Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556882/Gau-15615.inp" -scrdir="/scratch/webmo-13362/556882/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15616. 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 18-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) N-protonated diazomethane in ether -------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.29151 N 0. 0. 2.43861 H 0.36596 0. 3.44408 H 0. 0.95389 -0.50795 H 0. -0.95389 -0.50795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2915 estimate D2E/DX2 ! ! R2 R(1,5) 1.0807 estimate D2E/DX2 ! ! R3 R(1,6) 1.0807 estimate D2E/DX2 ! ! R4 R(2,3) 1.1471 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 118.0356 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0356 estimate D2E/DX2 ! ! A3 A(5,1,6) 123.9289 estimate D2E/DX2 ! ! A4 A(2,3,4) 160.0 estimate D2E/DX2 ! ! A5 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A6 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(6,1,3,4) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 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 1.291511 3 7 0 0.000000 0.000000 2.438606 4 1 0 0.365962 0.000000 3.444077 5 1 0 0.000000 0.953892 -0.507953 6 1 0 0.000000 -0.953892 -0.507953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.291511 0.000000 3 N 2.438606 1.147095 0.000000 4 H 3.463466 2.183453 1.070000 0.000000 5 H 1.080706 2.036659 3.097115 4.081958 0.000000 6 H 1.080706 2.036659 3.097115 4.081958 1.907784 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.015911 -1.240826 -0.000000 2 7 0 0.015911 0.050685 0.000000 3 7 0 0.015911 1.197780 0.000000 4 1 0 -0.350050 2.203251 0.000000 5 1 0 0.015911 -1.748779 0.953892 6 1 0 0.015911 -1.748779 -0.953892 --------------------------------------------------------------------- Rotational constants (GHZ): 258.7845888 10.1580597 9.8195234 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 67.4448401933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 0.015911 -1.240826 -0.000000 2 N 2 1.8300 1.100 0.015911 0.050685 0.000000 3 N 3 1.8300 1.100 0.015911 1.197780 0.000000 4 H 4 1.4430 1.100 -0.350050 2.203251 0.000000 5 H 5 1.4430 1.100 0.015911 -1.748779 0.953892 6 H 6 1.4430 1.100 0.015911 -1.748779 -0.953892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 1.89D-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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. 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= 1474203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 342. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 396 162. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 342. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 569 63. Error on total polarization charges = 0.00327 SCF Done: E(RB3LYP) = -149.076972248 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.62983 -14.57041 -10.35343 -1.24435 -0.97778 Alpha occ. eigenvalues -- -0.79351 -0.65365 -0.63755 -0.60707 -0.51573 Alpha occ. eigenvalues -- -0.35892 Alpha virt. eigenvalues -- -0.19221 -0.11913 -0.03485 0.05260 0.12914 Alpha virt. eigenvalues -- 0.13250 0.22946 0.34772 0.44302 0.47524 Alpha virt. eigenvalues -- 0.53088 0.54929 0.60926 0.66641 0.75128 Alpha virt. eigenvalues -- 0.76588 0.81301 0.85652 0.87083 0.94683 Alpha virt. eigenvalues -- 1.21028 1.28113 1.28608 1.32234 1.47265 Alpha virt. eigenvalues -- 1.49364 1.52665 1.72703 1.83247 1.93052 Alpha virt. eigenvalues -- 1.98782 2.00778 2.14129 2.46869 2.74664 Alpha virt. eigenvalues -- 2.75739 3.07084 3.47478 3.97587 4.22592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016646 0.552853 -0.107995 -0.000049 0.355877 0.355877 2 N 0.552853 5.807772 0.423101 -0.021033 -0.018545 -0.018545 3 N -0.107995 0.423101 6.631922 0.272931 0.001755 0.001755 4 H -0.000049 -0.021033 0.272931 0.226485 -0.000007 -0.000007 5 H 0.355877 -0.018545 0.001755 -0.000007 0.374904 -0.014284 6 H 0.355877 -0.018545 0.001755 -0.000007 -0.014284 0.374904 Mulliken charges: 1 1 C -0.173209 2 N 0.274397 3 N -0.223470 4 H 0.521680 5 H 0.300300 6 H 0.300300 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427392 2 N 0.274397 3 N 0.298211 Electronic spatial extent (au): = 137.9656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9153 Y= 1.4238 Z= 0.0000 Tot= 1.6926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0682 YY= -0.1303 ZZ= -13.6236 XY= -2.1911 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7941 YY= 10.1437 ZZ= -3.3496 XY= -2.1911 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6811 YYY= 17.7091 ZZZ= 0.0000 XYY= -4.7470 XXY= 1.9901 XXZ= -0.0000 XZZ= -0.1456 YZZ= -2.4368 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3867 YYYY= -56.8583 ZZZZ= -16.0585 XXXY= 0.3678 XXXZ= -0.0000 YYYX= -9.6460 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -25.4048 XXZZ= -5.7896 YYZZ= -17.7709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1439 N-N= 6.744484019328D+01 E-N=-4.746965690491D+02 KE= 1.473741301254D+02 Symmetry A' KE= 1.416929656362D+02 Symmetry A" KE= 5.681164489138D+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 -0.000584205 -0.000000000 0.039960123 2 7 0.025294178 -0.000000000 -0.041698806 3 7 -0.030471031 0.000000000 0.041955687 4 1 0.007515827 -0.000000000 -0.040642038 5 1 -0.000877384 0.004023567 0.000212517 6 1 -0.000877384 -0.004023567 0.000212517 ------------------------------------------------------------------- Cartesian Forces: Max 0.041955687 RMS 0.021611176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042383519 RMS 0.018412398 Search for a local minimum. Step number 1 out of a maximum of 24 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 0.69607 R2 0.00000 0.35909 R3 0.00000 0.00000 0.35909 R4 0.00000 0.00000 0.00000 1.36625 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 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 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 0.04640 A6 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 A6 D1 D2 D3 A6 0.04640 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00358 ITU= 0 Eigenvalues --- 0.00230 0.00319 0.04558 0.04640 0.16000 Eigenvalues --- 0.16000 0.16000 0.35909 0.35909 0.37230 Eigenvalues --- 0.69607 1.36625 RFO step: Lambda=-1.61450215D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07683544 RMS(Int)= 0.01120973 Iteration 2 RMS(Cart)= 0.01491899 RMS(Int)= 0.00029772 Iteration 3 RMS(Cart)= 0.00021004 RMS(Int)= 0.00017692 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017692 ClnCor: largest displacement from symmetrization is 1.55D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44060 -0.04039 0.00000 -0.05670 -0.05670 2.38390 R2 2.04224 0.00345 0.00000 0.00920 0.00939 2.05163 R3 2.04224 0.00345 0.00000 0.00920 0.00939 2.05163 R4 2.16770 0.00131 0.00000 0.00095 0.00095 2.16865 R5 2.02201 -0.03562 0.00000 -0.09170 -0.09170 1.93031 A1 2.06011 -0.00142 0.00000 -0.00803 -0.00801 2.05210 A2 2.06011 -0.00142 0.00000 -0.00803 -0.00801 2.05210 A3 2.16297 0.00283 0.00000 0.01607 0.01500 2.17797 A4 2.79253 -0.04238 0.00000 -0.24062 -0.24062 2.55191 A5 3.14159 -0.00000 0.00000 -0.00000 -0.00118 3.14041 A6 3.14159 -0.00328 0.00000 -0.05324 -0.05313 3.08846 D1 -1.57080 -0.00075 0.00000 -0.02946 -0.02936 -1.60015 D2 1.57080 0.00075 0.00000 0.02946 0.02936 1.60015 D3 3.14159 0.00078 0.00000 0.04938 0.04969 -3.09190 Item Value Threshold Converged? Maximum Force 0.042384 0.000450 NO RMS Force 0.018412 0.000300 NO Maximum Displacement 0.230570 0.001800 NO RMS Displacement 0.091081 0.001200 NO Predicted change in Energy=-8.694395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019838 -0.000000 0.034858 2 7 0 -0.021884 0.000000 1.295672 3 7 0 -0.089067 0.000000 2.441302 4 1 0 0.428298 -0.000000 3.322064 5 1 0 0.014323 0.962079 -0.468199 6 1 0 0.014323 -0.962079 -0.468199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.261504 0.000000 3 N 2.408907 1.147598 0.000000 4 H 3.312486 2.075796 1.021474 0.000000 5 H 1.085676 2.009515 3.066184 3.932311 0.000000 6 H 1.085676 2.009515 3.066184 3.932311 1.924157 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.310087 -1.175421 0.000000 2 7 0 0.000000 0.047378 0.000000 3 7 0 -0.253637 1.166596 0.000000 4 1 0 -0.995263 1.869020 -0.000000 5 1 0 0.455100 -1.657156 0.962079 6 1 0 0.455100 -1.657156 -0.962079 --------------------------------------------------------------------- Rotational constants (GHZ): 236.2900426 10.4967133 10.1606288 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 68.3047467527 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 0.310087 -1.175421 -0.000000 2 N 2 1.8300 1.100 -0.000000 0.047378 0.000000 3 N 3 1.8300 1.100 -0.253637 1.166596 0.000000 4 H 4 1.4430 1.100 -0.995263 1.869020 -0.000000 5 H 5 1.4430 1.100 0.455100 -1.657156 0.962079 6 H 6 1.4430 1.100 0.455100 -1.657156 -0.962079 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.39D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991839 -0.000000 -0.000000 -0.127497 Ang= -14.