Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350771/Gau-12450.inp" -scrdir="/scratch/webmo-13362/350771/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12451. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=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=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------ 2H-123-triazole (1-prot) ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 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 1.07 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(4,5) 1.4245 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,6) 1.07 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(3,4,5) 108.0 estimate D2E/DX2 ! ! A9 A(3,4,7) 132.0 estimate D2E/DX2 ! ! A10 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A12 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 132.0 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(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D15 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 7 0 2.192080 0.000000 0.712250 5 7 0 1.354780 0.000000 -0.440195 6 1 0 1.577246 0.000000 -1.486813 7 1 0 3.256219 0.000000 0.600405 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 N 2.304889 2.304889 1.424500 0.000000 5 N 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 2.167560 3.311109 3.358883 2.283396 1.070000 7 H 3.311109 3.358883 2.283396 1.070000 2.167560 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 2.678699 0.000000 8 H 4.278155 4.417690 0.000000 9 H 2.691380 4.353564 2.514500 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 1.006946 0.649793 0.000000 2 6 0 1.006946 -0.774707 0.000000 3 7 0 -0.347834 -1.214902 0.000000 4 7 0 -1.185134 -0.062457 0.000000 5 7 0 -0.347834 1.089988 0.000000 6 1 0 -0.570299 2.136606 0.000000 7 1 0 -2.249272 0.049388 0.000000 8 1 0 1.950914 -1.319707 0.000000 9 1 0 1.950914 1.194793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9018015 8.2759689 4.2887424 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 165.4517902722 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.006946 0.649793 0.000000 2 C 2 1.9255 1.100 1.006946 -0.774707 0.000000 3 N 3 1.8300 1.100 -0.347834 -1.214902 0.000000 4 N 4 1.8300 1.100 -1.185134 -0.062457 0.000000 5 N 5 1.8300 1.100 -0.347834 1.089988 0.000000 6 H 6 1.4430 1.100 -0.570299 2.136606 0.000000 7 H 7 1.4430 1.100 -2.249272 0.049388 0.000000 8 H 8 1.4430 1.100 1.950914 -1.319707 0.000000 9 H 9 1.4430 1.100 1.950914 1.194793 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 3.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") 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=9946947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2386992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 666. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 781 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 6.28D-09 for 867 797. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 191. Iteration 2 A*A^-1 deviation from orthogonality is 7.02D-15 for 614 26. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 29. Iteration 2 A^-1*A deviation from orthogonality is 5.72D-16 for 698 270. Error on total polarization charges = 0.00216 SCF Done: E(RHF) = -241.120561448 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0087 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3879181550D-01 E2= -0.1046536371D+00 alpha-beta T2 = 0.2071040064D+00 E2= -0.5660421376D+00 beta-beta T2 = 0.3879181550D-01 E2= -0.1046536371D+00 ANorm= 0.1133440619D+01 E2 = -0.7753494117D+00 EUMP2 = -0.24189591085972D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9360250. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.39D-03 Max=1.51D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.59D-03 Max=2.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-03 Max=3.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.75D-04 Max=5.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.52D-04 Max=1.33D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.77D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-05 Max=3.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.94D-06 Max=7.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.15D-06 Max=3.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.78D-07 Max=6.15D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.68D-08 Max=1.51D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=1.83D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.30D-09 Max=4.20D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.46D-10 Max=4.98D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.79D-11 Max=9.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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 -- -15.77548 -15.75700 -15.73076 -11.37912 -11.34449 Alpha occ. eigenvalues -- -1.44784 -1.23684 -1.15431 -0.95517 -0.87082 Alpha occ. eigenvalues -- -0.83972 -0.71466 -0.68144 -0.67871 -0.65662 Alpha occ. eigenvalues -- -0.54263 -0.47340 -0.43156 Alpha virt. eigenvalues -- 0.02078 0.14892 0.16676 0.18254 0.24371 Alpha virt. eigenvalues -- 0.25481 0.29689 0.30746 0.37314 0.47704 Alpha virt. eigenvalues -- 0.51385 0.69484 0.71768 0.72298 0.75506 Alpha virt. eigenvalues -- 0.78871 0.80508 0.80738 0.83554 0.87332 Alpha virt. eigenvalues -- 0.95719 0.97856 0.99951 1.00445 1.00586 Alpha virt. eigenvalues -- 1.04003 1.10313 1.12212 1.16437 1.19314 Alpha virt. eigenvalues -- 1.34798 1.43369 1.46929 1.52563 1.53776 Alpha virt. eigenvalues -- 1.55298 1.68881 1.70760 1.72980 1.80496 Alpha virt. eigenvalues -- 1.90479 2.00900 2.14269 2.19187 2.21327 Alpha virt. eigenvalues -- 2.24909 2.40307 2.41757 2.42231 2.43391 Alpha virt. eigenvalues -- 2.51493 2.55341 2.72816 2.85014 2.87343 Alpha virt. eigenvalues -- 2.90681 2.95948 3.11653 3.13346 3.22161 Alpha virt. eigenvalues -- 3.86342 4.13430 4.29889 4.45200 4.68386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804995 0.498527 -0.044360 -0.092846 0.385121 -0.012051 2 C 0.498527 4.876777 0.424137 -0.092408 -0.050367 0.001780 3 N -0.044360 0.424137 6.622105 0.293796 -0.093516 0.000855 4 N -0.092846 -0.092408 0.293796 6.608378 0.220841 -0.006633 5 N 0.385121 -0.050367 -0.093516 0.220841 6.763656 0.280394 6 H -0.012051 0.001780 0.000855 -0.006633 0.280394 0.204768 7 H 0.001544 0.001249 -0.009312 0.288439 -0.019660 0.000024 8 H -0.029142 0.372371 -0.013117 0.001344 0.001494 -0.000025 9 H 0.354925 -0.020810 0.002135 0.001174 -0.013649 0.000166 7 8 9 1 C 0.001544 -0.029142 0.354925 2 C 0.001249 0.372371 -0.020810 3 N -0.009312 -0.013117 0.002135 4 N 0.288439 0.001344 0.001174 5 N -0.019660 0.001494 -0.013649 6 H 0.000024 -0.000025 0.000166 7 H 0.197520 -0.000010 -0.000006 8 H -0.000010 0.334821 0.001199 9 H -0.000006 0.001199 0.319776 Mulliken charges: 1 1 C 0.133287 2 C -0.011256 3 N -0.182721 4 N -0.222085 5 N -0.474314 6 H 0.530722 7 H 0.540211 8 H 0.331064 9 H 0.355091 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488379 2 C 0.319808 3 N -0.182721 4 N 0.318126 5 N 0.056408 Electronic spatial extent (au): = 291.2518 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1172 Y= 4.9316 Z= 0.0000 Tot= 4.9330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6388 YY= -19.3598 ZZ= -30.1889 XY= -3.2648 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0904 YY= 0.3694 ZZ= -10.4598 XY= -3.2648 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9798 YYY= 27.9693 ZZZ= 0.0000 XYY= 2.2564 XXY= 4.0513 XXZ= 0.0000 XZZ= -1.2944 YZZ= 1.1215 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.9800 YYYY= -124.4186 ZZZZ= -28.3249 XXXY= -1.0440 XXXZ= 0.0000 YYYX= -14.8057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4257 XXZZ= -36.1920 YYZZ= -33.9974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0150 N-N= 1.654517902722D+02 E-N=-8.845466177416D+02 KE= 2.390425519571D+02 Symmetry A' KE= 2.304112742148D+02 Symmetry A" KE= 8.631277742302D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.044934938 0.000000000 0.032800357 2 6 0.070950325 0.000000000 -0.055911489 3 7 0.004272738 0.000000000 -0.031114865 4 7 -0.092404219 0.000000000 -0.027337800 5 7 -0.040638073 0.000000000 0.037167483 6 1 0.012255076 0.000000000 0.035028241 7 1 -0.032049851 0.000000000 0.012271394 8 1 0.015995285 0.000000000 0.014405826 9 1 0.016683782 0.000000000 -0.017309147 ------------------------------------------------------------------- Cartesian Forces: Max 0.092404219 RMS 0.032292926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082159802 RMS 0.028877409 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 --- 0.00971 0.01110 0.01144 0.01477 0.01507 Eigenvalues --- 0.01623 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22908 0.34813 0.34813 0.37230 Eigenvalues --- 0.37230 0.37388 0.38193 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-7.56234064D-02 EMin= 9.70716849D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.06660349 RMS(Int)= 0.00155591 Iteration 2 RMS(Cart)= 0.00156603 RMS(Int)= 0.00026586 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00026586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026586 ClnCor: largest displacement from symmetrization is 7.20D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03191 0.00000 -0.04105 -0.04156 2.65036 R2 2.69191 -0.08216 0.00000 -0.11221 -0.11231 2.57961 R3 2.05980 -0.00579 0.00000 -0.00926 -0.00926 2.05054 R4 2.69191 -0.06124 0.00000 -0.08288 -0.08309 2.60882 R5 2.05980 -0.00665 0.00000 -0.01063 -0.01063 2.04917 R6 2.69191 -0.07513 0.00000 -0.10510 -0.10471 2.58721 R7 2.69191 -0.07609 0.00000 -0.10681 -0.10636 2.58555 R8 2.02201 -0.03315 0.00000 -0.05012 -0.05012 1.97188 R9 2.02201 -0.03171 0.00000 -0.04794 -0.04794 1.97406 A1 1.88496 -0.01516 0.00000 -0.03081 -0.03138 1.85357 A2 2.09440 0.03160 0.00000 0.08443 0.08472 2.17911 A3 2.30383 -0.01644 0.00000 -0.05362 -0.05333 2.25050 A4 1.88496 0.01780 