Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556645/Gau-9412.inp" -scrdir="/scratch/webmo-13362/556645/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9413. 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 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C3H4N2 imidazole ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.07 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,7) 132.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A11 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,6) 132.0 estimate D2E/DX2 ! ! A13 A(1,5,4) 108.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(6,4,5,1) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 7 0 1.354780 0.000000 1.864695 4 6 0 2.192080 0.000000 0.712250 5 7 0 1.354780 0.000000 -0.440195 6 1 0 3.276109 0.000000 0.826186 7 1 0 1.577246 0.000000 2.911313 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 N 2.304889 1.424500 0.000000 4 C 2.304889 2.304889 1.424500 0.000000 5 N 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 3.378679 3.330296 2.184034 1.090000 2.301136 7 H 3.311109 2.167560 1.070000 2.283396 3.358883 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 H 0.000000 7 H 2.689589 0.000000 8 H 4.372209 2.691380 0.000000 9 H 4.437251 4.278155 2.514500 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332035 -1.201044 0.000000 2 6 0 1.169335 -0.048600 0.000000 3 7 0 0.332035 1.103845 0.000000 4 6 0 -1.022745 0.663650 0.000000 5 7 0 -1.022745 -0.760850 0.000000 6 1 0 -1.832773 1.393003 0.000000 7 1 0 0.767243 2.081339 0.000000 8 1 0 2.253364 -0.162536 0.000000 9 1 0 0.775378 -2.196809 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0288631 8.5465102 4.3905338 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.3636583029 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.49D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.179851311 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0133 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.40558 -14.32426 -10.25608 -10.22053 -10.20634 Alpha occ. eigenvalues -- -0.96813 -0.83486 -0.72448 -0.60322 -0.57376 Alpha occ. eigenvalues -- -0.54361 -0.43796 -0.41710 -0.40784 -0.40066 Alpha occ. eigenvalues -- -0.26711 -0.25280 -0.21905 Alpha virt. eigenvalues -- 0.01044 0.05514 0.05534 0.10643 0.13599 Alpha virt. eigenvalues -- 0.15514 0.20111 0.21035 0.29546 0.32381 Alpha virt. eigenvalues -- 0.40363 0.53667 0.54372 0.54646 0.59305 Alpha virt. eigenvalues -- 0.59450 0.60048 0.62560 0.63577 0.64303 Alpha virt. eigenvalues -- 0.75535 0.79879 0.80685 0.81881 0.83327 Alpha virt. eigenvalues -- 0.84388 0.89587 0.90883 0.99760 1.02208 Alpha virt. eigenvalues -- 1.15946 1.20639 1.24621 1.35246 1.37037 Alpha virt. eigenvalues -- 1.38641 1.46351 1.52455 1.53666 1.55145 Alpha virt. eigenvalues -- 1.69456 1.80849 1.91275 1.95583 1.97531 Alpha virt. eigenvalues -- 2.01172 2.17898 2.18561 2.19951 2.20099 Alpha virt. eigenvalues -- 2.27711 2.32476 2.48811 2.53557 2.60524 Alpha virt. eigenvalues -- 2.61653 2.69663 2.86024 2.87143 2.95448 Alpha virt. eigenvalues -- 3.84010 3.90145 4.08975 4.23941 4.36192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821343 0.553975 -0.053758 -0.079127 0.398946 0.004083 2 C 0.553975 4.964321 0.361327 -0.101134 -0.054031 0.003013 3 N -0.053758 0.361327 6.800200 0.330313 -0.073616 -0.049626 4 C -0.079127 -0.101134 0.330313 4.824902 0.462913 0.378920 5 N 0.398946 -0.054031 -0.073616 0.462913 6.774790 -0.028714 6 H 0.004083 0.003013 -0.049626 0.378920 -0.028714 0.516668 7 H 0.004677 -0.025898 0.286265 -0.015301 0.004209 0.000506 8 H -0.034595 0.347720 -0.037028 0.004413 0.004831 -0.000080 9 H 0.378315 -0.060022 0.003361 0.005073 -0.031291 -0.000070 7 8 9 1 C 0.004677 -0.034595 0.378315 2 C -0.025898 0.347720 -0.060022 3 N 0.286265 -0.037028 0.003361 4 C -0.015301 0.004413 0.005073 5 N 0.004209 0.004831 -0.031291 6 H 0.000506 -0.000080 -0.000070 7 H 0.406063 0.000232 -0.000071 8 H 0.000232 0.558311 0.000944 9 H -0.000071 0.000944 0.554055 Mulliken charges: 1 1 C 0.006141 2 C 0.010730 3 N -0.567439 4 C 0.189028 5 N -0.458037 6 H 0.175301 7 H 0.339319 8 H 0.155251 9 H 0.149706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155848 2 C 0.165981 3 N -0.228120 4 C 0.364329 5 N -0.458037 Electronic spatial extent (au): = 303.5580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3551 Y= 3.0037 Z= 0.0000 Tot= 3.8169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5365 YY= -22.9055 ZZ= -31.8117 XY= -3.2472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1186 YY= 4.5124 ZZ= -4.3938 XY= -3.2472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0755 YYY= 11.8972 ZZZ= 0.0000 XYY= 6.4002 XXY= 8.4136 XXZ= 0.0000 XZZ= -0.3727 YZZ= 1.0792 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.8545 YYYY= -146.8635 ZZZZ= -31.1858 XXXY= -8.0864 XXXZ= 0.0000 YYYX= 3.5576 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.7602 XXZZ= -39.0681 YYZZ= -38.9013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1779 N-N= 1.563636583029D+02 E-N=-8.379208930676D+02 KE= 2.232107849977D+02 Symmetry A' KE= 2.151813284240D+02 Symmetry A" KE= 8.029456573741D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057300711 -0.000000000 0.066218543 2 6 0.016457664 -0.000000000 -0.044807294 3 7 -0.023810132 -0.000000000 0.001394769 4 6 -0.093324274 -0.000000000 -0.018930305 5 7 0.020805772 -0.000000000 0.047734635 6 1 -0.007832314 -0.000000000 -0.009831598 7 1 -0.000109028 -0.000000000 -0.044719542 8 1 0.015726478 -0.000000000 0.015105489 9 1 0.014785124 -0.000000000 -0.012164698 ------------------------------------------------------------------- Cartesian Forces: Max 0.093324274 RMS 0.030607956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088487341 RMS 0.024507629 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01507 0.01538 Eigenvalues --- 0.01625 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22908 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.37388 0.38193 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-5.65903492D-02 EMin= 1.36769236D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.06317202 RMS(Int)= 0.00154988 Iteration 2 RMS(Cart)= 0.00156952 RMS(Int)= 0.00015184 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00015184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015184 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.04373 0.00000 -0.06835 -0.06864 2.62327 R2 2.69191 -0.04419 0.00000 -0.07199 -0.07212 2.61979 R3 2.05980 -0.00672 0.00000 -0.01271 -0.01271 2.04710 R4 2.69191 -0.05612 0.00000 -0.08842 -0.08845 2.60346 R5 2.05980 -0.00607 0.00000 -0.01147 -0.01147 2.04833 R6 2.69191 -0.04165 0.00000 -0.06802 -0.06776 2.62415 R7 2.02201 -0.04376 0.00000 -0.07806 -0.07806 1.94394 R8 2.69191 -0.08849 0.00000 -0.14527 -0.14506 2.54686 R9 2.05980 -0.00882 0.00000 -0.01667 -0.01667 2.04314 A1 