211,-0.00028293,0.00000420,0.00007834, 0.00005325,0.00002270,0.00004679,-0.00199987,-0.05261272,0.03491018,-0 .00034039,0.05314599,0.00291129,-0.00226734,0.00020759,-0.00030534,0.0 0359007,-0.01573478,-0.00080464,0.00047566,0.00030038,0.00052015,-0.00 011993,0.00069471,-0.00000085,-0.00020507,0.00031734,-0.00000057,-0.00 005886,0.00003716,0.00882572,0.03469453,-0.30138645,-0.01093383,-0.037 45304,0.32892236,0.00069225,-0.00033816,-0.00068176,0.00862730,0.01303 894,-0.00663390,-0.00020166,-0.00042761,-0.00020619,-0.00005192,0.0000 5298,-0.00002016,0.00033165,-0.00022602,0.00003047,-0.00039772,0.00051 935,-0.00001799,-0.09480154,-0.09474684,0.02030435,-0.00103020,0.00033 103,0.00012367,0.09798824,-0.00155060,-0.00223187,0.00240111,-0.014504 73,-0.01519732,0.00859946,-0.00053676,0.00046749,0.00019738,0.00004364 ,0.00000107,-0.00003825,0.00002424,0.00031205,-0.00021882,0.00076643,0 .00050030,0.00000241,-0.09370990,-0.25473669,0.04394328,-0.00083528,-0 .00267031,0.00076609,0.10524945,0.27696583,-0.00117132,-0.00012481,0.0 0130941,-0.00864524,-0.00985110,0.00299689,-0.00011746,0.00055065,0.00 012691,0.00002978,0.00003602,0.00006536,-0.00014554,0.00005249,-0.0001 3364,0.00010744,-0.00008185,0.00019424,0.02080608,0.04475766,-0.058404 03,0.01382706,0.02952300,-0.00435469,-0.02296096,-0.04930595,0.0576959 8,0.00002314,-0.00066558,-0.00098417,-0.01915824,-0.00276505,-0.007477 51,-0.00070502,0.00392900,0.00305404,0.00025096,-0.00004874,-0.0001671 5,-0.00145872,0.00045018,-0.00048845,0.00042198,-0.00016447,0.00008249 ,-0.27626303,-0.00305143,-0.08756119,0.00263037,0.00015503,0.00061111, -0.01085930,0.00029917,-0.00411151,0.30076678,0.00021576,0.00098710,0. 00066995,0.02306478,-0.00080401,0.00947261,0.00182850,-0.00364752,-0.0 0255330,-0.00029846,-0.00000116,-0.00011538,0.00166436,0.00004344,0.00 027200,0.00008807,0.00024489,-0.00007532,-0.00500789,-0.04803453,-0.00 072569,0.00465891,-0.00075973,0.00157233,-0.02703452,0.00121941,-0.011 88072,0.00281399,0.04763592,0.00129923,0.00024177,0.00080291,0.0144367 2,-0.00009765,0.00359902,0.00119939,-0.00192670,-0.00067464,0.00018793 ,-0.00014444,0.00030582,0.00074973,-0.00030354,0.00062530,-0.00024257, -0.00007415,-0.00013257,-0.08868986,-0.00076924,-0.08238935,-0.0308937 2,-0.00098378,-0.01050418,0.00708728,-0.00069173,0.00197671,0.09592003 ,0.00296046,0.08620023,-0.01758941,-0.00692995,0.01257078,-0.11716244, -0.07698640,0.00044828,-0.02184749,-0.04109512,0.00649503,0.00341487,0 .00109769,-0.00010731,0.00403134,-0.00069059,0.00153864,-0.00883909,-0 .00172336,-0.00409205,0.01201027,0.00585737,-0.00735325,0.00074350,-0. 