0.00000 0.04568 0.04504 1.93000 A5 2.09440 0.01220 0.00000 0.03780 0.03812 2.13252 A6 2.30383 -0.03000 0.00000 -0.08348 -0.08316 2.22067 A7 1.88496 -0.03290 0.00000 -0.07189 -0.07167 1.81329 A8 1.88496 0.03341 0.00000 0.06837 0.06907 1.95402 A9 2.30383 -0.02564 0.00000 -0.05987 -0.06022 2.24361 A10 2.09440 -0.00777 0.00000 -0.00850 -0.00885 2.08555 A11 1.88496 -0.00314 0.00000 -0.01134 -0.01106 1.87389 A12 2.09440 0.02104 0.00000 0.06163 0.06149 2.15588 A13 2.30383 -0.01790 0.00000 -0.05028 -0.05043 2.25341 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.082160 0.000450 NO RMS Force 0.028877 0.000300 NO Maximum Displacement 0.217449 0.001800 NO RMS Displacement 0.066864 0.001200 NO Predicted change in Energy=-3.728002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015667 0.000000 -0.003412 2 6 0 0.053310 0.000000 1.398592 3 7 0 1.358290 0.000000 1.849019 4 7 0 2.102677 0.000000 0.699975 5 7 0 1.315826 0.000000 -0.419345 6 1 0 1.599959 0.000000 -1.424590 7 1 0 3.141149 0.000000 0.597910 8 1 0 -0.848607 0.000000 2.000601 9 1 0 -0.891103 0.000000 -0.599408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402510 0.000000 3 N 2.287824 1.380528 0.000000 4 N 2.202355 2.165173 1.369092 0.000000 5 N 1.365069 2.213333 2.268761 1.368215 0.000000 6 H 2.128316 3.219081 3.282517 2.183232 1.044629 7 H 3.182802 3.189960 2.178040 1.043475 2.089645 8 H 2.182439 1.084375 2.212097 3.225168 3.246676 9 H 1.085100 2.209960 3.324841 3.263605 2.214262 6 7 8 9 6 H 0.000000 7 H 2.542789 0.000000 8 H 4.210393 4.229148 0.000000 9 H 2.624179 4.206261 2.600357 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.598360 1.011476 0.000000 2 6 0 0.800019 0.903914 0.000000 3 7 0 1.184760 -0.421919 0.000000 4 7 0 0.000000 -1.108036 0.000000 5 7 0 -1.078658 -0.266306 0.000000 6 1 0 -2.096830 -0.499920 0.000000 7 1 0 -0.153761 -2.140121 0.000000 8 1 0 1.446287 1.774664 0.000000 9 1 0 -1.148362 1.946859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2602892 9.0580217 4.5790194 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 170.8835656261 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.598360 1.011476 0.000000 2 C 2 1.9255 1.100 0.800019 0.903914 0.000000 3 N 3 1.8300 1.100 1.184760 -0.421919 0.000000 4 N 4 1.8300 1.100 0.000000 -1.108036 0.000000 5 N 5 1.8300 1.100 -1.078658 -0.266306 0.000000 6 H 6 1.4430 1.100 -2.096830 -0.499920 0.000000 7 H 7 1.4430 1.100 -0.153761 -2.140121 0.000000 8 H 8 1.4430 1.100 1.446287 1.774664 0.000000 9 H 9 1.4430 1.100 -1.148362 1.946859 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.74D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.726237 0.000000 0.000000 -0.687445 Ang= -86.86 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9955687. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2408448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 862 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 294. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-13 for 765 724. Error on total polarization charges = 0.00210 SCF Done: E(RHF) = -241.175157180 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0061 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3645378568D-01 E2= -0.1029203063D+00 alpha-beta T2 = 0.1928903527D+00 E2= -0.5527782441D+00 beta-beta T2 = 0.3645378568D-01 E2= -0.1029203063D+00 ANorm= 0.1125076853D+01 E2 = -0.7586188568D+00 EUMP2 = -0.24193377603706D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9362379. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.16D-03 Max=1.13D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.07D-03 Max=1.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-03 Max=2.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.78D-04 Max=4.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-04 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=3.07D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.12D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=5.08D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-07 Max=3.58D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.18D-07 Max=1.40D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.21D-08 Max=6.58D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.13D-08 Max=1.02D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.92D-09 Max=2.15D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.09D-10 Max=2.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=4.09D-11 Max=2.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.011161570 0.000000000 0.020052254 2 6 0.022295735 0.000000000 -0.019263730 3 7 0.000698061 0.000000000 -0.034830385 4 7 -0.030002314 0.000000000 -0.015131547 5 7 -0.020452746 0.000000000 0.020733411 6 1 0.010656820 0.000000000 0.019354642 7 1 -0.015514598 0.000000000 0.009390784 8 1 0.010180496 0.000000000 0.009500497 9 1 0.010976978 0.000000000 -0.009805927 ------------------------------------------------------------------- Cartesian Forces: Max 0.034830385 RMS 0.014673497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041106166 RMS 0.013647712 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= -3.79D-02 DEPred=-3.73D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00971 0.01102 0.01163 0.01484 0.01524 Eigenvalues --- 0.01639 0.14109 0.16000 0.16000 0.16062 Eigenvalues --- 0.21935 0.26167 0.34030 0.34817 0.34917 Eigenvalues --- 0.37150 0.37230 0.38086 0.41015 0.41790 Eigenvalues --- 0.46569 RFO step: Lambda=-8.65586738D-03 EMin= 9.70716849D-03 Quartic linear search produced a step of 0.62592. Iteration 1 RMS(Cart)= 0.06683123 RMS(Int)= 0.00298600 Iteration 2 RMS(Cart)= 0.00307943 RMS(Int)= 0.00027823 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00027822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027822 ClnCor: largest displacement from symmetrization is 6.07D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65036 -0.01409 -0.02601 -0.00560 -0.03214 2.61822 R2 2.57961 -0.02659 -0.07030 0.01517 -0.05527 2.52434 R3 2.05054 -0.00378 -0.00580 -0.00724 -0.01303 2.03751 R4 2.60882 -0.02786 -0.05201 -0.01933 -0.07151 2.53731 R5 2.04917 -0.00318 -0.00665 -0.00303 -0.00969 2.03948 R6 2.58721 -0.04111 -0.06554 -0.05399 -0.11908 2.46813 R7 2.58555 -0.03924 -0.06657 -0.04519 -0.11132 2.47423 R8 1.97188 -0.01637 -0.03137 -0.01683 -0.04820 1.92368 R9 1.97406 -0.01573 -0.03001 -0.01641 -0.04642 1.92764 A1 1.85357 -0.00902 -0.01964 -0.01018 -0.03047 1.82310 A2 2.17911 0.01916 0.05303 0.04552 0.09888 2.27799 A3 2.25050 -0.01013 -0.03338 -0.03535 -0.06841 2.18209 A4 1.93000 -0.00106 0.02819 -0.05042 -0.02287 1.90713 A5 2.13252 0.01435 0.02386 0.06990 0.09407 2.22659 A6 2.22067 -0.01329 -0.05205 -0.01947 -0.07121 2.14947 A7 1.81329 -0.00077 -0.04486 0.07609 0.03157 1.84486 A8 1.95402 0.00719 0.04323 -0.05139 -0.00744 1.94659 A9 2.24361 -0.01138 -0.03769 -0.01177 -0.04982 2.19379 A10 2.08555 0.00419 -0.00554 0.06316 0.05726 2.14281 A11 1.87389 0.00367 -0.00692 0.03590 0.02920 1.90310 A12 2.15588 0.01354 0.03849 0.04850 0.08688 2.24276 A13 2.25341 -0.01721 -0.03156 -0.08440 -0.11608 2.13733 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041106 0.000450 NO RMS Force 0.013648 0.000300 NO Maximum Displacement 0.163941 0.001800 NO RMS Displacement 0.067327 0.001200 NO Predicted change in Energy=-1.437961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001072 0.000000 -0.001804 2 6 0 0.063166 0.000000 1.382304 3 7 0 1.349211 0.000000 1.768177 4 7 0 2.049132 0.000000 0.665474 5 7 0 1.278354 0.000000 -0.392915 6 1 0 1.651806 0.000000 -1.342157 7 1 0 3.065421 0.000000 0.607048 8 1 0 -0.761853 0.000000 2.078092 9 1 0 -0.849139 0.000000 -0.664876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385501 0.000000 3 N 2.224930 1.342687 0.000000 4 N 2.154022 2.111375 1.306079 0.000000 5 N 1.335821 2.151298 2.162253 1.309307 0.000000 6 H 2.126374 3.153801 3.125019 2.046570 1.020062 7 H 3.124250 3.100735 2.072100 1.017967 2.047811 8 H 2.215406 1.079249 2.133691 3.145970 3.204422 9 H 1.078204 2.241260 3.279099 3.189014 2.144806 6 7 8 9 6 H 0.000000 7 H 2.407843 0.000000 8 H 4.186150 4.100244 0.000000 9 H 2.591030 4.116014 2.744357 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -1.115782 -0.329651 0.000000 2 6 0 -0.667016 0.981158 0.000000 3 7 0 0.675643 0.989860 0.000000 4 7 0 1.037274 -0.265156 0.000000 5 7 0 0.000000 -1.064122 0.000000 6 1 0 0.091481 -2.080074 0.000000 7 1 0 1.996134 -0.606981 0.000000 8 1 0 -1.263113 1.880851 0.000000 9 1 0 -2.118132 -0.726914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7621972 9.6607457 4.8556032 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 175.9825394323 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.115782 -0.329651 0.000000 2 C 2 1.9255 1.100 -0.667016 0.981158 0.000000 3 N 3 1.8300 1.100 0.675643 0.989860 0.000000 4 N 4 1.8300 1.100 1.037274 -0.265156 0.000000 5 N 5 1.8300 1.100 0.000000 -1.064122 0.000000 6 H 6 1.4430 1.100 0.091481 -2.080074 0.000000 7 H 7 1.4430 1.100 1.996134 -0.606981 0.000000 8 H 8 1.4430 1.100 -1.263113 1.880851 0.000000 9 H 9 1.4430 1.100 -2.118132 -0.726914 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.787724 0.000000 0.000000 -0.616028 Ang= -76.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9930953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2339067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 684 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-13 for 748 658. Error on total polarization charges = 0.00199 SCF Done: E(RHF) = -241.202018884 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3441326303D-01 E2= -0.1012459501D+00 alpha-beta T2 = 0.1804905022D+00 E2= -0.5402518746D+00 beta-beta T2 = 0.3441326303D-01 E2= -0.1012459501D+00 ANorm= 0.1117728513D+01 E2 = -0.7427437747D+00 EUMP2 = -0.24194476265874D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9360250. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.26D-03 Max=9.