1.88496 0.01976 0.00000 0.05629 0.05591 1.94087 A2 2.09440 0.00858 0.00000 0.03707 0.03726 2.13165 A3 2.30383 -0.02834 0.00000 -0.09336 -0.09317 2.21066 A4 1.88496 -0.01812 0.00000 -0.04397 -0.04428 1.84068 A5 2.09440 0.03063 0.00000 0.09817 0.09833 2.19272 A6 2.30383 -0.01251 0.00000 -0.05421 -0.05405 2.24978 A7 1.88496 -0.00381 0.00000 -0.00925 -0.00906 1.87589 A8 2.09440 0.01120 0.00000 0.03745 0.03735 2.13175 A9 2.30383 -0.00739 0.00000 -0.02820 -0.02829 2.27554 A10 1.88496 0.02196 0.00000 0.05446 0.05487 1.93982 A11 2.09440 -0.00175 0.00000 0.00536 0.00516 2.09955 A12 2.30383 -0.02021 0.00000 -0.05982 -0.06002 2.24381 A13 1.88496 -0.01978 0.00000 -0.05754 -0.05744 1.82751 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.088487 0.000450 NO RMS Force 0.024508 0.000300 NO Maximum Displacement 0.196350 0.001800 NO RMS Displacement 0.063405 0.001200 NO Predicted change in Energy=-2.928169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054495 0.000000 0.041943 2 6 0 0.001290 0.000000 1.429100 3 7 0 1.314058 0.000000 1.847042 4 6 0 2.113339 0.000000 0.711490 5 7 0 1.365245 0.000000 -0.409561 6 1 0 3.190656 0.000000 0.802809 7 1 0 1.571279 0.000000 2.843055 8 1 0 -0.903240 0.000000 2.026372 9 1 0 -0.840064 0.000000 -0.569001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388177 0.000000 3 N 2.201109 1.377692 0.000000 4 C 2.164978 2.230631 1.388643 0.000000 5 N 1.386333 2.289334 2.257184 1.347739 0.000000 6 H 3.227138 3.250277 2.147567 1.081181 2.191340 7 H 3.185414 2.112850 1.028691 2.199409 3.259135 8 H 2.203455 1.083932 2.224538 3.290693 3.328632 9 H 1.083276 2.168013 3.236897 3.219044 2.211064 6 7 8 9 6 H 0.000000 7 H 2.604800 0.000000 8 H 4.272832 2.605804 0.000000 9 H 4.257765 4.178121 2.596141 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635376 -0.989918 -0.000000 2 6 0 1.117558 0.311826 -0.000000 3 7 0 -0.000000 1.117492 0.000000 4 6 0 -1.112935 0.287007 0.000000 5 7 0 -0.750794 -1.011166 -0.000000 6 1 0 -2.108360 0.709004 0.000000 7 1 0 0.065459 2.144098 0.000000 8 1 0 2.163030 0.598002 -0.000000 9 1 0 1.295432 -1.848878 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5456270 9.1663827 4.6760809 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.3091542188 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.06D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988241 0.000000 -0.000000 -0.152905 Ang= -17.59 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.209158845 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006720819 0.000000000 0.020624552 2 6 -0.003002483 -0.000000000 -0.026394354 3 7 -0.003137413 -0.000000000 0.007375560 4 6 -0.028161021 -0.000000000 -0.004699845 5 7 0.007697170 0.000000000 0.025665393 6 1 -0.000190501 -0.000000000 -0.004805137 7 1 0.004116320 0.000000000 -0.017312578 8 1 0.009146038 0.000000000 0.008251041 9 1 0.006811072 0.000000000 -0.008704633 ------------------------------------------------------------------- Cartesian Forces: Max 0.028161021 RMS 0.011200591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030967393 RMS 0.008365798 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-02 DEPred=-2.93D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01520 0.01548 Eigenvalues --- 0.01643 0.14397 0.16000 0.16000 0.16047 Eigenvalues --- 0.22034 0.25154 0.34641 0.34813 0.34873 Eigenvalues --- 0.35537 0.37066 0.37822 0.41004 0.41790 Eigenvalues --- 0.47793 RFO step: Lambda=-4.09835474D-03 EMin= 1.36769236D-02 Quartic linear search produced a step of 0.37861. Iteration 1 RMS(Cart)= 0.04271921 RMS(Int)= 0.00165545 Iteration 2 RMS(Cart)= 0.00167564 RMS(Int)= 0.00009630 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00009629 ClnCor: largest displacement from symmetrization is 6.17D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62327 -0.01358 -0.02599 -0.00533 -0.03147 2.59180 R2 2.61979 -0.01210 -0.02731 -0.00173 -0.02901 2.59078 R3 2.04710 -0.00072 -0.00481 0.00426 -0.00056 2.04654 R4 2.60346 -0.00575 -0.03349 0.03014 -0.00347 2.59999 R5 2.04833 -0.00309 -0.00434 -0.00570 -0.01004 2.03829 R6 2.62415 -0.01667 -0.02565 -0.01993 -0.04550 2.57866 R7 1.94394 -0.01573 -0.02956 -0.01501 -0.04457 1.89938 R8 2.54686 -0.03097 -0.05492 -0.02723 -0.08197 2.46488 R9 2.04314 -0.00060 -0.00631 0.00692 0.00061 2.04375 A1 1.94087 -0.00141 0.02117 -0.03967 -0.01863 1.92224 A2 2.13165 0.01200 0.01411 0.06673 0.08090 2.21255 A3 2.21066 -0.01058 -0.03527 -0.02706 -0.06227 2.14840 A4 1.84068 -0.00402 -0.01676 0.01341 -0.00363 1.83705 A5 2.19272 0.01423 0.03723 0.03989 0.07726 2.26998 A6 2.24978 -0.01020 -0.02047 -0.05330 -0.07363 2.17615 A7 1.87589 -0.00188 -0.00343 -0.00335 -0.00683 1.86906 A8 2.13175 0.00902 0.01414 0.04541 0.05958 2.19132 A9 2.27554 -0.00714 -0.01071 -0.04206 -0.05275 2.22280 A10 1.93982 0.00430 0.02077 -0.01543 0.00555 1.94537 A11 2.09955 0.00272 0.00195 0.02472 0.02656 2.12612 A12 2.24381 -0.00703 -0.02273 -0.00928 -0.03211 2.21170 A13 1.82751 0.00301 -0.02175 0.04503 0.02354 1.85106 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030967 0.000450 NO RMS Force 0.008366 0.000300 NO Maximum Displacement 0.126550 0.001800 NO RMS Displacement 0.042771 0.001200 NO Predicted change in Energy=-5.565212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050105 -0.000000 0.052157 2 6 0 -0.014014 -0.000000 1.422181 3 7 0 1.294983 0.000000 1.845856 4 6 0 2.078139 0.000000 0.728399 5 7 0 1.357945 0.000000 -0.359111 6 1 0 3.157950 0.000000 0.788897 7 1 0 1.599212 0.000000 2.803816 8 1 0 -0.871104 -0.000000 2.077020 9 1 0 -0.786157 -0.000000 -0.635968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371524 0.000000 3 N 2.183364 1.375854 0.000000 4 C 2.137809 2.204187 1.364568 0.000000 5 N 1.370981 2.248393 2.205866 1.304361 0.000000 6 H 3.193976 3.234563 2.141916 1.081504 2.134933 7 H 3.157746 2.124008 1.005108 2.129960 3.172115 8 H 2.224567 1.078619 2.178388 3.242965 3.302029 9 H 1.082982 2.198223 3.238919 3.172647 2.161903 6 7 8 9 6 H 0.000000 7 H 2.547462 0.000000 8 H 4.229957 2.575013 0.000000 9 H 4.193593 4.185941 2.714318 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630477 -0.986649 0.000000 2 6 0 1.114321 0.296695 0.000000 3 7 0 -0.000000 1.103704 -0.000000 4 6 0 -1.089821 0.282524 -0.000000 5 7 0 -0.740447 -0.974175 -0.000000 6 1 0 -2.098238 0.673351 -0.000000 7 1 0 0.006298 2.108792 -0.000000 8 1 0 2.131680 0.655023 0.000000 9 1 0 1.213521 -1.899289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7523894 9.4865920 4.8088273 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.5676565750 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.83D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000994 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.213954718 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002772468 -0.000000000 0.004857919 2 6 -0.006636428 -0.000000000 -0.003889191 3 7 -0.004264178 -0.000000000 0.003850941 4 6 0.005059302 0.000000000 0.007123725 5 7 0.000679841 0.000000000 -0.017007055 6 1 0.000457247 0.000000000 -0.001082558 7 1 0.002568864 0.000000000 0.003506407 8 1 0.002324847 0.000000000 0.004330979 9 1 0.002582974 0.000000000 -0.001691167 ------------------------------------------------------------------- Cartesian Forces: Max 0.017007055 RMS 0.004486531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010087532 RMS 0.002885926 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.80D-03 DEPred=-5.57D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2637D-01 Trust test= 8.62D-01 RLast= 2.09D-01 DXMaxT set to 6.