Entering Gaussian System, Link 0=g16 Initial command: /apps/gaussian/16/A.03/g16/l1.exe "//home/q/tla25/scratch/Gau-2243.inp" -scrdir="//home/q/tla25/scratch/" Entering Link 1 = /apps/gaussian/16/A.03/g16/l1.exe PID= 2244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 15-Feb-2021 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=48GB ---------------------------------------------------------------------- # opt=(calcfc,maxcycles=50,maxstep=10) freq=noraman wB97XD scrf=(iefpc m,solvent=water) geom=connectivity def2tzvp ---------------------------------------------------------------------- 1/6=50,8=10,10=4,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=1,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=50,8=10,10=4,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/6=50,8=10,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2527 -0.68035 0. H -0.89605 -1.68916 0. H -0.89603 -0.17595 -0.87365 H -2.3227 -0.68033 0. N -0.76269 0.01261 1.20025 H 0.23731 0.01102 1.20116 H -1.09452 0.95595 1.19934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.47 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4713 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 59.8889 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 179.8889 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -60.1111 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 59.8889 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 179.8889 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -60.1111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252700 -0.680346 0.000000 2 1 0 -0.896045 -1.689156 0.000000 3 1 0 -0.896027 -0.175947 -0.873652 4 1 0 -2.322700 -0.680332 0.000000 5 7 0 -0.762691 0.012613 1.200250 6 1 0 0.237307 0.011017 1.201165 7 1 0 -1.094520 0.955952 1.199337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 N 1.470000 2.086720 2.086720 2.086720 0.000000 6 H 2.034920 2.370205 2.371553 2.911081 1.000000 7 H 2.034920 2.911081 2.370206 2.371552 1.000000 6 7 6 H 0.000000 7 H 1.632993 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714380 -0.000000 0.013903 2 1 0 -1.116110 0.874628 -0.453578 3 1 0 -0.975997 -0.001956 1.051425 4 1 0 -1.116425 -0.872672 -0.456951 5 7 0 0.749291 -0.000000 -0.122363 6 1 0 1.124887 0.816497 0.316113 7 1 0 1.124887 -0.816497 0.316113 --------------------------------------------------------------------- Rotational constants (GHZ): 105.6488095 23.0712511 22.0823967 Standard basis: def2TZVP (5D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 142 primitive gaussians, 102 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3648742117 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.3635461444 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : 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 -0.714380 -0.000000 0.013903 2 H 2 1.4430 1.100 -1.116110 0.874628 -0.453578 3 H 3 1.4430 1.100 -0.975997 -0.001956 1.051425 4 H 4 1.4430 1.100 -1.116425 -0.872672 -0.456951 5 N 5 1.8300 1.100 0.749291 -0.000000 -0.122363 6 H 6 1.4430 1.100 1.124887 0.816497 0.316113 7 H 7 1.4430 1.100 1.124887 -0.816497 0.316113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2347. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 92 RedAO= T EigKep= 1.08D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 ExpMin= 9.52D-02 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33112719. 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= 1287075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 339. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 564 279. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 7.91D-16 for 379 356. Error on total polarization charges = 0.00791 SCF Done: E(RwB97XD) = -95.8683066535 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 92 NOA= 9 NOB= 9 NVA= 83 NVB= 83 **** Warning!!: The largest alpha MO coefficient is 0.10912429D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2347. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33063171. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 18 vectors produced by pass 0 Test12= 3.11D-15 4.17D-09 XBig12= 4.95D-02 7.49D-02. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.11D-15 4.17D-09 XBig12= 3.60D-03 1.52D-02. 18 vectors produced by pass 2 Test12= 3.11D-15 4.17D-09 XBig12= 2.27D-04 5.72D-03. 18 vectors produced by pass 3 Test12= 3.11D-15 4.17D-09 XBig12= 3.30D-06 4.99D-04. 18 vectors produced by pass 4 Test12= 3.11D-15 4.17D-09 XBig12= 1.84D-08 2.93D-05. 18 vectors produced by pass 5 Test12= 3.11D-15 4.17D-09 XBig12= 7.29D-11 2.18D-06. 14 vectors produced by pass 6 Test12= 3.11D-15 4.17D-09 XBig12= 3.35D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 3.11D-15 4.17D-09 XBig12= 1.13D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 123 with 18 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40505 -10.28670 -0.97476 -0.75732 -0.58358 Alpha occ. eigenvalues -- -0.52136 -0.49099 -0.45755 -0.32343 Alpha virt. eigenvalues -- 0.11872 0.16262 0.18459 0.20750 0.21556 Alpha virt. eigenvalues -- 0.24352 0.30666 0.32597 0.35820 0.42180 Alpha virt. eigenvalues -- 0.44361 0.47104 0.51375 0.55867 0.56863 Alpha virt. eigenvalues -- 0.58898 0.61450 0.62507 0.67677 0.79217 Alpha virt. eigenvalues -- 0.79253 0.98328 0.99191 1.08913 1.26481 Alpha virt. eigenvalues -- 1.31388 1.36836 1.39396 1.48460 1.57380 Alpha virt. eigenvalues -- 1.61819 1.62931 1.63238 1.75849 1.78853 Alpha virt. eigenvalues -- 1.93369 1.98245 1.99568 2.04332 2.06101 Alpha virt. eigenvalues -- 2.08409 2.12594 2.20272 2.30860 2.42884 Alpha virt. eigenvalues -- 2.43001 2.48380 2.61658 2.64369 2.69054 Alpha virt. eigenvalues -- 2.70441 2.81868 2.83528 2.85842 3.04302 Alpha virt. eigenvalues -- 3.06465 3.10149 3.19179 3.28431 3.39483 Alpha virt. eigenvalues -- 3.44617 3.58006 3.60119 3.61513 3.86920 Alpha virt. eigenvalues -- 3.96362 4.19883 4.23011 4.43987 4.46566 Alpha virt. eigenvalues -- 4.51587 4.74476 4.89055 4.89759 4.98094 Alpha virt. eigenvalues -- 5.13623 5.16764 5.18353 5.31247 5.57500 Alpha virt. eigenvalues -- 5.90966 22.50117 