00082804,-0.00086336,0.00007391,0.00404011,0.00210179,0.00351991,-0.00 162831,-0.00071647,0.13545588,-0.00315994,-0.02276832,0.02145999,-0.07 918334,-0.23493508,-0.00155400,-0.01838052,-0.01226916,-0.00365323,0.0 0068853,0.00107204,-0.00142310,-0.00052854,0.00159280,0.00049916,-0.00 176848,0.00168725,-0.00037147,-0.01591709,-0.04517656,0.00240038,-0.00 056200,0.00277791,-0.00091662,0.00384079,-0.00641398,-0.00440926,-0.00 120064,0.00310132,0.00170765,0.12232638,0.31782835,-0.01627271,-0.0345 7834,0.01693569,0.02251300,0.04252616,-0.05734252,-0.00636321,-0.01336 603,0.00873723,0.00351567,-0.00025958,0.00240141,0.00019225,0.00062050 ,-0.00012070,-0.00518289,-0.00105666,-0.00021150,-0.00853140,-0.016293 59,0.00953621,-0.00209391,0.00283129,0.00249886,0.00252717,-0.00521173 ,-0.00102124,0.00009238,0.00061002,0.00020214,-0.01264367,-0.02398216, 0.04627895,0.00939032,0.04532177,-0.03254697,-0.00896994,-0.01350541,- 0.01111782,-0.00021340,0.00121308,-0.00022551,0.00043275,-0.00010864,0 .00041875,-0.00000242,-0.00037246,-0.00009080,0.00066473,0.00067321,0. 00093854,0.00179095,0.00085268,0.00022124,-0.00029044,-0.00004483,0.00 072274,-0.00036512,0.00076440,0.00001494,0.00000280,-0.00007734,-0.000 11932,-0.00282239,-0.01276049,0.02532871,0.79641110,0.02854775,0.02121 848,-0.02889875,-0.00756221,-0.01531060,-0.00598158,0.00034414,0.00133 473,-0.00060028,0.00000185,-0.00004035,0.00024184,-0.00010495,-0.00006 619,-0.00005278,0.00110994,0.00071153,0.00043804,0.00074372,0.00088073 ,-0.00070910,0.00001370,0.00013597,0.00020558,-0.00020429,0.00135537,0 .00060159,-0.00002784,-0.00006073,0.00000324,-0.00484604,-0.00799814,0 .02293098,0.05052075,0.06590286,-0.02025428,-0.02705110,0.00068797,0.0 0760917,0.01333786,0.00963413,-0.00011716,-0.00119576,0.00088515,-0.00 008251,0.00007213,-0.00025697,-0.00004592,0.00024391,-0.00005193,-0.00 067131,-0.00032680,-0.00051356,-0.00134779,-0.00136848,0.00068523,0.00 015100,0.00032779,-0.00041195,0.00030916,0.00003284,-0.00046172,0.0001 5798,0.00005162,-0.00000044,0.00540574,0.01242038,-0.01670671,0.015147 49,-0.01002048,0.04968359,-0.05219077,-0.06150401,0.03668502,0.0106295 8,0.01725082,0.02039494,0.00137620,-0.00110105,0.00116194,-0.00122190, -0.00019930,-0.00049774,-0.00003121,0.00082971,0.00018857,-0.00121249, -0.00162498,-0.00192491,-0.00283703,-0.00104385,-0.00071664,0.00068957 ,-0.00002856,-0.00122329,0.00034855,-0.00091443,0.00009251,0.00015476, 0.00017649,0.00014303,0.00880292,0.01693375,-0.03151527,-0.67718168,-0 .04114052,-0.01033698,1.58615533,-0.01135698,0.00091356,-0.00617424,-0 .00184211,-0.00307458,-0.00068771,0.00017764,0.00042090,0.00022560,-0. 00008094,-0.00000439,-0.00008837,0.00008204,-0.00004289,-0.00004447,0. 00039465,-0.00007405,0.00030298,0.00011671,0.00017099,-0.00015009,0.00 002407,0.00002367,0.00001997,0.00001706,0.00044991,0.00024209,0.000020 74,-0.00004776,-0.00003703,0.00029863,-0.00088110,0.00442760,-0.045872 67,-0.08282609,0.00661836,0.14034580,0.16723225,0.00494033,-0.00786457 ,0.00086030,0.00346517,0.00395161,0.00377494,-0.00016835,-0.00055655,- 0.00021926,0.00003961,-0.00015751,0.00014086,-0.00008773,0.00009912,0. 