Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556860/Gau-23524.inp" -scrdir="/scratch/webmo-13362/556860/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23525. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=8,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=8/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=8,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=8/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ CH3N2(+1) protonated diazomethane in ether ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.52 N 0. 0. 2.69 H 0.88998 0.51383 -0.36333 H 0. -1.02766 -0.36333 H -0.88998 0.51383 -0.36333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 27 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 7 0 0.000000 0.000000 2.690000 4 1 0 0.889981 0.513831 -0.363333 5 1 0 0.000000 -1.027662 -0.363333 6 1 0 -0.889981 0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 N 2.690000 1.170000 0.000000 4 H 1.090000 2.145468 3.221635 0.000000 5 H 1.090000 2.145468 3.221635 1.779963 0.000000 6 H 1.090000 2.145468 3.221635 1.779963 1.779963 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.233913 2 7 0 0.000000 0.000000 0.286087 3 7 0 0.000000 0.000000 1.456087 4 1 0 0.000000 1.027662 -1.597246 5 1 0 0.889981 -0.513831 -1.597246 6 1 0 -0.889981 -0.513831 -1.597246 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742739 8.7300947 8.7300947 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.3059971661 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.233913 2 N 2 1.8300 1.100 0.000000 0.000000 0.286087 3 N 3 1.8300 1.100 0.000000 0.000000 1.456087 4 H 4 1.4430 1.100 0.000000 1.027662 -1.597246 5 H 5 1.4430 1.100 0.889981 -0.513831 -1.597246 6 H 6 1.4430 1.100 -0.889981 -0.513831 -1.597246 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.15D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1508043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 334. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 601 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 334. Iteration 1 A^-1*A deviation from orthogonality is 9.32D-16 for 708 184. Error on total polarization charges = 0.00375 SCF Done: E(RB3LYP) = -149.145661562 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0135 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (E) (E) (?A) (?A) (?A) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.65038 -14.63160 -10.37794 -1.24769 -0.93970 Alpha occ. eigenvalues -- -0.71574 -0.61995 -0.61994 -0.60291 -0.52678 Alpha occ. eigenvalues -- -0.52676 Alpha virt. eigenvalues -- -0.20277 -0.20276 -0.05795 0.03886 0.08131 Alpha virt. eigenvalues -- 0.08134 0.23826 0.39527 0.42764 0.42764 Alpha virt. eigenvalues -- 0.55374 0.55374 0.55430 0.61060 0.67492 Alpha virt. eigenvalues -- 0.67494 0.77204 0.77403 0.77405 0.90949 Alpha virt. eigenvalues -- 1.23558 1.23559 1.24887 1.32178 1.32178 Alpha virt. eigenvalues -- 1.39216 1.70881 1.70881 1.75613 1.75614 Alpha virt. eigenvalues -- 1.86136 2.07496 2.07497 2.33124 2.49806 Alpha virt. eigenvalues -- 2.49806 2.86406 3.26570 3.57000 4.22455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101339 0.180014 -0.020223 0.356642 0.356642 0.356642 2 N 0.180014 6.084232 0.543630 -0.016487 -0.016487 -0.016487 3 N -0.020223 0.543630 6.338128 -0.000195 -0.000195 -0.000195 4 H 0.356642 -0.016487 -0.000195 0.377203 -0.016984 -0.016984 5 H 0.356642 -0.016487 -0.000195 -0.016984 0.377203 -0.016984 6 H 0.356642 -0.016487 -0.000195 -0.016984 -0.016984 0.377203 Mulliken charges: 1 1 C -0.331054 2 N 0.241586 3 N 0.139050 4 H 0.316806 5 H 0.316806 6 H 0.316806 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.619364 2 N 0.241586 3 N 0.139050 Electronic spatial extent (au): = 153.9215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.4685 Tot= 2.4685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5703 YY= -14.5703 ZZ= -7.9934 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1923 YY= -2.1923 ZZ= 4.3846 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1924 ZZZ= -8.4472 XYY= 0.0000 XXY= -1.1924 XXZ= -1.7197 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.7197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0655 YYYY= -17.0655 ZZZZ= -129.4684 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -2.0230 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.6885 XXZZ= -23.3820 YYZZ= -23.3820 XXYZ= 2.0230 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.330599716611D+01 E-N=-4.660797370170D+02 KE= 1.471525941800D+02 Symmetry A' KE= 1.414751959535D+02 Symmetry A" KE= 5.677398226488D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027726 -0.000016007 0.007118515 2 7 0.000120760 0.000069721 0.125319269 3 7 0.000003109 0.000001795 -0.163330055 4 1 0.005008484 0.002891650 0.010240685 5 1 -0.000094893 -0.005729957 0.010325793 6 1 -0.005009734 0.002782799 0.010325793 ------------------------------------------------------------------- Cartesian Forces: Max 0.163330055 RMS 0.048790689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163330055 RMS 0.040936724 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30367 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 1.21467 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04337 A8 0.00000 0.00000 0.04337 D1 0.00000 0.00000 0.00000 0.00235 D2 0.00000 0.00000 0.00000 0.00000 0.00235 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00235 D4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.04337 0.04337 0.05086 0.05718 0.08643 Eigenvalues --- 0.16000 0.16000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 1.21467 RFO step: Lambda=-2.93575629D-02 EMin= 4.33726402D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07724811 RMS(Int)= 0.00221287 Iteration 2 RMS(Cart)= 0.00133967 RMS(Int)= 0.00179236 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00179236 ClnCor: largest displacement from symmetrization is 2.33D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.03801 0.00000 -0.11414 -0.11414 2.75824 R2 2.05980 0.00206 0.00000 0.00545 0.00696 2.06676 R3 2.05980 0.00195 0.00000 0.00517 0.00696 2.06676 R4 2.05980 0.00195 0.00000 0.00517 0.00696 2.06676 R5 2.21098 -0.16333 0.00000 -0.13129 -0.13130 2.07968 A1 1.91063 -0.00264 0.00000 -0.04378 -0.04318 1.86745 A2 1.91063 -0.00412 0.00000 -0.04881 -0.04318 1.86745 A3 1.91063 -0.00809 0.00000 -0.05541 -0.04318 1.86745 A4 1.91063 0.00110 0.00000 0.04167 0.04113 1.95177 A5 1.91063 0.00653 0.00000 0.05327 0.04113 1.95177 A6 1.91063 0.00722 0.00000 0.05306 0.04113 1.95177 A7 3.14159 0.00016 