31.93063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771593 0.409541 0.444041 0.409504 0.265206 -0.038083 2 H 0.409541 0.559149 -0.035721 -0.021151 -0.033453 -0.005945 3 H 0.444041 -0.035721 0.595221 -0.035788 -0.061653 -0.005413 4 H 0.409504 -0.021151 -0.035788 0.559329 -0.033523 0.007371 5 N 0.265206 -0.033453 -0.061653 -0.033523 6.714242 0.375025 6 H -0.038083 -0.005945 -0.005413 0.007371 0.375025 0.457652 7 H -0.038085 0.007368 -0.005459 -0.005894 0.375032 -0.030335 7 1 C -0.038085 2 H 0.007368 3 H -0.005459 4 H -0.005894 5 N 0.375032 6 H -0.030335 7 H 0.457642 Mulliken charges: 1 1 C -0.223716 2 H 0.120213 3 H 0.104771 4 H 0.120151 5 N -0.600876 6 H 0.239727 7 H 0.239731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121418 5 N -0.121418 APT charges: 1 1 C -0.841524 2 H 0.317799 3 H 0.275521 4 H 0.317776 5 N -0.964405 6 H 0.447416 7 H 0.447417 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069572 5 N -0.069572 Electronic spatial extent (au): = 93.8825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3829 Y= 0.0002 Z= 1.6888 Tot= 1.7317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9315 YY= -12.1976 ZZ= -15.3541 XY= -0.0007 XZ= 2.2781 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1037 YY= 1.6301 ZZ= -1.5264 XY= -0.0007 XZ= 2.2781 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2915 YYY= 0.0039 ZZZ= 2.4307 XYY= 1.9423 XXY= 0.0008 XXZ= 2.4357 XZZ= -0.8751 YZZ= -0.0033 YYZ= 0.5441 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.7724 YYYY= -22.3386 ZZZZ= -24.4892 XXXY= -0.0016 XXXZ= 4.6501 YYYX= -0.0053 YYYZ= 0.0003 ZZZX= 1.9712 ZZZY= -0.0001 XXYY= -13.7668 XXZZ= -17.5973 YYZZ= -7.8646 XXYZ= 0.0010 YYXZ= 2.1622 ZZXY= 0.0033 N-N= 4.236354614444D+01 E-N=-3.078353595887D+02 KE= 9.548537980548D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.051 0.001 22.208 0.442 0.000 20.216 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2347. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011013471 0.015584042 0.016694236 2 1 0.003259297 -0.013270783 -0.000560413 3 1 0.001780692 0.002507064 -0.019315412 4 1 -0.013605728 -0.001348638 -0.000569123 5 7 -0.012368228 -0.017465021 0.003242493 6 1 0.008873298 0.004225779 0.000255275 7 1 0.001047197 0.009767557 0.000252944 ------------------------------------------------------------------- Cartesian Forces: Max 0.019315412 RMS 0.009907776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017544535 RMS 0.007230578 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00202 0.02850 0.06259 0.06408 0.13066 Eigenvalues --- 0.14409 0.14684 0.18568 0.20275 0.35947 Eigenvalues --- 0.37854 0.38311 0.39519 0.49061 0.49335 RFO step: Lambda=-4.11969116D-03 EMin= 2.02133081D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.02243806 RMS(Int)= 0.00051427 Iteration 2 RMS(Cart)= 0.00042777 RMS(Int)= 0.00017930 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01360 0.00000 0.02733 0.02733 2.04933 R2 2.02201 0.01754 0.00000 0.03437 0.03437 2.05637 R3 2.02201 0.01361 0.00000 0.02733 0.02733 2.04934 R4 2.77790 0.00061 0.00000 -0.01283 -0.01283 2.76507 R5 1.88973 0.00887 0.00000 0.01575 0.01575 1.90548 R6 1.88973 0.00887 0.00000 0.01576 0.01576 1.90548 A1 1.91063 -0.00451 0.00000 -0.01796 -0.01835 1.89228 A2 1.91063 -0.00207 0.00000 -0.02294 -0.02301 1.88762 A3 1.91063 -0.00095 0.00000 -0.00071 -0.00097 1.90967 A4 1.91063 -0.00451 0.00000 -0.01795 -0.01835 1.89229 A5 1.91063 0.01297 0.00000 0.06023 0.05982 1.97046 A6 1.91063 -0.00093 0.00000 -0.00067 -0.00093 1.90971 A7 1.91063 0.00239 0.00000 0.00481 0.00479 1.91543 A8 1.91063 0.00240 0.00000 0.00485 0.00483 1.91546 A9 1.91063 -0.00404 0.00000 -0.04217 -0.04221 1.86843 D1 1.04526 0.00285 0.00000 0.03787 0.03799 1.08324 D2 3.13965 0.00084 0.00000 -0.00786 -0.00772 3.13193 D3 -1.04914 0.00101 0.00000 0.02342 0.02341 -1.02573 D4 1.04526 -0.00100 0.00000 -0.02231 -0.02230 1.02296 D5 3.13965 -0.00084 0.00000 0.00893 0.00879 -3.13474 D6 -1.04914 -0.00285 0.00000 -0.03680 -0.03691 -1.08605 Item Value Threshold Converged? Maximum Force 0.017545 0.000450 NO RMS Force 0.007231 0.000300 NO Maximum Displacement 0.073876 0.001800 NO RMS Displacement 0.022434 0.001200 NO Predicted change in Energy=-1.949101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244911 -0.669357 0.001785 2 1 0 -0.895377 -1.695941 -0.000688 3 1 0 -0.904282 -0.187948 -0.912745 4 1 0 -2.329302 -0.681653 -0.000843 5 7 0 -0.768978 0.003605 1.210751 6 1 0 0.239153 0.023523 1.215100 7 1 0 -1.083678 0.961571 1.213741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084460 0.000000 3 H 1.088185 1.762376 0.000000 4 H 1.084464 1.756394 1.762382 0.000000 5 N 1.463212 2.090937 2.136407 2.090969 0.000000 6 H 2.038298 2.392040 2.424848 2.927926 1.008337 7 H 2.038323 2.927911 2.423947 2.393111 1.008337 6 7 6 H 0.000000 7 H 1.621671 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707632 -0.000005 0.015822 2 1 0 -1.116713 0.878935 -0.470152 3 1 0 -1.032782 -0.001401 1.054294 4 1 0 -1.116994 -0.877458 -0.472606 5 7 0 0.748812 -0.000006 -0.124756 6 1 0 1.135283 0.810832 0.333421 7 1 0 1.135315 -0.810839 0.333401 --------------------------------------------------------------------- Rotational constants (GHZ): 104.2629554 22.9611241 22.0472885 Standard basis: def2TZVP (5D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 142 primitive gaussians, 102 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1708813447 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.1695523390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 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 -0.707632 -0.000005 0.015822 2 H 2 1.4430 1.100 -1.116713 0.878935 -0.470152 3 H 3 1.4430 1.100 -1.032782 -0.001401 1.054294 4 H 4 1.4430 1.100 -1.116994 -0.877458 -0.472606 5 N 5 1.8300 1.100 0.748812 -0.000006 -0.124756 6 H 6 1.4430 1.100 1.135283 0.810832 0.333421 7 H 7 1.4430 1.100 1.135315 -0.810839 0.333401 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 92 RedAO= T EigKep= 1.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "//home/q/tla25/scratch/Gau-2244.