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01526 0.01561 Eigenvalues --- 0.01661 0.12391 0.16000 0.16017 0.16082 Eigenvalues --- 0.22032 0.25520 0.34793 0.34830 0.34905 Eigenvalues --- 0.36922 0.37520 0.39232 0.41773 0.42429 Eigenvalues --- 0.59187 RFO step: Lambda=-1.06198217D-03 EMin= 1.36769236D-02 Quartic linear search produced a step of -0.03183. Iteration 1 RMS(Cart)= 0.01375600 RMS(Int)= 0.00018711 Iteration 2 RMS(Cart)= 0.00018553 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001217 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59180 0.00360 0.00100 0.00362 0.00463 2.59643 R2 2.59078 0.00510 0.00092 0.00794 0.00889 2.59967 R3 2.04654 -0.00092 0.00002 -0.00283 -0.00281 2.04373 R4 2.59999 0.00210 0.00011 0.00242 0.00251 2.60250 R5 2.03829 0.00078 0.00032 0.00106 0.00138 2.03968 R6 2.57866 0.00524 0.00145 0.00723 0.00866 2.58732 R7 1.89938 0.00412 0.00142 0.00528 0.00669 1.90607 R8 2.46488 0.01009 0.00261 0.01411 0.01673 2.48161 R9 2.04375 0.00040 -0.00002 0.00082 0.00080 2.04455 A1 1.92224 0.00373 0.00059 0.01426 0.01487 1.93711 A2 2.21255 0.00115 -0.00258 0.01886 0.01628 2.22883 A3 2.14840 -0.00488 0.00198 -0.03312 -0.03115 2.11725 A4 1.83705 -0.00001 0.00012 -0.00398 -0.00388 1.83317 A5 2.26998 0.00495 -0.00246 0.04012 0.03767 2.30765 A6 2.17615 -0.00494 0.00234 -0.03615 -0.03380 2.14236 A7 1.86906 -0.00015 0.00022 -0.00224 -0.00206 1.86700 A8 2.19132 0.00139 -0.00190 0.01479 0.01291 2.20423 A9 2.22280 -0.00124 0.00168 -0.01255 -0.01085 2.21195 A10 1.94537 0.00165 -0.00018 0.01008 0.00990 1.95527 A11 2.12612 0.00031 -0.00085 0.00513 0.00429 2.13041 A12 2.21170 -0.00195 0.00102 -0.01522 -0.01419 2.19750 A13 1.85106 -0.00521 -0.00075 -0.01813 -0.01883 1.83222 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010088 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.051714 0.001800 NO RMS Displacement 0.013730 0.001200 NO Predicted change in Energy=-5.349628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049793 -0.000000 0.050661 2 6 0 -0.023353 -0.000000 1.422684 3 7 0 1.285796 0.000000 1.850196 4 6 0 2.072209 0.000000 0.729422 5 7 0 1.358619 0.000000 -0.372993 6 1 0 3.152661 0.000000 0.785911 7 1 0 1.600973 0.000000 2.808339 8 1 0 -0.860181 -0.000000 2.104386 9 1 0 -0.769457 -0.000000 -0.655359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373972 0.000000 3 N 2.183124 1.377185 0.000000 4 C 2.133280 2.207259 1.369153 0.000000 5 N 1.375685 2.265901 2.224381 1.313214 0.000000 6 H 3.188790 3.239220 2.148927 1.081928 2.135801 7 H 3.164009 2.135059 1.008650 2.131656 3.190550 8 H 2.246295 1.079350 2.160978 3.238740 3.325730 9 H 1.081496 2.207925 3.240659 3.161121 2.146727 6 7 8 9 6 H 0.000000 7 H 2.549108 0.000000 8 H 4.223893 2.559849 0.000000 9 H 4.178548 4.197159 2.761236 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633751 -0.981478 -0.000000 2 6 0 1.118498 0.304142 -0.000000 3 7 0 0.000000 1.107634 0.000000 4 6 0 -1.088597 0.277252 0.000000 5 7 0 -0.741911 -0.989374 0.000000 6 1 0 -2.101344 0.657923 0.000000 7 1 0 -0.010580 2.116229 0.000000 8 1 0 2.122332 0.700773 -0.000000 9 1 0 1.201054 -1.902239 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7887409 9.3435277 4.7804771 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1004120999 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.85D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002639 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.214510242 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003008806 -0.000000000 0.001201853 2 6 -0.002871090 -0.000000000 -0.002974825 3 7 0.001549159 0.000000000 -0.001739548 4 6 0.003005766 0.000000000 0.002681318 5 7 0.000256052 0.000000000 -0.000241815 6 1 0.000124744 0.000000000 -0.000032636 7 1 0.000535775 0.000000000 0.000565720 8 1 0.000497497 0.000000000 0.000791244 9 1 -0.000089096 -0.000000000 -0.000251311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008806 RMS 0.001373459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996283 RMS 0.000949183 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.56D-04 DEPred=-5.35D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 1.0534D+00 2.2271D-01 Trust test= 1.04D+00 RLast= 7.42D-02 DXMaxT set to 6.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01528 0.01570 Eigenvalues --- 0.01667 0.10107 0.16003 0.16044 0.16077 Eigenvalues --- 0.22137 0.28508 0.34803 0.34831 0.34916 Eigenvalues --- 0.36945 0.37523 0.38757 0.41773 0.47949 Eigenvalues --- 0.55674 RFO step: Lambda=-1.02665314D-04 EMin= 1.36769236D-02 Quartic linear search produced a step of 0.04467. Iteration 1 RMS(Cart)= 0.00390232 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 4.48D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59643 -0.00135 0.00021 -0.00439 -0.00418 2.59225 R2 2.59967 0.00236 0.00040 0.00520 0.00560 2.60526 R3 2.04373 0.00023 -0.00013 0.00029 0.00016 2.04389 R4 2.60250 0.00300 0.00011 0.00563 0.00575 2.60825 R5 2.03968 0.00011 0.00006 0.00023 0.00029 2.03997 R6 2.58732 -0.00121 0.00039 -0.00375 -0.00337 2.58396 R7 1.90607 0.00070 0.00030 0.00097 0.00126 1.90734 R8 2.48161 0.00179 0.00075 0.00299 0.00374 2.48535 R9 2.04455 0.00012 0.00004 0.00007 0.00010 2.04465 A1 1.93711 -0.00111 0.00066 -0.00283 -0.00217 1.93494 A2 2.22883 0.00069 0.00073 0.00461 0.00534 2.23417 A3 2.11725 0.00042 -0.00139 -0.00178 -0.00317 2.11407 A4 1.83317 0.00018 -0.00017 -0.00061 -0.00078 1.83239 A5 2.30765 0.00086 0.00168 0.00963 0.01132 2.31897 A6 2.14236 -0.00103 -0.00151 -0.00903 -0.01054 2.13182 A7 1.86700 0.00116 -0.00009 0.00486 0.00477 1.87178 A8 2.20423 -0.00026 0.00058 0.00068 0.00126 2.20549 A9 2.21195 -0.00090 -0.00048 -0.00555 -0.00603 2.20592 A10 1.95527 -0.00173 0.00044 -0.00622 -0.00578 1.94949 A11 2.13041 0.00090 0.00019 0.00443 0.00462 2.13503 A12 2.19750 0.00082 -0.00063 0.00179 0.00116 2.19866 A13 1.83222 0.00149 -0.00084 0.00480 0.00395 1.83618 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.012570 0.001800 NO RMS Displacement 0.003900 0.001200 NO Predicted change in Energy=-5.231654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045824 -0.000000 0.050230 2 6 0 -0.027556 -0.000000 1.420023 3 7 0 1.284709 0.000000 1.847792 4 6 0 