0.00000 0.00222 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09440 0.00509 0.00000 0.05799 0.05491 -2.03949 D2 2.09440 -0.00419 0.00000 -0.05493 -0.05491 2.03949 D3 -2.09440 0.00558 0.00000 0.06122 0.05491 -2.03949 D4 2.09440 0.00977 0.00000 0.11615 0.10982 2.20421 Item Value Threshold Converged? Maximum Force 0.163330 0.000450 NO RMS Force 0.040937 0.000300 NO Maximum Displacement 0.232123 0.001800 NO RMS Displacement 0.074871 0.001200 NO Predicted change in Energy=-1.561422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.007046 2 7 0 0.000000 0.000000 1.466647 3 7 0 0.000000 0.000000 2.567166 4 1 0 0.905784 0.522955 -0.312663 5 1 0 -0.000000 -1.045910 -0.312663 6 1 0 -0.905784 0.522955 -0.312663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459600 0.000000 3 N 2.560119 1.100519 0.000000 4 H 1.093682 2.063945 3.063877 0.000000 5 H 1.093682 2.063945 3.063877 1.811569 0.000000 6 H 1.093682 2.063945 3.063877 1.811569 1.811569 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.181692 2 7 0 0.000000 0.000000 0.277909 3 7 0 0.000000 0.000000 1.378428 4 1 0 0.000000 1.045910 -1.501401 5 1 0 0.905784 -0.522955 -1.501401 6 1 0 -0.905784 -0.522955 -1.501401 --------------------------------------------------------------------- Rotational constants (GHZ): 152.7996997 9.6356201 9.6356201 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.0666421945 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.181692 2 N 2 1.8300 1.100 0.000000 0.000000 0.277909 3 N 3 1.8300 1.100 0.000000 0.000000 1.378428 4 H 4 1.4430 1.100 0.000000 1.045910 -1.501401 5 H 5 1.4430 1.100 0.905784 -0.522955 -1.501401 6 H 6 1.4430 1.100 -0.905784 -0.522955 -1.501401 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.24D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (E) (E) (?A) (?A) (?A) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1461612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.10D-15 for 575 218. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 591 472. Error on total polarization charges = 0.00353 SCF Done: E(RB3LYP) = -149.161636692 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0107 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122427 0.000070683 0.001205121 2 7 0.000025021 0.000014446 -0.013207705 3 7 0.000001893 0.000001093 0.004840522 4 1 -0.000056416 -0.000032572 0.002253813 5 1 -0.000049756 -0.000021120 0.002454124 6 1 -0.000043168 -0.000032530 0.002454124 ------------------------------------------------------------------- Cartesian Forces: Max 0.013207705 RMS 0.003467968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008367182 RMS 0.002521499 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-02 DEPred=-1.56D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4811D-01 Trust test= 1.02D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29000 R2 0.00023 0.34818 R3 0.00034 0.00004 0.34816 R4 0.00034 0.00004 0.00003 0.34816 R5 -0.02934 -0.00208 -0.00146 -0.00146 1.27006 A1 -0.00659 0.00041 0.00041 0.00041 -0.02775 A2 -0.00545 0.00030 0.00031 0.00031 -0.02129 A3 -0.00209 -0.00001 0.00001 0.00001 -0.00222 A4 0.00746 -0.00050 -0.00050 -0.00050 0.03319 A5 0.00283 -0.00006 -0.00008 -0.00008 0.00689 A6 0.00227 -0.00001 -0.00003 -0.00003 0.00371 A7 -0.00002 0.00000 0.00000 0.00000 -0.00011 A8 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 -0.00425 0.00040 0.00038 0.00038 -0.02431 D2 0.00341 -0.00032 -0.00031 -0.00031 0.01951 D3 -0.00445 0.00042 0.00040 0.00040 -0.02545 D4 -0.00786 0.00074 0.00071 0.00071 -0.04496 A1 A2 A3 A4 A5 A1 0.15839 A2 -0.00152 0.15861 A3 -0.00126 -0.00101 0.15972 A4 0.00162 0.00158 0.00147 0.15842 A5 0.00127 0.00106 0.00045 -0.00143 0.15942 A6 0.00123 0.00100 0.00032 -0.00141 -0.00048 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00030 -0.00046 -0.00094 0.00012 0.00077 D2 0.00024 0.00037 0.00075 -0.00009 -0.00062 D3 -0.00032 -0.00049 -0.00098 0.00013 0.00081 D4 -0.00056 -0.00085 -0.00173 0.00022 0.00143 A6 A7 A8 D1 D2 A6 0.15964 A7 0.00000 0.04337 A8 -0.00000 -0.00000 0.04337 D1 0.00085 0.00000 -0.00000 0.00297 D2 -0.00068 -0.00000 0.00000 -0.00050 0.00276 D3 0.00089 0.00000 -0.00000 0.00065 -0.00053 D4 0.00158 0.00001 -0.00000 0.00116 -0.00093 D3 D4 D3 0.00303 D4 0.00121 0.00449 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.04337 0.04916 0.05695 0.09124 Eigenvalues --- 0.16000 0.16091 0.28920 0.34813 0.34813 Eigenvalues --- 0.34824 1.27177 RFO step: Lambda=-3.78591549D-04 EMin= 4.33726348D-02 Quartic linear search produced a step of 0.02612. Iteration 1 RMS(Cart)= 0.01363998 RMS(Int)= 0.00017983 Iteration 2 RMS(Cart)= 0.00009602 RMS(Int)= 0.00015442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015442 ClnCor: largest displacement from symmetrization is 7.94D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75824 -0.00837 -0.00298 -0.02378 -0.02676 2.73148 R2 2.06676 -0.00070 0.00018 -0.00229 -0.00074 2.06602 R3 2.06676 -0.00071 0.00018 -0.00229 -0.00074 2.06602 R4 2.06676 -0.00071 0.00018 -0.00229 -0.00074 2.06602 R5 2.07968 0.00484 -0.00343 0.00808 0.00464 2.08432 A1 1.86745 -0.00039 -0.00113 -0.00940 -0.01034 1.85711 A2 1.86745 -0.00079 -0.00113 -0.01221 -0.01034 1.85711 A3 1.86745 -0.00158 -0.00113 -0.01295 -0.01034 1.85711 A4 1.95177 0.00008 0.00107 0.00970 0.00922 1.96098 A5 1.95177 0.00112 0.00107 0.01092 0.00922 1.96098 A6 1.95177 0.00128 0.00107 0.01060 0.00922 1.96098 A7 3.14159 0.00014 0.00000 0.00324 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.03949 0.00090 0.00143 0.01343 0.01375 -2.02574 D2 2.03949 -0.00081 -0.00143 -0.01321 -0.01375 2.02574 D3 -2.03949 0.00121 0.00143 0.01678 0.01375 -2.02574 D4 2.20421 0.00201 0.00287 0.02999 0.02750 2.23171 Item Value Threshold Converged? Maximum Force 0.008367 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.031360 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-2.245832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.004613 2 7 0 -0.000000 0.000000 1.450051 3 7 0 -0.000000 0.000000 2.553026 4 1 0 0.908274 0.524392 -0.304152 5 1 0 -0.000000 -1.048784 -0.304152 6 1 0 -0.908274 0.524392 -0.304152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445439 0.000000 3 N 2.548413 1.102975 0.000000 4 H 1.093290 2.043814 3.043586 0.000000 5 H 1.093290 2.043814 3.043586 1.816547 0.000000 6 H 1.093290 2.043814 3.043586 1.816547 1.816547 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.175247 2 7 0 0.000000 0.000000 0.270192 3 7 0 0.000000 0.000000 1.373167 4 1 0 0.000000 1.048784 -1.484011 5 1 0 0.908274 -0.524392 -1.484011 6 1 0 -0.908274 -0.524392 -1.484011 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9632997 9.7436243 9.7436243 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.2811870653 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.175247 2 N 2 1.8300 1.100 0.000000 0.000000 0.270192 3 N 3 1.8300 1.100 0.000000 0.000000 1.373167 4 H 4 1.4430 1.100 0.000000 1.048784 -1.484011 5 H 5 1.4430 1.100 0.908274 -0.524392 -1.484011 6 H 6 1.4430 1.100 -0.908274 -0.524392 -1.484011 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.25D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1457427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 608 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 580 464. Error on total polarization charges = 0.00349 SCF Done: E(RB3LYP) = -149.161826100 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0106 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145243 0.000083856 0.000124848 2 7 0.000005496 0.000003173 0.001721604 3 7 0.000001402 0.000000809 -0.002008005 4 1 -0.000242701 -0.000140124 -0.000055521 5 1 -0.000037249 0.000169087 0.000108537 6 1 0.000127809 -0.000116802 0.000108537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008005 RMS 0.000632671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008005 RMS 0.000502271 Search for a local minimum. Step number 3 out of a maximum of 27 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= -1.89D-04 DEPred=-2.25D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 8.4853D-01 1.5411D-01 Trust test= 8.43D-01 RLast= 5.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26456 R2 0.00402 0.34850 R3 0.00494 0.00041 0.34857 R4 0.00494 0.00041 0.00045 0.34857 R5 -0.04900 -0.00499 -0.00482 -0.00482 1.29349 A1 -0.03422 -0.00005 -0.00001 -0.00001 -0.01903 A2 -0.02766 0.00014 0.00022 0.00022 -0.01567 A3 -0.01041 0.00061 0.00078 0.00078 -0.00459 A4 0.03812 0.00025 0.00025 0.00025 0.02197 A5 0.01446 -0.00039 -0.00052 -0.00052 0.00663 A6 0.01136 -0.00048 -0.00063 -0.00063 0.00490 A7 -0.00068 -0.00003 -0.00004 -0.00004 0.00025 A8 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.02143 -0.00059 -0.00071 -0.00071 -0.01427 D2 0.01877 0.00056 0.00067 0.00067 0.01056 D3 -0.02499 -0.00075 -0.00089 -0.00089 -0.01356 D4 -0.04376 -0.00130 -0.00156 -0.00156 -0.02412 A1 A2 A3 A4 A5 A1 0.15197 A2 -0.00777 0.15276 A3 -0.00712 -0.00587 0.15743 A4 0.00753 0.00759 0.00780 0.15328 A5 0.00664 0.00572 0.00327 -0.00701 0.15634 A6 0.00652 0.00547 0.00268 -0.00705 -0.00322 A7 -0.00003 -0.00006 -0.00013 0.00000 0.00009 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00066 -0.00160 -0.00409 -0.00042 0.00300 D2 0.00059 0.00141 0.00358 0.00036 -0.00262 D3 -0.00084 -0.00191 -0.00476 -0.00042 0.00350 D4 -0.00143 -0.00332 -0.00834 -0.00077 0.00612 A6 A7 A8 D1 D2 A6 0.15727 A7 0.00011 0.04338 A8 -0.00000 -0.00000 0.04337 D1 0.00344 0.00009 -0.00000 0.00556 D2 -0.00301 -0.00008 0.00000 -0.00279 0.00478 D3 0.00401 0.00010 -0.00000 0.00368 -0.00320 D4 0.00701 0.00018 -0.00000 0.00647 -0.00564 D3 D4 D3 0.00657 D4 0.00742 0.01541 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04337 0.04337 0.05331 0.06254 0.09249 Eigenvalues --- 0.16000 0.16427 0.26434 0.34813 0.34813 Eigenvalues --- 0.35011 1.29603 RFO step: Lambda=-4.72380481D-06 EMin= 4.33702693D-02 Quartic linear search produced a step of -0.00449. Iteration 1 RMS(Cart)= 0.00142593 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 4.50D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73148 -0.00029 0.00012 -0.00151 -0.00139 2.73009 R2 2.06602 -0.00024 0.00000 -0.00070 0.00031 2.06633 R3 2.06602 -0.00020 0.00000 -0.00058 0.00031 2.06633 R4 2.06602 -0.00020 0.00000 -0.00058 0.00031 2.06633 R5 2.08432 -0.00201 -0.00002 -0.00160 -0.00163 2.08269 A1 1.85711 0.00008 0.00005 0.00141 0.00159 1.85870 A2 1.85711 -0.00003 0.00005 -0.00046 0.00159 1.85870 A3 1.85711 -0.00006 0.00005 -0.00046 0.00159 1.85870 A4 1.96098 -0.00001 -0.00004 -0.00003 -0.00140 1.95958 A5 1.96098 0.00000 -0.00004 -0.00008 -0.00140 1.95958 A6 1.96098 0.00002 -0.00004 -0.00033 -0.00140 1.95958 A7 3.14159 0.00011 0.00000 0.00253 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 -2.02574 -0.00007 -0.00006 -0.00141 -0.00213 -2.02787 D2 2.02574 0.00006 0.00006 0.00138 0.00213 2.02787 D3 -2.02574 0.00007 -0.00006 0.00100 -0.00213 -2.02787 D4 2.23171 0.00001 -0.00012 -0.00038 -0.00426 2.22745 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-3.780850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.005066 2 7 0 -0.000000 0.000000 1.449768 3 7 0 -0.000000 0.000000 2.551882 4 1 0 0.907983 0.524224 -0.305414 5 1 0 -0.000000 -1.048449 -0.305414 6 1 0 -0.907983 0.524224 -0.305414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444702 0.000000 3 N 2.546816 1.102114 0.000000 4 H 1.093455 2.044483 3.043581 0.000000 5 H 1.093455 2.044483 3.043581 1.815967 0.000000 6 H 1.093455 2.044483 3.043581 1.815967 1.815967 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.174312 2 7 0 0.000000 0.000000 0.270390 3 7 0 0.000000 0.000000 1.372503 4 1 0 0.000000 1.048449 -1.484793 5 1 0 0.907983 -0.524224 -1.484793 6 1 0 -0.907983 -0.524224 -1.484793 --------------------------------------------------------------------- Rotational constants (GHZ): 152.0604690 9.7520623 9.7520623 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.3100640335 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.174312 2 N 2 1.8300 1.100 0.000000 0.000000 0.270390 3 N 3 1.8300 1.100 0.000000 0.000000 1.372503 4 H 4 1.4430 1.100 0.000000 1.048449 -1.484793 5 H 5 1.4430 1.100 0.907983 -0.524224 -1.484793 6 H 6 1.4430 1.100 -0.907983 -0.524224 -1.484793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.24D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1461612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 692. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 207 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 692. Iteration 1 A^-1*A deviation from orthogonality is 9.30D-16 for 584 470. Error on total polarization charges = 0.00348 SCF Done: E(RB3LYP) = -149.161827181 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0106 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143949 0.000083109 -0.000582275 2 7 0.000006790 0.000003920 -0.000829457 3 7 0.000001379 0.000000796 0.000621274 4 1 -0.000279612 -0.000161434 0.000151417 5 1 -0.000036614 0.000210636 0.000319520 6 1 0.000164109 -0.000137027 0.000319520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829457 RMS 0.000321757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621274 RMS 0.000225267 Search for a local minimum. Step number 4 out of a maximum of 27 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= -1.08D-06 DEPred=-3.78D-07 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-03 DXNew= 8.4853D-01 2.1249D-02 Trust test= 2.86D+00 RLast= 7.08D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25691 R2 0.00665 0.34767 R3 0.00760 -0.00044 0.34771 R4 0.00760 -0.00044 -0.00041 0.34771 R5 -0.04532 -0.00811 -0.00820 -0.00820 1.74337 A1 -0.02053 -0.00468 -0.00468 -0.00468 0.06522 A2 -0.01466 -0.00422 -0.00419 -0.00419 0.05782 A3 0.00083 -0.00306 -0.00295 -0.00295 0.04188 A4 0.02516 0.00467 0.00470 0.00470 -0.06494 A5 0.00392 0.00308 0.00300 0.00300 -0.04323 A6 0.00126 0.00282 0.00272 0.00272 -0.03856 A7 -0.00063 -0.00005 -0.00005 -0.00005 0.00129 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.01940 -0.00139 -0.00150 -0.00150 0.01886 D2 0.01709 0.00122 0.00132 0.00132 -0.01828 D3 -0.02273 -0.00164 -0.00176 -0.00176 0.02479 D4 -0.03983 -0.00286 -0.00308 -0.00308 0.04307 A1 A2 A3 A4 A5 A1 0.14240 A2 -0.01732 0.14325 A3 -0.01647 -0.01514 0.14844 A4 0.01603 0.01611 0.01619 0.14575 A5 0.01485 0.01389 0.01126 -0.01434 0.14927 A6 0.01470 0.01358 0.01057 -0.01437 -0.01022 A7 0.00001 -0.00002 -0.00010 -0.00004 0.00006 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00078 -0.00176 -0.00431 -0.00038 0.00311 D2 0.00052 0.00138 0.00362 0.00049 -0.00258 D3 -0.00076 -0.00189 -0.00484 -0.00058 0.00346 D4 -0.00128 -0.00327 -0.00846 -0.00107 0.00605 A6 A7 A8 D1 D2 A6 0.15035 A7 0.00008 0.04338 A8 -0.00000 -0.00000 0.04337 D1 0.00361 0.00010 -0.00000 0.00563 D2 -0.00302 -0.00009 0.00000 -0.00288 0.00488 D3 0.00404 0.00011 -0.00000 0.00379 -0.00334 D4 0.00706 0.00020 -0.00000 0.00668 -0.00587 D3 D4 D3 0.00674 D4 0.00773 0.01594 ITU= 1 1 1 0 Eigenvalues --- 0.04335 0.04337 0.04481 0.05651 0.09226 Eigenvalues --- 0.15918 0.16000 0.26049 0.34806 0.34813 Eigenvalues --- 0.34837 1.74522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.21915299D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.30801 0.69199 Iteration 1 RMS(Cart)= 0.00147932 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 4.56D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73009 -0.00021 0.00096 -0.00101 -0.00004 2.73005 R2 2.06633 -0.00034 -0.00021 -0.00078 0.00001 2.06634 R3 2.06633 -0.00030 -0.00021 -0.00066 0.00001 2.06634 R4 2.06633 -0.00030 -0.00021 -0.00066 0.00001 2.06634 R5 2.08269 0.00062 0.00113 -0.00072 0.00040 2.08309 A1 1.85870 0.00004 -0.00110 0.00111 0.00015 1.85885 A2 1.85870 -0.00010 -0.00110 -0.00077 0.00015 1.85885 A3 1.85870 -0.00019 -0.00110 -0.00078 0.00015 1.85885 A4 1.95958 -0.00001 0.00097 0.00022 -0.00013 1.95945 A5 1.95958 0.00009 0.00097 0.00020 -0.00013 1.95945 A6 1.95958 0.00013 0.00097 -0.00003 -0.00013 1.95945 A7 3.14159 0.00011 0.00000 0.00256 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.02787 0.00001 0.00147 -0.00099 -0.00020 -2.02807 D2 2.02787 -0.00001 -0.00147 0.00097 0.00020 2.02807 D3 -2.02787 0.00016 0.00147 0.00141 -0.00020 -2.02807 D4 2.22745 0.00017 0.00295 0.00044 -0.00040 2.22705 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.001720 0.001800 YES RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-8.211075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.004316 2 7 0 -0.000000 0.000000 1.448995 3 7 0 -0.000000 0.000000 2.551321 4 1 0 0.907949 0.524205 -0.306324 5 1 0 -0.000000 -1.048410 -0.306324 6 1 0 -0.907949 0.524205 -0.306324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444679 0.000000 3 N 2.547005 1.102326 0.000000 4 H 1.093462 2.044580 3.043895 0.000000 5 H 1.093462 2.044580 3.043895 1.815899 0.000000 6 H 1.093462 2.044580 3.043895 1.815899 1.815899 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.174342 2 7 0 0.000000 0.000000 0.270337 3 7 0 0.000000 0.000000 1.372663 4 1 0 0.000000 1.048410 -1.484982 5 1 0 0.907949 -0.524205 -1.484982 6 1 0 -0.907949 -0.524205 -1.484982 --------------------------------------------------------------------- Rotational constants (GHZ): 152.0718055 9.7505522 9.7505522 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.3044691164 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.174342 2 N 2 1.8300 1.100 0.000000 0.000000 0.270337 3 N 3 1.8300 1.100 0.000000 0.000000 1.372663 4 H 4 1.4430 1.100 0.000000 1.048410 -1.484982 5 H 5 1.4430 1.100 0.907949 -0.524205 -1.484982 6 H 6 1.4430 1.100 -0.907949 -0.524205 -1.484982 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.24D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1461612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 692. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 603 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 692. Iteration 1 A^-1*A deviation from orthogonality is 9.80D-16 for 664 211. Error on total polarization charges = 0.00348 SCF Done: E(RB3LYP) = -149.161827196 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0106 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143806 0.000083026 -0.000616810 2 7 0.000006951 0.000004013 -0.000216155 3 7 0.000001382 0.000000798 -0.000018475 4 1 -0.000275958 -0.000159324 0.000171497 5 1 -0.000036583 0.000206337 0.000339972 6 1 0.000160402 -0.000134850 0.000339972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616810 RMS 0.000224239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340757 RMS 0.000173824 Search for a local minimum. Step number 5 out of a maximum of 27 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 5 DE= -1.53D-08 DEPred=-8.21D-08 R= 1.86D-01 Trust test= 1.86D-01 RLast= 7.52D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24041 R2 0.00816 0.34769 R3 0.00912 -0.00041 0.34774 R4 0.00912 -0.00041 -0.00039 0.34774 R5 -0.02042 -0.01395 -0.01419 -0.01419 1.63605 A1 -0.00818 -0.00580 -0.00580 -0.00580 0.04378 A2 -0.00344 -0.00523 -0.00520 -0.00520 0.03692 A3 0.00917 -0.00383 -0.00372 -0.00372 0.02284 A4 0.01293 0.00578 0.00580 0.00580 -0.04505 A5 -0.00437 0.00386 0.00378 0.00378 -0.02592 A6 -0.00631 0.00352 0.00343 0.00343 -0.02170 A7 -0.00053 -0.00007 -0.00007 -0.00007 0.00142 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.01593 -0.00168 -0.00178 -0.00178 0.01675 D2 0.01412 0.00150 0.00158 0.00158 -0.01704 D3 -0.01878 -0.00201 -0.00212 -0.00212 0.02319 D4 -0.03290 -0.00351 -0.00371 -0.00371 0.04023 A1 A2 A3 A4 A5 A1 0.13668 A2 -0.02283 0.13797 A3 -0.02148 -0.01989 0.14427 A4 0.02137 0.02126 0.02091 0.14079 A5 0.01951 0.01832 0.01519 -0.01872 0.14559 A6 0.01922 0.01788 0.01434 -0.01863 -0.01377 A7 -0.00002 -0.00005 -0.00013 -0.00002 0.00009 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00131 -0.00233 -0.00495 0.00006 0.00366 D2 0.00099 0.00189 0.00420 0.00009 -0.00308 D3 -0.00142 -0.00260 -0.00564 -0.00002 0.00415 D4 -0.00241 -0.00449 -0.00984 -0.00012 0.00723 A6 A7 A8 D1 D2 A6 0.14696 A7 0.00011 0.04338 A8 -0.00000 -0.00000 0.04337 D1 0.00419 0.00010 -0.00000 0.00574 D2 -0.00355 -0.00009 0.00000 -0.00299 0.00498 D3 0.00476 0.00012 -0.00000 0.00393 -0.00346 D4 0.00831 0.00022 -0.00000 0.00691 -0.00610 D3 D4 D3 0.00691 D4 0.00802 0.01647 ITU= 0 1 1 1 0 Eigenvalues --- 0.04005 0.04337 0.04339 0.05609 0.09223 Eigenvalues --- 0.15733 0.16001 0.24746 0.34809 0.34813 Eigenvalues --- 0.34854 1.63682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.42942923D-06. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 0.00000 Iteration 1 RMS(Cart)= 0.00153172 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 4.49D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73005 -0.00023 0.00013 0.00021 0.00034 2.73039 R2 2.06634 -0.00034 -0.00004 -0.00096 -0.00001 2.06634 R3 2.06634 -0.00030 -0.00004 -0.00084 -0.00001 2.06634 R4 2.06634 -0.00030 -0.00004 -0.00084 -0.00001 2.06634 R5 2.08309 -0.00002 -0.00120 0.00114 -0.00007 2.08302 A1 1.85885 0.00004 -0.00045 0.00017 -0.00014 1.85872 A2 1.85885 -0.00010 -0.00045 -0.00168 -0.00014 1.85872 A3 1.85885 -0.00020 -0.00045 -0.00168 -0.00014 1.85872 A4 1.95945 -0.00001 0.00040 0.00102 0.00012 1.95957 A5 1.95945 0.00010 0.00040 0.00102 0.00012 1.95957 A6 1.95945 0.00014 0.00040 0.00078 0.00012 1.95957 A7 3.14159 0.00011 0.00000 0.00253 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -2.02807 0.00002 0.00060 0.00026 0.00018 -2.02789 D2 2.02807 -0.00002 -0.00060 -0.00026 -0.00018 2.02789 D3 -2.02807 0.00017 0.00060 0.00262 0.00018 -2.02789 D4 2.22705 0.00019 0.00120 0.00288 0.00036 2.22741 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-7.775616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4447 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.0935 -DE/DX = -0.0003 ! ! R3 R(1,5) 1.0935 -DE/DX = -0.0003 ! ! R4 R(1,6) 1.0935 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.5044 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.5044 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 106.5044 -DE/DX = -0.0002 ! ! A4 A(4,1,5) 112.2681 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.2681 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 112.2681 -DE/DX = 0.0001 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0001 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -116.1997 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 116.1997 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -116.1997 -DE/DX = 0.0002 ! ! D4 D(4,1,6,5) 127.6005 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.004316 2 7 0 -0.000000 0.000000 1.448995 3 7 0 -0.000000 0.000000 2.551321 4 1 0 0.907949 0.524205 -0.306324 5 1 0 -0.000000 -1.048410 -0.306324 6 1 0 -0.907949 0.524205 -0.306324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444679 0.000000 3 N 2.547005 1.102326 0.000000 4 H 1.093462 2.044580 3.043895 0.000000 5 H 1.093462 2.044580 3.043895 1.815899 0.000000 6 H 1.093462 2.044580 3.043895 1.815899 1.815899 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.174342 2 7 0 0.000000 0.000000 0.270337 3 7 0 0.000000 0.000000 1.372663 4 1 0 0.000000 1.048410 -1.484982 5 1 0 0.907949 -0.524205 -1.484982 6 1 0 -0.907949 -0.524205 -1.484982 --------------------------------------------------------------------- Rotational constants (GHZ): 152.0718055 9.7505522 9.7505522 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64320 -14.61370 -10.37330 -1.29316 -0.96909 Alpha occ. eigenvalues -- -0.69936 -0.64865 -0.64864 -0.59966 -0.53203 Alpha occ. eigenvalues -- -0.53203 Alpha virt. eigenvalues -- -0.17504 -0.17503 -0.00178 0.03048 0.08043 Alpha virt. eigenvalues -- 0.08044 0.24554 0.40239 0.42818 0.42821 Alpha virt. eigenvalues -- 0.55028 0.55030 0.56895 0.67313 0.67313 Alpha virt. eigenvalues -- 0.69217 0.77244 0.77245 0.77849 0.94668 Alpha virt. eigenvalues -- 1.24772 1.24772 1.28622 1.29667 1.29667 Alpha virt. eigenvalues -- 1.39761 1.75787 1.75788 1.80621 1.80621 Alpha virt. eigenvalues -- 1.95271 2.08605 2.08605 2.40463 2.59544 Alpha virt. eigenvalues -- 2.59545 2.93770 3.34940 3.70779 4.28451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122711 0.187652 -0.039200 0.357351 0.357351 0.357351 2 N 0.187652 5.944652 0.602192 -0.020443 -0.020443 -0.020443 3 N -0.039200 0.602192 6.366609 -0.000052 -0.000052 -0.000052 4 H 0.357351 -0.020443 -0.000052 0.376993 -0.014563 -0.014563 5 H 0.357351 -0.020443 -0.000052 -0.014563 0.376993 -0.014563 6 H 0.357351 -0.020443 -0.000052 -0.014563 -0.014563 0.376993 Mulliken charges: 1 1 C -0.343217 2 N 0.326834 3 N 0.070554 4 H 0.315276 5 H 0.315276 6 H 0.315276 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.602612 2 N 0.326834 3 N 0.070554 Electronic spatial extent (au): = 142.1212 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3564 Tot= 2.3564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.1770 YY= -14.1770 ZZ= -9.6369 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5134 YY= -1.5134 ZZ= 3.0267 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.2938 ZZZ= -6.5925 XYY= 0.0000 XXY= -1.2938 XXZ= -1.5984 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5981 YYYY= -16.5981 ZZZZ= -122.5710 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.0154 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.5327 XXZZ= -21.3254 YYZZ= -21.3254 XXYZ= 2.0154 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.630446911636D+01 E-N=-4.722689897331D+02 KE= 1.476022423735D+02 Symmetry A' KE= 1.418631261474D+02 Symmetry A" KE= 5.739116226100D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C1H3N2(1+)\BESSELMAN\16-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geo m=Connectivity\\CH3N2(+1) protonated diazomethane in ether\\1,1\C,0.,0 .,0.0043160315\N,0.,0.,1.4489951861\N,0.,0.,2.5513208709\H,0.907949476 ,0.5242048701,-0.3063237547\H,-0.0000000037,-1.0484097466,-0.306323754 7\H,-0.9079494723,0.5242048765,-0.3063237547\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-149.1618272\RMSD=2.022e-09\RMSF=2.242e-04\Dipole=0.,0. ,-0.9270817\Quadrupole=-1.1251539,-1.1251539,2.2503079,0.,0.,0.