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.11D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.64D-04 Max=3.28D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.77D-05 Max=7.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.82D-06 Max=7.45D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=3.60D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.82D-07 Max=5.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=1.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-08 Max=7.29D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.55D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.33D-09 Max=6.11D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.12D-09 Max=1.21D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-10 Max=1.68D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.12D-11 Max=1.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 -0.011062788 0.000000000 0.004641260 2 6 -0.004353666 0.000000000 -0.003261447 3 7 0.006015556 0.000000000 0.023706887 4 7 0.001623556 0.000000000 0.002009928 5 7 -0.004250988 0.000000000 -0.025514610 6 1 0.002773289 0.000000000 -0.001795356 7 1 0.003260696 0.000000000 0.002451503 8 1 0.002754737 0.000000000 0.002794408 9 1 0.003239607 0.000000000 -0.005032573 ------------------------------------------------------------------- Cartesian Forces: Max 0.025514610 RMS 0.007518468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017833471 RMS 0.005191990 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= -1.10D-02 DEPred=-1.44D-02 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4407D-01 Trust test= 7.64D-01 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00971 0.01102 0.01196 0.01477 0.01547 Eigenvalues --- 0.01660 0.13502 0.16000 0.16022 0.16090 Eigenvalues --- 0.22146 0.27233 0.34785 0.34817 0.36933 Eigenvalues --- 0.37106 0.37233 0.38352 0.41756 0.42917 Eigenvalues --- 0.55793 RFO step: Lambda=-2.63952353D-03 EMin= 9.70716849D-03 Quartic linear search produced a step of -0.10898. Iteration 1 RMS(Cart)= 0.01988136 RMS(Int)= 0.00023928 Iteration 2 RMS(Cart)= 0.00028206 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000918 ClnCor: largest displacement from symmetrization is 2.45D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61822 0.00990 0.00350 0.01509 0.01861 2.63682 R2 2.52434 0.00671 0.00602 0.00566 0.01170 2.53604 R3 2.03751 0.00053 0.00142 -0.00079 0.00063 2.03814 R4 2.53731 0.00795 0.00779 0.00444 0.01223 2.54954 R5 2.03948 -0.00031 0.00106 -0.00243 -0.00137 2.03811 R6 2.46813 0.01102 0.01298 0.00459 0.01755 2.48568 R7 2.47423 0.01783 0.01213 0.02119 0.03332 2.50755 R8 1.92368 0.00312 0.00525 -0.00050 0.00475 1.92843 R9 1.92764 0.00269 0.00506 -0.00125 0.00381 1.93145 A1 1.82310 0.00160 0.00332 -0.00065 0.00270 1.82580 A2 2.27799 0.00521 -0.01077 0.05026 0.03948 2.31746 A3 2.18209 -0.00681 0.00745 -0.04962 -0.04218 2.13992 A4 1.90713 0.00606 0.00249 0.01769 0.02019 1.92732 A5 2.22659 0.00103 -0.01025 0.02991 0.01965 2.24624 A6 2.14947 -0.00709 0.00776 -0.04760 -0.03984 2.10963 A7 1.84486 -0.00764 -0.00344 -0.02510 -0.02857 1.81629 A8 1.94659 0.00632 0.00081 0.02708 0.02787 1.97446 A9 2.19379 -0.00563 0.00543 -0.03739 -0.03195 2.16184 A10 2.14281 -0.00069 -0.00624 0.01031 0.00408 2.14689 A11 1.90310 -0.00634 -0.00318 -0.01902 -0.02219 1.88091 A12 2.24276 0.00496 -0.00947 0.03892 0.02945 2.27221 A13 2.13733 0.00137 0.01265 -0.01991 -0.00726 2.13007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017833 0.000450 NO RMS Force 0.005192 0.000300 NO Maximum Displacement 0.056476 0.001800 NO RMS Displacement 0.019870 0.001200 NO Predicted change in Energy=-1.475606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010732 0.000000 -0.005960 2 6 0 0.064484 0.000000 1.387358 3 7 0 1.352346 0.000000 1.789397 4 7 0 2.037718 0.000000 0.666700 5 7 0 1.267746 0.000000 -0.413996 6 1 0 1.658665 0.000000 -1.358362 7 1 0 3.057259 0.000000 0.622875 8 1 0 -0.739652 0.000000 2.106091 9 1 0 -0.840667 0.000000 -0.694762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395347 0.000000 3 N 2.254172 1.349157 0.000000 4 N 2.156066 2.100715 1.315364 0.000000 5 N 1.342013 2.166268 2.205017 1.326937 0.000000 6 H 2.148459 3.174963 3.162628 2.060232 1.022079 7 H 3.131773 3.088873 2.065793 1.020482 2.068201 8 H 2.234297 1.078523 2.115833 3.128199 3.221876 9 H 1.078536 2.270358 3.313662 3.184130 2.127025 6 7 8 9 6 H 0.000000 7 H 2.425152 0.000000 8 H 4.213592 4.076329 0.000000 9 H 2.585929 4.114607 2.802674 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.598897 1.007488 0.000000 2 6 0 0.790836 0.882441 0.000000 3 7 0 1.146513 -0.418989 0.000000 4 7 0 0.000000 -1.063730 0.000000 5 7 0 -1.052439 -0.255564 0.000000 6 1 0 -2.010194 -0.612425 0.000000 7 1 0 -0.080296 -2.081048 0.000000 8 1 0 1.537894 1.660331 0.000000 9 1 0 -1.257547 1.861549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7696434 9.4018403 4.7911068 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 174.8461217066 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.598897 1.007488 0.000000 2 C 2 1.9255 1.100 0.790836 0.882441 0.000000 3 N 3 1.8300 1.100 1.146513 -0.418989 0.000000 4 N 4 1.8300 1.100 0.000000 -1.063730 0.000000 5 N 5 1.8300 1.100 -1.052439 -0.255564 0.000000 6 H 6 1.4430 1.100 -2.010194 -0.612425 0.000000 7 H 7 1.4430 1.100 -0.080296 -2.081048 0.000000 8 H 8 1.4430 1.100 1.537894 1.660331 0.000000 9 H 9 1.4430 1.100 -1.257547 1.861549 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.31D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.788951 0.000000 0.000000 0.614456 Ang= 75.82 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=9948325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2386992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 804 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-14 for 876 835. Error on total polarization charges = 0.00184 SCF Done: E(RHF) = -241.199913458 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0040 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3485124535D-01 E2= -0.1016050631D+00 alpha-beta T2 = 0.1830649311D+00 E2= -0.5428821804D+00 beta-beta T2 = 0.3485124535D-01 E2= -0.1016050631D+00 ANorm= 0.1119270933D+01 E2 = -0.7460923066D+00 EUMP2 = -0.24194600576511D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9360250. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.47D-03 Max=9.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.50D-04 Max=1.79D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-04 Max=3.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.27D-05 Max=8.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.19D-05 Max=2.40D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.82D-06 Max=8.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.34D-06 Max=3.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.44D-07 Max=6.93D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.16D-07 Max=1.80D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.64D-08 Max=9.04D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.08D-08 Max=2.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.48D-09 Max=8.01D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.26D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.94D-10 Max=1.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.42D-11 Max=1.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 -0.003673103 0.000000000 0.006656188 2 6 -0.005204755 0.000000000 -0.003189817 3 7 -0.000491412 0.000000000 -0.002147795 4 7 0.006283091 0.000000000 -0.003932742 5 7 0.001027805 0.000000000 0.004388632 6 1 0.001055167 0.000000000 -0.000634314 7 1 0.001141696 0.000000000 -0.000332540 8 1 -0.000491631 0.000000000 0.000264949 9 1 0.000353141 0.000000000 -0.001072561 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656188 RMS 0.002579782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004738039 RMS 0.001936489 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.24D-03 DEPred=-1.48D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2669D-01 Trust test= 8.42D-01 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00971 0.01100 0.01203 0.01482 0.01558 Eigenvalues --- 0.01667 0.10754 0.16015 0.16071 0.16082 Eigenvalues --- 0.22250 0.31628 0.34812 0.34842 0.36781 Eigenvalues --- 0.37223 0.37268 0.38312 0.41742 0.52483 Eigenvalues --- 0.55153 RFO step: Lambda=-2.71694602D-04 EMin= 9.70716849D-03 Quartic linear search produced a step of -0.12248. Iteration 1 RMS(Cart)= 0.00523453 RMS(Int)= 0.00002406 Iteration 2 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 5.60D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63682 -0.00474 -0.00228 -0.00696 -0.00924 2.62758 R2 2.53604 0.00466 -0.00143 0.00862 0.00719 2.54323 R3 2.03814 0.00042 -0.00008 0.00112 0.00105 2.03918 R4 2.54954 0.00372 -0.00150 0.00896 0.00746 2.55700 R5 2.03811 0.00055 0.00017 0.00087 0.00104 2.03915 R6 2.48568 0.00219 -0.00215 0.00749 0.00534 2.49102 R7 2.50755 -0.00234 -0.00408 0.00090 -0.00318 2.50437 R8 1.92843 0.00115 -0.00058 0.00285 0.00227 1.93070 R9 1.93145 0.00099 -0.00047 0.00232 0.00186 1.93331 A1 1.82580 0.00048 -0.00033 0.00093 0.00060 1.82641 A2 2.31746 0.00089 -0.00484 0.01520 0.01037 2.32783 A3 2.13992 -0.00137 0.00517 -0.01613 -0.01097 2.12895 A4 1.92732 -0.00231 -0.00247 -0.00208 -0.00456 1.92276 A5 2.24624 0.00096 -0.00241 0.00687 0.00447 2.25071 A6 2.10963 0.00135 0.00488 -0.00480 0.00009 2.10971 A7 1.81629 0.00379 0.00350 0.00477 0.00826 1.82455 A8 1.97446 -0.00472 -0.00341 -0.00825 -0.01166 1.96280 A9 2.16184 0.00258 0.00391 0.00177 0.00568 2.16752 A10 2.14689 0.00214 -0.00050 0.00649 0.00599 2.15287 A11 1.88091 0.00276 0.00272 0.00463 0.00735 1.88826 A12 2.27221 -0.00062 -0.00361 0.00555 0.00194 2.27415 A13 2.13007 -0.00214 0.00089 -0.01018 -0.00929 2.12077 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004738 