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000174 0.003460 0.000002 Ang= 0.40 deg. ExpMin= 9.52D-02 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=33112719. 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= 1287075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 649 179. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 576 215. Error on total polarization charges = 0.00803 SCF Done: E(RwB97XD) = -95.8702775570 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0049 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003522426 0.004986242 0.005047163 2 1 0.000807824 -0.004017242 -0.000236567 3 1 0.000410174 0.000571681 -0.005885345 4 1 -0.004059034 -0.000572340 -0.000241344 5 7 -0.003625438 -0.005129171 0.001199103 6 1 0.002556175 0.001316299 0.000057057 7 1 0.000387873 0.002844532 0.000059933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005885345 RMS 0.002999921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005325505 RMS 0.002170392 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-03 DEPred=-1.95D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.6818D-01 3.5414D-01 Trust test= 1.01D+00 RLast= 1.18D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.02867 0.06253 0.06404 0.12999 Eigenvalues --- 0.14432 0.14675 0.18468 0.20263 0.35947 Eigenvalues --- 0.37817 0.38311 0.38547 0.48936 0.49335 RFO step: Lambda=-3.90320389D-06 EMin= 2.02133051D-03 Quartic linear search produced a step of 0.45291. Iteration 1 RMS(Cart)= 0.00993511 RMS(Int)= 0.00015654 Iteration 2 RMS(Cart)= 0.00009150 RMS(Int)= 0.00012069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04933 0.00406 0.01238 -0.00039 0.01198 2.06132 R2 2.05637 0.00533 0.01556 -0.00040 0.01516 2.07153 R3 2.04934 0.00407 0.01238 -0.00041 0.01197 2.06131 R4 2.76507 0.00042 -0.00581 0.00141 -0.00440 2.76067 R5 1.90548 0.00258 0.00714 -0.00017 0.00696 1.91244 R6 1.90548 0.00258 0.00714 -0.00017 0.00696 1.91244 A1 1.89228 -0.00143 -0.00831 0.00046 -0.00811 1.88417 A2 1.88762 -0.00076 -0.01042 -0.00209 -0.01256 1.87507 A3 1.90967 -0.00023 -0.00044 0.00070 0.00009 1.90976 A4 1.89229 -0.00143 -0.00831 0.00043 -0.00813 1.88415 A5 1.97046 0.00387 0.02709 -0.00021 0.02661 1.99706 A6 1.90971 -0.00022 -0.00042 0.00060 0.00000 1.90971 A7 1.91543 0.00066 0.00217 -0.00237 -0.00023 1.91520 A8 1.91546 0.00066 0.00219 -0.00242 -0.00026 1.91520 A9 1.86843 -0.00118 -0.01912 -0.00292 -0.02209 1.84633 D1 1.08324 0.00092 0.01720 0.00635 0.02362 1.10686 D2 3.13193 0.00027 -0.00350 -0.00002 -0.00342 3.12851 D3 -1.02573 0.00033 0.01060 0.00541 0.01599 -1.00974 D4 1.02296 -0.00032 -0.01010 -0.00096 -0.01104 1.01191 D5 -3.13474 -0.00026 0.00398 0.00458 0.00847 -3.12627 D6 -1.08605 -0.00091 -0.01672 -0.00179 -0.01857 -1.10462 Item Value Threshold Converged? Maximum Force 0.005326 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.030483 0.001800 NO RMS Displacement 0.009927 0.001200 NO Predicted change in Energy=-1.974591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241147 -0.664289 0.002838 2 1 0 -0.896909 -1.699341 -0.001383 3 1 0 -0.906974 -0.193217 -0.928876 4 1 0 -2.331781 -0.682591 -0.001981 5 7 0 -0.771872 -0.001246 1.217063 6 1 0 0.239624 0.031227 1.219511 7 1 0 -1.078317 0.963259 1.219928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090802 0.000000 3 H 1.096208 1.768829 0.000000 4 H 1.090799 1.758590 1.768813 0.000000 5 N 1.460885 2.093745 2.158740 2.093709 0.000000 6 H 2.038803 2.403571 2.445532 2.934911 1.012020 7 H 2.038807 2.934953 2.446253 2.402718 1.012021 6 7 6 H 0.000000 7 H 1.614204 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704669 0.000006 0.017092 2 1 0 -1.118260 0.878689 -0.479605 3 1 0 -1.057496 0.001106 1.054967 4 1 0 -1.118014 -0.879900 -0.477634 5 7 0 0.749125 0.000006 -0.126675 6 1 0 1.138951 0.807116 0.343212 7 1 0 1.138959 -0.807088 0.343235 --------------------------------------------------------------------- Rotational constants (GHZ): 103.7019935 22.8931650 22.0256272 Standard basis: def2TZVP (5D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 142 primitive gaussians, 102 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0818674113 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.0805397226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 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 -0.704669 0.000006 0.017092 2 H 2 1.4430 1.100 -1.118260 0.878689 -0.479605 3 H 3 1.4430 1.100 -1.057496 0.001106 1.054967 4 H 4 1.4430 1.100 -1.118014 -0.879900 -0.477634 5 N 5 1.8300 1.100 0.749125 0.000006 -0.126675 6 H 6 1.4430 1.100 1.138951 0.807116 0.343212 7 H 7 1.4430 1.100 1.138959 -0.807088 0.343235 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 92 RedAO= T EigKep= 1.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "//home/q/tla25/scratch/Gau-2244.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000825 0.001490 -0.000028 Ang= 0.20 deg. ExpMin= 9.52D-02 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=33112719. 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= 1310763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 438 41. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 640 97. Error on total polarization charges = 0.00808 SCF Done: E(RwB97XD) = -95.8704828691 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0053 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096352 -0.000131541 0.000156376 2 1 0.000071863 -0.000146054 -0.000043747 3 1 0.000067050 0.000098547 -0.000228244 4 1 -0.000160486 0.000014483 -0.000041146 5 7 0.000285364 0.000408931 -0.000032989 6 1 0.000094717 -0.000250819 0.000098602 7 1 -0.000262156 0.000006452 0.000091148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408931 RMS 0.000166453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254798 RMS 0.000119301 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-1.97D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 2.8284D-01 1.7704D-01 Trust test= 1.04D+00 RLast= 5.90D-02 DXMaxT set to 1.