\PG=C03 V [C3(C1N1N1),3SGV(H1)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 3 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 13:00:03 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.chk" ------------------------------------------ CH3N2(+1) protonated diazomethane in ether ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0043160315 N,0,0.,0.,1.4489951861 N,0,0.,0.,2.5513208709 H,0,0.907949476,0.5242048701,-0.3063237547 H,0,-0.0000000037,-1.0484097466,-0.3063237547 H,0,-0.9079494723,0.5242048765,-0.3063237547 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4447 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.5044 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 106.5044 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.5044 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 112.2681 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 112.2681 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 112.2681 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -116.1997 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 116.1997 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -116.1997 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 127.6005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.004316 2 7 0 -0.000000 0.000000 1.448995 3 7 0 -0.000000 0.000000 2.551321 4 1 0 0.907949 0.524205 -0.306324 5 1 0 -0.000000 -1.048410 -0.306324 6 1 0 -0.907949 0.524205 -0.306324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444679 0.000000 3 N 2.547005 1.102326 0.000000 4 H 1.093462 2.044580 3.043895 0.000000 5 H 1.093462 2.044580 3.043895 1.815899 0.000000 6 H 1.093462 2.044580 3.043895 1.815899 1.815899 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.174342 2 7 0 0.000000 0.000000 0.270337 3 7 0 0.000000 0.000000 1.372663 4 1 0 0.000000 1.048410 -1.484982 5 1 0 0.907949 -0.524205 -1.484982 6 1 0 -0.907949 -0.524205 -1.484982 --------------------------------------------------------------------- Rotational constants (GHZ): 152.0718055 9.7505522 9.7505522 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.3044691164 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 6. 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 : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -1.174342 2 N 2 1.8300 1.100 0.000000 0.000000 0.270337 3 N 3 1.8300 1.100 0.000000 0.000000 1.372663 4 H 4 1.4430 1.100 0.000000 1.048410 -1.484982 5 H 5 1.4430 1.100 0.907949 -0.524205 -1.484982 6 H 6 1.4430 1.100 -0.907949 -0.524205 -1.484982 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.24D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556860/Gau-23525.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11356903. 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= 1461612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 692. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 603 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 692. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 577 458. Error on total polarization charges = 0.00348 SCF Done: E(RB3LYP) = -149.161827196 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.11021312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 4.2400, EpsInf= 1.8295) 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=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=11320372. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.93D-15 6.67D-09 XBig12= 3.10D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.93D-15 6.67D-09 XBig12= 1.47D+01 1.24D+00. 15 vectors produced by pass 2 Test12= 2.93D-15 6.67D-09 XBig12= 1.09D-01 1.08D-01. 15 vectors produced by pass 3 Test12= 2.93D-15 6.67D-09 XBig12= 1.76D-04 3.84D-03. 15 vectors produced by pass 4 Test12= 2.93D-15 6.67D-09 XBig12= 1.96D-07 9.16D-05. 8 vectors produced by pass 5 Test12= 2.93D-15 6.67D-09 XBig12= 1.64D-10 2.45D-06. 2 vectors produced by pass 6 Test12= 2.93D-15 6.67D-09 XBig12= 9.93D-14 6.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 22.07 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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64320 -14.61370 -10.37330 -1.29316 -0.96909 Alpha occ. eigenvalues -- -0.69936 -0.64865 -0.64864 -0.59966 -0.53203 Alpha occ. eigenvalues -- -0.53203 Alpha virt. eigenvalues -- -0.17504 -0.17503 -0.00178 0.03048 0.08043 Alpha virt. eigenvalues -- 0.08044 0.24554 0.40239 0.42818 0.42821 Alpha virt. eigenvalues -- 0.55028 0.55030 0.56895 0.67313 0.67313 Alpha virt. eigenvalues -- 0.69217 0.77244 0.77245 0.77849 0.94668 Alpha virt. eigenvalues -- 1.24772 1.24772 1.28622 1.29667 1.29667 Alpha virt. eigenvalues -- 1.39761 1.75787 1.75788 1.80621 1.80621 Alpha virt. eigenvalues -- 1.95271 2.08605 2.08605 2.40463 2.59544 Alpha virt. eigenvalues -- 2.59545 2.93770 3.34940 3.70779 4.28451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122711 0.187652 -0.039200 0.357351 0.357351 0.357351 2 N 0.187652 5.944652 0.602192 -0.020443 -0.020443 -0.020443 3 N -0.039200 0.602192 6.366609 -0.000052 -0.000052 -0.000052 4 H 0.357351 -0.020443 -0.000052 0.376993 -0.014563 -0.014563 5 H 0.357351 -0.020443 -0.000052 -0.014563 0.376993 -0.014563 6 H 0.357351 -0.020443 -0.000052 -0.014563 -0.014563 0.376993 Mulliken charges: 1 1 C -0.343217 2 N 0.326834 3 N 0.070554 4 H 0.315276 5 H 0.315276 6 H 0.315276 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.602612 2 N 0.326834 3 N 0.070554 APT charges: 1 1 C 0.089157 2 N 0.247229 3 N 0.171923 4 H 0.163916 5 H 0.163891 6 H 0.163891 Sum of APT charges = 1.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.580856 2 N 0.247229 3 N 0.171923 Electronic spatial extent (au): = 142.1212 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3564 Tot= 2.3564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.1770 YY= -14.1770 ZZ= -9.6369 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5134 YY= -1.5134 ZZ= 3.0267 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.2938 ZZZ= -6.5925 XYY= 0.0000 XXY= -1.2938 XXZ= -1.5984 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5981 YYYY= -16.5981 ZZZZ= -122.5710 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -2.0154 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.5327 XXZZ= -21.3254 YYZZ= -21.3254 XXYZ= 2.0154 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.630446911636D+01 E-N=-4.722689898845D+02 KE= 1.476022423899D+02 Symmetry A' KE= 1.418631261503D+02 Symmetry A" KE= 5.739116239591D+00 Exact polarizability: 15.920 -0.000 15.922 0.000 0.000 34.383 Approx polarizability: 19.330 -0.000 19.329 -0.000 0.000 52.628 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -139.0797 -136.8854 -1.4169 -0.4744 -0.3952 110.6310 Low frequencies --- 297.1045 