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.012980 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-1.611966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015491 0.000000 -0.001099 2 6 0 0.058454 0.000000 1.387390 3 7 0 1.351619 0.000000 1.785654 4 7 0 2.043443 0.000000 0.663602 5 7 0 1.266663 0.000000 -0.410135 6 1 0 1.659907 0.000000 -1.354599 7 1 0 3.064128 0.000000 0.618453 8 1 0 -0.743395 0.000000 2.109496 9 1 0 -0.838158 0.000000 -0.699421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390456 0.000000 3 N 2.249772 1.353104 0.000000 4 N 2.163571 2.112830 1.318189 0.000000 5 N 1.345819 2.165840 2.197432 1.325254 0.000000 6 H 2.153816 3.175399 3.155350 2.054321 1.023061 7 H 3.141321 3.102473 2.072449 1.021682 2.070959 8 H 2.232590 1.079073 2.119895 3.139598 3.223177 9 H 1.079090 2.271275 3.312208 3.187704 2.124608 6 7 8 9 6 H 0.000000 7 H 2.421729 0.000000 8 H 4.216138 4.089063 0.000000 9 H 2.582555 4.118814 2.810516 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.597388 1.009300 0.000000 2 6 0 0.787961 0.890238 0.000000 3 7 0 1.143958 -0.415195 0.000000 4 7 0 0.000000 -1.070163 0.000000 5 7 0 -1.047906 -0.258873 0.000000 6 1 0 -2.004660 -0.621193 0.000000 7 1 0 -0.078320 -2.088839 0.000000 8 1 0 1.535764 1.668177 0.000000 9 1 0 -1.268586 1.854243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6871129 9.4562281 4.7851391 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 174.7178886266 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.597388 1.009300 0.000000 2 C 2 1.9255 1.100 0.787961 0.890238 0.000000 3 N 3 1.8300 1.100 1.143958 -0.415195 0.000000 4 N 4 1.8300 1.100 0.000000 -1.070163 0.000000 5 N 5 1.8300 1.100 -1.047906 -0.258873 0.000000 6 H 6 1.4430 1.100 -2.004660 -0.621193 0.000000 7 H 7 1.4430 1.100 -0.078320 -2.088839 0.000000 8 H 8 1.4430 1.100 1.535764 1.668177 0.000000 9 H 9 1.4430 1.100 -1.268586 1.854243 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.30D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001311 Ang= -0.15 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=9960015. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2419212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 860 476. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 130. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-14 for 654 626. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -241.199519097 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0041 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3492115126D-01 E2= -0.1016771716D+00 alpha-beta T2 = 0.1834462522D+00 E2= -0.5432871023D+00 beta-beta T2 = 0.3492115126D-01 E2= -0.1016771716D+00 ANorm= 0.1119503709D+01 E2 = -0.7466414455D+00 EUMP2 = -0.24194616054298D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9370303. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.45D-03 Max=9.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.55D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.85D-04 Max=3.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.36D-05 Max=8.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.82D-06 Max=9.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.36D-06 Max=3.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.42D-07 Max=6.93D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.15D-07 Max=1.83D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.58D-08 Max=8.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.08D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.52D-09 Max=8.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-10 Max=2.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.48D-11 Max=1.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 -0.000083037 0.000000000 0.001017706 2 6 0.000478166 0.000000000 -0.000513434 3 7 0.000094910 0.000000000 -0.000157506 4 7 -0.001389627 0.000000000 -0.000213111 5 7 0.000863933 0.000000000 0.000413501 6 1 -0.000287897 0.000000000 -0.000291902 7 1 0.000162687 0.000000000 -0.000076986 8 1 0.000018043 0.000000000 0.000098410 9 1 0.000142821 0.000000000 -0.000276678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389627 RMS 0.000420316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745319 RMS 0.000222344 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.55D-04 DEPred=-1.61D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.4270D+00 9.1372D-02 Trust test= 9.60D-01 RLast= 3.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00971 0.01101 0.01205 0.01481 0.01561 Eigenvalues --- 0.01669 0.10551 0.15818 0.16016 0.16169 Eigenvalues --- 0.22389 0.32153 0.34797 0.34842 0.36874 Eigenvalues --- 0.37074 0.37230 0.38623 0.41766 0.51430 Eigenvalues --- 0.57556 RFO step: Lambda=-6.25737531D-06 EMin= 9.70716849D-03 Quartic linear search produced a step of -0.01091. Iteration 1 RMS(Cart)= 0.00096127 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.14D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62758 -0.00049 0.00010 -0.00131 -0.00121 2.62637 R2 2.54323 -0.00011 -0.00008 0.00039 0.00031 2.54354 R3 2.03918 0.00008 -0.00001 0.00025 0.00024 2.03943 R4 2.55700 -0.00034 -0.00008 -0.00036 -0.00045 2.55655 R5 2.03915 0.00006 -0.00001 0.00020 0.00019 2.03934 R6 2.49102 -0.00033 -0.00006 -0.00050 -0.00056 2.49046 R7 2.50437 -0.00075 0.00003 -0.00166 -0.00162 2.50275 R8 1.93070 0.00016 -0.00002 0.00058 0.00055 1.93125 R9 1.93331 0.00016 -0.00002 0.00055 0.00053 1.93383 A1 1.82641 0.00008 -0.00001 0.00054 0.00053 1.82693 A2 2.32783 0.00033 -0.00011 0.00266 0.00255 2.33037 A3 2.12895 -0.00041 0.00012 -0.00319 -0.00307 2.12588 A4 1.92276 0.00001 0.00005 -0.00027 -0.00022 1.92254 A5 2.25071 0.00001 -0.00005 0.00053 0.00048 2.25119 A6 2.10971 -0.00003 0.00000 -0.00026 -0.00026 2.10945 A7 1.82455 -0.00020 -0.00009 -0.00025 -0.00034 1.82421 A8 1.96280 0.00035 0.00013 0.00080 0.00093 1.96373 A9 2.16752 -0.00017 -0.00006 -0.00057 -0.00063 2.16689 A10 2.15287 -0.00018 -0.00007 -0.00024 -0.00030 2.15257 A11 1.88826 -0.00024 -0.00008 -0.00082 -0.00090 1.88737 A12 2.27415 -0.00019 -0.00002 -0.00110 -0.00112 2.27302 A13 2.12077 0.00043 0.00010 0.00192 0.00202 2.12280 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-3.158012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015293 0.000000 -0.000212 2 6 0 0.058513 0.000000 1.387641 3 7 0 1.351512 0.000000 1.785644 4 7 0 2.042634 0.000000 0.663507 5 7 0 1.266833 0.000000 -0.409879 6 1 0 1.658693 0.000000 -1.355220 7 1 0 3.063616 0.000000 0.618490 8 1 0 -0.743115 0.000000 2.110142 9 1 0 -0.836224 0.000000 -0.700771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389814 0.000000 3 N 2.248875 1.352868 0.000000 4 N 2.162311 2.112133 1.317892 0.000000 5 N 1.345984 2.165898 2.197155 1.324396 0.000000 6 H 2.153666 3.175510 3.155850 2.054914 1.023340 7 H 3.140457 3.101973 2.072088 1.021974 2.070259 8 H 2.232335 1.079173 2.119614 3.138973 3.223413 9 H 1.079218 2.272008 3.311865 3.185762 2.123080 6 7 8 9 6 H 0.000000 7 H 2.422672 0.000000 8 H 4.216327 4.088548 0.000000 9 H 2.579325 4.116941 2.812454 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.596925 1.008854 0.000000 2 6 0 0.787822 0.890274 0.000000 3 7 0 1.143867 -0.414902 0.000000 4 7 0 0.000000 -1.069431 0.000000 5 7 0 -1.047776 -0.259376 0.000000 6 1 0 -2.005278 -0.620507 0.000000 7 1 0 -0.077961 -2.088427 0.000000 8 1 0 1.535830 1.668155 0.000000 9 1 0 -1.270611 1.851978 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6950231 9.4577377 4.7874553 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 174.7571228391 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.596925 1.008854 0.000000 2 C 2 1.9255 1.100 0.787822 0.890274 0.000000 3 N 3 1.8300 1.100 1.143867 -0.414902 0.000000 4 N 4 1.8300 1.100 0.000000 -1.069431 0.000000 5 N 5 1.8300 1.100 -1.047776 -0.259376 0.000000 6 H 6 1.4430 1.100 -2.005278 -0.620507 0.000000 7 H 7 1.4430 1.100 -0.077961 -2.088427 0.000000 8 H 8 1.4430 1.100 1.535830 1.668155 0.000000 9 H 9 1.4430 1.100 -1.270611 1.851978 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.30D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 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=9963949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2430000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 6.29D-15 for 861 477. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 653. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-14 for 639 628. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -241.199566402 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0041 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3491299976D-01 E2= -0.1016770609D+00 alpha-beta T2 = 0.1833889006D+00 E2= -0.5432430640D+00 beta-beta T2 = 0.3491299976D-01 E2= -0.1016770609D+00 ANorm= 0.1119470813D+01 E2 = -0.7465971859D+00 EUMP2 = -0.24194616358768D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9378033. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.44D-03 Max=9.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.53D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.35D-05 Max=8.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.81D-06 Max=9.04D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.36D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=6.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=1.84D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.49D-08 Max=8.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-10 Max=1.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.49D-11 Max=1.