2.074848 0.000000 0.731824 5 7 0 1.358493 0.000000 -0.371157 6 1 0 3.155375 0.000000 0.787914 7 1 0 1.601804 0.000000 2.806007 8 1 0 -0.856911 -0.000000 2.111038 9 1 0 -0.769526 -0.000000 -0.660421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371758 0.000000 3 N 2.183132 1.380226 0.000000 4 C 2.140446 2.212175 1.367371 0.000000 5 N 1.378646 2.264831 2.220175 1.315193 0.000000 6 H 3.195854 3.245090 2.150054 1.081982 2.138278 7 H 3.164709 2.139104 1.009320 2.127442 3.186468 8 H 2.249858 1.079505 2.157739 3.239976 3.327057 9 H 1.081582 2.208794 3.242069 3.166830 2.147589 6 7 8 9 6 H 0.000000 7 H 2.546819 0.000000 8 H 4.224819 2.555046 0.000000 9 H 4.183602 4.199920 2.772836 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636039 -0.982936 0.000000 2 6 0 1.120983 0.300243 0.000000 3 7 0 0.000000 1.105489 0.000000 4 6 0 -1.091111 0.281366 -0.000000 5 7 0 -0.742602 -0.986812 -0.000000 6 1 0 -2.103858 0.662192 -0.000000 7 1 0 -0.011876 2.114739 0.000000 8 1 0 2.120718 0.707505 0.000000 9 1 0 1.197758 -1.907216 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7406876 9.3699846 4.7758703 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0125419815 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.85D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000519 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -226.214556330 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208307 0.000000000 -0.000680322 2 6 -0.000067641 -0.000000000 0.000228184 3 7 0.000914284 0.000000000 0.000300753 4 6 -0.000919746 -0.000000000 -0.000171448 5 7 0.000209094 0.000000000 -0.000084110 6 1 -0.000042041 -0.000000000 0.000009953 7 1 -0.000200969 -0.000000000 0.000317507 8 1 0.000010378 0.000000000 0.000036024 9 1 -0.000111667 -0.000000000 0.000043458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919746 RMS 0.000308773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549170 RMS 0.000193665 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.61D-05 DEPred=-5.23D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.0534D+00 6.8698D-02 Trust test= 8.81D-01 RLast= 2.29D-02 DXMaxT set to 6.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01528 0.01572 Eigenvalues --- 0.01669 0.09940 0.15958 0.16007 0.16083 Eigenvalues --- 0.23301 0.29251 0.34791 0.34832 0.34903 Eigenvalues --- 0.36837 0.37506 0.39966 0.41839 0.48830 Eigenvalues --- 0.54001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.82558429D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91264 0.08736 Iteration 1 RMS(Cart)= 0.00072247 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59225 0.00055 0.00037 0.00075 0.00111 2.59336 R2 2.60526 -0.00017 -0.00049 0.00024 -0.00025 2.60501 R3 2.04389 0.00006 -0.00001 0.00020 0.00019 2.04408 R4 2.60825 0.00019 -0.00050 0.00115 0.00064 2.60889 R5 2.03997 0.00002 -0.00003 0.00007 0.00004 2.04001 R6 2.58396 -0.00008 0.00029 -0.00066 -0.00036 2.58359 R7 1.90734 0.00024 -0.00011 0.00070 0.00059 1.90793 R8 2.48535 -0.00005 -0.00033 0.00016 -0.00017 2.48519 R9 2.04465 -0.00004 -0.00001 -0.00010 -0.00011 2.04454 A1 1.93494 -0.00009 0.00019 -0.00070 -0.00051 1.93443 A2 2.23417 -0.00006 -0.00047 -0.00007 -0.00054 2.23363 A3 2.11407 0.00016 0.00028 0.00077 0.00105 2.11513 A4 1.83239 0.00014 0.00007 0.00076 0.00082 1.83322 A5 2.31897 -0.00004 -0.00099 0.00065 -0.00034 2.31863 A6 2.13182 -0.00011 0.00092 -0.00140 -0.00048 2.13134 A7 1.87178 -0.00044 -0.00042 -0.00117 -0.00159 1.87019 A8 2.20549 -0.00006 -0.00011 -0.00071 -0.00082 2.20467 A9 2.20592 0.00050 0.00053 0.00188 0.00240 2.20832 A10 1.94949 0.00055 0.00050 0.00122 0.00173 1.95122 A11 2.13503 -0.00029 -0.00040 -0.00060 -0.00100 2.13403 A12 2.19866 -0.00026 -0.00010 -0.00062 -0.00072 2.19794 A13 1.83618 -0.00016 -0.00035 -0.00011 -0.00045 1.83572 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.412900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046005 -0.000000 0.049475 2 6 0 -0.026949 -0.000000 1.419881 3 7 0 1.285431 0.000000 1.848398 4 6 0 2.074235 0.000000 0.731722 5 7 0 1.358623 0.000000 -0.371637 6 1 0 3.154710 0.000000 0.787707 7 1 0 1.601370 0.000000 2.807323 8 1 0 -0.856326 -0.000000 2.110905 9 1 0 -0.770039 -0.000000 -0.660527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372347 0.000000 3 N 2.184559 1.380568 0.000000 4 C 2.139901 2.211004 1.367179 0.000000 5 N 1.378514 2.264806 2.221241 1.315105 0.000000 6 H 3.195157 3.243855 2.149249 1.081924 2.137757 7 H 3.166210 2.139256 1.009632 2.128784 3.188215 8 H 2.250266 1.079528 2.157784 3.238878 3.327013 9 H 1.081680 2.209137 3.243403 3.166742 2.148176 6 7 8 9 6 H 0.000000 7 H 2.547884 0.000000 8 H 4.223655 2.554460 0.000000 9 H 4.183424 4.201139 2.772775 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635557 -0.983717 -0.000000 2 6 0 1.120640 0.300039 -0.000000 3 7 0 0.000000 1.106347 0.000000 4 6 0 -1.090285 0.281450 0.000000 5 7 0 -0.742953 -0.986959 0.000000 6 1 0 -2.102907 0.662444 0.000000 7 1 0 -0.010277 2.115926 0.000000 8 1 0 2.120512 0.707024 -0.000000 9 1 0 1.197874 -1.907747 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7443714 9.3632368 4.7750014 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9993364577 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.85D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -226.214558638 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089905 0.000000000 0.000106125 2 6 -0.000195050 -0.000000000 -0.000010600 3 7 0.000151424 0.000000000 -0.000051743 4 6 -0.000052930 -0.000000000 -0.000123127 5 7 0.000121838 0.000000000 0.000084980 6 1 0.000034903 0.000000000 -0.000024543 7 1 -0.000126762 -0.000000000 -0.000047507 8 1 -0.000007468 -0.000000000 0.000017265 9 1 -0.000015861 -0.000000000 0.000049150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195050 RMS 0.000073612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148808 RMS 0.000054089 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.31D-06 DEPred=-2.41D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-03 DXNew= 1.0534D+00 1.2949D-02 Trust test= 9.56D-01 RLast= 4.32D-03 DXMaxT set to 6.