299.1694 783.9966 Diagonal vibrational polarizability: 0.7845535 0.7845302 0.3720202 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 -- 282.8178 284.5660 783.9965 Red. masses -- 4.6042 4.5598 7.9032 Frc consts -- 0.2170 0.2176 2.8621 IR Inten -- 0.3985 0.3748 1.0807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.00 -0.11 0.00 0.00 -0.00 0.63 2 7 0.43 -0.00 -0.00 0.00 0.43 0.00 -0.00 0.00 -0.28 3 7 -0.28 0.00 -0.00 -0.00 -0.28 0.00 0.00 -0.00 -0.34 4 1 -0.28 0.00 0.00 -0.00 -0.29 -0.57 -0.00 -0.07 0.37 5 1 -0.29 0.00 -0.49 0.00 -0.28 0.28 -0.05 0.04 0.36 6 1 -0.29 -0.00 0.49 -0.00 -0.28 0.28 0.05 0.04 0.36 4 5 6 ?A ?A ?A Frequencies -- 1140.1290 1153.1593 1422.0300 Red. masses -- 1.3593 1.3551 1.1156 Frc consts -- 1.0411 1.0617 1.3291 IR Inten -- 3.3449 3.1641 14.4098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.00 -0.15 0.00 0.00 -0.00 0.01 -0.09 2 7 0.00 0.09 0.00 0.09 -0.00 -0.00 -0.00 0.01 -0.01 3 7 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 4 1 0.00 0.06 0.68 0.42 -0.00 -0.00 0.00 0.21 0.60 5 1 0.16 0.34 -0.33 0.15 0.16 0.59 0.10 -0.18 0.50 6 1 -0.16 0.34 -0.33 0.15 -0.16 -0.59 -0.10 -0.18 0.50 7 8 9 ?A ?A A1 Frequencies -- 1445.2510 1453.5242 2488.2018 Red. masses -- 1.0364 1.0342 13.0838 Frc consts -- 1.2755 1.2874 47.7259 IR Inten -- 36.4207 37.3069 0.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.03 2 7 0.00 -0.03 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.70 3 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.66 4 1 -0.00 -0.12 -0.34 0.67 -0.00 -0.00 0.00 -0.13 -0.08 5 1 0.38 0.44 0.30 0.06 0.36 -0.37 -0.11 0.07 -0.08 6 1 -0.38 0.44 0.30 0.06 -0.36 0.37 0.11 0.07 -0.08 10 11 12 ?B ?B ?B Frequencies -- 3078.6656 3186.6179 3193.9284 Red. masses -- 1.0270 1.1101 1.1104 Frc consts -- 5.7350 6.6416 6.6741 IR Inten -- 49.8190 41.8483 42.1678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.00 -0.10 -0.00 -0.10 0.00 0.00 2 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 3 7 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 0.59 -0.17 -0.00 0.75 -0.22 -0.01 -0.00 0.00 5 1 0.46 -0.27 -0.16 -0.37 0.20 0.12 0.58 -0.34 -0.20 6 1 -0.46 -0.27 -0.16 0.37 0.20 0.12 0.58 0.34 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 43.02962 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.867691 185.091179 185.091179 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.29830 0.46795 0.46795 Rotational constants (GHZ): 152.07181 9.75055 9.75055 Zero-point vibrational energy 119105.5 (Joules/Mol) 28.46690 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 406.91 409.43 1128.00 1640.39 1659.14 (Kelvin) 2045.98 2079.39 2091.30 3579.97 4429.51 4584.83 4595.35 Zero-point correction= 0.045365 (Hartree/Particle) Thermal correction to Energy= 0.049223 Thermal correction to Enthalpy= 0.050167 Thermal correction to Gibbs Free Energy= 0.022111 Sum of electronic and zero-point Energies= -149.116462 Sum of electronic and thermal Energies= -149.112604 Sum of electronic and thermal Enthalpies= -149.111660 Sum of electronic and thermal Free Energies= -149.139716 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.888 10.811 59.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.204 Rotational 0.889 2.981 18.453 Vibrational 29.110 4.849 3.392 Vibration 1 0.682 1.705 1.517 Vibration 2 0.683 1.702 1.506 Q Log10(Q) Ln(Q) Total Bot 0.675535D-10 -10.170352 -23.418102 Total V=0 0.496630D+11 10.696033 24.628525 Vib (Bot) 0.253075D-20 -20.596751 -47.425771 Vib (Bot) 1 0.678793D+00 -0.168263 -0.387440 Vib (Bot) 2 0.673993D+00 -0.171345 -0.394536 Vib (V=0) 0.186052D+01 0.269634 0.620856 Vib (V=0) 1 0.134307D+01 0.128097 0.294955 Vib (V=0) 2 0.133921D+01 0.126847 0.292077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110944D+08 7.045105 16.221954 Rotational 0.240599D+04 3.381293 7.785715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143806 0.000083026 -0.000616824 2 7 0.000006951 0.000004013 -0.000216146 3 7 0.000001382 0.000000798 -0.000018469 4 1 -0.000275956 -0.000159323 0.000171497 5 1 -0.000036583 0.000206335 0.000339971 6 1 0.000160400 -0.000134849 0.000339971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616824 RMS 0.000224240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340754 RMS 0.000173822 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24675 R2 0.00920 0.35014 R3 0.01022 0.00169 0.35262 R4 0.01022 0.00169 0.00171 0.35262 R5 0.02298 -0.00616 -0.00611 -0.00611 1.59751 A1 0.00596 0.00170 -0.00071 -0.00190 0.00005 A2 0.00960 0.00000 0.00348 -0.00400 0.00016 A3 0.01932 -0.00250 -0.00309 0.00468 0.00031 A4 -0.00101 0.00278 0.00291 -0.00572 -0.00001 A5 -0.01428 0.00425 -0.00619 0.00270 -0.00021 A6 -0.01551 -0.00633 0.00355 0.00410 -0.00025 A7 -0.00032 0.00524 -0.00214 -0.00214 -0.00011 A8 0.00000 -0.00000 -0.00194 0.00194 -0.00000 D1 -0.01242 -0.00353 -0.00280 0.00774 -0.00015 D2 0.01122 0.00281 -0.00600 0.00197 0.00014 D3 -0.01494 0.00487 -0.00422 -0.00018 -0.00025 D4 -0.02616 0.00206 0.00177 -0.00214 -0.00039 A1 A2 A3 A4 A5 A1 0.02488 A2 -0.00918 0.04771 A3 -0.01958 -0.03458 0.09574 A4 -0.01009 -0.00381 0.02953 0.04091 A5 -0.01124 0.02677 -0.03832 -0.02498 0.07016 A6 0.02475 -0.02646 -0.02793 -0.02973 -0.02506 A7 -0.01337 0.00629 0.01103 0.00323 0.00155 A8 0.00068 0.00880 -0.01170 -0.00160 0.00379 D1 -0.01907 -0.01565 0.02870 -0.00731 0.01070 D2 0.01219 -0.01764 0.01370 -0.00765 0.00069 D3 0.00968 -0.02257 -0.00116 0.00262 0.00416 D4 -0.00252 -0.00493 -0.01485 0.01027 0.00346 A6 A7 A8 D1 D2 A6 0.08096 A7 -0.00827 0.03547 A8 -0.00024 0.00000 0.00915 D1 0.00193 0.01059 -0.00527 0.03628 D2 -0.00033 -0.00863 -0.00420 0.00000 0.02330 D3 0.00563 -0.00982 -0.00343 0.00054 0.01317 D4 0.00597 -0.00119 0.00077 0.00054 -0.01013 D3 D4 D3 0.02488 D4 0.01171 0.02185 ITU= 0 Eigenvalues --- 0.00679 0.02172 0.03905 0.06021 0.07373 Eigenvalues --- 0.13400 0.16132 0.25633 0.34989 0.35180 Eigenvalues --- 0.35811 1.59799 Angle between quadratic step and forces= 54.