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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=11356819. 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= 1474203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 240 165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 566 94. Error on total polarization charges = 0.00348 SCF Done: E(RB3LYP) = -149.091884260 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0102 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 -0.003694260 -0.000000000 0.008452374 2 7 0.031096484 0.000000000 -0.023960211 3 7 -0.052014848 0.000000000 0.028826884 4 1 0.024331967 -0.000000000 -0.010977991 5 1 0.000140328 0.000347407 -0.001170528 6 1 0.000140328 -0.000347407 -0.001170528 ------------------------------------------------------------------- Cartesian Forces: Max 0.052014848 RMS 0.018071292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051073094 RMS 0.014756719 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-8.69D-03 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3284D-01 Trust test= 1.72D+00 RLast= 2.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.91602 R2 -0.01536 0.36015 R3 -0.01580 0.00109 0.36021 R4 0.17591 -0.01320 -0.01344 1.45779 R5 0.27507 -0.01963 -0.02013 0.19723 0.70576 A1 0.01496 -0.00108 -0.00111 0.00987 0.01774 A2 0.01618 -0.00117 -0.00120 0.01051 0.01911 A3 -0.03137 0.00228 0.00233 -0.02026 -0.03699 A4 -0.18462 0.01490 0.01501 -0.04055 -0.18128 A5 -0.00463 0.00035 0.00035 -0.00238 -0.00518 A6 -0.00620 0.00053 0.00053 0.00039 -0.00528 D1 0.00480 -0.00036 -0.00036 0.00265 0.00546 D2 -0.00480 0.00036 0.00036 -0.00265 -0.00546 D3 -0.01204 0.00090 0.00091 -0.00666 -0.01368 A1 A2 A3 A4 A5 A1 0.16093 A2 0.00100 0.16107 A3 -0.00193 -0.00207 0.16400 A4 -0.00798 -0.00829 0.01581 0.08154 A5 -0.00026 -0.00028 0.00053 0.00100 0.04646 A6 -0.00019 -0.00019 0.00036 -0.00646 -0.00001 D1 0.00028 0.00029 -0.00057 -0.00144 -0.00007 D2 -0.00028 -0.00029 0.00057 0.00144 0.00007 D3 -0.00069 -0.00074 0.00143 0.00364 0.00017 A6 D1 D2 D3 A6 0.04599 D1 -0.00001 0.00238 D2 0.00001 -0.00008 0.00238 D3 0.00002 -0.00019 0.00019 0.00406 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00338 0.01470 0.04642 0.04729 Eigenvalues --- 0.15997 0.16173 0.35909 0.35910 0.51764 Eigenvalues --- 1.01786 1.61564 RFO step: Lambda=-1.56038954D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.93828. Iteration 1 RMS(Cart)= 0.11110540 RMS(Int)= 0.13757332 Iteration 2 RMS(Cart)= 0.08154009 RMS(Int)= 0.08097538 Iteration 3 RMS(Cart)= 0.07782324 RMS(Int)= 0.02863808 Iteration 4 RMS(Cart)= 0.04210401 RMS(Int)= 0.00722250 Iteration 5 RMS(Cart)= 0.00154115 RMS(Int)= 0.00693276 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00693276 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00693276 ClnCor: largest displacement from symmetrization is 2.40D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38390 -0.00625 -0.05320 -0.05860 -0.11183 2.27207 R2 2.05163 0.00090 0.00881 0.00953 0.01539 2.06702 R3 2.05163 0.00085 0.00881 0.00934 0.01539 2.06702 R4 2.16865 0.01945 0.00089 0.02224 0.02299 2.19163 R5 1.93031 0.00283 -0.08604 -0.04673 -0.13277 1.79754 A1 2.05210 0.00052 -0.00751 0.00826 -0.01919 2.03292 A2 2.05210 0.00064 -0.00751 0.00930 -0.01919 2.03292 A3 2.17797 -0.00114 0.01407 -0.00230 0.00717 2.18514 A4 2.55191 -0.05107 -0.22577 -0.48622 -0.71197 1.83994 A5 3.14041 -0.00047 -0.00111 -0.01043 0.00560 3.14601 A6 3.08846 -0.00325 -0.04985 -0.00893 -0.05696 3.03150 D1 -1.60015 -0.00023 -0.02755 0.17154 0.14369 -1.45647 D2 1.60015 0.00023 0.02755 -0.17154 -0.14369 1.45647 D3 -3.09190 -0.00054 0.04662 -0.37411 -0.33024 2.86104 Item Value Threshold Converged? Maximum Force 0.051073 0.000450 NO RMS Force 0.014757 0.000300 NO Maximum Displacement 0.866511 0.001800 NO RMS Displacement 0.306058 0.001200 NO Predicted change in Energy=-3.290212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040050 0.000000 0.142489 2 7 0 -0.134599 0.000000 1.341093 3 7 0 -0.289374 0.000000 2.490481 4 1 0 0.585640 -0.000000 2.863526 5 1 0 0.122673 0.971107 -0.333865 6 1 0 0.122673 -0.971107 -0.333865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.202327 0.000000 3 N 2.361192 1.159762 0.000000 4 H 2.792048 1.684205 0.951216 0.000000 5 H 1.093820 1.953132 3.014924 3.373530 0.000000 6 H 1.093820 1.953132 3.014924 3.373530 1.942215 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.635856 -0.967824 0.000000 2 7 0 0.000000 0.052606 -0.000000 3 7 0 -0.558173 1.069214 -0.000000 4 1 0 -1.483691 0.849605 -0.000000 5 1 0 0.787881 -1.447700 0.971107 6 1 0 0.787881 -1.447700 -0.971107 --------------------------------------------------------------------- Rotational constants (GHZ): 187.5538969 11.2738613 11.0021342 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 70.1287539768 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 0.635856 -0.967824 0.000000 2 N 2 1.8300 1.100 -0.000000 0.052606 -0.000000 3 N 3 1.8300 1.100 -0.558173 1.069214 -0.000000 4 H 4 1.4430 1.100 -1.483691 0.849605 -0.000000 5 H 5 1.4430 1.100 0.787881 -1.447700 0.971107 6 H 6 1.4430 1.100 0.787881 -1.447700 -0.971107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.51D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.987662 0.000000 -0.000000 -0.156604 Ang= -18.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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=11356819. 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= 1342683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 162. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 429 328. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 162. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 669 514. Error on total polarization charges = 0.00374 SCF Done: E(RB3LYP) = -149.096541458 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0069 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 0.018932621 -0.000000000 -0.070830302 2 7 -0.010475768 -0.000000000 0.005636115 3 7 -0.071824427 0.000000000 0.020959140 4 1 0.074743974 -0.000000000 0.055543812 5 1 -0.005688200 -0.004000676 -0.005654383 6 1 -0.005688200 0.004000676 -0.005654383 ------------------------------------------------------------------- Cartesian Forces: Max 0.074743974 RMS 0.033289438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090476522 RMS 0.040013832 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.66D-03 DEPred=-3.29D-02 R= 1.42D-01 Trust test= 1.42D-01 RLast= 8.32D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00466 R2 -0.01791 0.36001 R3 -0.01844 0.00096 0.36009 R4 0.23009 -0.01205 -0.01239 1.45533 R5 0.36141 -0.02015 -0.02077 0.22419 0.77113 A1 0.01943 -0.00136 -0.00139 0.01458 0.02353 A2 0.01974 -0.00144 -0.00147 0.01479 0.02410 A3 -0.03720 0.00206 0.00212 -0.01874 -0.03898 A4 -0.09273 0.00989 0.00996 0.04649 -0.06937 A5 -0.00393 0.00042 0.00043 -0.00322 -0.00541 A6 -0.00790 0.00110 0.00109 -0.00742 -0.01184 D1 0.00179 -0.00023 -0.00024 0.00032 0.00216 D2 -0.00179 0.00023 0.00024 -0.00032 -0.00216 D3 -0.00309 0.00049 0.00050 0.00080 -0.00352 A1 A2 A3 A4 A5 A1 0.16104 A2 0.00106 0.16109 A3 -0.00251 -0.00260 0.16366 A4 -0.00507 -0.00642 0.00534 0.15000 A5 -0.00015 -0.00017 0.00067 0.00283 0.04642 A6 0.00010 0.00014 0.00144 -0.00234 -0.00027 D1 0.00015 0.00020 -0.00030 -0.00414 -0.00011 D2 -0.00015 -0.00020 0.00030 0.00414 0.00011 D3 -0.00035 -0.00050 0.00055 0.01119 0.00032 A6 D1 D2 D3 A6 0.04474 D1 -0.00004 0.00247 D2 0.00004 -0.00017 0.00247 D3 0.00023 -0.00047 0.00047 0.00485 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00563 0.04361 0.04633 0.13356 Eigenvalues --- 0.15921 0.16061 0.35909 0.35935 0.50675 Eigenvalues --- 1.04978 1.69861 RFO step: Lambda=-6.68707756D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.38669. Iteration 1 RMS(Cart)= 0.10491286 RMS(Int)= 0.01445801 Iteration 2 RMS(Cart)= 0.01797668 RMS(Int)= 0.00252653 Iteration 3 RMS(Cart)= 0.00044526 RMS(Int)= 0.00249477 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00249477 ClnCor: largest displacement from symmetrization is 1.67D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27207 0.08239 0.04324 0.01594 0.05914 2.33121 R2 2.06702 -0.00180 -0.00595 0.00509 0.00182 2.06884 R3 2.06702 -0.00193 -0.00595 0.00497 0.00182 2.06884 R4 2.19163 0.07543 -0.00889 0.02878 0.01986 2.21150 R5 1.79754 0.09048 0.05134 0.04610 0.09744 1.89498 A1 2.03292 0.00488 0.00742 -0.00948 0.00503 2.03795 A2 2.03292 0.00410 0.00742 -0.01308 0.00503 2.03795 A3 2.18514 -0.00723 -0.00277 -0.02076 -0.02456 2.16058 A4 1.83994 0.03924 0.27531 -0.04695 0.22838 2.06832 A5 3.14601 0.00030 -0.00216 0.01370 0.00239 3.14840 A6 3.03150 -0.00460 0.02203 -0.08825 -0.06675 2.96475 D1 -1.45647 -0.00322 -0.05556 0.07513 0.01984 -1.43663 D2 1.45647 0.00322 