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 -0.000295291 0.000000000 -0.000016178 2 6 0.000096242 0.000000000 -0.000061993 3 7 0.000164570 0.000000000 0.000003887 4 7 0.000094617 0.000000000 0.000063190 5 7 0.000197324 0.000000000 0.000043332 6 1 -0.000226409 0.000000000 -0.000002016 7 1 -0.000088560 0.000000000 -0.000049406 8 1 0.000047186 0.000000000 0.000014736 9 1 0.000010320 0.000000000 0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295291 RMS 0.000095363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186536 RMS 0.000059621 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 2 3 4 5 6 DE= -3.04D-06 DEPred=-3.16D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-03 DXNew= 1.4270D+00 1.6311D-02 Trust test= 9.64D-01 RLast= 5.44D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00971 0.01101 0.01204 0.01481 0.01561 Eigenvalues --- 0.01669 0.10208 0.12755 0.16023 0.16111 Eigenvalues --- 0.24361 0.31842 0.34802 0.34859 0.36879 Eigenvalues --- 0.37229 0.37996 0.39176 0.42865 0.51727 Eigenvalues --- 0.59970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.97636304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06998 -0.06998 Iteration 1 RMS(Cart)= 0.00042172 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.25D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62637 -0.00003 -0.00008 -0.00014 -0.00022 2.62615 R2 2.54354 0.00005 0.00002 0.00019 0.00021 2.54375 R3 2.03943 0.00000 0.00002 0.00000 0.00002 2.03944 R4 2.55655 0.00010 -0.00003 0.00027 0.00024 2.55679 R5 2.03934 -0.00002 0.00001 -0.00005 -0.00004 2.03930 R6 2.49046 -0.00008 -0.00004 -0.00020 -0.00024 2.49021 R7 2.50275 0.00006 -0.00011 0.00010 -0.00002 2.50273 R8 1.93125 -0.00009 0.00004 -0.00023 -0.00020 1.93105 R9 1.93383 -0.00009 0.00004 -0.00021 -0.00018 1.93366 A1 1.82693 -0.00011 0.00004 -0.00050 -0.00047 1.82647 A2 2.33037 0.00012 0.00018 0.00081 0.00099 2.33136 A3 2.12588 -0.00001 -0.00022 -0.00031 -0.00052 2.12535 A4 1.92254 0.00009 -0.00002 0.00039 0.00038 1.92292 A5 2.25119 -0.00007 0.00003 -0.00035 -0.00032 2.25087 A6 2.10945 -0.00002 -0.00002 -0.00004 -0.00006 2.10940 A7 1.82421 -0.00003 -0.00002 -0.00014 -0.00016 1.82405 A8 1.96373 -0.00002 0.00007 -0.00014 -0.00007 1.96365 A9 2.16689 0.00000 -0.00004 0.00000 -0.00005 2.16684 A10 2.15257 0.00002 -0.00002 0.00014 0.00012 2.15269 A11 1.88737 0.00008 -0.00006 0.00039 0.00032 1.88769 A12 2.27302 -0.00019 -0.00008 -0.00122 -0.00130 2.27172 A13 2.12280 0.00011 0.00014 0.00084 0.00098 2.12377 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001913 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-3.549490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015445 0.000000 -0.000173 2 6 0 0.058692 0.000000 1.387546 3 7 0 1.351758 0.000000 1.785762 4 7 0 2.042782 0.000000 0.663715 5 7 0 1.266877 0.000000 -0.409586 6 1 0 1.657681 0.000000 -1.355263 7 1 0 3.063661 0.000000 0.618722 8 1 0 -0.742978 0.000000 2.109970 9 1 0 -0.835860 0.000000 -0.701351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389697 0.000000 3 N 2.249179 1.352996 0.000000 4 N 2.162647 2.112000 1.317764 0.000000 5 N 1.346094 2.165501 2.196988 1.324388 0.000000 6 H 2.153049 3.174865 3.155888 2.055377 1.023247 7 H 3.140688 3.101762 2.071857 1.021870 2.070229 8 H 2.232041 1.079153 2.119677 3.138807 3.222992 9 H 1.079227 2.272380 3.312311 3.185903 2.122882 6 7 8 9 6 H 0.000000 7 H 2.423509 0.000000 8 H 4.215567 4.088314 0.000000 9 H 2.577857 4.116898 2.812854 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.596864 1.009145 0.000000 2 6 0 0.787724 0.890093 0.000000 3 7 0 1.143843 -0.415195 0.000000 4 7 0 0.000000 -1.069508 0.000000 5 7 0 -1.047603 -0.259241 0.000000 6 1 0 -2.005444 -0.619206 0.000000 7 1 0 -0.078040 -2.088393 0.000000 8 1 0 1.535739 1.667939 0.000000 9 1 0 -1.271097 1.851843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6941507 9.4589373 4.7875499 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 174.7592113860 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.596864 1.009145 0.000000 2 C 2 1.9255 1.100 0.787724 0.890093 0.000000 3 N 3 1.8300 1.100 1.143843 -0.415195 0.000000 4 N 4 1.8300 1.100 0.000000 -1.069508 0.000000 5 N 5 1.8300 1.100 -1.047603 -0.259241 0.000000 6 H 6 1.4430 1.100 -2.005444 -0.619206 0.000000 7 H 7 1.4430 1.100 -0.078040 -2.088393 0.000000 8 H 8 1.4430 1.100 1.535739 1.667939 0.000000 9 H 9 1.4430 1.100 -1.271097 1.851843 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.30D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 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=9963949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2430000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 577 393. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 5.70D-14 for 652 628. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -241.199565122 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0041 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3491341330D-01 E2= -0.1016780494D+00 alpha-beta T2 = 0.1833883040D+00 E2= -0.5432428240D+00 beta-beta T2 = 0.3491341330D-01 E2= -0.1016780494D+00 ANorm= 0.1119470915D+01 E2 = -0.7465989228D+00 EUMP2 = -0.24194616404517D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9378033. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.44D-03 Max=9.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.53D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.35D-05 Max=8.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.81D-06 Max=9.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.36D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=6.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-07 Max=1.83D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.49D-08 Max=8.79D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-10 Max=1.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.49D-11 Max=1.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.000008606 0.000000000 -0.000026702 2 6 0.000006691 0.000000000 0.000155321 3 7 -0.000053374 0.000000000 0.000010185 4 7 0.000026680 0.000000000 -0.000107642 5 7 0.000051576 0.000000000 -0.000041983 6 1 -0.000066154 0.000000000 -0.000023446 7 1 0.000005049 0.000000000 -0.000076059 8 1 0.000049197 0.000000000 0.000046310 9 1 -0.000028272 0.000000000 0.000064017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155321 RMS 0.000049001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096549 RMS 0.000027237 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.57D-07 DEPred=-3.55D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.19D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00971 0.01101 0.01204 0.01481 0.01561 Eigenvalues --- 0.01669 0.09929 0.11291 0.16059 0.16123 Eigenvalues --- 0.26573 0.32207 0.34836 0.34867 0.36911 Eigenvalues --- 0.37232 0.38115 0.39251 0.50651 0.51642 Eigenvalues --- 0.59164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.24798412D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86341 0.15614 -0.01956 Iteration 1 RMS(Cart)= 0.00007637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62615 0.00008 0.00001 0.00014 0.00015 2.62630 R2 2.54375 0.00003 -0.00002 0.00007 0.00005 2.54380 R3 2.03944 -0.00001 0.00000 -0.00004 -0.00003 2.03941 R4 2.55679 -0.00004 -0.00004 -0.00004 -0.00008 2.55671 R5 2.03930 0.00000 0.00001 -0.00002 -0.00001 2.03930 R6 2.49021 0.00010 0.00002 0.00015 0.00018 2.49039 R7 2.50273 -0.00003 -0.00003 -0.00004 -0.00007 2.50266 R8 1.93105 0.00000 0.00004 -0.00006 -0.00002 1.93103 R9 1.93366 0.00000 0.00003 -0.00007 -0.00003 1.93362 A1 1.82647 0.00004 0.00007 0.00005 0.00012 1.82659 A2 2.33136 -0.00003 -0.00009 -0.00002 -0.00011 2.33126 A3 2.12535 -0.00001 0.00001 -0.00003 -0.00001 2.12534 A4 1.92292 -0.00005 -0.00006 -0.00008 -0.00014 1.92278 A5 2.25087 0.00002 0.00005 -0.00002 0.00004 2.25091 A6 2.10940 0.00002 0.00000 0.00010 0.00010 2.10950 A7 1.82405 0.00003 0.00002 0.00006 0.00008 1.82413 A8 1.96365 0.00000 0.00003 -0.00001 0.00002 1.96367 A9 2.16684 0.00001 -0.00001 0.00007 0.00007 2.16691 A10 2.15269 -0.00001 -0.00002 -0.00006 -0.00008 2.15261 A11 1.88769 -0.00003 -0.00006 -0.00002 -0.00008 1.88761 A12 2.27172 0.00000 0.00016 -0.00026 -0.00011 2.27161 A13 2.12377 0.00003 -0.00009 0.00028 0.00018 2.12396 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.334762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3461 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.353 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0792 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3178 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3244 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0219 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0232 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.649 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.5773 -DE/DX = 0.0 ! ! A3 A(5,1,9) 121.7737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1749 -DE/DX = 0.0 ! ! A5 A(1,2,8) 128.9655 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.5104 -DE/DX = 0.0 ! ! A8 A(3,4,5) 112.5091 -DE/DX = 0.0 ! ! A9 A(3,4,7) 124.1508 -DE/DX = 0.0 ! ! A10 A(5,4,7) 123.3402 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.1567 -DE/DX = 0.0 ! ! A12 A(1,5,6) 130.16 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -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(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015445 0.000000 -0.000173 2 6 0 0.058692 0.000000 1.387546 3 7 0 1.351758 0.000000 1.785762 4 7 0 2.042782 0.000000 0.663715 5 7 0 1.266877 0.000000 -0.409586 6 1 0 1.657681 0.000000 -1.355263 7 1 0 3.063661 0.000000 0.618722 8 1 0 -0.742978 0.000000 2.109970 9 1 0 -0.835860 0.000000 -0.701351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389697 0.000000 3 N 2.249179 1.352996 0.000000 4 N 2.162647 2.112000 1.317764 0.000000 5 N 1.346094 2.165501 2.196988 1.324388 0.000000 6 H 2.153049 3.174865 3.155888 2.055377 1.023247 7 H 3.140688 3.101762 2.071857 1.021870 2.070229 8 H 2.232041 1.079153 2.119677 3.138807 3.222992 9 H 1.079227 2.272380 3.312311 3.185903 2.122882 6 7 8 9 6 H 0.000000 7 H 2.423509 0.000000 8 H 4.215567 4.088314 0.000000 9 H 2.577857 4.116898 2.812854 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.596864 