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287493 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 ClnCor: largest displacement from symmetrization is 9.35D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73005 -0.00023 0.00000 0.00024 0.00024 2.73029 R2 2.06634 -0.00034 0.00000 -0.00119 0.00090 2.06724 R3 2.06634 -0.00030 0.00000 -0.00077 0.00090 2.06724 R4 2.06634 -0.00030 0.00000 -0.00077 0.00090 2.06724 R5 2.08309 -0.00002 0.00000 -0.00002 -0.00005 2.08304 A1 1.85885 0.00004 0.00000 0.00084 0.00145 1.86030 A2 1.85885 -0.00010 0.00000 -0.00257 0.00145 1.86030 A3 1.85885 -0.00020 0.00000 -0.00257 0.00145 1.86030 A4 1.95945 -0.00001 0.00000 0.00149 -0.00128 1.95816 A5 1.95945 0.00010 0.00000 0.00148 -0.00128 1.95816 A6 1.95945 0.00014 0.00000 0.00083 -0.00128 1.95816 A7 3.14159 0.00011 0.00000 0.00629 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.02807 0.00002 0.00000 -0.00025 -0.00194 -2.03000 D2 2.02807 -0.00002 0.00000 0.00025 0.00194 2.03000 D3 -2.02807 0.00017 0.00000 0.00420 -0.00194 -2.03000 D4 2.22705 0.00019 0.00000 0.00395 -0.00387 2.22318 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.004752 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-4.166023D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4448 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.0939 -DE/DX = -0.0003 ! ! R3 R(1,5) 1.0939 -DE/DX = -0.0003 ! ! R4 R(1,6) 1.0939 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.5874 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.5874 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 106.5874 -DE/DX = -0.0002 ! ! A4 A(4,1,5) 112.1946 -DE/DX = 0.0 ! ! A5 A(4,1,6) 112.1946 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 112.1946 -DE/DX = 0.0001 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0001 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -116.3107 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 116.3107 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -116.3107 -DE/DX = 0.0002 ! ! D4 D(4,1,6,5) 127.3786 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.927081D+00 0.235641D+01 0.786012D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.927081D+00 -0.235641D+01 -0.786012D+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 0.220748D+02 0.327115D+01 0.363965D+01 aniso 0.184617D+02 0.273574D+01 0.304392D+01 xx 0.159213D+02 0.235929D+01 0.262507D+01 yx 0.591655D-03 0.876742D-04 0.975507D-04 yy 0.159206D+02 0.235919D+01 0.262495D+01 zx 0.386923D-03 0.573361D-04 0.637950D-04 zy 0.223390D-03 0.331030D-04 0.368321D-04 zz 0.343826D+02 0.509498D+01 0.566893D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00815612 7 -0.00000000 -0.00000000 -2.73820406 7 0.00000000 -0.00000000 -4.82129770 1 1.71577584 -0.99060364 0.57886800 1 -0.00000001 1.98120729 0.57886800 1 -1.71577584 -0.99060365 0.57886800 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.927081D+00 0.235641D+01 0.786012D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.927081D+00 0.235641D+01 0.786012D+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 0.220748D+02 0.327115D+01 0.363965D+01 aniso 0.184617D+02 0.273574D+01 0.304392D+01 xx 0.159213D+02 0.235929D+01 0.262507D+01 yx -0.591655D-03 -0.876742D-04 -0.975507D-04 yy 0.159206D+02 0.235919D+01 0.262495D+01 zx -0.386923D-03 -0.573361D-04 -0.637950D-04 zy 0.223390D-03 0.331030D-04 0.368321D-04 zz 0.343826D+02 0.509498D+01 0.566893D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C1H3N2(1+)\BESSELMAN\16-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\CH3N2(+1) protonated diazomethane in ether\\1,1\C,0.,0.,0.0043 160315\N,0.,0.,1.4489951861\N,0.,0.,2.5513208709\H,0.907949476,0.52420 48701,-0.3063237547\H,-0.0000000037,-1.0484097466,-0.3063237547\H,-0.9 079494723,0.5242048765,-0.3063237547\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-149.1618272\RMSD=9.522e-10\RMSF=2.242e-04\ZeroPoint=0.0453649\ Thermal=0.049223\ETot=-149.1126042\HTot=-149.1116601\GTot=-149.1397162 \Dipole=0.,0.,-0.9270815\DipoleDeriv=0.0658226,-0.0004294,-0.0009454,- 0.0004294,0.0663185,-0.0005458,0.0012116,0.0006995,0.1353312,0.2262702 ,0.0013373,-0.0011445,0.0013373,0.2247261,-0.0006608,0.0009826,0.00056 73,0.2906906,0.1590447,0.0000381,0.0000437,0.0000381,0.1590007,0.00002 52,0.0000375,0.0000216,0.1977223,0.1776482,-0.0091566,-0.0900111,-0.00 91566,0.1882213,-0.0519679,-0.068469,-0.0395306,0.1258771,0.1929745,0. 0001903,0.0000565,-0.0000302,0.1731811,0.1050458,-0.0004194,0.0784914, 0.1255188,0.1781988,0.0085006,0.0910006,0.0087211,0.1879568,-0.0524739 ,0.0677658,-0.0396089,0.1255188\Polar=15.9212857,0.0005917,15.9206025, 0.0003869,0.0002234,34.3826247\Quadrupole=-1.1251542,-1.1251542,2.2503 084,0.,0.,0.\PG=C03V [C3(C1N1N1),3SGV(H1)]\NImag=0\\0.60260201,-0.0018 2391,0.60470808,0.00023885,0.00013790,0.33628429,-0.08632809,-0.000226 36,0.00001015,0.09738236,-0.00022636,-0.08606672,0.00000586,0.00007136 ,0.09729996,0.00025678,0.00014825,-0.12614533,-0.00009000,-0.00005196, 1.79835448,0.02079220,0.00000601,0.00000105,-0.01899619,-0.00003456,-0 .00001221,-0.00072703,0.00000601,0.02078526,0.00000061,-0.00003456,-0. 01895629,-0.00000705,0.00003038,-0.00076211,0.00001110,0.00000641,-0.0 2699857,-0.00001926,-0.00001112,-1.57455579,-0.00000248,-0.00000143,1. 59742352,-0.24663843,-0.11633024,0.06482482,0.00684952,0.00647881,0.00 562628,-0.00134708,-0.00170541,-0.00520327,0.25488635,-0.11633024,-0.1 1231183,0.03742663,0.00647881,-0.00063156,0.00324833,-0.00170541,0.000 62216,-0.00300411,0.12205657,0.11394756,0.05527744,0.03191445,-0.06037 050,0.03565716,0.02058667,-0.03220363,-0.00392188,-0.00226430,0.001352 83,-0.07046644,-0.04068382,0.08060531,-0.04366103,0.00056086,-0.000345 24,-0.00437730,-0.00031832,0.00036636,0.00161471,-0.00000048,0.0000226 2,0.00223613,-0.02293482,-0.00928603,0.04194227,0.00059306,-0.31494460 ,-0.07458643,-0.00031795,0.00918511,-0.00730914,-0.00000154,-0.0023248 7,0.00600768,0.00197318,-0.00992274,-0.00303397,-0.00028534,0.32766944 ,-0.00030715,-0.06393053,-0.06136916,0.00034059,-0.04161512,-0.0326521 7,0.00000473,0.00453328,0.00125292,-0.00205448,0.00952807,0.00530805,- 0.00007642,0.08196056,0.08214527,-0.24662404,0.11777381,-0.06476636,0. 00551899,-0.00603157,-0.00614672,-0.00134085,0.00170486,0.00521412,-0. 01595968,0.01247853,-0.00727051,0.00222289,-0.00198708,0.00209720,0.25 599054,0.11774161,-0.11198159,0.03699423,-0.00603195,-0.00071118,0.003 97184,0.00170591,0.00063069,-0.00298425,-0.01242947,0.00827307,-0.0065 2495,0.02296197,-0.00988697,0.00954335,-0.12386617,0.11362118,-0.05551 904,0.03169926,-0.06136916,-0.03586945,0.02110252,-0.03265217,0.003928 29,-0.00226254,0.00125292,0.00722431,-0.00654327,0.00530805,0.00931338 ,-0.00295545,0.00536262,0.07094172,-0.04104646,0.08214527\\-0.00014381 ,-0.00008303,0.00061682,-0.00000695,-0.00000401,0.00021615,-0.00000138 ,-0.00000080,0.00001847,0.00027596,0.00015932,-0.00017150,0.00003658,- 0.00020633,-0.00033997,-0.00016040,0.00013485,-0.00033997\\\@ The archive entry for this job was punched. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 2 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 13:00:14 2021.