0.05556 -0.07513 -0.01984 1.43663 D3 2.86104 0.00831 0.12770 -0.18652 -0.05427 2.80677 Item Value Threshold Converged? Maximum Force 0.090477 0.000450 NO RMS Force 0.040014 0.000300 NO Maximum Displacement 0.380246 0.001800 NO RMS Displacement 0.119950 0.001200 NO Predicted change in Energy=-1.394351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063354 0.000000 0.088820 2 7 0 -0.105294 0.000000 1.321732 3 7 0 -0.246295 0.000000 2.483479 4 1 0 0.570834 -0.000000 3.064744 5 1 0 0.104628 0.965702 -0.398778 6 1 0 0.104628 -0.965702 -0.398778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.233625 0.000000 3 N 2.401637 1.170273 0.000000 4 H 3.042748 1.869556 1.002781 0.000000 5 H 1.094783 1.984138 3.059924 3.625729 0.000000 6 H 1.094783 1.984138 3.059924 3.625729 1.931403 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.392975 -1.124640 0.000000 2 7 0 0.000000 0.044719 -0.000000 3 7 0 -0.275251 1.182161 -0.000000 4 1 0 -1.244303 1.440050 -0.000000 5 1 0 0.406604 -1.640184 0.965702 6 1 0 0.406604 -1.640184 -0.965702 --------------------------------------------------------------------- Rotational constants (GHZ): 194.9073672 10.7496992 10.4894147 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 68.6676451880 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 0.392975 -1.124640 0.000000 2 N 2 1.8300 1.100 0.000000 0.044719 -0.000000 3 N 3 1.8300 1.100 -0.275251 1.182161 -0.000000 4 H 4 1.4430 1.100 -1.244303 1.440050 -0.000000 5 H 5 1.4430 1.100 0.406604 -1.640184 0.965702 6 H 6 1.4430 1.100 0.406604 -1.640184 -0.965702 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.79D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.991508 0.000000 -0.000000 0.130045 Ang= 14.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') 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=11356819. 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= 1424163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 682 88. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 638 422. Error on total polarization charges = 0.00416 SCF Done: E(RB3LYP) = -149.108789705 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0093 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 0.016956004 0.000000000 -0.023687227 2 7 0.010520029 -0.000000000 0.008709951 3 7 -0.039884731 0.000000000 0.009085695 4 1 0.026788275 -0.000000000 0.010510672 5 1 -0.007189788 -0.003587807 -0.002309546 6 1 -0.007189788 0.003587807 -0.002309546 ------------------------------------------------------------------- Cartesian Forces: Max 0.039884731 RMS 0.014291317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028245403 RMS 0.012968680 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.22D-02 DEPred=-1.39D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1828D-01 Trust test= 8.78D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.82072 R2 -0.01290 0.36007 R3 -0.01293 0.00102 0.36015 R4 0.06190 -0.00712 -0.00698 1.30217 R5 0.16837 -0.01448 -0.01455 0.04840 0.56939 A1 0.01044 -0.00117 -0.00118 0.00626 0.01398 A2 0.01197 -0.00124 -0.00125 0.00765 0.01591 A3 -0.01167 0.00157 0.00158 0.00498 -0.01175 A4 -0.05427 0.01334 0.01365 0.08978 -0.01947 A5 -0.00290 0.00044 0.00044 -0.00220 -0.00424 A6 0.01214 0.00094 0.00091 0.01161 0.01001 D1 0.00580 -0.00020 -0.00021 0.00424 0.00667 D2 -0.00580 0.00020 0.00021 -0.00424 -0.00667 D3 -0.01101 0.00050 0.00052 -0.00680 -0.01225 A1 A2 A3 A4 A5 A1 0.16062 A2 0.00068 0.16076 A3 -0.00131 -0.00154 0.16033 A4 -0.00438 -0.00515 0.00476 0.24727 A5 -0.00011 -0.00013 0.00057 0.00360 0.04643 A6 0.00098 0.00096 -0.00093 0.00258 -0.00030 D1 0.00031 0.00036 -0.00071 -0.00171 -0.00010 D2 -0.00031 -0.00036 0.00071 0.00171 0.00010 D3 -0.00069 -0.00082 0.00144 0.00822 0.00032 A6 D1 D2 D3 A6 0.04334 D1 -0.00020 0.00249 D2 0.00020 -0.00019 0.00249 D3 0.00069 -0.00044 0.00044 0.00471 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00671 0.04221 0.04634 0.15783 Eigenvalues --- 0.16011 0.23177 0.35908 0.36144 0.48602 Eigenvalues --- 0.90117 1.32300 RFO step: Lambda=-1.08411363D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.08076. Iteration 1 RMS(Cart)= 0.06494570 RMS(Int)= 0.09014223 Iteration 2 RMS(Cart)= 0.03938299 RMS(Int)= 0.02495258 Iteration 3 RMS(Cart)= 0.00899087 RMS(Int)= 0.01908265 Iteration 4 RMS(Cart)= 0.00026886 RMS(Int)= 0.01907755 Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.01907755 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.01907755 ClnCor: largest displacement from symmetrization is 6.11D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33121 0.02825 0.00478 0.02438 0.02887 2.36008 R2 2.06884 -0.00304 0.00015 -0.00303 0.00658 2.07542 R3 2.06884 -0.00323 0.00015 -0.00357 0.00658 2.07542 R4 2.21150 0.02101 0.00160 0.02011 0.02076 2.23225 R5 1.89498 0.02788 0.00787 0.04570 0.05356 1.94854 A1 2.03795 0.00296 0.00041 0.06116 0.03170 2.06965 A2 2.03795 0.00203 0.00041 0.05678 0.03170 2.06965 A3 2.16058 -0.00259 -0.00198 0.03613 -0.03477 2.12581 A4 2.06832 -0.01311 0.01845 -0.08024 -0.06151 2.00681 A5 3.14840 0.00001 0.00019 0.00576 -0.03535 3.11305 A6 2.96475 -0.00421 -0.00539 -0.11029 -0.08796 2.87679 D1 -1.43663 -0.00401 0.00160 -0.26705 -0.26843 -1.70505 D2 1.43663 0.00401 -0.00160 0.26705 0.26843 1.70505 D3 2.80677 0.00877 -0.00438 0.54608 0.54093 -2.93548 Item Value Threshold Converged? Maximum Force 0.028245 0.000450 NO RMS Force 0.012969 0.000300 NO Maximum Displacement 0.262255 0.001800 NO RMS Displacement 0.109560 0.001200 NO Predicted change in Energy=-8.587757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075425 -0.000000 0.087654 2 7 0 -0.026510 0.000000 1.332388 3 7 0 -0.277666 0.000000 2.486638 4 1 0 0.543032 -0.000000 3.110876 5 1 0 0.022640 0.959634 -0.443855 6 1 0 0.022640 -0.959634 -0.443855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.248901 0.000000 3 N 2.424829 1.181258 0.000000 4 H 3.059170 1.867457 1.031124 0.000000 5 H 1.098265 2.019493 3.098204 3.718577 0.000000 6 H 1.098265 2.019493 3.098204 3.718577 1.919267 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.568105 -1.057543 0.000000 2 7 0 0.000000 0.054666 -0.000000 3 7 0 0.671645 1.026399 -0.000000 4 1 0 0.150375 1.916059 -0.000000 5 1 0 -0.721629 -1.569128 0.959634 6 1 0 -0.721629 -1.569128 -0.959634 --------------------------------------------------------------------- Rotational constants (GHZ): 191.2317096 10.5140166 10.2851384 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 67.9285646701 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.568105 -1.057543 0.000000 2 N 2 1.8300 1.100 -0.000000 0.054666 -0.000000 3 N 3 1.8300 1.100 0.671645 1.026399 -0.000000 4 H 4 1.4430 1.100 0.150375 1.916059 -0.000000 5 H 5 1.4430 1.100 -0.721629 -1.569128 0.959634 6 H 6 1.4430 1.100 -0.721629 -1.569128 -0.959634 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.97D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.924066 0.000000 0.000000 0.382232 Ang= 44.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') 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=11356819. 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= 1424163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.10D-15 for 671 625. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 310. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 581 534. Error on total polarization charges = 0.00376 SCF Done: E(RB3LYP) = -149.112023867 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0103 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 -0.013331903 0.000000000 -0.008184984 2 7 0.004343216 0.000000000 -0.006809648 3 7 -0.007580017 0.000000000 0.005974922 4 1 0.005847466 -0.000000000 0.001517998 5 1 0.005360619 -0.004387172 0.003750856 6 1 0.005360619 0.004387172 0.003750856 ------------------------------------------------------------------- Cartesian Forces: Max 0.013331903 RMS 0.005596263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007763207 RMS 0.004166995 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.23D-03 DEPred=-8.59D-03 R= 3.77D-01 Trust test= 3.77D-01 RLast= 6.76D-01 DXMaxT set to 8.