1.009145 0.000000 2 6 0 0.787724 0.890093 0.000000 3 7 0 1.143843 -0.415195 0.000000 4 7 0 0.000000 -1.069508 0.000000 5 7 0 -1.047603 -0.259241 0.000000 6 1 0 -2.005444 -0.619206 0.000000 7 1 0 -0.078040 -2.088393 0.000000 8 1 0 1.535739 1.667939 0.000000 9 1 0 -1.271097 1.851843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6941507 9.4589373 4.7875499 ********************************************************************** 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 -- -15.76988 -15.75453 -15.70248 -11.36080 -11.32216 Alpha occ. eigenvalues -- -1.53981 -1.29308 -1.18287 -0.95374 -0.91857 Alpha occ. eigenvalues -- -0.89070 -0.73220 -0.72920 -0.69717 -0.66426 Alpha occ. eigenvalues -- -0.55646 -0.49483 -0.43639 Alpha virt. eigenvalues -- 0.05774 0.16799 0.18600 0.22346 0.26675 Alpha virt. eigenvalues -- 0.28407 0.33305 0.34132 0.40331 0.51884 Alpha virt. eigenvalues -- 0.58066 0.67764 0.71694 0.73436 0.79118 Alpha virt. eigenvalues -- 0.79853 0.80309 0.82235 0.85805 0.86074 Alpha virt. eigenvalues -- 0.95490 0.97357 1.01217 1.01935 1.03277 Alpha virt. eigenvalues -- 1.03935 1.10953 1.13407 1.16491 1.19820 Alpha virt. eigenvalues -- 1.37143 1.48261 1.49269 1.51680 1.52689 Alpha virt. eigenvalues -- 1.56438 1.66178 1.74040 1.76448 1.85899 Alpha virt. eigenvalues -- 1.92991 2.08925 2.23762 2.27182 2.33302 Alpha virt. eigenvalues -- 2.39487 2.45587 2.47596 2.53719 2.57494 Alpha virt. eigenvalues -- 2.59122 2.65936 2.85577 2.86320 2.92494 Alpha virt. eigenvalues -- 2.96298 2.98345 3.23470 3.27312 3.35420 Alpha virt. eigenvalues -- 3.92637 4.17806 4.35557 4.46450 4.70489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783507 0.547552 -0.040516 -0.115312 0.384045 -0.008230 2 C 0.547552 4.852807 0.450639 -0.131416 -0.059635 0.002003 3 N -0.040516 0.450639 6.602250 0.327184 -0.108741 0.001412 4 N -0.115312 -0.131416 0.327184 6.536951 0.248547 -0.014673 5 N 0.384045 -0.059635 -0.108741 0.248547 6.691075 0.294641 6 H -0.008230 0.002003 0.001412 -0.014673 0.294641 0.205762 7 H 0.001691 0.002752 -0.017905 0.309255 -0.022913 -0.000181 8 H -0.021408 0.383237 -0.025201 0.002998 0.001457 -0.000027 9 H 0.362638 -0.010438 0.001811 0.001775 -0.022676 -0.000086 7 8 9 1 C 0.001691 -0.021408 0.362638 2 C 0.002752 0.383237 -0.010438 3 N -0.017905 -0.025201 0.001811 4 N 0.309255 0.002998 0.001775 5 N -0.022913 0.001457 -0.022676 6 H -0.000181 -0.000027 -0.000086 7 H 0.210184 -0.000025 -0.000012 8 H -0.000025 0.351160 0.000502 9 H -0.000012 0.000502 0.316822 Mulliken charges: 1 1 C 0.106035 2 C -0.037499 3 N -0.190932 4 N -0.165310 5 N -0.405799 6 H 0.519379 7 H 0.517154 8 H 0.307309 9 H 0.349663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.455698 2 C 0.269810 3 N -0.190932 4 N 0.351844 5 N 0.113580 Electronic spatial extent (au): = 267.6213 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9395 Y= -0.7772 Z= 0.0000 Tot= 5.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0248 YY= -12.8650 ZZ= -29.2742 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3632 YY= 7.5230 ZZ= -8.8862 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6235 YYY= -11.9685 ZZZ= 0.0000 XYY= -5.6743 XXY= 2.7549 XXZ= 0.0000 XZZ= -1.2856 YZZ= -1.8655 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2507 YYYY= -89.3424 ZZZZ= -26.8928 XXXY= 16.4084 XXXZ= 0.0000 YYYX= 0.3851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.0823 XXZZ= -31.6218 YYZZ= -31.6992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2925 N-N= 1.747592113860D+02 E-N=-9.036423329375D+02 KE= 2.402119331268D+02 Symmetry A' KE= 2.314578174568D+02 Symmetry A" KE= 8.754115670035D+00 B after Tr= 0.081582 0.000000 0.010236 Rot= 0.999969 0.000000 0.007900 0.000000 Ang= 0.91 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.38969731 B2=1.35299555 B3=1.31776427 B4=1.34609382 B5=1.02324663 B6=1.02186986 B7=1.07915272 B8=1.07922706 A1=110.17491748 A2=104.51035161 A3=104.6489512 A4=130.16000131 A5=123.34015924 A6=128.96554956 A7=133.57731229 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H4N3(1+)\ZDANOVSKAIA\21-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\2H-123-triazole (1-prot)\\1,1\C,-0.025505243,0.,0.0151347277 \C,0.0486314644,0.,1.402853127\N,1.3416978516,0.,1.8010694876\N,2.0327 212438,0.,0.679022545\N,1.2568166069,0.,-0.3942785732\H,1.6476208371,0 .,-1.3399559567\H,3.0536001095,0.,0.6340297382\H,-0.7530380384,0.,2.12 5277238\H,-0.8459200261,0.,-0.6860433041\\Version=EM64L-G09RevD.01\Sta te=1-A'\HF=-241.1995651\MP2=-241.946164\RMSD=8.168e-09\RMSF=4.900e-05\ Dipole=0.5246,0.,-1.9454285\PG=CS [SG(C2H4N3)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 2 minutes 10.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 07:54:23 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.chk" ------------------------ 2H-123-triazole (1-prot) ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0154448016,0.,-0.0001727308 C,0,0.0586919057,0.,1.3875456685 N,0,1.351758293,0.,1.7857620292 N,0,2.0427816851,0.,0.6637150865 N,0,1.2668770482,0.,-0.4095860317 H,0,1.6576812784,0.,-1.3552634152 H,0,3.0636605509,0.,0.6187222797 H,0,-0.742977597,0.,2.1099697795 H,0,-0.8358595847,0.,-0.7013507626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3461 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0792 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.353 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0792 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3178 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3244 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0219 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0232 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.649 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 133.5773 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 121.7737 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1749 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 128.9655 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8595 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 104.5104 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 112.5091 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 124.1508 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 123.3402 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 108.1567 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 130.16 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 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(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015445 0.000000 -0.000173 2 6 0 0.058692 0.000000 1.387546 3 7 0 1.351758 0.000000 1.785762 4 7 0 2.042782 0.000000 0.663715 5 7 0 1.266877 0.000000 -0.409586 6 1 0 1.657681 0.000000 -1.355263 7 1 0 3.063661 0.000000 0.618722 8 1 0 -0.742978 0.000000 2.109970 9 1 0 -0.835860 0.000000 -0.701351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389697 0.000000 3 N 2.249179 1.352996 0.000000 4 N 2.162647 2.112000 1.317764 0.000000 5 N 1.346094 2.165501 2.196988 1.324388 0.000000 6 H 2.153049 3.174865 3.155888 2.055377 1.023247 7 H 3.140688 3.101762 2.071857 1.021870 2.070229 8 H 2.232041 1.079153 2.119677 3.138807 3.222992 9 H 1.079227 2.272380 3.312311 3.185903 2.122882 6 7 8 9 6 H 0.000000 7 H 2.423509 0.000000 8 H 4.215567 4.088314 0.000000 9 H 2.577857 4.116898 2.812854 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] 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 -0.596864 1.009145 0.000000 2 6 0 0.787724 0.890093 0.000000 3 7 0 1.143843 -0.415195 0.000000 4 7 0 0.000000 -1.069508 0.000000 5 7 0 -1.047603 -0.259241 0.000000 6 1 0 -2.005444 -0.619206 0.000000 7 1 0 -0.078040 -2.088393 0.000000 8 1 0 1.535739 1.667939 0.000000 9 1 0 -1.271097 1.851843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6941507 9.4589373 4.7875499 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 174.7592113860 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 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.596864 1.009145 0.000000 2 C 2 1.9255 1.100 0.787724 0.890093 0.000000 3 N 3 1.8300 1.100 1.143843 -0.415195 0.000000 4 N 4 1.8300 1.100 0.000000 -1.069508 0.000000 5 N 5 1.8300 1.100 -1.047603 -0.259241 0.000000 6 H 6 1.4430 1.100 -2.005444 -0.619206 0.000000 7 H 7 1.4430 1.100 -0.078040 -2.088393 0.000000 8 H 8 1.4430 1.100 1.535739 1.667939 0.000000 9 H 9 1.4430 1.100 -1.271097 1.851843 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.30D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/350771/Gau-12451.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=9963949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2430000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 579 65. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 6.25D-14 for 640 628. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -241.199565122 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0041 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 1687140 words. Estimated scratch disk usage= 14835175 words. Actual scratch disk usage= 14103015 words. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3491341341D-01 E2= -0.1016780496D+00 alpha-beta T2 = 0.1833883048D+00 E2= -0.5432428250D+00 beta-beta T2 = 0.3491341341D-01 E2= -0.1016780496D+00 ANorm= 0.1119470916D+01 E2 = -0.7465989243D+00 EUMP2 = -0.24194616404667D+03 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9378033. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 3.90D-15 3.33D-09 XBig12= 1.45D+01 2.56D+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= 8.76D-01 3.28D-01. 27 vectors produced by pass 2 Test12= 3.90D-15 3.33D-09 XBig12= 1.30D-02 3.09D-02. 27 vectors produced by pass 3 Test12= 3.90D-15 3.33D-09 XBig12= 7.98D-05 1.82D-03. 27 vectors produced by pass 4 Test12= 3.90D-15 3.33D-09 XBig12= 4.77D-07 1.37D-04. 27 vectors produced by pass 5 Test12= 3.90D-15 3.33D-09 XBig12= 2.10D-09 1.07D-05. 