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01528 0.01572 Eigenvalues --- 0.01668 0.10349 0.13407 0.16025 0.16073 Eigenvalues --- 0.26146 0.28487 0.34788 0.34865 0.34959 Eigenvalues --- 0.37186 0.37900 0.39083 0.44226 0.49568 Eigenvalues --- 0.57224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.87791609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06632 -0.07617 0.00985 Iteration 1 RMS(Cart)= 0.00026790 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.95D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59336 -0.00010 0.00012 -0.00021 -0.00009 2.59327 R2 2.60501 0.00006 -0.00007 0.00021 0.00014 2.60515 R3 2.04408 -0.00002 0.00001 -0.00004 -0.00003 2.04405 R4 2.60889 0.00004 -0.00001 0.00021 0.00019 2.60909 R5 2.04001 0.00002 -0.00000 0.00005 0.00005 2.04006 R6 2.58359 0.00004 0.00001 0.00010 0.00011 2.58371 R7 1.90793 -0.00008 0.00003 -0.00015 -0.00013 1.90780 R8 2.48519 -0.00015 -0.00005 -0.00024 -0.00028 2.48490 R9 2.04454 0.00003 -0.00001 0.00010 0.00009 2.04463 A1 1.93443 0.00008 -0.00001 0.00027 0.00026 1.93469 A2 2.23363 -0.00009 -0.00009 -0.00041 -0.00049 2.23314 A3 2.11513 0.00001 0.00010 0.00013 0.00023 2.11536 A4 1.83322 -0.00011 0.00006 -0.00040 -0.00034 1.83288 A5 2.31863 0.00006 -0.00013 0.00034 0.00020 2.31883 A6 2.13134 0.00004 0.00007 0.00006 0.00013 2.13147 A7 1.87019 0.00007 -0.00015 0.00033 0.00017 1.87036 A8 2.20467 -0.00013 -0.00007 -0.00075 -0.00081 2.20386 A9 2.20832 0.00007 0.00022 0.00042 0.00064 2.20896 A10 1.95122 -0.00004 0.00017 -0.00021 -0.00004 1.95118 A11 2.13403 0.00005 -0.00011 0.00027 0.00016 2.13418 A12 2.19794 -0.00001 -0.00006 -0.00006 -0.00012 2.19782 A13 1.83572 -0.00000 -0.00007 0.00001 -0.00006 1.83566 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.938499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3785 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3806 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3672 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0096 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3151 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8345 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 127.9777 -DE/DX = -0.0001 ! ! A3 A(5,1,9) 121.1878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.0355 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 132.8478 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 122.1166 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.154 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 126.3185 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 126.5275 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 111.7967 -DE/DX = 0.0 ! ! A11 A(3,4,6) 122.2707 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.9326 -DE/DX = 0.0 ! ! A13 A(1,5,4) 105.1793 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046005 -0.000000 0.049475 2 6 0 -0.026949 -0.000000 1.419881 3 7 0 1.285431 0.000000 1.848398 4 6 0 2.074235 0.000000 0.731722 5 7 0 1.358623 0.000000 -0.371637 6 1 0 3.154710 0.000000 0.787707 7 1 0 1.601370 0.000000 2.807323 8 1 0 -0.856326 -0.000000 2.110905 9 1 0 -0.770039 -0.000000 -0.660527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372347 0.000000 3 N 2.184559 1.380568 0.000000 4 C 2.139901 2.211004 1.367179 0.000000 5 N 1.378514 2.264806 2.221241 1.315105 0.000000 6 H 3.195157 3.243855 2.149249 1.081924 2.137757 7 H 3.166210 2.139256 1.009632 2.128784 3.188215 8 H 2.250266 1.079528 2.157784 3.238878 3.327013 9 H 1.081680 2.209137 3.243403 3.166742 2.148176 6 7 8 9 6 H 0.000000 7 H 2.547884 0.000000 8 H 4.223655 2.554460 0.000000 9 H 4.183424 4.201139 2.772775 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635557 -0.983717 0.000000 2 6 0 1.120640 0.300039 0.000000 3 7 0 0.000000 1.106347 -0.000000 4 6 0 -1.090285 0.281450 -0.000000 5 7 0 -0.742953 -0.986959 0.000000 6 1 0 -2.102907 0.662444 -0.000000 7 1 0 -0.010277 2.115926 -0.000000 8 1 0 2.120512 0.707024 0.000000 9 1 0 1.197874 -1.907747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7443714 9.3632368 4.7750014 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.39198 -14.30681 -10.23567 -10.21252 -10.19290 Alpha occ. eigenvalues -- -1.00831 -0.86484 -0.73798 -0.61293 -0.58507 Alpha occ. eigenvalues -- -0.55863 -0.43670 -0.43463 -0.42425 -0.40209 Alpha occ. eigenvalues -- -0.27654 -0.26247 -0.22505 Alpha virt. eigenvalues -- 0.03329 0.07197 0.07540 0.13388 0.15070 Alpha virt. eigenvalues -- 0.17050 0.22210 0.24148 0.30979 0.35040 Alpha virt. eigenvalues -- 0.45751 0.52075 0.54104 0.56117 0.58773 Alpha virt. eigenvalues -- 0.61110 0.63520 0.63884 0.65784 0.67170 Alpha virt. eigenvalues -- 0.75827 0.80283 0.82312 0.83082 0.84190 Alpha virt. eigenvalues -- 0.86196 0.90441 0.91736 0.99648 1.02039 Alpha virt. eigenvalues -- 1.17381 1.23982 1.30501 1.32720 1.36649 Alpha virt. eigenvalues -- 1.39000 1.45504 1.52048 1.55547 1.56996 Alpha virt. eigenvalues -- 1.75231 1.87453 1.98749 2.02932 2.07617 Alpha virt. eigenvalues -- 2.10725 2.20896 2.24639 2.27834 2.29248 Alpha virt. eigenvalues -- 2.33213 2.41324 2.56053 2.59512 2.60804 Alpha virt. eigenvalues -- 2.69463 2.73553 2.95113 2.99643 3.05778 Alpha virt. eigenvalues -- 3.87379 3.99672 4.12797 4.23110 4.37483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815021 0.573537 -0.067890 -0.108270 0.450598 0.006646 2 C 0.573537 4.940682 0.363723 -0.112008 -0.060543 0.004362 3 N -0.067890 0.363723 6.764928 0.364261 -0.079491 -0.059405 4 C -0.108270 -0.112008 0.364261 4.743504 0.533375 0.382008 5 N 0.450598 -0.060543 -0.079491 0.533375 6.650344 -0.038791 6 H 0.006646 0.004362 -0.059405 0.382008 -0.038791 0.550870 7 H 0.006924 -0.028009 0.302512 -0.022333 0.005609 0.000468 8 H -0.030133 0.360692 -0.045959 0.005422 0.004724 -0.000101 9 H 0.384142 -0.060465 0.003997 0.008084 -0.043601 -0.000172 7 8 9 1 C 0.006924 -0.030133 0.384142 2 C -0.028009 0.360692 -0.060465 3 N 0.302512 -0.045959 0.003997 4 C -0.022333 0.005422 0.008084 5 N 0.005609 0.004724 -0.043601 6 H 0.000468 -0.000101 -0.000172 7 H 0.401160 -0.000693 -0.000090 8 H -0.000693 0.554124 0.000114 9 H -0.000090 0.000114 0.572881 Mulliken charges: 1 1 C -0.030576 2 C 0.018030 3 N -0.546676 4 C 0.205957 5 N -0.422224 6 H 0.154115 7 H 0.334452 8 H 0.151810 9 H 0.135111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104536 2 C 0.169840 3 N -0.212224 4 C 0.360072 5 N -0.422224 Electronic spatial extent (au): = 284.7173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= 3.5443 Z= 0.0000 Tot= 3.7163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2047 YY= -25.1088 ZZ= -31.0940 XY= -3.1194 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2645 YY= 2.3604 ZZ= -3.6248 XY= -3.1194 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1769 YYY= 15.9443 ZZZ= 0.0000 XYY= 5.1820 XXY= 5.9922 XXZ= 0.0000 XZZ= -0.9323 YZZ= 0.9738 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8667 YYYY= -137.4161 ZZZZ= -29.9560 XXXY= -2.3785 XXXZ= 0.0000 YYYX= -8.1958 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -56.6597 XXZZ= -37.3385 YYZZ= -34.8226 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.6307 N-N= 1.629993364577D+02 E-N=-8.517947029027D+02 KE= 2.240728724028D+02 Symmetry A' KE= 2.159417676890D+02 Symmetry A" KE= 8.131104713890D+00 B after Tr= 0.029785 0.000000 -0.013047 Rot= 0.999984 -0.000000 -0.005627 0.000000 Ang= -0.