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70677 R2 -0.01001 0.36059 R3 -0.01050 0.00149 0.36058 R4 -0.02542 -0.00622 -0.00629 1.23815 R5 0.04740 -0.01259 -0.01301 -0.04173 0.44324 A1 -0.01923 -0.00115 -0.00120 -0.01486 -0.01609 A2 -0.01853 -0.00124 -0.00128 -0.01403 -0.01497 A3 0.01315 0.00124 0.00132 0.02333 0.01400 A4 -0.00468 0.01264 0.01309 0.12655 0.03208 A5 0.00725 0.00046 0.00048 0.00496 0.00598 A6 0.01561 0.00012 0.00018 0.01589 0.01513 D1 -0.00615 -0.00156 -0.00144 -0.00126 -0.00277 D2 0.00615 0.00156 0.00144 0.00126 0.00277 D3 0.00955 0.00322 0.00298 0.00185 0.00327 A1 A2 A3 A4 A5 A1 0.15379 A2 -0.00632 0.15358 A3 0.00478 0.00471 0.15508 A4 0.00784 0.00740 -0.00575 0.22622 A5 0.00219 0.00223 -0.00150 -0.00055 0.04566 A6 0.00278 0.00283 -0.00206 0.00038 -0.00095 D1 -0.00076 -0.00071 0.00105 0.00192 0.00018 D2 0.00076 0.00071 -0.00105 -0.00192 -0.00018 D3 0.00070 0.00054 -0.00139 0.00231 -0.00000 A6 D1 D2 D3 A6 0.04415 D1 0.00222 0.00586 D2 -0.00222 -0.00356 0.00586 D3 -0.00393 -0.00727 0.00727 0.01849 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02364 0.04236 0.04637 0.13753 Eigenvalues --- 0.15932 0.20673 0.35908 0.36238 0.44284 Eigenvalues --- 0.71611 1.25771 RFO step: Lambda=-1.39835192D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.29205. Iteration 1 RMS(Cart)= 0.04453472 RMS(Int)= 0.01246183 Iteration 2 RMS(Cart)= 0.00710275 RMS(Int)= 0.00168633 Iteration 3 RMS(Cart)= 0.00009273 RMS(Int)= 0.00168393 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00168393 ClnCor: largest displacement from symmetrization is 6.09D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36008 0.00050 -0.00843 0.01364 0.00514 2.36522 R2 2.07542 -0.00598 -0.00192 -0.00947 -0.00952 2.06590 R3 2.07542 -0.00591 -0.00192 -0.00943 -0.00952 2.06590 R4 2.23225 0.00776 -0.00606 0.01640 0.01037 2.24262 R5 1.94854 0.00554 -0.01564 0.03360 0.01796 1.96650 A1 2.06965 0.00020 -0.00926 0.01624 0.00781 2.07746 A2 2.06965 -0.00072 -0.00926 0.00946 0.00781 2.07746 A3 2.12581 0.00159 0.01015 -0.00917 0.00163 2.12745 A4 2.00681 -0.00446 0.01796 -0.04390 -0.02593 1.98087 A5 3.11305 0.00078 0.01033 0.00217 0.01455 3.12760 A6 2.87679 0.00113 0.02569 -0.04197 -0.01724 2.85955 D1 -1.70505 0.00322 0.07839 0.03874 0.11908 -1.58597 D2 1.70505 -0.00322 -0.07839 -0.03874 -0.11908 1.58597 D3 -2.93548 -0.00596 -0.15798 -0.09430 -0.25024 3.09747 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.004167 0.000300 NO Maximum Displacement 0.121855 0.001800 NO RMS Displacement 0.050071 0.001200 NO Predicted change in Energy=-1.352459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010942 0.000000 0.085932 2 7 0 -0.059653 0.000000 1.335560 3 7 0 -0.285939 0.000000 2.500531 4 1 0 0.571791 -0.000000 3.089769 5 1 0 0.061307 0.955665 -0.442567 6 1 0 0.061307 -0.955665 -0.442567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.251620 0.000000 3 N 2.432782 1.186745 0.000000 4 H 3.055747 1.864396 1.040627 0.000000 5 H 1.093226 2.022291 3.113792 3.694765 0.000000 6 H 1.093226 2.022291 3.113792 3.694765 1.911330 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.372367 -1.143622 0.000000 2 7 0 0.000000 0.051324 -0.000000 3 7 0 0.502797 1.126293 -0.000000 4 1 0 -0.185891 1.906430 -0.000000 5 1 0 -0.549743 -1.644007 0.955665 6 1 0 -0.549743 -1.644007 -0.955665 --------------------------------------------------------------------- Rotational constants (GHZ): 191.3292343 10.4478436 10.2278666 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 67.7426544239 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.372367 -1.143622 0.000000 2 N 2 1.8300 1.100 -0.000000 0.051324 -0.000000 3 N 3 1.8300 1.100 0.502797 1.126293 -0.000000 4 H 4 1.4430 1.100 -0.185891 1.906430 -0.000000 5 H 5 1.4430 1.100 -0.549743 -1.644007 0.955665 6 H 6 1.4430 1.100 -0.549743 -1.644007 -0.955665 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.02D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996941 0.000000 0.000000 -0.078154 Ang= -8.96 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') 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=11356819. 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= 1440747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 225 165. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 673 42. Error on total polarization charges = 0.00363 SCF Done: E(RB3LYP) = -149.113251084 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0104 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 0.000666958 0.000000000 -0.001135375 2 7 0.001167223 -0.000000000 -0.003561244 3 7 -0.000516966 0.000000000 0.000696440 4 1 -0.000293422 0.000000000 -0.001381715 5 1 -0.000511897 -0.001612979 0.002690947 6 1 -0.000511897 0.001612979 0.002690947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561244 RMS 0.001466973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261205 RMS 0.001798241 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.23D-03 DEPred=-1.35D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.3762D+00 9.1450D-01 Trust test= 9.07D-01 RLast= 3.05D-01 DXMaxT set to 9.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.76017 R2 -0.00361 0.35235 R3 -0.00387 -0.00676 0.35232 R4 0.00727 0.01140 0.01153 1.23670 R5 0.08744 0.00434 0.00413 -0.03539 0.45815 A1 -0.00747 -0.00212 -0.00213 -0.00347 -0.00399 A2 -0.01336 -0.00051 -0.00054 -0.01012 -0.01052 A3 -0.00293 0.00493 0.00496 0.00474 -0.00534 A4 0.00014 0.01064 0.01112 0.13003 0.03892 A5 0.00690 0.00156 0.00158 0.00251 0.00368 A6 0.01588 0.00040 0.00047 0.01549 0.01482 D1 0.00102 -0.00066 -0.00050 0.00305 0.00224 D2 -0.00102 0.00066 0.00050 -0.00305 -0.00224 D3 0.00305 -0.00111 -0.00139 0.00308 0.00331 A1 A2 A3 A4 A5 A1 0.15530 A2 -0.00573 0.15367 A3 0.00296 0.00355 0.15637 A4 0.01100 0.01150 -0.00702 0.20912 A5 0.00271 0.00231 -0.00238 -0.00210 0.04550 A6 0.00302 0.00291 -0.00240 -0.00018 -0.00099 D1 0.00077 -0.00025 -0.00119 0.00295 0.00029 D2 -0.00077 0.00025 0.00119 -0.00295 -0.00029 D3 -0.00149 0.00027 0.00273 -0.00043 0.00031 A6 D1 D2 D3 A6 0.04414 D1 0.00232 0.00691 D2 -0.00232 -0.00461 0.00691 D3 -0.00394 -0.00817 0.00817 0.01787 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02500 0.04240 0.04626 0.14333 Eigenvalues --- 0.16015 0.19134 0.34531 0.35907 0.44182 Eigenvalues --- 0.78431 1.25454 RFO step: Lambda=-1.32101158D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02693. Iteration 1 RMS(Cart)= 0.00800364 RMS(Int)= 0.00010999 Iteration 2 RMS(Cart)= 0.00003510 RMS(Int)= 0.00010448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010448 ClnCor: largest displacement from symmetrization is 2.00D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36522 -0.00426 -0.00014 -0.00569 -0.00583 2.35939 R2 2.06590 -0.00272 0.00026 -0.00824 -0.00769 2.05821 R3 2.06590 -0.00273 0.00026 -0.00826 -0.00769 2.05821 R4 2.24262 -0.00050 -0.00028 0.00056 0.00028 2.24290 R5 1.96650 -0.00106 -0.00048 -0.00016 -0.00064 1.96586 A1 2.07746 -0.00112 -0.00021 -0.00723 -0.00683 2.07063 A2 2.07746 -0.00109 -0.00021 -0.00735 -0.00683 2.07063 A3 2.12745 0.00222 -0.00004 0.01471 0.01399 2.14144 A4 1.98087 -0.00183 0.00070 -0.00718 -0.00648 1.97439 A5 3.12760 -0.00008 -0.00039 0.00128 -0.00052 3.12708 A6 2.85955 -0.00017 0.00046 0.00106 0.00213 2.86167 D1 -1.58597 -0.00017 -0.00321 -0.00123 -0.00456 -1.59053 D2 1.58597 0.00017 0.00321 0.00123 0.00456 1.59053 D3 3.09747 0.00025 0.00674 0.00320 0.01022 3.10769 Item Value Threshold Converged? Maximum Force 0.004261 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.015292 0.001800 NO RMS Displacement 0.007724 0.001200 NO Predicted change in Energy=-6.644646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014099 0.000000 0.085389 2 7 0 -0.059188 0.000000 1.331771 3 7 0 -0.287924 0.000000 2.496414 4 1 0 0.572111 -0.000000 3.081677 5 1 0 0.060251 0.955785 -0.434810 6 1 0 0.060251 -0.955785 -0.434810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.248535 0.000000 3 N 2.429868 1.186892 0.000000 4 H 3.047806 1.860299 1.040286 0.000000 5 H 1.089157 2.012113 3.102712 3.679838 0.000000 6 H 1.089157 2.012113 3.102712 3.679838 1.911570 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.387467 -1.137036 -0.000000 2 7 0 0.000000 0.049854 0.000000 3 7 0 0.517057 1.118202 0.000000 4 1 0 -0.166115 1.902722 0.000000 5 1 0 -0.564238 -1.628451 0.955785 6 1 0 -0.564238 -1.628451 -0.955785 --------------------------------------------------------------------- Rotational constants (GHZ): 190.9361814 10.4880557 10.2673409 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 67.8528823281 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.387467 -1.137036 -0.000000 2 N 2 1.8300 1.100 -0.000000 0.049854 0.000000 3 N 3 1.8300 1.100 0.517057 1.118202 0.000000 4 H 4 1.4430 1.100 -0.166115 1.902722 0.000000 5 H 5 1.4430 1.100 -0.564238 -1.628451 0.955785 6 H 6 1.4430 1.100 -0.564238 -1.628451 -0.955785 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.01D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.000000 -0.000000 0.006234 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. 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= 1399467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 667. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 554 515. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 667. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 627 420. Error on total polarization charges = 0.00359 SCF Done: E(RB3LYP) = -149.113312748 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0103 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 0.000050287 -0.000000000 -0.001897075 2 7 0.000244331 0.000000000 0.001172147 3 7 0.000230428 0.000000000 0.000615662 4 1 -0.000370808 0.000000000 -0.000648283 5 1 -0.000077119 0.000286452 0.000378775 6 1 -0.000077119 -0.000286452 0.000378775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897075 RMS 0.000600366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138635 RMS 0.000442655 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.17D-05 DEPred=-6.64D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.5380D+00 7.5570D-02 Trust test= 9.28D-01 RLast= 2.52D-02 DXMaxT set to 9.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.84583 R2 0.03627 0.36395 R3 0.03630 0.00499 0.36422 R4 -0.00013 0.01293 0.01309 1.22841 R5 0.05578 -0.01261 -0.01280 -0.04138 0.45250 A1 -0.00408 -0.00526 -0.00524 -0.00176 -0.00741 A2 -0.01090 -0.00262 -0.00261 -0.00987 -0.01592 A3 -0.00365 0.01539 0.01536 0.00179 0.00391 A4 -0.00301 0.00420 0.00474 0.12732 0.02523 A5 0.00403 0.00005 0.00007 0.00162 0.00215 A6 0.01694 0.00067 0.00074 0.01558 0.01405 D1 0.00324 -0.00023 -0.00008 0.00395 0.00305 D2 -0.00324 0.00023 0.00008 -0.00395 -0.00305 D3 0.00498 -0.00003 -0.00031 0.00308 0.00394 A1 A2 A3 A4 A5 A1 0.15312 A2 -0.00816 0.15117 A3 0.00925 0.00986 0.13948 A4 0.00500 0.00799 0.00835 0.19526 A5 0.00211 0.00169 -0.00100 -0.00383 0.04541 A6 0.00267 0.00287 -0.00164 -0.00037 -0.00102 D1 0.00089 0.00003 -0.00127 0.00240 0.00031 D2 -0.00089 -0.00003 0.00127 -0.00240 -0.00031 D3 -0.00073 0.00061 0.00133 -0.00045 0.00031 A6 D1 D2 D3 A6 0.04418 D1 0.00222 0.00675 D2 -0.00222 -0.00445 0.00675 D3 -0.00398 -0.00802 0.00802 0.01801 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02482 0.04248 0.04613 0.12581 Eigenvalues --- 0.15949 0.17703 0.35906 0.36046 0.45309 Eigenvalues --- 0.85883 1.24622 RFO step: Lambda=-1.04734084D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.13388. Iteration 1 RMS(Cart)= 0.00247917 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 ClnCor: largest displacement from symmetrization is 1.38D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35939 0.00114 -0.00078 0.00216 0.00138 2.36077 R2 2.05821 0.00007 -0.00103 0.00050 -0.00054 2.05766 R3 2.05821 0.00007 -0.00103 0.00050 -0.00054 2.05766 R4 2.24290 0.00003 0.00004 0.00019 0.00023 2.24313 R5 1.96586 -0.00072 -0.00009 -0.00179 -0.00188 1.96398 A1 2.07063 -0.00033 -0.00091 -0.00223 -0.00319 2.06745 A2 2.07063 -0.00032 -0.00091 -0.00225 -0.00319 2.06745 A3 2.14144 0.00065 0.00187 0.00453 0.00646 2.14790 A4 1.97439 -0.00053 -0.00087 -0.00208 -0.00295 1.97144 A5 3.12708 -0.00002 -0.00007 -0.00021 -0.00015 3.12692 A6 2.86167 -0.00003 0.00028 0.00061 0.00084 2.86251 D1 -1.59053 0.00002 -0.00061 -0.00075 -0.00134 -1.59187 D2 1.59053 -0.00002 0.00061 0.00075 0.00134 1.59187 D3 3.10769 0.00001 0.00137 0.00189 0.00325 3.11093 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.005347 0.001800 NO RMS Displacement 0.002496 0.001200 NO Predicted change in Energy=-4.264392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015194 0.000000 0.084455 2 7 0 -0.059032 0.000000 1.331515 3 7 0 -0.288540 0.000000 2.496128 4 1 0 0.572021 -0.000000 3.078848 5 1 0 0.059984 0.957214 -0.432623 6 1 0 0.059984 -0.957214 -0.432623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.249266 0.000000 3 N 2.430724 1.187012 0.000000 4 H 3.045725 1.857794 1.039292 0.000000 5 H 1.088868 2.010623 3.100856 3.675441 0.000000 6 H 1.088868 2.010623 3.100856 3.675441 1.914428 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.388901 -1.137244 -0.000000 2 7 0 0.000000 0.049946 -0.000000 3 7 0 0.518115 1.117914 0.000000 4 1 0 -0.165978 1.900312 -0.000000 5 1 0 -0.563708 -1.625935 0.957214 6 1 0 -0.563708 -1.625935 -0.957214 --------------------------------------------------------------------- Rotational constants (GHZ): 190.4637516 10.4883243 10.2666697 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 67.8494630415 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.388901 -1.137244 -0.000000 2 N 2 1.8300 1.100 0.000000 0.049946 -0.000000 3 N 3 1.8300 1.100 0.518115 1.117914 0.000000 4 H 4 1.4430 1.100 -0.165978 1.900312 0.000000 5 H 5 1.4430 1.100 -0.563708 -1.625935 0.957214 6 H 6 1.4430 1.100 -0.563708 -1.625935 -0.957214 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.01D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000339 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. 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= 1391283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 644. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 592 105. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 627 420. Error on total polarization charges = 0.00360 SCF Done: E(RB3LYP) = -149.113317816 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0103 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 -0.000266230 -0.000000000 -0.000277400 2 7 0.000035476 0.000000000 0.000327846 3 7 0.000039022 0.000000000 0.000001016 4 1 0.000116690 0.000000000 0.000074087 5 1 0.000037521 0.000224741 -0.000062774 6 1 0.000037521 -0.000224741 -0.000062774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327846 RMS 0.000146991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398964 RMS 0.000149166 Search for a local minimum. Step number 8 out of a maximum of 24 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 3 4 5 6 7 8 DE= -5.07D-06 DEPred=-4.26D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-03 DXNew= 1.5380D+00 2.8722D-02 Trust test= 1.19D+00 RLast= 9.57D-03 DXMaxT set to 9.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.81190 R2 0.03611 0.37418 R3 0.03621 0.01524 0.37449 R4 -0.01066 0.01259 0.01269 1.22634 R5 0.06133 -0.00144 -0.00177 -0.03693 0.47140 A1 0.00907 -0.00129 -0.00131 -0.00009 -0.00881 A2 0.00221 0.00118 0.00115 -0.00727 -0.01609 A3 -0.03004 0.00745 0.00751 -0.00330 0.00359 A4 0.00137 0.01501 0.01541 0.12928 0.03899 A5 0.00508 0.00006 0.00008 0.00224 0.00255 A6 0.01731 0.00140 0.00147 0.01573 0.01478 D1 0.00509 0.00032 0.00046 0.00341 0.00138 D2 -0.00509 -0.00032 -0.00046 -0.00341 -0.00138 D3 0.00259 -0.00256 -0.00285 0.00200 0.00105 A1 A2 A3 A4 A5 A1 0.14848 A2 -0.01284 0.14646 A3 0.01824 0.01885 0.12214 A4 0.00247 0.00738 0.01064 0.20473 A5 0.00189 0.00145 -0.00053 -0.00353 0.04538 A6 0.00287 0.00312 -0.00199 0.00046 -0.00104 D1 0.00019 -0.00061 0.00022 0.00057 0.00028 D2 -0.00019 0.00061 -0.00022 -0.00057 -0.00028 D3 -0.00105 0.00020 0.00191 -0.00361 0.00039 A6 D1 D2 D3 A6 0.04423 D1 0.00225 0.00665 D2 -0.00225 -0.00435 0.00665 D3 -0.00415 -0.00806 0.00806 0.01853 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00230 0.02507 0.04247 0.04619 0.09959 Eigenvalues --- 0.15920 0.18140 0.35907 0.38518 0.46782 Eigenvalues --- 0.82955 1.24461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.10764097D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86046 0.13954 Iteration 1 RMS(Cart)= 0.00068397 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 5.18D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36077 0.00040 -0.00019 0.00068 0.00048 2.36125 R2 2.05766 0.00023 0.00008 0.00043 0.00042 2.05808 R3 2.05766 0.00023 0.00008 0.00042 0.00042 2.05808 R4 2.24313 0.00008 -0.00003 0.00007 0.00004 2.24317 R5 1.96398 0.00009 0.00026 -0.00015 0.00012 1.96409 A1 2.06745 -0.00003 0.00044 -0.00085 -0.00048 2.06696 A2 2.06745 -0.00003 0.00044 -0.00077 -0.00048 2.06696 A3 2.14790 0.00006 -0.00090 0.00153 0.00086 2.14876 A4 1.97144 0.00010 0.00041 -0.00012 0.00029 1.97173 A5 3.12692 -0.00001 0.00002 -0.00023 0.00011 3.12703 A6 2.86251 -0.00002 -0.00012 -0.00104 -0.00130 2.86122 D1 -1.59187 0.00005 0.00019 0.00153 0.00175 -1.59011 D2 1.59187 -0.00005 -0.00019 -0.00153 -0.00175 1.59011 D3 3.11093 -0.00010 -0.00045 -0.00346 -0.00398 3.10695 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001840 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-5.442249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014220 0.000000 0.084154 2 7 0 -0.059054 0.000000 1.331526 3 7 0 -0.288415 0.000000 2.496190 4 1 0 0.572103 -0.000000 3.079084 5 1 0 0.060397 0.957631 -0.432493 6 1 0 0.060397 -0.957631 -0.432493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.249522 0.000000 3 N 2.430947 1.187033 0.000000 4 H 3.046446 1.858041 1.039353 0.000000 5 H 1.089089 2.010744 3.100954 3.675605 0.000000 6 H 1.089089 2.010744 3.100954 3.675605 1.915261 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.391479 -1.136581 -0.000000 2 7 0 0.000000 0.050032 0.000000 3 7 0 0.521058 1.116591 0.000000 4 1 0 -0.160691 1.901111 0.000000 5 1 0 -0.568921 -1.623994 0.957631 6 1 0 -0.568921 -1.623994 -0.957631 --------------------------------------------------------------------- Rotational constants (GHZ): 190.3544492 10.4865726 10.2646379 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 67.8422627045 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.391479 -1.136581 -0.000000 2 N 2 1.8300 1.100 0.000000 0.050032 0.000000 3 N 3 1.8300 1.100 0.521058 1.116591 0.000000 4 H 4 1.4430 1.100 -0.160691 1.901111 0.000000 5 H 5 1.4430 1.100 -0.568921 -1.623994 0.957631 6 H 6 1.4430 1.100 -0.568921 -1.623994 -0.957631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.02D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001321 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. 