23 vectors produced by pass 6 Test12= 3.90D-15 3.33D-09 XBig12= 1.58D-11 8.27D-07. 4 vectors produced by pass 7 Test12= 3.90D-15 3.33D-09 XBig12= 8.98D-14 6.22D-08. 1 vectors produced by pass 8 Test12= 3.90D-15 3.33D-09 XBig12= 6.38D-16 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 190 with 30 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 2737800 In DefCFB: NBatch= 1 ICI= 18 ICA= 65 LFMax= 18 Large arrays: LIAPS= 32240520 LIARS= 10196550 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 33267959 LASXX= 4311531 LTotXX= 4311531 LenRXX= 4311531 LTotAB= 4474656 MaxLAS= 5208084 LenRXY= 5208084 NonZer= 8623062 LenScr= 13694976 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 23214591 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3491341341D-01 E2= -0.1016780496D+00 alpha-beta T2 = 0.1833883048D+00 E2= -0.5432428250D+00 beta-beta T2 = 0.3491341341D-01 E2= -0.1016780496D+00 ANorm= 0.1583170952D+01 E2 = -0.7465989243D+00 EUMP2 = -0.24194616404667D+03 IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.44D-03 Max=9.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.81D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.53D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=3.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.35D-05 Max=8.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.81D-06 Max=9.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.36D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=6.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-07 Max=1.83D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.49D-08 Max=8.79D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-10 Max=1.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.49D-11 Max=1.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 12975682. DD1Dir will call FoFMem 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** 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 -- -15.76988 -15.75453 -15.70248 -11.36080 -11.32216 Alpha occ. eigenvalues -- -1.53981 -1.29308 -1.18287 -0.95374 -0.91857 Alpha occ. eigenvalues -- -0.89070 -0.73220 -0.72920 -0.69717 -0.66426 Alpha occ. eigenvalues -- -0.55646 -0.49483 -0.43639 Alpha virt. eigenvalues -- 0.05774 0.16799 0.18600 0.22346 0.26675 Alpha virt. eigenvalues -- 0.28407 0.33305 0.34132 0.40331 0.51884 Alpha virt. eigenvalues -- 0.58066 0.67764 0.71694 0.73436 0.79118 Alpha virt. eigenvalues -- 0.79853 0.80309 0.82235 0.85805 0.86074 Alpha virt. eigenvalues -- 0.95490 0.97357 1.01217 1.01935 1.03277 Alpha virt. eigenvalues -- 1.03935 1.10953 1.13407 1.16491 1.19820 Alpha virt. eigenvalues -- 1.37143 1.48261 1.49269 1.51680 1.52689 Alpha virt. eigenvalues -- 1.56438 1.66178 1.74040 1.76448 1.85899 Alpha virt. eigenvalues -- 1.92991 2.08925 2.23762 2.27182 2.33302 Alpha virt. eigenvalues -- 2.39487 2.45587 2.47596 2.53719 2.57494 Alpha virt. eigenvalues -- 2.59122 2.65936 2.85577 2.86320 2.92494 Alpha virt. eigenvalues -- 2.96298 2.98345 3.23470 3.27312 3.35420 Alpha virt. eigenvalues -- 3.92637 4.17806 4.35557 4.46450 4.70489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783507 0.547552 -0.040516 -0.115312 0.384045 -0.008230 2 C 0.547552 4.852807 0.450639 -0.131416 -0.059635 0.002003 3 N -0.040516 0.450639 6.602250 0.327184 -0.108741 0.001412 4 N -0.115312 -0.131416 0.327184 6.536951 0.248547 -0.014673 5 N 0.384045 -0.059635 -0.108741 0.248547 6.691075 0.294641 6 H -0.008230 0.002003 0.001412 -0.014673 0.294641 0.205762 7 H 0.001691 0.002752 -0.017905 0.309255 -0.022913 -0.000181 8 H -0.021408 0.383237 -0.025201 0.002998 0.001457 -0.000027 9 H 0.362638 -0.010438 0.001811 0.001775 -0.022676 -0.000086 7 8 9 1 C 0.001691 -0.021408 0.362638 2 C 0.002752 0.383237 -0.010438 3 N -0.017905 -0.025201 0.001811 4 N 0.309255 0.002998 0.001775 5 N -0.022913 0.001457 -0.022676 6 H -0.000181 -0.000027 -0.000086 7 H 0.210184 -0.000025 -0.000012 8 H -0.000025 0.351160 0.000502 9 H -0.000012 0.000502 0.316822 Mulliken charges: 1 1 C 0.106034 2 C -0.037499 3 N -0.190932 4 N -0.165310 5 N -0.405799 6 H 0.519379 7 H 0.517154 8 H 0.307309 9 H 0.349663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.455697 2 C 0.269810 3 N -0.190932 4 N 0.351844 5 N 0.113580 APT charges: 1 1 C 0.073828 2 C 0.077455 3 N -0.141285 4 N -0.120907 5 N -0.145634 6 H 0.446462 7 H 0.443740 8 H 0.165206 9 H 0.201135 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.274963 2 C 0.242661 3 N -0.141285 4 N 0.322833 5 N 0.300828 Electronic spatial extent (au): = 267.6213 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9395 Y= -0.7772 Z= 0.0000 Tot= 5.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0248 YY= -12.8650 ZZ= -29.2742 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3632 YY= 7.5230 ZZ= -8.8862 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6235 YYY= -11.9685 ZZZ= 0.0000 XYY= -5.6743 XXY= 2.7549 XXZ= 0.0000 XZZ= -1.2856 YZZ= -1.8655 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2507 YYYY= -89.3424 ZZZZ= -26.8928 XXXY= 16.4084 XXXZ= 0.0000 YYYX= 0.3851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.0823 XXZZ= -31.6218 YYZZ= -31.6992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2925 N-N= 1.747592113860D+02 E-N=-9.036423333262D+02 KE= 2.402119332721D+02 Symmetry A' KE= 2.314578176017D+02 Symmetry A" KE= 8.754115670477D+00 Exact polarizability: 48.847 0.163 51.456 0.000 0.000 17.195 Approx polarizability: 39.798 -0.330 42.487 0.000 0.000 16.855 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0007 0.0010 18.6250 22.6586 54.9912 Low frequencies --- 549.6933 634.0055 692.1487 Diagonal vibrational polarizability: 3.1159119 2.9233426 22.7890509 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 -- 549.6911 633.9951 692.1405 Red. masses -- 1.9482 3.6444 2.0116 Frc consts -- 0.3468 0.8631 0.5678 IR Inten -- 38.0767 13.1383 185.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.15 3 7 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 0.18 4 7 0.00 0.00 0.23 0.00 0.00 0.03 0.00 0.00 -0.09 5 7 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.14 6 1 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.49 7 1 0.00 0.00 -0.94 0.00 0.00 0.52 0.00 0.00 -0.79 8 1 0.00 0.00 0.04 0.00 0.00 -0.48 0.00 0.00 -0.21 9 1 0.00 0.00 0.19 0.00 0.00 0.52 0.00 0.00 0.07 4 5 6 A" A" A" Frequencies -- 707.8798 826.8883 887.4191 Red. masses -- 1.2486 1.1644 1.2654 Frc consts -- 0.3686 0.4691 0.5871 IR Inten -- 108.9912 47.0477 11.2770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 -0.07 2 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.14 3 7 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 5 7 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 0.00 -0.95 0.00 0.00 0.22 0.00 0.00 -0.05 7 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 -0.38 0.00 0.00 -0.92 9 1 0.00 0.00 -0.20 0.00 0.00 -0.87 0.00 0.00 0.35 7 8 9 A' A' A' Frequencies -- 950.8694 985.4194 1124.4086 Red. masses -- 6.1076 3.9951 1.5847 Frc consts -- 3.2536 2.2857 1.1804 IR Inten -- 16.4993 2.7904 91.8050 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.22 0.00 0.05 -0.18 0.00 0.01 -0.09 0.00 2 6 0.25 0.26 0.00 0.08 -0.07 0.00 0.01 0.08 0.00 3 7 -0.31 0.20 0.00 0.20 0.01 0.00 0.12 -0.02 0.00 4 7 -0.09 -0.08 0.00 -0.01 0.22 0.00 -0.09 -0.06 0.00 5 7 -0.08 -0.15 0.00 -0.32 -0.05 0.00 0.03 0.05 0.00 6 1 -0.23 0.21 0.00 -0.26 -0.27 0.00 -0.13 0.49 0.00 7 1 0.34 -0.11 0.00 0.11 0.23 0.00 -0.36 -0.05 0.00 8 1 0.44 0.11 0.00 -0.28 0.28 0.00 -0.37 0.46 0.00 9 1 0.14 -0.35 0.00 0.59 0.23 0.00 -0.30 -0.35 0.00 10 11 12 A' A' A' Frequencies -- 1128.1322 1215.7814 1238.2932 Red. masses -- 1.4464 4.6740 1.6879 Frc consts -- 1.0845 4.0705 1.5249 IR Inten -- 9.8985 7.2737 12.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.10 0.24 0.00 -0.03 -0.09 0.00 2 6 0.12 0.00 0.00 0.10 0.17 0.00 -0.04 -0.13 0.00 3 7 0.04 -0.03 0.00 0.21 0.01 0.00 0.01 0.10 0.00 4 7 -0.02 0.11 0.00 0.00 -0.30 0.00 0.09 -0.02 0.00 5 7 -0.03 -0.01 0.00 -0.23 -0.06 0.00 -0.04 0.09 0.00 6 1 0.03 -0.17 0.00 -0.33 0.07 0.00 -0.29 0.75 0.00 7 1 -0.07 0.13 0.00 0.18 -0.36 0.00 0.33 -0.04 0.00 8 1 0.45 -0.30 0.00 0.52 -0.18 0.00 0.18 -0.37 0.00 9 1 -0.64 -0.45 0.00 -0.03 0.36 0.00 -0.06 -0.11 0.00 13 14 15 A' A' A' Frequencies -- 1326.9803 1445.3696 1491.8689 Red. masses -- 1.5366 3.3815 3.7997 Frc consts -- 1.5942 4.1622 4.9826 IR Inten -- 16.6608 7.0807 4.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 -0.09 -0.11 0.00 0.22 0.14 0.00 2 6 -0.05 0.00 0.00 -0.09 0.26 0.00 -0.23 0.02 0.00 3 7 0.07 0.13 0.00 -0.04 -0.26 0.00 0.12 -0.03 0.00 4 7 -0.08 -0.01 0.00 0.15 0.10 0.00 -0.18 0.11 0.00 5 7 0.06 -0.04 0.00 0.01 -0.03 0.00 0.05 -0.22 0.00 6 1 0.07 -0.04 0.00 -0.20 0.55 0.00 -0.20 0.40 0.00 7 1 -0.72 0.04 0.00 -0.17 0.14 0.00 0.60 0.07 0.00 8 1 0.36 -0.40 0.00 0.40 -0.18 0.00 0.12 -0.36 0.00 9 1 0.32 0.19 0.00 0.38 0.26 0.00 -0.16 -0.18 0.00 16 17 18 A' A' A' Frequencies -- 1547.3219 1585.8476 3355.0018 Red. masses -- 2.8429 2.2376 1.0971 Frc consts -- 4.0103 3.3156 7.2756 IR Inten -- 32.4601 32.3505 20.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.02 0.00 0.00 -0.15 0.00 0.03 -0.04 0.00 2 6 -0.18 0.04 0.00 -0.09 0.10 0.00 0.05 0.05 0.00 3 7 -0.01 -0.01 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 4 7 0.17 -0.05 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 5 7 -0.15 0.08 0.00 0.02 0.20 0.00 0.00 0.00 0.00 6 1 -0.01 -0.37 0.00 0.31 -0.49 0.00 0.01 0.00 0.00 7 1 -0.60 -0.01 0.00 0.64 -0.13 0.00 0.00 0.00 0.00 8 1 0.04 -0.22 0.00 0.24 -0.22 0.00 -0.56 -0.58 0.00 9 1 -0.30 -0.45 0.00 0.14 -0.08 0.00 -0.36 0.46 0.00 19 20 21 A' A' A' Frequencies -- 3367.9421 3555.7363 3583.3111 Red. masses -- 1.1089 1.0888 1.0907 Frc consts -- 7.4109 8.1107 8.2517 IR Inten -- 36.1944 315.0041 495.