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.02916 0.06240 0.06400 0.12831 Eigenvalues --- 0.14459 0.14665 0.18275 0.20249 0.35899 Eigenvalues --- 0.37118 0.37964 0.38311 0.48783 0.49335 RFO step: Lambda=-3.53073055D-06 EMin= 2.02143123D-03 Quartic linear search produced a step of -0.01105. Iteration 1 RMS(Cart)= 0.00157457 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06132 0.00016 -0.00013 0.00060 0.00046 2.06178 R2 2.07153 0.00025 -0.00017 0.00099 0.00082 2.07235 R3 2.06131 0.00016 -0.00013 0.00060 0.00047 2.06178 R4 2.76067 0.00024 0.00005 0.00006 0.00010 2.76078 R5 1.91244 0.00009 -0.00008 -0.00002 -0.00010 1.91234 R6 1.91244 0.00009 -0.00008 -0.00002 -0.00010 1.91234 A1 1.88417 -0.00004 0.00009 -0.00057 -0.00048 1.88370 A2 1.87507 0.00000 0.00014 0.00013 0.00026 1.87533 A3 1.90976 0.00003 -0.00000 0.00018 0.00018 1.90994 A4 1.88415 -0.00004 0.00009 -0.00054 -0.00045 1.88370 A5 1.99706 0.00001 -0.00029 0.00052 0.00023 1.99729 A6 1.90971 0.00003 -0.00000 0.00024 0.00024 1.90995 A7 1.91520 0.00001 0.00000 0.00156 0.00156 1.91676 A8 1.91520 0.00001 0.00000 0.00154 0.00154 1.91674 A9 1.84633 0.00017 0.00024 0.00414 0.00437 1.85070 D1 1.10686 -0.00013 -0.00026 -0.00487 -0.00513 1.10173 D2 3.12851 0.00009 0.00004 0.00190 0.00194 3.13044 D3 -1.00974 -0.00011 -0.00018 -0.00463 -0.00481 -1.01455 D4 1.01191 0.00011 0.00012 0.00213 0.00226 1.01417 D5 -3.12627 -0.00009 -0.00009 -0.00447 -0.00457 -3.13084 D6 -1.10462 0.00013 0.00021 0.00229 0.00250 -1.10212 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-1.781833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241160 -0.664168 0.002595 2 1 0 -0.896259 -1.699258 -0.001383 3 1 0 -0.907854 -0.193703 -0.930245 4 1 0 -2.332041 -0.682806 -0.001751 5 7 0 -0.771227 0.000061 1.215984 6 1 0 0.240296 0.029637 1.221212 7 1 0 -1.079132 0.964038 1.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091048 0.000000 3 H 1.096641 1.769072 0.000000 4 H 1.091048 1.759160 1.769076 0.000000 5 N 1.460941 2.094111 2.159285 2.094117 0.000000 6 H 2.039878 2.403243 2.448856 2.936005 1.011968 7 H 2.039867 2.935992 2.448717 2.403380 1.011968 6 7 6 H 0.000000 7 H 1.616785 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704783 -0.000001 0.016937 2 1 0 -1.118172 0.879689 -0.478685 3 1 0 -1.058698 -0.000197 1.054899 4 1 0 -1.118215 -0.879471 -0.479039 5 7 0 0.749165 -0.000001 -0.125839 6 1 0 1.139823 0.808387 0.341040 7 1 0 1.139807 -0.808399 0.341035 --------------------------------------------------------------------- Rotational constants (GHZ): 103.6990203 22.8889346 22.0118444 Standard basis: def2TZVP (5D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 142 primitive gaussians, 102 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0751078636 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.0737801177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : 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 -0.704783 -0.000001 0.016937 2 H 2 1.4430 1.100 -1.118172 0.879689 -0.478685 3 H 3 1.4430 1.100 -1.058698 -0.000197 1.054899 4 H 4 1.4430 1.100 -1.118215 -0.879471 -0.479039 5 N 5 1.8300 1.100 0.749165 -0.000001 -0.125839 6 H 6 1.4430 1.100 1.139823 0.808387 0.341040 7 H 7 1.4430 1.100 1.139807 -0.808399 0.341035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 92 RedAO= T EigKep= 1.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "//home/q/tla25/scratch/Gau-2244.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 0.000045 0.000017 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33112719. 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= 1314732. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 438 362. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 601 185. Error on total polarization charges = 0.00809 SCF Done: E(RwB97XD) = -95.8704844942 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0053 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005817 -0.000011214 0.000006159 2 1 0.000000447 0.000005546 -0.000002272 3 1 0.000013300 0.000018300 -0.000009508 4 1 0.000004706 0.000003266 -0.000002777 5 7 -0.000007601 -0.000009830 0.000040255 6 1 -0.000027728 0.000014822 -0.000017225 7 1 0.000022693 -0.000020889 -0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040255 RMS 0.000015587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025648 RMS 0.000013506 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-06 DEPred=-1.78D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.9774D-01 3.1628D-02 Trust test= 9.12D-01 RLast= 1.05D-02 DXMaxT set to 1.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00202 0.03263 0.06223 0.06400 0.12826 Eigenvalues --- 0.14337 0.14665 0.18292 0.20249 0.35643 Eigenvalues --- 0.36782 0.38020 0.38311 0.49050 0.49335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.87746613D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88835 0.11165 Iteration 1 RMS(Cart)= 0.00021304 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06178 -0.00000 -0.00005 0.00004 -0.00002 2.06177 R2 2.07235 0.00002 -0.00009 0.00012 0.00003 2.07238 R3 2.06178 -0.00000 -0.00005 0.00004 -0.00002 2.06177 R4 2.76078 -0.00001 -0.00001 0.00010 0.00009 2.76087 R5 1.91234 -0.00003 0.00001 -0.00003 -0.00002 1.91233 R6 1.91234 -0.00003 0.00001 -0.00003 -0.00002 1.91233 A1 1.88370 0.00001 0.00005 -0.00002 0.00004 1.88374 A2 1.87533 0.00000 -0.00003 0.00007 0.00004 1.87538 A3 1.90994 0.00000 -0.00002 0.00003 0.00001 1.90996 A4 1.88370 0.00001 0.00005 -0.00002 0.00003 1.88374 A5 1.99729 -0.00001 -0.00003 -0.00009 -0.00012 1.99717 A6 1.90995 0.00000 -0.00003 0.00003 0.00000 1.90996 A7 1.91676 -0.00002 -0.00017 -0.00013 -0.00030 1.91646 A8 1.91674 -0.00002 -0.00017 -0.00011 -0.00029 1.91646 A9 1.85070 -0.00000 -0.00049 0.00012 -0.00037 1.85033 D1 1.10173 0.00001 0.00057 -0.00001 0.00057 1.10229 D2 3.13044 -0.00002 -0.00022 -0.00000 -0.00022 3.13022 D3 -1.01455 0.00001 0.00054 0.00005 0.00059 -1.01396 D4 1.01417 -0.00001 -0.00025 0.00006 -0.00020 1.01397 D5 -3.13084 0.00002 0.00051 0.00012 0.00063 -3.13021 D6 -1.10212 -0.00001 -0.00028 0.00012 -0.00016 -1.10228 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.438746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.091 