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= 1399467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 671 440. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 306. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 402 173. Error on total polarization charges = 0.00359 SCF Done: E(RB3LYP) = -149.113316027 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0103 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 -0.000063503 0.000000000 -0.000016796 2 7 0.000015011 -0.000000000 0.000098701 3 7 0.000048395 0.000000000 -0.000026379 4 1 0.000092159 0.000000000 0.000021302 5 1 -0.000046031 0.000059252 -0.000038414 6 1 -0.000046031 -0.000059252 -0.000038414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098701 RMS 0.000047421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093465 RMS 0.000040501 Search for a local minimum. Step number 9 out of a maximum of 24 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 3 4 5 6 7 8 9 DE= 1.79D-06 DEPred=-5.44D-07 R=-3.29D+00 Trust test=-3.29D+00 RLast= 5.06D-03 DXMaxT set to 4.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77916 R2 0.01458 0.36297 R3 0.01403 0.00377 0.36274 R4 -0.01130 0.01035 0.01032 1.22776 R5 0.03811 -0.01048 -0.01087 -0.04142 0.46995 A1 0.01431 0.00071 0.00083 -0.00060 -0.00755 A2 0.01061 0.00403 0.00416 -0.00656 -0.01408 A3 -0.03653 0.00545 0.00524 -0.00205 0.00118 A4 -0.02056 0.00316 0.00352 0.12528 0.03351 A5 0.00289 -0.00091 -0.00090 0.00195 0.00255 A6 0.02491 0.00413 0.00425 0.01691 0.01486 D1 0.00453 -0.00008 -0.00004 0.00409 -0.00017 D2 -0.00453 0.00008 0.00004 -0.00409 0.00017 D3 0.00546 -0.00103 -0.00114 0.00056 0.00315 A1 A2 A3 A4 A5 A1 0.14831 A2 -0.01381 0.14467 A3 0.01822 0.02028 0.12290 A4 0.00477 0.01057 0.00615 0.19865 A5 0.00232 0.00189 -0.00134 -0.00341 0.04536 A6 0.00131 0.00133 0.00090 0.00068 -0.00089 D1 0.00065 0.00029 -0.00030 -0.00079 -0.00004 D2 -0.00065 -0.00029 0.00030 0.00079 0.00004 D3 -0.00101 -0.00054 0.00116 -0.00053 0.00099 A6 D1 D2 D3 A6 0.04340 D1 0.00348 0.00643 D2 -0.00348 -0.00413 0.00643 D3 -0.00607 -0.00797 0.00797 0.01899 ITU= -1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00230 0.02331 0.04297 0.04639 0.09759 Eigenvalues --- 0.15899 0.17912 0.35907 0.36364 0.47260 Eigenvalues --- 0.78745 1.24541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-6.87949190D-08. EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022996 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.58D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36125 0.00009 0.00000 0.00013 0.00013 2.36139 R2 2.05808 0.00007 0.00000 0.00020 0.00017 2.05825 R3 2.05808 0.00007 0.00000 0.00019 0.00017 2.05825 R4 2.24317 -0.00000 0.00000 -0.00002 -0.00002 2.24315 R5 1.96409 0.00004 0.00000 0.00008 0.00008 1.96417 A1 2.06696 0.00000 0.00000 0.00001 -0.00002 2.06694 A2 2.06696 0.00001 0.00000 0.00002 -0.00002 2.06694 A3 2.14876 -0.00001 0.00000 -0.00004 0.00003 2.14879 A4 1.97173 0.00005 0.00000 0.00025 0.00025 1.97198 A5 3.12703 -0.00001 0.00000 -0.00015 -0.00004 3.12699 A6 2.86122 -0.00002 0.00000 -0.00057 -0.00062 2.86060 D1 -1.59011 0.00000 0.00000 0.00012 0.00013 -1.58999 D2 1.59011 -0.00000 0.00000 -0.00012 -0.00013 1.58999 D3 3.10695 -0.00001 0.00000 -0.00041 -0.00043 3.10651 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-3.350857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2495 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.187 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0394 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.4281 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.4281 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.115 -DE/DX = 0.0 ! ! A4 A(2,3,4) 112.9719 -DE/DX = 0.0 ! ! A5 L(1,2,3,5,-1) 179.1658 -DE/DX = 0.0 ! ! A6 L(1,2,3,5,-2) 163.9356 -DE/DX = 0.0 ! ! D1 D(5,1,3,4) -91.1068 -DE/DX = 0.0 ! ! D2 D(6,1,3,4) 91.1068 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 178.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014220 0.000000 0.084154 2 7 0 -0.059054 0.000000 1.331526 3 7 0 -0.288415 0.000000 2.496190 4 1 0 0.572103 -0.000000 3.079084 5 1 0 0.060397 0.957631 -0.432493 6 1 0 0.060397 -0.957631 -0.432493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.249522 0.000000 3 N 2.430947 1.187033 0.000000 4 H 3.046446 1.858041 1.039353 0.000000 5 H 1.089089 2.010744 3.100954 3.675605 0.000000 6 H 1.089089 2.010744 3.100954 3.675605 1.915261 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.391479 -1.136581 0.000000 2 7 0 0.000000 0.050032 -0.000000 3 7 0 0.521058 1.116591 -0.000000 4 1 0 -0.160691 1.901111 -0.000000 5 1 0 -0.568921 -1.623994 0.957631 6 1 0 -0.568921 -1.623994 -0.957631 --------------------------------------------------------------------- Rotational constants (GHZ): 190.3544492 10.4865726 10.2646379 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.61566 -14.56480 -10.38499 -1.23705 -1.00768 Alpha occ. eigenvalues -- -0.75418 -0.67109 -0.64618 -0.59968 -0.51382 Alpha occ. eigenvalues -- -0.41151 Alpha virt. eigenvalues -- -0.19821 -0.14432 0.00984 0.04300 0.11670 Alpha virt. eigenvalues -- 0.12944 0.21096 0.39764 0.42521 0.48148 Alpha virt. eigenvalues -- 0.51524 0.58033 0.61621 0.62341 0.72650 Alpha virt. eigenvalues -- 0.75135 0.78764 0.80805 0.86064 0.87270 Alpha virt. eigenvalues -- 1.15998 1.23870 1.26752 1.37979 1.46833 Alpha virt. eigenvalues -- 1.49284 1.51081 1.80821 1.83414 1.98371 Alpha virt. eigenvalues -- 1.99638 2.07207 2.21443 2.41973 2.70534 Alpha virt. eigenvalues -- 2.75157 3.02334 3.44480 3.96221 4.14054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.937068 0.552315 -0.084758 -0.000968 0.350760 0.350760 2 N 0.552315 5.883000 0.434538 -0.042017 -0.019600 -0.019600 3 N -0.084758 0.434538 6.578386 0.270448 0.001054 0.001054 4 H -0.000968 -0.042017 0.270448 0.317574 -0.000062 -0.000062 5 H 0.350760 -0.019600 0.001054 -0.000062 0.360959 -0.012836 6 H 0.350760 -0.019600 0.001054 -0.000062 -0.012836 0.360959 Mulliken charges: 1 1 C -0.105178 2 N 0.211363 3 N -0.200721 4 H 0.455088 5 H 0.319724 6 H 0.319724 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534271 2 N 0.211363 3 N 0.254366 Electronic spatial extent (au): = 135.2209 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0581 Y= -0.5921 Z= 0.0000 Tot= 2.1415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5281 YY= -4.3092 ZZ= -13.5230 XY= 0.6929 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0746 YY= 7.1442 ZZ= -2.0696 XY= 0.6929 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5991 YYY= 4.6998 ZZZ= 0.0000 XYY= -5.8718 XXY= -1.3090 XXZ= 0.0000 XZZ= -1.4261 YZZ= -3.0545 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0085 YYYY= -75.0881 ZZZZ= -15.7583 XXXY= -19.5557 XXXZ= -0.0000 YYYX= -16.1884 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -23.4612 XXZZ= -7.2941 YYZZ= -15.3697 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -3.6619 N-N= 6.784226270445D+01 E-N=-4.755756860354D+02 KE= 1.475964260966D+02 Symmetry A' KE= 1.419347692720D+02 Symmetry A" KE= 5.661656824642D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1H3N2(1+)\BESSELMAN\18-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geo m=Connectivity\\CH3N2(+1) N-protonated diazomethane in ether\\1,1\C,0. 0142202905,0.,0.084154474\N,-0.0590535198,0.,1.3315263918\N,-0.2884145 498,0.,2.4961900728\H,0.5721027136,0.,3.0790838995\H,0.0603972002,0.95 76307397,-0.4324934924\H,0.0603972002,-0.9576307397,-0.4324934924\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-149.113316\RMSD=1.331e-09\RMSF=4. 742e-05\Dipole=0.7226087,0.,-0.4332613\Quadrupole=-3.4284599,-1.538696 9,4.9671569,0.,1.8098501,0.\PG=CS [SG(C1H1N2),X(H2)]\\@ The archive entry for this job was punched. THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 7 minutes 26.