00003146,-0.00059083,0.00028776,-0.00102984,-0.00047372,-0.00043005,-0 .00008913,0.00000647,-0.00002910,-0.00008347,0.00020647,-0.00027740,-0 .00007905,-0.00005629,0.00005990,0.00007232,0.00086172,0.00394779,-0.0 0548438,-0.00797172,0.00655770,-0.07473337,-0.00618789,-0.00536307,0.1 4911829,0.02145343,0.03628848,-0.02146080,-0.00688948,-0.01029976,-0.0 1181669,-0.00074715,0.00057425,-0.00053419,0.00074419,0.00007521,0.000 36048,0.00008632,-0.00044242,-0.00012417,0.00095123,0.00136350,0.00074 963,0.00168804,0.00072003,0.00029060,-0.00032396,-0.00001227,0.0007029 1,-0.00030401,0.00070333,0.00007987,0.00001043,-0.00011086,-0.00011637 ,-0.00348453,-0.00974101,0.01818140,-0.11236345,-0.01737302,0.00206867 ,-0.88051881,-0.07933692,0.00529348,0.98117195,0.00086057,0.00141475,0 .00124738,0.00045600,0.00105787,-0.00014034,0.00011647,-0.00026998,0.0 0010698,-0.00010008,-0.00007204,0.00018393,-0.00005896,0.00026954,0.00 011332,-0.00006701,-0.00033755,-0.00003496,-0.00001445,-0.00006085,0.0 0009190,-0.00001242,-0.00001761,0.00002803,0.00001966,-0.00016428,-0.0 0012326,-0.00000476,0.00001492,0.00000570,0.00002038,-0.00011566,-0.00 108827,-0.01066584,0.03324425,0.00081433,-0.07377245,-0.07786074,-0.00 212908,0.08194289,0.04220069,0.00060008,0.00271687,0.00037651,-0.00126 230,-0.00103692,-0.00169000,-0.00039843,-0.00053399,-0.00044908,0.0003 9124,0.00048750,-0.00034917,0.00000538,-0.00028824,-0.00004120,0.00018 169,0.00069797,0.00027959,0.00026144,0.00020860,0.00011828,-0.00002310 ,0.00000759,0.00003914,-0.00004298,0.00007829,-0.00002933,0.00004412,- 0.00003854,-0.00002692,-0.00046821,-0.00178643,0.00183932,-0.00165851, 0.00057023,0.03450684,0.00005142,-0.00258430,-0.07136081,0.00235394,0. 00181233,0.03659231,-0.15966344,0.13113551,0.07151615,0.00617510,-0.00 687972,-0.00303192,0.00081224,-0.00069733,0.00014044,0.00014320,-0.000 04965,0.00022078,0.00006950,0.00006879,0.00004258,-0.00000560,-0.00000 830,-0.00001459,0.00011707,0.00000848,-0.00128861,0.00057229,-0.000251 31,-0.00031777,-0.00008118,0.00006086,0.00005304,0.00025613,-0.0000432 9,-0.00011940,-0.00183945,0.00038895,0.00479031,-0.00214089,-0.0078275 4,0.00103914,0.00652895,-0.00222235,0.00009684,-0.00202192,0.00143053, -0.00011965,0.16111308,0.13503408,-0.16573355,-0.11190977,0.00542730,- 0.01028820,0.00314995,0.00020790,0.00029748,0.00057142,-0.00010009,0.0 0010904,0.00024131,-0.00050519,0.00029259,-0.00008343,0.00011813,0.000 10296,0.00002827,-0.00083236,0.00111608,-0.00229233,0.00045900,-0.0004 7263,-0.00061536,-0.00008239,0.00004100,0.00002432,-0.00006805,0.00012 579,0.00015079,-0.00577135,0.00519807,0.01148268,-0.00267697,-0.012127 54,0.00369773,0.00596133,-0.00119741,0.00014013,-0.00316143,0.00021696 ,-0.00016372,-0.13254923,0.18085669,0.07683377,-0.09755455,-0.10442726 ,0.01649696,-0.01525474,-0.01093431,0.00143614,-0.00076012,0.00127556, -0.00009051,0.00029659,0.00016503,-0.00080018,0.00045405,-0.00012014,- 