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 5 7 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.02 0.00 0.00 6 1 0.02 0.01 0.00 0.90 0.34 0.00 0.25 0.09 0.00 7 1 0.00 0.02 0.00 -0.02 -0.26 0.00 0.07 0.96 0.00 8 1 0.41 0.41 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.51 0.63 0.00 0.01 -0.02 0.00 0.01 -0.01 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 7 and mass 14.00307 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: 70.04052 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 186.168057 190.797458 376.965516 X 0.999928 0.011962 0.000000 Y -0.011962 0.999928 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46525 0.45396 0.22977 Rotational constants (GHZ): 9.69415 9.45894 4.78755 Zero-point vibrational energy 192600.5 (Joules/Mol) 46.03264 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 790.88 912.18 995.83 1018.48 1189.71 (Kelvin) 1276.80 1368.09 1417.80 1617.77 1623.13 1749.24 1781.63 1909.23 2079.56 2146.46 2226.25 2281.68 4827.09 4845.71 5115.91 5155.58 Zero-point correction= 0.073358 (Hartree/Particle) Thermal correction to Energy= 0.077063 Thermal correction to Enthalpy= 0.078007 Thermal correction to Gibbs Free Energy= 0.047067 Sum of electronic and zero-point Energies= -241.872806 Sum of electronic and thermal Energies= -241.869101 Sum of electronic and thermal Enthalpies= -241.868157 Sum of electronic and thermal Free Energies= -241.899097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.357 12.988 65.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 24.108 Vibrational 46.580 7.026 2.354 Vibration 1 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.224258D-21 -21.649251 -49.849243 Total V=0 0.123841D+13 12.092865 27.844851 Vib (Bot) 0.234981D-33 -33.628967 -77.433557 Vib (Bot) 1 0.285577D+00 -0.544277 -1.253244 Vib (V=0) 0.129763D+01 0.113150 0.260537 Vib (V=0) 1 0.107581D+01 0.031735 0.073071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230398D+08 7.362479 16.952735 Rotational 0.414225D+05 4.617236 10.631579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008576 0.000000000 -0.000026686 2 6 0.000006695 0.000000000 0.000155343 3 7 -0.000053385 0.000000000 0.000010168 4 7 0.000026688 0.000000000 -0.000107631 5 7 0.000051609 0.000000000 -0.000041986 6 1 -0.000066153 0.000000000 -0.000023456 7 1 0.000005044 0.000000000 -0.000076063 8 1 0.000049202 0.000000000 0.000046301 9 1 -0.000028276 0.000000000 0.000064011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155343 RMS 0.000049004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096547 RMS 0.000027239 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 --- 0.00698 0.01069 0.01494 0.02883 0.05795 Eigenvalues --- 0.06152 0.10405 0.11033 0.11763 0.12874 Eigenvalues --- 0.25646 0.29180 0.39298 0.39348 0.39984 Eigenvalues --- 0.40750 0.44705 0.45297 0.49990 0.53820 Eigenvalues --- 0.58633 Angle between quadratic step and forces= 26.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62615 0.00008 0.00000 0.00017 0.00017 2.62632 R2 2.54375 0.00003 0.00000 0.00002 0.00002 2.54377 R3 2.03944 -0.00001 0.00000 -0.00003 -0.00003 2.03941 R4 2.55679 -0.00004 0.00000 -0.00009 -0.00009 2.55670 R5 2.03930 0.00000 0.00000 -0.00001 -0.00001 2.03930 R6 2.49021 0.00010 0.00000 0.00017 0.00017 2.49038 R7 2.50273 -0.00003 0.00000 -0.00006 -0.00006 2.50268 R8 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 R9 1.93366 0.00000 0.00000 -0.00001 -0.00001 1.93365 A1 1.82647 0.00004 0.00000 0.00010 0.00010 1.82657 A2 2.33136 -0.00003 0.00000 -0.00012 -0.00012 2.33124 A3 2.12535 -0.00001 0.00000 0.00002 0.00002 2.12538 A4 1.92292 -0.00005 0.00000 -0.00012 -0.00012 1.92279 A5 2.25087 0.00002 0.00000 0.00004 0.00004 2.25092 A6 2.10940 0.00002 0.00000 0.00008 0.00008 2.10948 A7 1.82405 0.00003 0.00000 0.00008 0.00008 1.82413 A8 1.96365 0.00000 0.00000 -0.00001 -0.00001 1.96365 A9 2.16684 0.00001 0.00000 0.00005 0.00005 2.16689 A10 2.15269 -0.00001 0.00000 -0.00004 -0.00004 2.15265 A11 1.88769 -0.00003 0.00000 -0.00005 -0.00005 1.88764 A12 2.27172 0.00000 0.00000 -0.00010 -0.00010 2.27162 A13 2.12377 0.00003 0.00000 0.00015 0.00015 2.12392 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.033171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3461 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.353 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0792 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3178 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3244 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0219 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0232 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.649 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.5773 -DE/DX = 0.0 ! ! A3 A(5,1,9) 121.7737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1749 -DE/DX = 0.0 ! ! A5 A(1,2,8) 128.9655 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.5104 -DE/DX = 0.0 ! ! A8 A(3,4,5) 112.5091 -DE/DX = 0.0 ! ! A9 A(3,4,7) 124.1508 -DE/DX = 0.0 ! ! A10 A(5,4,7) 123.3402 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.1567 -DE/DX = 0.0 ! ! A12 A(1,5,6) 130.16 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -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(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C2H4N3(1+)\ZDANOVSKAIA\21-M ar-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6- 31G(d) Freq\\2H-123-triazole (1-prot)\\1,1\C,-0.0154448016,0.,-0.00017 27308\C,0.0586919057,0.,1.3875456685\N,1.351758293,0.,1.7857620292\N,2 .0427816851,0.,0.6637150865\N,1.2668770482,0.,-0.4095860317\H,1.657681 2784,0.,-1.3552634152\H,3.0636605509,0.,0.6187222797\H,-0.742977597,0. ,2.1099697795\H,-0.8358595847,0.,-0.7013507626\\Version=EM64L-G09RevD. 01\State=1-A'\HF=-241.1995651\MP2=-241.946164\RMSD=1.166e-09\RMSF=4.90 0e-05\ZeroPoint=0.0733577\Thermal=0.0770626\Dipole=0.5246,0.,-1.945428 2\DipoleDeriv=-0.0068484,0.,-0.1683597,0.,0.0211598,0.,0.2125527,0.,0. 2071724,0.0487828,0.,-0.0985471,0.,0.0232816,0.,-0.2901072,0.,0.160301 9,0.0453252,0.,0.0329668,0.,-0.1976081,0.,-0.2510079,0.,-0.271573,-0.6 873342,0.,-0.0344255,0.,-0.030261,0.,0.1416024,0.,0.3548754,0.247151,0 .,0.3178634,0.,-0.0817299,0.,0.2571566,0.,-0.6023232,0.3370649,0.,-0.0 89591,0.,0.4382642,0.,-0.1031679,0.,0.5640564,0.6434885,0.,0.0215706,0 .,0.4185218,0.,0.012761,0.,0.26921,0.1577164,0.,-0.0153659,0.,0.188456 7,0.,0.0021098,0.,0.1494444,0.2146537,0.,0.0338883,0.,0.2199149,0.,0.0 181005,0.,0.1688357\Polar=51.4642469,0.,17.1954847,-0.0786023,0.,48.83 87794\PG=CS [SG(C2H4N3)]\NImag=0\\0.81556589,0.,0.11584587,0.16587910, 0.,0.77360986,-0.11385245,0.,-0.00413115,0.79092496,0.,-0.06072697,0., 0.,0.13147320,-0.01353735,0.,-0.36898945,-0.16768302,0.,0.78988690,-0. 01812336,0.,-0.08048593,-0.33639267,0.,-0.09935284,0.58806575,0.,0.016 34950,0.,0.,-0.06766743,0.,0.,0.10268741,-0.01077031,0.,-0.03002145,-0 .04078194,0.,-0.12562334,-0.01255617,0.,0.53195977,-0.10361116,0.,-0.0 0972908,-0.11069516,0.,0.02555955,-0.19020442,0.,0.06208451,1.09869866 ,0.,0.01490436,0.,0.,0.01170802,0.,0.,-0.06686069,0.,0.,0.09304028,-0. 05566857,0.,-0.00679363,0.03682392,0.,-0.02421698,0.16184936,0.,-0.277 92058,-0.00880094,0.,0.69717706,-0.35560974,0.,0.07118189,-0.00465979, 0.,0.08466600,-0.02064391,0.,-0.01223569,-0.24931799,0.,-0.12186864,0. 78335777,0.,-0.05745465,0.,0.,0.00729289,0.,0.,0.02075198,0.,0.,-0.051 23728,0.,0.,0.10309263,0.06888965,0.,-0.15577036,0.02397807,0.,-0.0529 3717,0.01687392,0.,-0.11474803,-0.09977374,0.,-0.29823967,-0.13392392, 0.,0.99074585,0.00429454,0.,0.02412837,-0.00741548,0.,0.00329568,-0.00 384056,0.,-0.00829422,0.01689881,0.,-0.02792386,-0.13134904,0.,0.14565 697,0.11963829,0.,-0.00368924,0.,0.,0.00479458,0.,0.,0.00720172,0.,0., -0.00914658,0.,0.,-0.01469488,0.,0.,0.01747587,-0.00042142,0.,0.004936 66,-0.00187750,0.,0.00155619,-0.00357638,0.,0.00202630,0.01142059,0.,- 0.01607814,0.13100794,0.,-0.38468021,-0.13595104,0.,0.39105752,0.00511 805,0.,-0.00394738,0.00383262,0.,0.00479904,-0.00519188,0.,-0.00086645 ,-0.45217502,0.,0.01375106,-0.00474555,0.,0.00374522,0.00063774,0.,-0. 00119260,0.45235722,0.,0.00304492,0.,0.,0.00544858,0.,0.,-0.01176076,0 .,0.,-0.00362074,0.,0.,-0.01018371,0.,0.,-0.00077955,0.,0.,0.01349262, -0.00261251,0.,-0.00759524,0.00437058,0.,-0.00697542,0.03154361,0.,0.0 0649846,0.01879970,0.,-0.07269477,-0.03476329,0.,0.00635975,-0.0014014 6,0.,0.00055000,-0.01618724,0.,0.07149679,0.01011770,0.,-0.00626794,-0 .23180537,0.,0.15954408,-0.01552098,0.,0.01978134,-0.00587819,0.,-0.00 152107,0.00023292,0.,-0.00457663,0.00086194,0.,0.00028830,0.00014148,0 .,0.00125060,0.24210372,0.,-0.00169353,0.,0.,-0.03044893,0.,0.,-0.0073 9019,0.,0.,0.00674032,0.,0.,0.00627605,0.,0.,0.00099663,0.,0.,0.001927 45,0.,0.,0.02493386,0.01946156,0.,-0.00646998,0.16753787,0.,-0.2115674 6,-0.01135947,0.,0.01261127,-0.00683637,0.,0.00145830,-0.00060416,0.,- 0.00573349,0.00101466,0.,0.00060759,-0.00013111,0.,0.00118062,-0.16884 781,0.,0.20765503,-0.24389947,0.,-0.15662787,0.01006335,0.,0.00270885, 0.00185202,0.,0.00363893,-0.00371554,0.,0.00335875,-0.01726466,0.,-0.0 2086954,0.00027377,0.,0.00030211,0.00002534,0.,-0.00099998,-0.00025322 ,0.,-0.00023518,0.25291843,0.,-0.02658026,0.,0.,-0.00187393,0.,0.,0.00 668847,0.,0.,0.00447232,0.,0.,-0.00384304,0.,0.,-0.00215854,0.,0.,0.00 243119,0.,0.,-0.00134165,0.,0.,0.02220544,-0.17122015,0.,-0.20290641,- 0.01823683,0.,-0.00113328,-0.00293610,0.,-0.00478240,0.00727578,0.,-0. 00269159,0.01653989,0.,0.01500332,-0.00052511,0.,0.00002408,0.00002946 ,0.,0.00117979,0.00034912,0.,0.00025810,0.16872394,0.,0.19504839\\-0.0 0000858,0.,0.00002669,-0.00000670,0.,-0.00015534,0.00005339,0.,-0.0000 1017,-0.00002669,0.,0.00010763,-0.00005161,0.,0.00004199,0.00006615,0. ,0.00002346,-0.00000504,0.,0.00007606,-0.00004920,0.,-0.00004630,0.000 02828,0.,-0.00006401\\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 1 minutes 47.3 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 07:56:11 2019.