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 06:50:34 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-13362/556882/Gau-15616.chk" -------------------------------------------- CH3N2(+1) N-protonated diazomethane in ether -------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0142202905,0.,0.084154474 N,0,-0.0590535198,0.,1.3315263918 N,0,-0.2884145498,0.,2.4961900728 H,0,0.5721027136,0.,3.0790838995 H,0,0.0603972002,0.9576307397,-0.4324934924 H,0,0.0603972002,-0.9576307397,-0.4324934924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2495 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.187 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0394 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.4281 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4281 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 123.115 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 112.9719 calculate D2E/DX2 analytically ! ! A5 L(1,2,3,5,-1) 179.1658 calculate D2E/DX2 analytically ! ! A6 L(1,2,3,5,-2) 163.9356 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,4) -91.1068 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,4) 91.1068 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) 178.015 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 0.014220 0.000000 0.084154 2 7 0 -0.059054 0.000000 1.331526 3 7 0 -0.288415 0.000000 2.496190 4 1 0 0.572103 -0.000000 3.079084 5 1 0 0.060397 0.957631 -0.432493 6 1 0 0.060397 -0.957631 -0.432493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.249522 0.000000 3 N 2.430947 1.187033 0.000000 4 H 3.046446 1.858041 1.039353 0.000000 5 H 1.089089 2.010744 3.100954 3.675605 0.000000 6 H 1.089089 2.010744 3.100954 3.675605 1.915261 6 6 H 0.000000 Stoichiometry CH3N2(1+) Framework group CS[SG(CHN2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.391479 -1.136581 0.000000 2 7 0 -0.000000 0.050032 -0.000000 3 7 0 0.521058 1.116591 -0.000000 4 1 0 -0.160691 1.901111 -0.000000 5 1 0 -0.568921 -1.623994 0.957631 6 1 0 -0.568921 -1.623994 -0.957631 --------------------------------------------------------------------- Rotational constants (GHZ): 190.3544492 10.4865726 10.2646379 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 67.8422627045 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 -0.391479 -1.136581 0.000000 2 N 2 1.8300 1.100 0.000000 0.050032 -0.000000 3 N 3 1.8300 1.100 0.521058 1.116591 0.000000 4 H 4 1.4430 1.100 -0.160691 1.901111 -0.000000 5 H 5 1.4430 1.100 -0.568921 -1.623994 0.957631 6 H 6 1.4430 1.100 -0.568921 -1.623994 -0.957631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.02D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/556882/Gau-15616.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. 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= 1399467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 490 253. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 293 249. Error on total polarization charges = 0.00359 SCF Done: E(RB3LYP) = -149.113316027 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0103 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 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=11320292. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.44D-15 5.56D-09 XBig12= 2.68D+01 2.48D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.44D-15 5.56D-09 XBig12= 2.42D+00 4.29D-01. 18 vectors produced by pass 2 Test12= 2.44D-15 5.56D-09 XBig12= 2.06D-02 3.53D-02. 18 vectors produced by pass 3 Test12= 2.44D-15 5.56D-09 XBig12= 8.85D-05 2.43D-03. 18 vectors produced by pass 4 Test12= 2.44D-15 5.56D-09 XBig12= 9.28D-08 7.35D-05. 9 vectors produced by pass 5 Test12= 2.44D-15 5.56D-09 XBig12= 7.18D-11 2.46D-06. 2 vectors produced by pass 6 Test12= 2.44D-15 5.56D-09 XBig12= 2.96D-14 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 101 with 18 vectors. Isotropic polarizability for W= 0.000000 26.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.61566 -14.56480 -10.38499 -1.23705 -1.00768 Alpha occ. eigenvalues -- -0.75418 -0.67109 -0.64618 -0.59968 -0.51382 Alpha occ. eigenvalues -- -0.41151 Alpha virt. eigenvalues -- -0.19821 -0.14432 0.00984 0.04300 0.11670 Alpha virt. eigenvalues -- 0.12944 0.21096 0.39764 0.42521 0.48148 Alpha virt. eigenvalues -- 0.51524 0.58033 0.61621 0.62341 0.72650 Alpha virt. eigenvalues -- 0.75135 0.78764 0.80805 0.86064 0.87270 Alpha virt. eigenvalues -- 1.15998 1.23870 1.26752 1.37979 1.46833 Alpha virt. eigenvalues -- 1.49284 1.51081 1.80821 1.83414 1.98371 Alpha virt. eigenvalues -- 1.99638 2.07207 2.21443 2.41973 2.70534 Alpha virt. eigenvalues -- 2.75157 3.02334 3.44480 3.96221 4.14054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.937068 0.552315 -0.084758 -0.000968 0.350760 0.350760 2 N 0.552315 5.883000 0.434538 -0.042017 -0.019600 -0.019600 3 N -0.084758 0.434538 6.578386 0.270448 0.001054 0.001054 4 H -0.000968 -0.042017 0.270448 0.317574 -0.000062 -0.000062 5 H 0.350760 -0.019600 0.001054 -0.000062 0.360959 -0.012836 6 H 0.350760 -0.019600 0.001054 -0.000062 -0.012836 0.360959 Mulliken charges: 1 1 C -0.105178 2 N 0.211363 3 N -0.200721 4 H 0.455088 5 H 0.319724 6 H 0.319724 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534271 2 N 0.211363 3 N 0.254366 APT charges: 1 1 C -0.038841 2 N 0.517548 3 N -0.348340 4 H 0.405193 5 H 0.232220 6 H 0.232220 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.425599 2 N 0.517548 3 N 0.056853 Electronic spatial extent (au): = 135.2209 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0581 Y= -0.5921 Z= 0.0000 Tot= 2.1415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5281 YY= -4.3092 ZZ= -13.5230 XY= 0.6929 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0746 YY= 7.1442 ZZ= -2.0696 XY= 0.6929 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5991 YYY= 4.6998 ZZZ= 0.0000 XYY= -5.8718 XXY= -1.3090 XXZ= 0.0000 XZZ= -1.4261 YZZ= -3.0545 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0085 YYYY= -75.0881 ZZZZ= -15.7583 XXXY= -19.5557 XXXZ= -0.0000 YYYX= -16.1884 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -23.4612 XXZZ= -7.2941 YYZZ= -15.3697 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -3.6619 N-N= 6.784226270445D+01 E-N=-4.755756860409D+02 KE= 1.475964260925D+02 Symmetry A' KE= 1.419347692718D+02 Symmetry A" KE= 5.661656820651D+00 Exact polarizability: 15.751 11.284 47.681 -0.000 -0.000 14.712 Approx polarizability: 23.526 23.052 77.848 -0.000 -0.000 17.708 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 --- -157.5646 -0.0014 -0.0012 -0.0008 34.0711 45.9468 Low frequencies --- 406.2600 422.2486 928.5189 Diagonal vibrational polarizability: 6.4510794 6.8737561 4.1842186 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 -- 405.9147 422.2218 928.5186 Red. masses -- 2.7712 4.4460 1.2702 Frc consts -- 0.2690 0.4670 0.6452 IR Inten -- 13.1676 26.0188 71.7259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.20 0.06 0.00 -0.14 0.05 -0.00 2 7 0.00 -0.00 0.32 0.41 -0.15 -0.00 0.02 -0.01 -0.00 3 7 -0.00 0.00 -0.17 -0.15 0.11 0.00 0.01 -0.00 0.00 4 1 -0.00 -0.00 -0.37 -0.65 -0.31 0.00 0.03 0.02 -0.00 5 1 -0.20 -0.44 -0.35 -0.31 0.10 0.00 0.66 -0.24 0.00 6 1 0.20 0.44 -0.35 -0.31 0.10 -0.00 0.66 -0.24 -0.00 4 5 6 A" A" A' Frequencies -- 1011.7731 1095.8779 1238.0285 Red. masses -- 1.1102 1.4763 1.7383 Frc consts -- 0.6696 1.0446 1.5697 IR Inten -- 65.2063 5.4310 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 0.06 0.17 -0.00 2 7 -0.00 0.00 0.03 0.00 0.00 0.12 -0.04 -0.02 -0.00 3 7 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.01 -0.16 0.00 4 1 0.00 0.00 0.81 -0.00 0.00 -0.18 -0.42 -0.52 0.00 5 1 -0.36 0.20 0.02 0.26 0.60 0.20 0.18 0.44 0.14 6 1 0.36 -0.20 0.02 -0.26 -0.60 0.20 0.18 0.44 -0.14 7 8 9 A' A' A' Frequencies -- 1257.8320 1455.0396 2171.0042 Red. masses -- 1.5020 1.5688 10.1122 Frc consts -- 1.4001 1.9569 28.0813 IR Inten -- 324.2150 10.4262 117.2962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.00 0.07 0.19 -0.00 -0.10 -0.29 -0.00 2 7 0.07 -0.03 -0.00 0.01 0.01 0.00 0.24 0.65 0.00 3 7 -0.14 -0.09 0.00 -0.04 -0.09 -0.00 -0.14 -0.35 -0.00 4 1 0.69 0.58 0.00 0.03 -0.04 0.00 -0.19 -0.42 -0.00 5 1 0.05 0.24 0.09 -0.19 -0.52 -0.42 -0.03 -0.17 0.09 6 1 0.05 0.24 -0.09 -0.19 -0.52 0.42 -0.03 -0.17 -0.09 10 11 12 A' A" A' Frequencies -- 3151.3226 3268.6974 3298.4772 Red. masses -- 1.0498 1.1264 1.0762 Frc consts -- 6.1426 7.0907 6.8990 IR Inten -- 139.6178 78.4861 141.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.00 0.00 -0.10 0.00 0.01 -0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 -0.00 4 1 0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.64 0.77 -0.00 5 1 -0.11 -0.31 0.62 -0.12 -0.32 0.62 -0.01 -0.02 0.04 6 1 -0.11 -0.31 -0.62 0.12 0.32 0.62 -0.01 -0.02 -0.04 ------------------- - 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 -- 9.480951 172.100196 175.821224 X 0.342816 0.000000 0.939403 Y 0.939403 -0.000000 -0.342816 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 9.13557 0.50328 0.49262 Rotational constants (GHZ): 190.35445 10.48657 10.26464 Zero-point vibrational energy 117860.3 (Joules/Mol) 28.16929 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 584.02 607.48 1335.93 1455.72 1576.72 (Kelvin) 1781.25 1809.74 2093.48 3123.59 4534.05 4702.93 4745.77 Zero-point correction= 0.044891 (Hartree/Particle) Thermal correction to Energy= 0.048458 Thermal correction to Enthalpy= 0.049402 Thermal correction to Gibbs Free Energy= 0.021047 Sum of electronic and zero-point Energies= -149.068425 Sum of electronic and thermal Energies= -149.064858 Sum of electronic and thermal Enthalpies= -149.063914 Sum of electronic and thermal Free Energies= -149.092269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.408 10.396 59.