0.00024375,-0.00004293,-0.00007438,-0.00075592,0.00245714,-0.00431983, 0.00082973,-0.00140717,-0.00069611,-0.00014013,-0.00007687,0.00019204, 0.00016388,0.00006725,0.00016295,-0.00010524,-0.00271239,-0.00373925,0 .00240050,0.01021353,-0.00137861,-0.00675308,0.00130038,0.00018637,0.0 0262588,-0.00075177,-0.00002684,-0.08516354,0.09705294,0.11692173,-0.3 1849704,0.04237454,-0.11069996,-0.00541118,-0.00168415,0.00347413,0.00 132711,0.00003330,-0.00147490,-0.00037507,-0.00009055,-0.00036497,0.00 020691,-0.00007548,0.00018273,-0.00000621,-0.00002135,0.00000664,0.000 68150,0.00024463,0.00046670,0.00020432,-0.00004837,0.00003206,0.000030 75,0.00010006,0.00003952,0.00040705,-0.00031019,-0.00012564,0.00553219 ,-0.00097634,0.00546218,-0.00434293,-0.00219545,0.00096760,0.00050803, -0.00076533,0.00062646,0.00054772,-0.00015052,0.00008389,-0.01003508,- 0.00146067,-0.00673452,0.32922191,0.03917528,-0.03281420,-0.00938777,- 0.01338877,-0.00069506,0.00087987,0.00065981,0.00013914,-0.00223209,-0 .00080115,0.00034884,-0.00053879,-0.00007519,0.00013847,-0.00000330,0. 00008660,-0.00003743,0.00006043,-0.00072442,0.00037442,0.00051658,0.00 004873,0.00001495,0.00028395,-0.00000942,0.00010201,-0.00001088,0.0003 2844,-0.00001734,-0.00004134,0.00685860,-0.00269972,0.01040712,-0.0132 6125,-0.00635429,0.00234568,-0.00016874,-0.00320226,0.00176333,-0.0011 9000,0.00047973,-0.00014722,0.01743560,0.00146268,0.00671864,-0.034974 13,0.04276006,-0.10429544,0.00134928,-0.08214482,-0.02310125,0.0048890 0,-0.00917416,0.00191898,0.00106778,-0.00435947,-0.00166741,-0.0001047 4,-0.00052033,-0.00004556,0.00016873,0.00014850,0.00006268,-0.00017071 ,0.00015702,-0.00145176,0.00058224,0.00134600,0.00028067,0.00012527,0. 00015407,0.00011551,-0.00020010,-0.00007384,0.00072024,-0.00034719,-0. 00021932,-0.00307240,-0.00162669,-0.00380351,0.00853774,0.00450024,-0. 00156767,0.00043839,0.00199228,-0.00110523,0.00134535,-0.00013622,0.00 022137,0.01215619,-0.00147495,0.00681303,0.10805807,-0.01061422,0.0941 2836\\0.00000019,-0.00000204,-0.00001573,0.00001793,0.00003499,-0.0000 1649,-0.00000575,-0.00000795,0.00001361,-0.00001287,-0.00001348,-0.000 00071,-0.00000433,-0.00000161,0.,-0.00000552,-0.00000920,0.00001161,0. 00000013,-0.00001335,-0.00000656,-0.00001353,-0.00001263,-0.00000496,- 0.00000586,-0.00000190,0.00000709,-0.00000700,-0.00000538,-0.00001076, -0.00002304,-0.00002525,-0.00001622,0.00004180,0.00001497,0.00002193,- 0.00000567,0.00001745,0.00000852,0.00002011,0.00000916,0.00002790,0.00 000149,0.00000703,-0.00000890,0.00000193,0.00000921,-0.00001032\\\@ The archive entry for this job was punched. ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 16 minutes 16.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.3 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 19:12:37 2020.