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,1,B4,2,A3,3,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.37234679 B2=1.38056753 B3=1.36717851 B4=1.37851396 B5=1.08192438 B6=1.00963153 B7=1.07952756 B8=1.08168033 A1=105.03553416 A2=107.1540285 A3=110.83448626 A4=122.27071135 A5=126.31845072 A6=132.84782203 A7=127.97772526 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H4N2\BESSELMAN\02-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H4N2 imidazole\\0, 1\C,0.0460052683,0.,0.049475125\C,-0.0269491076,0.,1.4198814059\N,1.28 54305122,0.,1.8483979736\C,2.0742349441,0.,0.7317222639\N,1.3586231221 ,0.,-0.3716366291\H,3.1547098461,0.,0.7877074625\H,1.6013698891,0.,2.8 073234897\H,-0.8563260202,0.,2.1109050583\H,-0.770039238,0.,-0.6605274 835\\Version=ES64L-G16RevC.01\State=1-A'\HF=-226.2145586\RMSD=6.305e-0 9\RMSF=7.361e-05\Dipole=0.0039718,0.,1.4620849\Quadrupole=2.3553649,-2 .6949718,0.3396069,0.,2.1281333,0.\PG=CS [SG(C3H4N2)]\\@ The archive entry for this job was punched. ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:27:40 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" ---------------- C3H4N2 imidazole ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0460052683,0.,0.049475125 C,0,-0.0269491076,0.,1.4198814059 N,0,1.2854305122,0.,1.8483979736 C,0,2.0742349441,0.,0.7317222639 N,0,1.3586231221,0.,-0.3716366291 H,0,3.1547098461,0.,0.7877074625 H,0,1.6013698891,0.,2.8073234897 H,0,-0.8563260202,0.,2.1109050583 H,0,-0.770039238,0.,-0.6605274835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3785 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3806 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0795 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3672 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0096 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3151 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.8345 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 127.9777 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 121.1878 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.0355 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 132.8478 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.1166 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.154 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 126.3185 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 126.5275 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.7967 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 122.2707 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 125.9326 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 105.1793 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,1) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046005 -0.000000 0.049475 2 6 0 -0.026949 -0.000000 1.419881 3 7 0 1.285431 0.000000 1.848398 4 6 0 2.074235 0.000000 0.731722 5 7 0 1.358623 0.000000 -0.371637 6 1 0 3.154710 0.000000 0.787707 7 1 0 1.601370 0.000000 2.807323 8 1 0 -0.856326 -0.000000 2.110905 9 1 0 -0.770039 -0.000000 -0.660527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372347 0.000000 3 N 2.184559 1.380568 0.000000 4 C 2.139901 2.211004 1.367179 0.000000 5 N 1.378514 2.264806 2.221241 1.315105 0.000000 6 H 3.195157 3.243855 2.149249 1.081924 2.137757 7 H 3.166210 2.139256 1.009632 2.128784 3.188215 8 H 2.250266 1.079528 2.157784 3.238878 3.327013 9 H 1.081680 2.209137 3.243403 3.166742 2.148176 6 7 8 9 6 H 0.000000 7 H 2.547884 0.000000 8 H 4.223655 2.554460 0.000000 9 H 4.183424 4.201139 2.772775 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635557 -0.983717 0.000000 2 6 0 1.120640 0.300039 -0.000000 3 7 0 0.000000 1.106347 -0.000000 4 6 0 -1.090285 0.281450 0.000000 5 7 0 -0.742953 -0.986959 0.000000 6 1 0 -2.102907 0.662444 0.000000 7 1 0 -0.010277 2.115926 -0.000000 8 1 0 2.120512 0.707024 -0.000000 9 1 0 1.197874 -1.907747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7443714 9.3632368 4.7750014 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9993364577 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.85D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/556645/Gau-9413.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=16958393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -226.214558638 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=16924915. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.90D-15 3.33D-09 XBig12= 4.76D+01 4.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.90D-15 3.33D-09 XBig12= 1.01D+01 8.75D-01. 27 vectors produced by pass 2 Test12= 3.90D-15 3.33D-09 XBig12= 8.12D-02 5.06D-02. 27 vectors produced by pass 3 Test12= 3.90D-15 3.33D-09 XBig12= 1.73D-04 2.60D-03. 27 vectors produced by pass 4 Test12= 3.90D-15 3.33D-09 XBig12= 1.47D-07 8.30D-05. 20 vectors produced by pass 5 Test12= 3.90D-15 3.33D-09 XBig12= 7.82D-11 1.41D-06. 3 vectors produced by pass 6 Test12= 3.90D-15 3.33D-09 XBig12= 4.94D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 37.02 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.39198 -14.30681 -10.23567 -10.21252 -10.19290 Alpha occ. eigenvalues -- -1.00831 -0.86484 -0.73798 -0.61293 -0.58507 Alpha occ. eigenvalues -- -0.55863 -0.43670 -0.43463 -0.42425 -0.40209 Alpha occ. eigenvalues -- -0.27654 -0.26247 -0.22505 Alpha virt. eigenvalues -- 0.03329 0.07197 0.07540 0.13388 0.15070 Alpha virt. eigenvalues -- 0.17050 0.22210 0.24148 0.30979 0.35040 Alpha virt. eigenvalues -- 0.45751 0.52075 0.54104 0.56117 0.58773 Alpha virt. eigenvalues -- 0.61110 0.63520 0.63884 0.65784 0.67170 Alpha virt. eigenvalues -- 0.75827 0.80283 0.82312 0.83082 0.84190 Alpha virt. eigenvalues -- 0.86196 0.90441 0.91736 0.99648 1.02039 Alpha virt. eigenvalues -- 1.17381 1.23982 1.30501 1.32720 1.36649 Alpha virt. eigenvalues -- 1.39000 1.45504 1.52048 1.55547 1.56996 Alpha virt. eigenvalues -- 1.75231 1.87453 1.98749 2.02932 2.07617 Alpha virt. eigenvalues -- 2.10725 2.20896 2.24639 2.27834 2.29248 Alpha virt. eigenvalues -- 2.33213 2.41324 2.56053 2.59512 2.60804 Alpha virt. eigenvalues -- 2.69463 2.73553 2.95113 2.99643 3.05778 Alpha virt. eigenvalues -- 3.87379 3.99672 4.12797 4.23110 4.37483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815021 0.573537 -0.067890 -0.108270 0.450598 0.006646 2 C 0.573537 4.940682 0.363723 -0.112008 -0.060543 0.004362 3 N -0.067890 0.363723 6.764928 0.364261 -0.079491 -0.059405 4 C -0.108270 -0.112008 0.364261 4.743504 0.533375 0.382008 5 N 0.450598 -0.060543 -0.079491 0.533375 6.650345 -0.038791 6 H 0.006646 0.004362 -0.059405 0.382008 -0.038791 0.550870 7 H 0.006924 -0.028009 0.302512 -0.022333 0.005609 0.000468 8 H -0.030133 0.360692 -0.045959 0.005422 0.004724 -0.000101 9 H 0.384142 -0.060465 0.003997 0.008084 -0.043601 -0.000172 7 8 9 1 C 0.006924 -0.030133 0.384142 2 C -0.028009 0.360692 -0.060465 3 N 0.302512 -0.045959 0.003997 4 C -0.022333 0.005422 0.008084 5 N 0.005609 0.004724 -0.043601 6 H 0.000468 -0.000101 -0.000172 7 H 0.401160 -0.000693 -0.000090 8 H -0.000693 0.554124 0.000114 9 H -0.000090 0.000114 0.572881 Mulliken charges: 1 1 C -0.030575 2 C 0.018030 3 