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,4) 1.091 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4609 -DE/DX = 0.0 ! ! R5 R(5,6) 1.012 -DE/DX = 0.0 ! ! R6 R(5,7) 1.012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4485 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9283 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.4363 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4322 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8222 -DE/DX = 0.0 ! ! A8 A(1,5,7) 109.8213 -DE/DX = 0.0 ! ! A9 A(6,5,7) 106.0374 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.1243 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.3612 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -58.1294 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 58.1075 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -179.3838 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -63.1469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241160 -0.664168 0.002595 2 1 0 -0.896259 -1.699258 -0.001383 3 1 0 -0.907854 -0.193703 -0.930245 4 1 0 -2.332041 -0.682806 -0.001751 5 7 0 -0.771227 0.000061 1.215984 6 1 0 0.240296 0.029637 1.221212 7 1 0 -1.079132 0.964038 1.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091048 0.000000 3 H 1.096641 1.769072 0.000000 4 H 1.091048 1.759160 1.769076 0.000000 5 N 1.460941 2.094111 2.159285 2.094117 0.000000 6 H 2.039878 2.403243 2.448856 2.936005 1.011968 7 H 2.039867 2.935992 2.448717 2.403380 1.011968 6 7 6 H 0.000000 7 H 1.616785 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704783 -0.000001 0.016937 2 1 0 -1.118172 0.879689 -0.478685 3 1 0 -1.058698 -0.000197 1.054899 4 1 0 -1.118215 -0.879471 -0.479039 5 7 0 0.749165 -0.000001 -0.125839 6 1 0 1.139823 0.808387 0.341040 7 1 0 1.139807 -0.808399 0.341035 --------------------------------------------------------------------- Rotational constants (GHZ): 103.6990203 22.8889346 22.0118444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41062 -10.29414 -0.97556 -0.75359 -0.57682 Alpha occ. eigenvalues -- -0.52541 -0.48713 -0.44889 -0.32818 Alpha virt. eigenvalues -- 0.11738 0.15846 0.18227 0.20384 0.21192 Alpha virt. eigenvalues -- 0.24520 0.31099 0.32518 0.35873 0.41460 Alpha virt. eigenvalues -- 0.44676 0.47273 0.51035 0.55032 0.55462 Alpha virt. eigenvalues -- 0.58743 0.60668 0.61069 0.68548 0.79079 Alpha virt. eigenvalues -- 0.79684 0.97583 0.99383 1.08894 1.25134 Alpha virt. eigenvalues -- 1.31948 1.37075 1.39054 1.48438 1.57959 Alpha virt. eigenvalues -- 1.60918 1.61743 1.62584 1.76304 1.79630 Alpha virt. eigenvalues -- 1.94405 1.97089 1.98916 2.03867 2.05797 Alpha virt. eigenvalues -- 2.08408 2.10652 2.18971 2.31225 2.40126 Alpha virt. eigenvalues -- 2.42843 2.48002 2.58801 2.64017 2.67492 Alpha virt. eigenvalues -- 2.67735 2.78774 2.83406 2.86022 3.03546 Alpha virt. eigenvalues -- 3.05217 3.09015 3.17918 3.26687 3.37403 Alpha virt. eigenvalues -- 3.39161 3.56541 3.60456 3.61167 3.86887 Alpha virt. eigenvalues -- 3.94761 4.15779 4.19694 4.41977 4.43025 Alpha virt. eigenvalues -- 4.45473 4.73545 4.87738 4.90114 4.98730 Alpha virt. eigenvalues -- 5.13116 5.16016 5.17555 5.30888 5.58842 Alpha virt. eigenvalues -- 5.84260 22.42145 31.91442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782549 0.409138 0.431634 0.409136 0.273667 -0.037143 2 H 0.409138 0.564808 -0.036528 -0.022891 -0.035465 -0.006314 3 H 0.431634 -0.036528 0.604015 -0.036535 -0.054572 -0.005720 4 H 0.409136 -0.022891 -0.036535 0.564824 -0.035472 0.007613 5 N 0.273667 -0.035465 -0.054572 -0.035472 6.703744 0.370123 6 H -0.037143 -0.006314 -0.005720 0.007613 0.370123 0.462381 7 H -0.037144 0.007613 -0.005725 -0.006308 0.370123 -0.031582 7 1 C -0.037144 2 H 0.007613 3 H -0.005725 4 H -0.006308 5 N 0.370123 6 H -0.031582 7 H 0.462382 Mulliken charges: 1 1 C -0.231838 2 H 0.119638 3 H 0.103432 4 H 0.119633 5 N -0.592148 6 H 0.240642 7 H 0.240641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110865 5 N -0.110865 Electronic spatial extent (au): = 94.8780 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3054 Y= 0.0000 Z= 1.7215 Tot= 1.7484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8355 YY= -12.4274 ZZ= -15.3744 XY= -0.0000 XZ= 2.2985 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0436 YY= 1.4517 ZZ= -1.4953 XY= -0.0000 XZ= 2.2985 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5915 YYY= 0.0004 ZZZ= 2.3647 XYY= 2.0051 XXY= 0.0001 XXZ= 2.6554 XZZ= -0.7616 YZZ= -0.0003 YYZ= 0.5479 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.4655 YYYY= -23.0454 ZZZZ= -25.2373 XXXY= -0.0000 XXXZ= 4.6123 YYYX= -0.0006 YYYZ= -0.0000 ZZZX= 1.9274 ZZZY= 0.0000 XXYY= -14.1222 XXZZ= -17.6030 YYZZ= -8.0093 XXYZ= 0.0001 YYXZ= 2.2498 ZZXY= 0.0004 N-N= 4.207378011771D+01 E-N=-3.071598625623D+02 KE= 9.536482398741D+01 1\1\GINC-NODE-SW-016\FOpt\RwB97XD\def2TZVP\C1H5N1\TLA25\15-Feb-2021\0\ \# opt=(calcfc,maxcycles=50,maxstep=10) freq=noraman wB97XD scrf=(iefp cm,solvent=water) geom=connectivity def2tzvp\\Title Card Required\\0,1 \C,-1.2411602299,-0.6641675855,0.0025954672\H,-0.8962590142,-1.6992584 323,-0.0013830168\H,-0.9078539399,-0.1937033419,-0.9302451606\H,-2.332 0405355,-0.6828061535,-0.0017508711\N,-0.7712266847,0.0000611556,1.215 9835956\H,0.2402958431,0.029637168,1.2212118914\H,-1.079131519,0.96403 82996,1.2206880944\\Version=ES64L-G16RevA.03\State=1-A\HF=-95.8704845\ RMSD=9.265e-09\RMSF=1.559e-05\Dipole=0.2582604,0.36437,-0.5231485\Quad rupole=1.0616381,1.0449019,-2.10654,-0.0246613,0.5152802,0.7258957\PG= C01 [X(C1H5N1)]\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 12 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 15 16:32:47 2021. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq --------------------------------------------------------------------- 1/6=50,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "//home/q/tla25/scratch/Gau-2244.