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.204 Rotational 0.889 2.981 20.289 Vibrational 28.630 4.435 2.186 Vibration 1 0.771 1.457 0.941 Vibration 2 0.785 1.422 0.884 Q Log10(Q) Ln(Q) Total Bot 0.208547D-09 -9.680797 -22.290859 Total V=0 0.927769D+11 10.967440 25.253464 Vib (Bot) 0.310027D-20 -20.508600 -47.222797 Vib (Bot) 1 0.437188D+00 -0.359332 -0.827392 Vib (Bot) 2 0.415162D+00 -0.381782 -0.879086 Vib (V=0) 0.137923D+01 0.139637 0.321526 Vib (V=0) 1 0.116418D+01 0.066020 0.152016 Vib (V=0) 2 0.114989D+01 0.060657 0.139668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110944D+08 7.045105 16.221954 Rotational 0.606314D+04 3.782698 8.709984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063503 0.000000000 -0.000016798 2 7 0.000015012 0.000000000 0.000098698 3 7 0.000048395 0.000000000 -0.000026373 4 1 0.000092158 0.000000000 0.000021300 5 1 -0.000046031 0.000059251 -0.000038413 6 1 -0.000046031 -0.000059251 -0.000038413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098698 RMS 0.000047420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093466 RMS 0.000040501 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 0.77049 R2 0.01351 0.36346 R3 0.01402 0.00167 0.36342 R4 0.03900 -0.01014 -0.00909 0.97623 R5 -0.01038 0.00064 0.00065 0.01343 0.38763 A1 0.02083 0.00640 -0.00887 0.00005 -0.00011 A2 0.01886 -0.00887 0.00665 -0.00308 -0.00015 A3 -0.03942 0.00244 0.00222 0.00287 0.00024 A4 -0.00735 0.00051 0.00068 0.11418 0.02383 A5 0.00340 0.00208 -0.00223 0.00662 0.00010 A6 0.00766 -0.00128 0.00038 0.01383 0.00020 D1 0.00780 -0.00229 0.00001 -0.00235 0.00005 D2 -0.00781 0.00229 0.00000 0.00236 -0.00005 D3 0.00974 -0.00130 0.00013 -0.00575 -0.00062 A1 A2 A3 A4 A5 A1 0.08110 A2 -0.04764 0.08039 A3 -0.03344 -0.03279 0.06629 A4 0.00058 0.00008 -0.00074 0.20127 A5 -0.01047 0.01136 -0.00070 0.00113 0.10705 A6 0.00492 -0.00250 -0.00249 0.00236 -0.00148 D1 0.00470 -0.00432 -0.00063 0.00047 0.00476 D2 0.00208 -0.00247 0.00065 -0.00047 -0.00086 D3 -0.00038 -0.00005 0.00097 -0.00245 0.00668 A6 D1 D2 D3 A6 0.02320 D1 0.00390 0.02373 D2 -0.00438 0.01380 0.02347 D3 -0.00263 -0.00829 0.00867 0.01845 ITU= 0 Eigenvalues --- 0.01924 0.03040 0.03673 0.09566 0.09977 Eigenvalues --- 0.13640 0.18232 0.36281 0.36388 0.38924 Eigenvalues --- 0.76999 0.99973 Angle between quadratic step and forces= 62.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024949 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.74D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36125 0.00009 0.00000 0.00013 0.00013 2.36138 R2 2.05808 0.00007 0.00000 0.00019 0.00019 2.05827 R3 2.05808 0.00007 0.00000 0.00019 0.00019 2.05827 R4 2.24317 -0.00000 0.00000 -0.00002 -0.00002 2.24314 R5 1.96409 0.00004 0.00000 0.00008 0.00008 1.96417 A1 2.06696 0.00000 0.00000 0.00002 0.00002 2.06698 A2 2.06696 0.00001 0.00000 0.00002 0.00002 2.06698 A3 2.14876 -0.00001 0.00000 -0.00005 -0.00005 2.14871 A4 1.97173 0.00005 0.00000 0.00026 0.00026 1.97199 A5 3.12703 -0.00001 0.00000 -0.00006 -0.00006 3.12697 A6 2.86122 -0.00002 0.00000 -0.00079 -0.00079 2.86043 D1 -1.59011 0.00000 0.00000 0.00009 0.00009 -1.59002 D2 1.59011 -0.00000 0.00000 -0.00009 -0.00009 1.59002 D3 3.10695 -0.00001 0.00000 -0.00041 -0.00041 3.10654 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.507311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2495 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.187 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0394 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.4281 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.4281 -DE/DX = 0.0 ! ! A3 A(5,1,6) 123.115 -DE/DX = 0.0 ! ! A4 A(2,3,4) 112.9719 -DE/DX = 0.0 ! ! A5 L(1,2,3,5,-1) 179.1658 -DE/DX = 0.0 ! ! A6 L(1,2,3,5,-2) 163.9356 -DE/DX = 0.0 ! ! D1 D(5,1,3,4) -91.1068 -DE/DX = 0.0 ! ! D2 D(6,1,3,4) 91.1068 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 178.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.842543D+00 0.214153D+01 0.714338D+01 x 0.722609D+00 0.183669D+01 0.612653D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.433261D+00 -0.110124D+01 -0.367334D+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 0.260480D+02 0.385991D+01 0.429473D+01 aniso 0.378914D+02 0.561493D+01 0.624745D+01 xx 0.122542D+02 0.181588D+01 0.202044D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147124D+02 0.218015D+01 0.242574D+01 zx -0.186002D+01 -0.275626D+00 -0.306675D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.511774D+02 0.758371D+01 0.843802D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.15021010 -0.00000000 -0.05873031 7 2.10065572 0.00000000 -1.38962698 7 3.76537531 0.00000000 -2.89312634 1 5.54629917 0.00000000 -2.06489240 1 -0.64226276 -1.80965983 0.51816507 1 -0.64226276 1.80965983 0.51816507 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.842543D+00 0.214153D+01 0.714338D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.842543D+00 0.214153D+01 0.714338D+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 0.260480D+02 0.385991D+01 0.429473D+01 aniso 0.378914D+02 0.561493D+01 0.624745D+01 xx 0.392442D+02 0.581539D+01 0.647049D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147124D+02 0.218015D+01 0.242574D+01 zx -0.180427D+02 -0.267365D+01 -0.297483D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.241874D+02 0.358421D+01 0.398797D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1H3N2(1+)\BESSELMAN\18-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\CH3N2(+1) N-protonated diazomethane in ether\\1,1\C,0.01422029 05,0.,0.084154474\N,-0.0590535198,0.,1.3315263918\N,-0.2884145498,0.,2 .4961900728\H,0.5721027136,0.,3.0790838995\H,0.0603972002,0.9576307397 ,-0.4324934924\H,0.0603972002,-0.9576307397,-0.4324934924\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-149.113316\RMSD=2.485e-10\RMSF=4.742e-05\ ZeroPoint=0.0448906\Thermal=0.0484581\ETot=-149.064858\HTot=-149.06391 38\GTot=-149.0922693\Dipole=0.7226087,0.,-0.4332614\DipoleDeriv=0.0586 055,0.,0.0345475,0.,0.1783337,0.,0.0978124,0.,-0.3534619,0.1305591,0., -0.2946991,0.,0.0886608,0.,-0.2101089,0.,1.3334245,0.0917418,0.,0.3050 895,0.,-0.0695902,0.,0.0813572,0.,-1.0671726,0.2775919,0.,-0.0328667,0 .,0.3666212,0.,0.0395192,0.,0.5713671,0.2207509,-0.0300055,-0.0060356, 0.0109042,0.2179873,-0.1422872,-0.0042899,-0.0790132,0.2579214,0.22075 09,0.0300055,-0.0060356,-0.0109042,0.2179873,0.1422872,-0.0042899,0.07 90132,0.2579214\Polar=12.2541821,0.,14.7123622,-1.860016,0.,51.1774239 \Quadrupole=-3.42846,-1.538697,4.967157,0.,1.8098501,0.\PG=CS [SG(C1H1 N2),X(H2)]\NImag=0\\0.10128809,0.,0.67084833,-0.06225143,0.,0.90795094 ,-0.03903431,0.,0.03958900,0.12528232,0.,-0.12008745,0.,0.,0.14412328, 0.03949508,0.,-0.65282111,-0.14804196,0.,1.65791640,0.00328716,0.,0.00 062965,-0.10084532,0.,0.09256713,0.37035181,0.,0.01856652,0.,0.,-0.044 26072,0.,0.,0.05825819,0.01244544,0.,-0.06038307,0.13238593,0.,-0.8567 0841,0.03700262,0.,1.00863344,-0.00056146,0.,0.00618929,0.01364395,0., 0.01775658,-0.28353086,0.,-0.18455466,0.27049995,0.,0.00790579,0.,0.,- 0.00044472,0.,0.,-0.02942065,0.,0.,0.02286671,-0.00218837,0.,0.0095783 2,-0.03300975,0.,-0.07219963,-0.12693517,0.,-0.10567869,0.16050399,0., 0.16885258,-0.03248974,-0.00949956,0.00792175,0.00047668,0.00141597,-0 .00088842,0.00536861,-0.01704015,0.00136033,-0.00002580,0.01252385,0.0 0081465,0.01994802,-0.01085899,-0.28861659,0.12237279,-0.00123210,0.01 033481,0.00543714,0.00093296,-0.00157167,-0.00705198,0.00044038,-0.000 45356,0.00054502,0.01165882,0.29061118,0.00624964,0.11475785,-0.102162 54,0.00453839,0.02952952,-0.03809362,-0.00163212,-0.00176467,0.0070683 6,0.00005240,0.00013097,-0.00027629,-0.00897302,-0.13197832,0.12199159 ,-0.03248974,0.00949956,0.00792175,0.00047668,-0.00141597,-0.00088842, 0.00536861,0.01704015,0.00136033,-0.00002580,-0.01252385,0.00081465,0. 00672223,-0.00094107,-0.00023528,0.01994802,0.01085899,-0.28861659,-0. 12237279,0.00123210,0.01033481,-0.00543714,-0.00093296,-0.00157167,0.0 0705198,-0.00044038,-0.00045356,-0.00054502,0.00094107,-0.01030416,-0. 01067535,-0.01165882,0.29061118,0.00624964,-0.11475785,-0.10216254,0.0 0453839,-0.02952952,-0.03809362,-0.00163212,0.00176467,0.00706836,0.00 005240,-0.00013097,-0.00027629,-0.00023528,0.01067535,0.01147250,-0.00 897302,0.13197832,0.12199159\\0.00006350,0.,0.00001680,-0.00001501,0., -0.00009870,-0.00004840,0.,0.00002637,-0.00009216,0.,-0.00002130,0.000 04603,-0.00005925,0.00003841,0.00004603,0.00005925,0.00003841\\\@ The archive entry for this job was punched. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 2 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 06:50:45 2021.