N -0.546676 4 C 0.205957 5 N -0.422224 6 H 0.154115 7 H 0.334452 8 H 0.151810 9 H 0.135111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104536 2 C 0.169840 3 N -0.212224 4 C 0.360072 5 N -0.422224 APT charges: 1 1 C 0.079299 2 C 0.030884 3 N -0.320248 4 C 0.239995 5 N -0.428725 6 H 0.053107 7 H 0.231417 8 H 0.069413 9 H 0.044858 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124157 2 C 0.100297 3 N -0.088832 4 C 0.293102 5 N -0.428725 Electronic spatial extent (au): = 284.7173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= 3.5443 Z= -0.0000 Tot= 3.7163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2047 YY= -25.1088 ZZ= -31.0940 XY= -3.1194 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2645 YY= 2.3604 ZZ= -3.6248 XY= -3.1194 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1769 YYY= 15.9443 ZZZ= 0.0000 XYY= 5.1820 XXY= 5.9922 XXZ= 0.0000 XZZ= -0.9323 YZZ= 0.9738 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8667 YYYY= -137.4160 ZZZZ= -29.9560 XXXY= -2.3785 XXXZ= 0.0000 YYYX= -8.1958 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.6597 XXZZ= -37.3385 YYZZ= -34.8226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6307 N-N= 1.629993364577D+02 E-N=-8.517947040756D+02 KE= 2.240728727956D+02 Symmetry A' KE= 2.159417679314D+02 Symmetry A" KE= 8.131104864139D+00 Exact polarizability: 47.666 -1.341 45.913 -0.000 0.000 17.468 Approx polarizability: 75.133 1.584 78.466 -0.000 -0.000 25.943 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.9227 0.0005 0.0009 0.0009 1.5245 13.5240 Low frequencies --- 503.5214 645.0491 683.6889 Diagonal vibrational polarizability: 0.9317890 1.5376356 14.2425046 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 -- 503.5211 645.0491 683.6889 Red. masses -- 1.5406 2.4396 3.0211 Frc consts -- 0.2301 0.5981 0.8320 IR Inten -- 98.9432 13.4635 3.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.20 -0.00 0.00 -0.15 2 6 -0.00 0.00 0.07 0.00 -0.00 0.24 -0.00 0.00 0.02 3 7 0.00 0.00 -0.19 -0.00 -0.00 -0.13 0.00 0.00 0.09 4 6 0.00 -0.00 0.06 -0.00 0.00 0.06 0.00 -0.00 -0.24 5 7 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.00 -0.00 0.28 6 1 0.00 0.00 0.16 -0.00 0.00 0.26 0.00 -0.00 -0.61 7 1 0.00 0.00 0.96 -0.00 -0.00 -0.72 0.00 0.00 0.48 8 1 -0.00 0.00 0.10 0.00 -0.00 0.39 -0.00 0.00 -0.12 9 1 0.00 0.00 -0.10 -0.00 -0.00 -0.38 0.00 0.00 -0.45 4 5 6 A" A" A" Frequencies -- 718.5043 799.5573 856.6024 Red. masses -- 1.2155 1.3301 1.3035 Frc consts -- 0.3697 0.5010 0.5635 IR Inten -- 22.3251 31.1332 5.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.00 0.00 -0.15 2 6 0.00 -0.00 -0.12 0.00 0.00 -0.03 -0.00 0.00 0.06 3 7 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 4 6 -0.00 0.00 0.05 -0.00 0.00 -0.16 0.00 -0.00 0.03 5 7 0.00 0.00 0.03 0.00 0.00 0.04 -0.00 -0.00 0.01 6 1 -0.00 -0.00 -0.28 -0.00 0.00 0.92 0.00 0.00 -0.15 7 1 -0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 0.00 0.09 8 1 0.00 -0.00 0.92 0.00 0.00 0.24 -0.00 -0.00 -0.28 9 1 -0.00 -0.00 0.22 -0.00 -0.00 0.25 0.00 0.00 0.93 7 8 9 A' A' A' Frequencies -- 904.8647 943.9663 1082.7134 Red. masses -- 5.4393 4.6471 1.5884 Frc consts -- 2.6240 2.4398 1.0971 IR Inten -- 8.5993 1.5491 33.9267 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.26 -0.00 -0.04 -0.13 0.00 0.04 -0.08 0.00 2 6 -0.19 -0.16 0.00 -0.27 -0.06 -0.00 -0.12 0.06 -0.00 3 7 -0.12 0.00 0.00 0.02 0.37 0.00 0.03 -0.06 0.00 4 6 -0.15 0.13 -0.00 0.22 -0.04 -0.00 0.10 0.06 -0.00 5 7 0.28 0.28 0.00 0.03 -0.14 0.00 -0.06 -0.05 -0.00 6 1 -0.30 -0.25 -0.00 0.13 -0.31 0.00 0.25 0.43 0.00 7 1 0.38 0.01 0.00 0.03 0.38 -0.00 0.15 -0.06 -0.00 8 1 -0.33 0.19 -0.00 -0.06 -0.59 0.00 -0.39 0.70 0.00 9 1 -0.08 -0.42 0.00 0.29 0.06 -0.00 0.19 0.01 -0.00 10 11 12 A' A' A' Frequencies -- 1106.2939 1157.5401 1171.9861 Red. masses -- 1.5254 1.3556 6.7096 Frc consts -- 1.0999 1.0702 5.4299 IR Inten -- 18.2197 2.3441 5.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 0.08 0.01 -0.00 0.37 -0.21 0.00 2 6 -0.08 -0.01 -0.00 -0.03 -0.07 0.00 0.28 -0.04 -0.00 3 7 0.09 -0.03 0.00 -0.08 -0.06 0.00 -0.06 0.25 0.00 4 6 -0.14 -0.01 0.00 0.03 0.07 -0.00 -0.20 0.02 -0.00 5 7 -0.03 -0.03 -0.00 -0.02 0.04 0.00 -0.34 -0.07 0.00 6 1 -0.15 -0.02 0.00 0.17 0.43 -0.00 -0.27 -0.08 0.00 7 1 0.72 -0.02 -0.00 -0.48 -0.07 0.00 -0.11 0.27 0.00 8 1 0.00 -0.22 0.00 0.12 -0.45 -0.00 0.15 0.38 -0.00 9 1 0.49 0.35 -0.00 0.49 0.26 0.00 0.32 -0.28 -0.00 13 14 15 A' A' A' Frequencies -- 1293.0638 1382.3084 1450.8287 Red. masses -- 1.3802 3.3295 3.0016 Frc consts -- 1.3596 3.7483 3.7226 IR Inten -- 0.4966 8.2929 15.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.24 0.10 0.00 -0.02 -0.14 -0.00 2 6 -0.01 0.06 0.00 -0.16 0.07 -0.00 -0.09 0.15 -0.00 3 7 -0.01 0.04 0.00 0.02 -0.07 -0.00 0.28 -0.00 -0.00 4 6 -0.10 -0.01 0.00 0.13 -0.17 0.00 -0.15 -0.09 0.00 5 7 0.07 -0.09 0.00 -0.17 0.15 0.00 0.01 0.08 -0.00 6 1 0.17 0.75 -0.00 0.14 -0.20 -0.00 -0.12 0.05 0.00 7 1 0.16 0.05 0.00 0.15 -0.09 0.00 -0.88 -0.01 0.00 8 1 0.13 -0.28 -0.00 0.03 -0.45 0.00 -0.00 -0.07 0.00 9 1 -0.41 -0.28 -0.00 -0.60 -0.39 -0.00 0.19 -0.03 0.00 16 17 18 A' A' A' Frequencies -- 1519.6077 1575.6524 3262.6664 Red. masses -- 3.1759 3.2443 1.0920 Frc consts -- 4.3210 4.7456 6.8487 IR Inten -- 18.8036 13.0828 8.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.00 0.13 0.21 -0.00 0.04 -0.07 0.00 2 6 -0.02 0.25 0.00 -0.11 -0.19 0.00 -0.02 -0.01 -0.00 3 7 -0.03 -0.12 0.00 0.12 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.05 0.28 0.00 -0.06 0.20 0.00 0.02 -0.00 -0.00 5 7 -0.02 -0.12 -0.00 0.02 -0.17 -0.00 -0.00 0.00 -0.00 6 1 -0.26 -0.56 -0.00 -0.25 -0.25 0.00 -0.18 0.07 0.00 7 1 0.11 -0.13 0.00 -0.57 -0.01 -0.00 -0.00 -0.01 -0.00 8 1 0.31 -0.52 -0.00 -0.30 0.15 0.00 0.29 0.11 0.00 9 1 -0.01 -0.19 0.00 -0.48 -0.12 0.00 -0.48 0.79 -0.00 19 20 21 A' A' A' Frequencies -- 3267.8088 3294.9747 3650.6958 Red. masses -- 1.0964 1.1034 1.0813 Frc consts -- 6.8980 7.0584 8.4908 IR Inten -- 2.2532 2.7667 43.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.01 0.03 0.00 0.00 0.00 0.00 2 6 -0.01 -0.00 0.00 -0.08 -0.04 -0.00 -0.00 0.00 -0.00 3 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.00 4 6 -0.08 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 0.91 -0.34 0.00 -0.05 0.02 0.00 -0.01 0.00 0.00 7 1 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.01 1.00 -0.00 8 1 0.11 0.04 0.00 0.87 0.36 0.00 0.01 0.00 0.00 9 1 -0.08 0.14 -0.00 0.16 -0.28 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 185.208581 192.747578 377.956159 X 0.467458 0.884015 0.000000 Y 0.884015 -0.467458 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46766 0.44936 0.22916 Rotational constants (GHZ): 9.74437 9.36324 4.77500 Zero-point vibrational energy 187047.5 (Joules/Mol) 44.70542 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 724.45 928.08 983.68 1033.77 1150.38 (Kelvin) 1232.46 1301.90 1358.16 1557.78 1591.71 1665.44 1686.23 1860.43 1988.83 2087.42 2186.38 2267.01 4694.25 4701.65 4740.73 5252.54 Zero-point correction= 0.071243 (Hartree/Particle) Thermal correction to Energy= 0.075022 Thermal correction to Enthalpy= 0.075967 Thermal correction to Gibbs Free Energy= 0.044961 Sum of electronic and zero-point Energies= -226.143316 Sum of electronic and thermal Energies= -226.139536 Sum of electronic and thermal Enthalpies= -226.138592 Sum of electronic and thermal Free Energies= -226.169598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.077 13.454 65.