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.2411602299,-0.6641675855,0.0025954672 H,0,-0.8962590142,-1.6992584323,-0.0013830168 H,0,-0.9078539399,-0.1937033419,-0.9302451606 H,0,-2.3320405355,-0.6828061535,-0.0017508711 N,0,-0.7712266847,0.0000611556,1.2159835956 H,0,0.2402958431,0.029637168,1.2212118914 H,0,-1.079131519,0.9640382996,1.2206880944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.091 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0966 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.012 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.012 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.928 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.4485 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4318 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9283 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 114.4363 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4322 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8222 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.8213 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 106.0374 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 63.1243 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 179.3612 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -58.1294 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 58.1075 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -179.3838 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -63.1469 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241160 -0.664168 0.002595 2 1 0 -0.896259 -1.699258 -0.001383 3 1 0 -0.907854 -0.193703 -0.930245 4 1 0 -2.332041 -0.682806 -0.001751 5 7 0 -0.771227 0.000061 1.215984 6 1 0 0.240296 0.029637 1.221212 7 1 0 -1.079132 0.964038 1.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091048 0.000000 3 H 1.096641 1.769072 0.000000 4 H 1.091048 1.759160 1.769076 0.000000 5 N 1.460941 2.094111 2.159285 2.094117 0.000000 6 H 2.039878 2.403243 2.448856 2.936005 1.011968 7 H 2.039867 2.935992 2.448717 2.403380 1.011968 6 7 6 H 0.000000 7 H 1.616785 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704783 -0.000001 0.016937 2 1 0 -1.118172 0.879689 -0.478685 3 1 0 -1.058698 -0.000197 1.054899 4 1 0 -1.118215 -0.879471 -0.479039 5 7 0 0.749165 -0.000001 -0.125839 6 1 0 1.139823 0.808387 0.341040 7 1 0 1.139807 -0.808399 0.341035 --------------------------------------------------------------------- Rotational constants (GHZ): 103.6990203 22.8889346 22.0118444 Standard basis: def2TZVP (5D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 92 symmetry adapted basis functions of A symmetry. 92 basis functions, 142 primitive gaussians, 102 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0751078636 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.0737801177 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : 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 -0.704783 -0.000001 0.016937 2 H 2 1.4430 1.100 -1.118172 0.879689 -0.478685 3 H 3 1.4430 1.100 -1.058698 -0.000197 1.054899 4 H 4 1.4430 1.100 -1.118215 -0.879471 -0.479039 5 N 5 1.8300 1.100 0.749165 -0.000001 -0.125839 6 H 6 1.4430 1.100 1.139823 0.808387 0.341040 7 H 7 1.4430 1.100 1.139807 -0.808399 0.341035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 92 RedAO= T EigKep= 1.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "//home/q/tla25/scratch/Gau-2244.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33112719. 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= 1314732. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 649. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 554 98. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 649. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 581 219. Error on total polarization charges = 0.00809 SCF Done: E(RwB97XD) = -95.8704844942 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 92 NOA= 9 NOB= 9 NVA= 83 NVB= 83 **** Warning!!: The largest alpha MO coefficient is 0.10722098D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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 canonical form, NReq=33063171. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.11D-15 4.17D-09 XBig12= 7.30D+00 9.77D-01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.11D-15 4.17D-09 XBig12= 3.50D-01 1.57D-01. 21 vectors produced by pass 2 Test12= 3.11D-15 4.17D-09 XBig12= 7.31D-03 1.88D-02. 21 vectors produced by pass 3 Test12= 3.11D-15 4.17D-09 XBig12= 3.55D-05 1.59D-03. 21 vectors produced by pass 4 Test12= 3.11D-15 4.17D-09 XBig12= 2.06D-07 1.54D-04. 21 vectors produced by pass 5 Test12= 3.11D-15 4.17D-09 XBig12= 8.42D-10 7.86D-06. 11 vectors produced by pass 6 Test12= 3.11D-15 4.17D-09 XBig12= 3.80D-12 4.93D-07. 3 vectors produced by pass 7 Test12= 3.11D-15 4.17D-09 XBig12= 1.95D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 140 with 24 vectors. Isotropic polarizability for W= 0.000000 26.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41062 -10.29414 -0.97556 -0.75359 -0.57682 Alpha occ. eigenvalues -- -0.52541 -0.48713 -0.44889 -0.32818 Alpha virt. eigenvalues -- 0.11738 0.15846 0.18227 0.20384 0.21192 Alpha virt. eigenvalues -- 0.24520 0.31099 0.32518 0.35873 0.41460 Alpha virt. eigenvalues -- 0.44676 0.47273 0.51035 0.55032 0.55462 Alpha virt. eigenvalues -- 0.58743 0.60668 0.61069 0.68548 0.79079 Alpha virt. eigenvalues -- 0.79684 0.97583 0.99383 1.08894 1.25134 Alpha virt. eigenvalues -- 1.31948 1.37075 1.39054 1.48438 1.57959 Alpha virt. eigenvalues -- 1.60918 1.61743 1.62584 1.76304 1.79630 Alpha virt. eigenvalues -- 1.94405 1.97089 1.98916 2.03867 2.05797 Alpha virt. eigenvalues -- 2.08408 2.10652 2.18971 2.31225 2.40126 Alpha virt. eigenvalues -- 2.42843 2.48002 2.58801 2.64017 2.67492 Alpha virt. eigenvalues -- 2.67735 2.78774 2.83406 2.86022 3.03546 Alpha virt. eigenvalues -- 3.05217 3.09015 3.17918 3.26687 3.37403 Alpha virt. eigenvalues -- 3.39161 3.56541 3.60456 3.61167 3.86887 Alpha virt. eigenvalues -- 3.94761 4.15779 4.19694 4.41977 4.43025 Alpha virt. eigenvalues -- 4.45473 4.73545 4.87738 4.90114 4.98730 Alpha virt. eigenvalues -- 5.13116 5.16016 5.17555 5.30888 5.58842 Alpha virt. eigenvalues -- 5.84260 22.42145 31.91442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782549 0.409138 0.431634 0.409136 0.273667 -0.037143 2 H 0.409138 0.564808 -0.036528 -0.022891 -0.035465 -0.006314 3 H 0.431634 -0.036528 0.604015 -0.036535 -0.054572 -0.005720 4 H 0.409136 -0.022891 -0.036535 0.564824 -0.035472 0.007613 5 N 0.273667 -0.035465 -0.054572 -0.035472 6.703744 0.370123 6 H -0.037143 -0.006314 -0.005720 0.007613 0.370123 0.462381 7 H -0.037144 0.007613 -0.005725 -0.006308 0.370123 -0.031582 7 1 C -0.037144 2 H 0.007613 3 H -0.005725 4 H -0.006308 5 N 0.370123 6 H -0.031582 7 H 0.462382 Mulliken charges: 1 1 C -0.231838 2 H 0.119638 3 H 0.103432 4 H 0.119633 5 N -0.592148 6 H 0.240642 7 H 0.240641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110865 5 N -0.110865 APT charges: 1 1 C 0.392789 2 H -0.028973 3 H -0.089406 4 H -0.028986 5 N -0.589023 6 H 0.171797 7 H 0.171801 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.245424 5 N -0.245424 Electronic spatial extent (au): = 94.8780 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3054 Y= 0.0000 Z= 1.7215 Tot= 1.7484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8355 YY= -12.4274 ZZ= -15.3744 XY= -0.0000 XZ= 2.2985 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0436 YY= 1.4517 ZZ= -1.4953 XY= -0.0000 XZ= 2.2985 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5915 YYY= 0.0004 ZZZ= 2.3647 XYY= 2.0051 XXY= 0.0001 XXZ= 2.6554 XZZ= -0.7616 YZZ= -0.0003 YYZ= 0.5479 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.4655 YYYY= -23.0454 ZZZZ= -25.2373 XXXY= -0.0000 XXXZ= 4.6123 YYYX= -0.0006 YYYZ= -0.0000 ZZZX= 1.9274 ZZZY= 0.0000 XXYY= -14.1222 XXZZ= -17.6030 YYZZ= -8.0093 XXYZ= 0.0001 YYXZ= 2.2498 ZZXY= 0.0004 N-N= 4.207378011771D+01 E-N=-3.071598625942D+02 KE= 9.536482399016D+01 Exact polarizability: 28.648 0.000 26.689 -0.037 -0.000 25.347 Approx polarizability: 22.749 0.000 22.780 0.273 -0.000 20.929 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 2544 LenC2= 903 LenP2D= 2345. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.7795 -17.5002 0.0006 0.0006 0.0007 21.6062 Low frequencies --- 304.0626 871.7976 986.6729 Diagonal vibrational polarizability: 4.4384184 17.1801785 5.1225536 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 -- 304.0612 871.7975 986.6723 Red. masses -- 1.0303 1.1996 1.0524 Frc consts -- 0.0561 0.5372 0.6036 IR Inten -- 58.1994 222.2453 0.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 -0.06 -0.00 2 1 -0.08 -0.20 -0.30 -0.15 0.02 0.13 0.46 0.15 -0.01 3 1 0.00 0.31 0.00 0.30 -0.00 0.09 -0.00 0.28 0.00 4 1 0.08 -0.20 0.30 -0.15 -0.02 0.13 -0.46 0.15 0.01 5 7 -0.00 0.04 -0.00 0.08 -0.00 -0.08 -0.00 -0.00 -0.00 6 1 0.04 -0.26 0.49 -0.35 -0.11 0.52 -0.43 0.12 0.15 7 1 -0.04 -0.26 -0.49 -0.35 0.11 0.52 0.43 0.12 -0.15 4 5 6 A A A Frequencies -- 1079.4136 1185.9529 1352.9098 Red. masses -- 3.6678 1.3896 1.3426 Frc consts -- 2.5179 1.1516 1.4479 IR Inten -- 17.8757 14.5201 0.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.00 -0.07 -0.05 0.00 -0.14 0.00 0.14 0.00 2 1 0.17 0.02 0.10 -0.37 0.08 0.28 -0.34 -0.07 -0.08 3 1 0.63 -0.00 0.04 0.60 0.00 0.08 0.00 -0.30 -0.00 4 1 0.17 -0.02 0.10 -0.37 -0.08 0.28 0.34 -0.07 0.08 5 7 -0.31 0.00 0.03 0.03 0.00 0.10 -0.00 -0.10 0.00 6 1 -0.38 -0.00 0.08 0.15 0.09 -0.21 -0.54 0.10 0.11 7 1 -0.38 0.00 0.08 0.15 -0.09 -0.21 0.54 0.10 -0.11 7 8 9 A A A Frequencies -- 1459.1982 1493.1617 1512.9256 Red. masses -- 1.1691 1.0532 1.0329 Frc consts -- 1.4667 1.3835 1.3930 IR Inten -- 1.9557 8.7323 8.4243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.01 -0.03 0.00 0.05 -0.00 -0.04 0.00 2 1 0.55 0.31 0.01 -0.06 -0.31 -0.50 -0.32 0.05 0.39 3 1 0.40 -0.00 0.15 0.51 -0.00 0.19 0.00 0.68 0.00 4 1 0.55 -0.31 0.01 -0.06 0.32 -0.50 0.32 0.05 -0.39 5 7 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 6 1 0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.08 0.01 0.01 7 1 0.03 0.01 -0.01 0.02 -0.00 -0.01 0.08 0.01 -0.01 10 11 12 A A A Frequencies -- 1656.8490 3009.2853 3088.6205 Red. masses -- 1.0840 1.0490 1.0860 Frc consts -- 1.7533 5.5968 6.1038 IR Inten -- 42.5439 100.4935 54.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.04 0.00 -0.05 0.03 -0.00 0.08 2 1 -0.05 -0.00 0.02 -0.10 0.23 -0.15 -0.24 0.53 -0.28 3 1 0.04 0.00 -0.02 -0.27 -0.00 0.87 0.12 0.00 -0.37 4 1 -0.05 0.00 0.02 -0.10 -0.23 -0.15 -0.24 -0.53 -0.28 5 7 -0.07 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.50 -0.41 0.27 0.00 -0.01 0.00 0.00 0.01 0.01 7 1 0.50 0.41 0.27 0.00 0.01 0.00 0.00 -0.01 0.01 13 14 15 A A A Frequencies -- 3124.7958 3535.0239 3607.9649 Red. masses -- 1.1039 1.0503 1.0925 Frc consts -- 6.3505 7.7334 8.3791 IR Inten -- 45.9957 0.3217 4.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 -0.26 0.56 -0.33 0.00 -0.01 0.01 -0.01 0.01 -0.01 3 1 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 4 1 0.26 0.56 0.33 0.00 0.01 0.01 0.01 0.01 0.01 5 7 -0.00 0.00 0.00 -0.04 -0.00 -0.04 -0.00 -0.08 0.00 6 1 -0.00 -0.01 -0.01 0.27 0.58 0.29 0.27 0.56 0.32 7 1 0.00 -0.01 0.01 0.27 -0.58 0.29 -0.27 0.56 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.40365 78.84776 81.98955 X 0.99925 0.00000 0.03879 Y -0.00000 1.00000 -0.00000 Z -0.03879 0.00000 0.99925 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.97677 1.09850 1.05640 Rotational constants (GHZ): 103.69902 22.88893 22.01184 Zero-point vibrational energy 169084.0 (Joules/Mol) 40.41204 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 437.48 1254.32 1419.60 1553.04 1706.32 (Kelvin) 1946.54 2099.46 2148.33 2176.76 2383.84 4329.69 4443.84 4495.88 5086.11 5191.06 Zero-point correction= 0.064401 (Hartree/Particle) Thermal correction to Energy= 0.067819 Thermal correction to Enthalpy= 0.068763 Thermal correction to Gibbs Free Energy= 0.041483 Sum of electronic and zero-point Energies= -95.806084 Sum of electronic and thermal Energies= -95.802665 Sum of electronic and thermal Enthalpies= -95.801721 Sum of electronic and thermal Free Energies= -95.829002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.557 9.474 57.