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.115 Vibrational 45.300 7.493 2.571 Vibration 1 0.859 1.242 0.649 Q Log10(Q) Ln(Q) Total Bot 0.208619D-20 -20.680647 -47.618948 Total V=0 0.122646D+13 12.088653 27.835153 Vib (Bot) 0.227450D-32 -32.643114 -75.163547 Vib (Bot) 1 0.325386D+00 -0.487602 -1.122744 Vib (V=0) 0.133717D+01 0.126186 0.290555 Vib (V=0) 1 0.109655D+01 0.040030 0.092172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220585D+08 7.343576 16.909208 Rotational 0.415807D+05 4.618891 10.635390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089881 0.000000000 0.000106124 2 6 -0.000195073 -0.000000000 -0.000010601 3 7 0.000151463 0.000000000 -0.000051742 4 6 -0.000052903 -0.000000000 -0.000123096 5 7 0.000121848 0.000000000 0.000084963 6 1 0.000034883 0.000000000 -0.000024546 7 1 -0.000126768 -0.000000000 -0.000047514 8 1 -0.000007468 -0.000000000 0.000017265 9 1 -0.000015862 -0.000000000 0.000049147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195073 RMS 0.000073613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148788 RMS 0.000054089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00482 0.01050 0.01953 0.02712 0.05926 Eigenvalues --- 0.06184 0.09900 0.10565 0.11149 0.11980 Eigenvalues --- 0.23136 0.24576 0.34801 0.37388 0.37673 Eigenvalues --- 0.38066 0.41210 0.44813 0.47326 0.48037 Eigenvalues --- 0.58164 Angle between quadratic step and forces= 38.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031481 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.21D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59336 -0.00010 0.00000 -0.00019 -0.00019 2.59317 R2 2.60501 0.00006 0.00000 0.00008 0.00008 2.60510 R3 2.04408 -0.00002 0.00000 -0.00004 -0.00004 2.04404 R4 2.60889 0.00004 0.00000 0.00021 0.00021 2.60911 R5 2.04001 0.00002 0.00000 0.00003 0.00003 2.04004 R6 2.58359 0.00004 0.00000 0.00004 0.00004 2.58363 R7 1.90793 -0.00008 0.00000 -0.00017 -0.00017 1.90776 R8 2.48519 -0.00015 0.00000 -0.00023 -0.00023 2.48496 R9 2.04454 0.00003 0.00000 0.00009 0.00009 2.04463 A1 1.93443 0.00008 0.00000 0.00023 0.00023 1.93465 A2 2.23363 -0.00009 0.00000 -0.00048 -0.00048 2.23315 A3 2.11513 0.00001 0.00000 0.00025 0.00025 2.11538 A4 1.83322 -0.00011 0.00000 -0.00029 -0.00029 1.83292 A5 2.31863 0.00006 0.00000 0.00031 0.00031 2.31894 A6 2.13134 0.00004 0.00000 -0.00002 -0.00002 2.13132 A7 1.87019 0.00007 0.00000 0.00017 0.00017 1.87036 A8 2.20467 -0.00013 0.00000 -0.00101 -0.00101 2.20366 A9 2.20832 0.00007 0.00000 0.00084 0.00084 2.20916 A10 1.95122 -0.00004 0.00000 -0.00009 -0.00009 1.95113 A11 2.13403 0.00005 0.00000 0.00023 0.00023 2.13425 A12 2.19794 -0.00001 0.00000 -0.00014 -0.00014 2.19780 A13 1.83572 -0.00000 0.00000 -0.00002 -0.00002 1.83571 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.095122D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3785 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3806 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3672 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0096 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3151 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8345 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 127.9777 -DE/DX = -0.0001 ! ! A3 A(5,1,9) 121.1878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.0355 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 132.8478 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 122.1166 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.154 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 126.3185 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 126.5275 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 111.7967 -DE/DX = 0.0 ! ! A11 A(3,4,6) 122.2707 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.9326 -DE/DX = 0.0 ! ! A13 A(1,5,4) 105.1793 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146209D+01 0.371626D+01 0.123961D+02 x 0.397205D-02 0.100959D-01 0.336764D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.146209D+01 0.371625D+01 0.123961D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.370154D+02 0.548512D+01 0.610302D+01 aniso 0.294529D+02 0.436447D+01 0.485613D+01 xx 0.482796D+02 0.715430D+01 0.796024D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.174675D+02 0.258842D+01 0.288000D+01 zx 0.588358D+00 0.871857D-01 0.970072D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.452991D+02 0.671264D+01 0.746882D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.08668304 -0.00000000 0.09373027 6 -0.05821564 -0.00000000 2.68303873 7 2.41961335 0.00000000 3.49955220 6 3.91596498 0.00000000 1.39339829 7 2.56932404 0.00000000 -0.69531395 1 5.95747168 0.00000000 1.50474153 1 3.01172710 0.00000000 5.31327408 1 -1.62905265 -0.00000000 3.98462151 1 -1.45176688 -0.00000000 -1.25216466 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146209D+01 0.371626D+01 0.123961D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.146209D+01 0.371626D+01 0.123961D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.370154D+02 0.548512D+01 0.610302D+01 aniso 0.294529D+02 0.436447D+01 0.485613D+01 xx 0.482764D+02 0.715383D+01 0.795971D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.174675D+02 0.258842D+01 0.288000D+01 zx 0.596447D+00 0.883843D-01 0.983408D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.453024D+02 0.671312D+01 0.746935D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H4N2\BESSELMAN\02-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H4N2 imidazole\\0,1\C,0.0460052683,0.,0.049475125\C,-0.026949107 6,0.,1.4198814059\N,1.2854305122,0.,1.8483979736\C,2.0742349441,0.,0.7 317222639\N,1.3586231221,0.,-0.3716366291\H,3.1547098461,0.,0.78770746 25\H,1.6013698891,0.,2.8073234897\H,-0.8563260202,0.,2.1109050583\H,-0 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.19451547\\-0.00008988,0.,-0.00010612,0.00019507,0.,0.00001060,-0.0001 5146,0.,0.00005174,0.00005290,0.,0.00012310,-0.00012185,0.,-0.00008496 ,-0.00003488,0.,0.00002455,0.00012677,0.,0.00004751,0.00000747,0.,-0.0 0001727,0.00001586,0.,-0.00004915\\\@ The archive entry for this job was punched. ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 2 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:27:53 2021.