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.359 Vibrational 40.780 3.512 1.826 Vibration 1 0.695 1.666 1.394 Q Log10(Q) Ln(Q) Total Bot 0.830302D-19 -19.080764 -43.935082 Total V=0 0.347911D+11 10.541468 24.272626 Vib (Bot) 0.321673D-29 -29.492586 -67.909189 Vib (Bot) 1 0.624018D+00 -0.204803 -0.471576 Vib (V=0) 0.134786D+01 0.129645 0.298519 Vib (V=0) 1 0.129962D+01 0.113818 0.262075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679802D+07 6.832383 15.732142 Rotational 0.379699D+04 3.579440 8.241964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005817 -0.000011213 0.000006160 2 1 0.000000447 0.000005544 -0.000002272 3 1 0.000013300 0.000018300 -0.000009507 4 1 0.000004705 0.000003266 -0.000002777 5 7 -0.000007598 -0.000009826 0.000040255 6 1 -0.000027731 0.000014822 -0.000017225 7 1 0.000022694 -0.000020893 -0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040255 RMS 0.000015587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025651 RMS 0.000013507 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 --- 0.00233 0.03251 0.06163 0.06283 0.12645 Eigenvalues --- 0.14553 0.14627 0.17889 0.20041 0.32232 Eigenvalues --- 0.33923 0.34047 0.37709 0.45645 0.45656 Angle between quadratic step and forces= 49.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021336 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06178 -0.00000 0.00000 -0.00002 -0.00002 2.06177 R2 2.07235 0.00002 0.00000 0.00004 0.00004 2.07240 R3 2.06178 -0.00000 0.00000 -0.00002 -0.00002 2.06177 R4 2.76078 -0.00001 0.00000 0.00008 0.00008 2.76086 R5 1.91234 -0.00003 0.00000 -0.00002 -0.00002 1.91232 R6 1.91234 -0.00003 0.00000 -0.00002 -0.00002 1.91232 A1 1.88370 0.00001 0.00000 0.00004 0.00004 1.88374 A2 1.87533 0.00000 0.00000 0.00005 0.00005 1.87538 A3 1.90994 0.00000 0.00000 0.00001 0.00001 1.90996 A4 1.88370 0.00001 0.00000 0.00003 0.00003 1.88374 A5 1.99729 -0.00001 0.00000 -0.00013 -0.00013 1.99716 A6 1.90995 0.00000 0.00000 0.00000 0.00000 1.90996 A7 1.91676 -0.00002 0.00000 -0.00030 -0.00030 1.91646 A8 1.91674 -0.00002 0.00000 -0.00028 -0.00028 1.91646 A9 1.85070 -0.00000 0.00000 -0.00037 -0.00037 1.85033 D1 1.10173 0.00001 0.00000 0.00056 0.00056 1.10228 D2 3.13044 -0.00002 0.00000 -0.00023 -0.00023 3.13021 D3 -1.01455 0.00001 0.00000 0.00058 0.00058 -1.01397 D4 1.01417 -0.00001 0.00000 -0.00021 -0.00021 1.01396 D5 -3.13084 0.00002 0.00000 0.00062 0.00062 -3.13022 D6 -1.10212 -0.00001 0.00000 -0.00017 -0.00017 -1.10229 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.468828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.091 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,4) 1.091 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4609 -DE/DX = 0.0 ! ! R5 R(5,6) 1.012 -DE/DX = 0.0 ! ! R6 R(5,7) 1.012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4485 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9283 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.4363 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4322 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8222 -DE/DX = 0.0 ! ! A8 A(1,5,7) 109.8213 -DE/DX = 0.0 ! ! A9 A(6,5,7) 106.0374 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.1243 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 179.3612 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -58.1294 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 58.1075 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -179.3838 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -63.1469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.687858D+00 0.174836D+01 0.583190D+01 x 0.258260D+00 0.656432D+00 0.218962D+01 y 0.364370D+00 0.926136D+00 0.308926D+01 z -0.523149D+00 -0.132971D+01 -0.443544D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.268945D+02 0.398535D+01 0.443430D+01 aniso 0.287586D+01 0.426158D+00 0.474165D+00 xx 0.266732D+02 0.395257D+01 0.439782D+01 yx -0.214567D-01 -0.317955D-02 -0.353773D-02 yy 0.266589D+02 0.395045D+01 0.439546D+01 zx 0.931874D+00 0.138089D+00 0.153645D+00 zy 0.131586D+01 0.194991D+00 0.216957D+00 zz 0.273512D+02 0.405303D+01 0.450960D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -2.01402516 0.78749568 -1.54919000 1 -1.19629662 2.50938748 -2.33490833 1 -2.19689332 1.04509184 0.49894138 1 -3.90953324 0.58857497 -2.33559047 7 -0.47797400 -1.38196168 -2.29477505 1 1.27786813 -1.21823955 -1.55499862 1 -1.21569110 -2.98371555 -1.55503715 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.687858D+00 0.174836D+01 0.583190D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.687858D+00 0.174836D+01 0.583190D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.268945D+02 0.398535D+01 0.443430D+01 aniso 0.287586D+01 0.426158D+00 0.474165D+00 xx 0.273052D+02 0.404621D+01 0.450202D+01 yx -0.870470D+00 -0.128990D+00 -0.143521D+00 yy 0.279178D+02 0.413699D+01 0.460302D+01 zx -0.348139D+00 -0.515889D-01 -0.574004D-01 zy 0.491627D+00 0.728516D-01 0.810584D-01 zz 0.254604D+02 0.377284D+01 0.419785D+01 ---------------------------------------------------------------------- 1\1\GINC-NODE-SW-016\Freq\RwB97XD\def2TZVP\C1H5N1\TLA25\15-Feb-2021\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq \\Title Card Required\\0,1\C,-1.2411602299,-0.6641675855,0.0025954672\ H,-0.8962590142,-1.6992584323,-0.0013830168\H,-0.9078539399,-0.1937033 419,-0.9302451606\H,-2.3320405355,-0.6828061535,-0.0017508711\N,-0.771 2266847,0.0000611556,1.2159835956\H,0.2402958431,0.029637168,1.2212118 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2089,0.00001463\\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 6 minutes 33.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.5 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 15 16:33:13 2021. ######################################################################## ----------------------! Balena Job Details !---------------------------- JobID : 3921504 No. of nodes : 1 No. of CPUs : 16 Timelimit : 06:00:00 Elapsed time : 00:01:16 Nodelist : node-sw-016 ########################################################################