Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385493/Gau-114097.inp" -scrdir="/scratch/webmo-1704971/385493/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 114098. 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 8-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ CH5N3 Cs guanidine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 N 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 Variables: B1 1.52 B2 1.07 B3 1.07 B4 1.52 B5 1.07 B6 1.07 B7 1.292 B8 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. D1 180. D2 0. D3 -180. D4 0. D5 -180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.52 estimate D2E/DX2 ! ! R3 R(1,8) 1.292 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(8,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(5,1,8,9) 0.0 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= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 1 0 0.926647 0.000000 2.055000 4 1 0 -0.926647 0.000000 2.055000 5 7 0 1.316359 0.000000 -0.760000 6 1 0 1.316359 0.000000 -1.830000 7 1 0 2.243006 0.000000 -0.225000 8 7 0 -1.118905 0.000000 -0.646000 9 1 0 -1.118905 0.000000 -1.716000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 H 2.254263 1.070000 0.000000 4 H 2.254263 1.070000 1.853294 0.000000 5 N 1.520000 2.632717 2.841848 3.599347 0.000000 6 H 2.254263 3.599347 3.904497 4.486012 1.070000 7 H 2.254263 2.841848 2.632717 3.904497 1.070000 8 N 1.292000 2.437930 3.388168 2.707834 2.437930 9 H 2.048561 3.423981 4.290073 3.775898 2.616189 6 7 8 9 6 H 0.000000 7 H 1.853294 0.000000 8 N 2.707834 3.388168 0.000000 9 H 2.437930 3.677706 1.070000 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.124630 -0.000000 2 7 0 1.456919 -0.308715 0.000000 3 1 0 1.705534 -1.349431 0.000000 4 1 0 2.233898 0.426950 0.000000 5 7 0 -1.103746 -0.920427 -0.000000 6 1 0 -2.129341 -0.615376 -0.000000 7 1 0 -0.855132 -1.961144 -0.000000 8 7 0 -0.300197 1.381270 -0.000000 9 1 0 -1.325791 1.686322 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3082811 7.9910459 4.5014742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9315806881 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 6.09D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.396463686 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (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 -- -14.34172 -14.34058 -14.27676 -10.29956 -0.92615 Alpha occ. eigenvalues -- -0.84126 -0.82253 -0.58876 -0.52405 -0.50630 Alpha occ. eigenvalues -- -0.46653 -0.44943 -0.37484 -0.26365 -0.26174 Alpha occ. eigenvalues -- -0.23375 Alpha virt. eigenvalues -- -0.01948 0.01444 0.02827 0.02968 0.06111 Alpha virt. eigenvalues -- 0.07219 0.07631 0.09849 0.10987 0.12528 Alpha virt. eigenvalues -- 0.13371 0.14614 0.14781 0.15469 0.16547 Alpha virt. eigenvalues -- 0.18372 0.21895 0.22380 0.23743 0.24263 Alpha virt. eigenvalues -- 0.26037 0.27497 0.28353 0.32253 0.43377 Alpha virt. eigenvalues -- 0.49108 0.49790 0.56001 0.56976 0.57893 Alpha virt. eigenvalues -- 0.62652 0.63171 0.64605 0.66263 0.67483 Alpha virt. eigenvalues -- 0.70946 0.73425 0.76060 0.78484 0.81027 Alpha virt. eigenvalues -- 0.82063 0.86625 0.88723 0.90201 0.90899 Alpha virt. eigenvalues -- 0.94948 0.97112 1.00247 1.04525 1.13123 Alpha virt. eigenvalues -- 1.15654 1.16179 1.22916 1.28597 1.33781 Alpha virt. eigenvalues -- 1.34125 1.38811 1.43202 1.46149 1.52771 Alpha virt. eigenvalues -- 1.52970 1.55824 1.63262 1.71798 1.72499 Alpha virt. eigenvalues -- 1.72742 1.74752 1.85870 1.87121 1.95662 Alpha virt. eigenvalues -- 1.96992 2.02964 2.03563 2.03596 2.09681 Alpha virt. eigenvalues -- 2.14439 2.42951 2.50219 2.55750 2.61802 Alpha virt. eigenvalues -- 2.63154 2.72423 2.73785 2.75596 2.76309 Alpha virt. eigenvalues -- 2.90343 3.04568 3.29465 3.30308 3.32581 Alpha virt. eigenvalues -- 3.35387 3.56040 3.62182 3.68988 3.80228 Alpha virt. eigenvalues -- 3.83158 3.92955 4.26422 4.45999 4.68396 Alpha virt. eigenvalues -- 4.76055 4.79845 4.82256 4.85429 4.89821 Alpha virt. eigenvalues -- 4.93456 4.93927 4.96537 5.00000 5.04045 Alpha virt. eigenvalues -- 5.07455 5.09476 5.21759 5.23321 5.25802 Alpha virt. eigenvalues -- 5.40053 5.47683 5.58303 23.79191 35.47737 Alpha virt. eigenvalues -- 35.53188 35.64411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.368613 0.368155 -0.020832 -0.014239 0.296437 -0.013921 2 N 0.368155 6.684205 0.343078 0.355200 -0.100910 0.006736 3 H -0.020832 0.343078 0.449274 -0.015840 0.007569 -0.000286 4 H -0.014239 0.355200 -0.015840 0.399273 0.007203 -0.000120 5 N 0.296437 -0.100910 0.007569 0.007203 6.779079 0.354305 6 H -0.013921 0.006736 -0.000286 -0.000120 0.354305 0.423858 7 H -0.007383 0.009418 -0.000654 -0.000474 0.308644 -0.015729 8 N 0.596905 -0.137578 0.007443 0.008049 -0.064575 -0.002441 9 H -0.004323 0.017109 -0.000588 -0.000679 -0.033715 0.006514 7 8 9 1 C -0.007383 0.596905 -0.004323 2 N 0.009418 -0.137578 0.017109 3 H -0.000654 0.007443 -0.000588 4 H -0.000474 0.008049 -0.000679 5 N 0.308644 -0.064575 -0.033715 6 H -0.015729 -0.002441 0.006514 7 H 0.475943 0.007863 0.002265 8 N 0.007863 6.805250 0.261124 9 H 0.002265 0.261124 0.555043 Mulliken charges: 1 1 C 0.430587 2 N -0.545413 3 H 0.230837 4 H 0.261627 5 N -0.554036 6 H 0.241084 7 H 0.220105 8 N -0.482041 9 H 0.197249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.430587 2 N -0.052949 5 N -0.092847 8 N -0.284791 Electronic spatial extent (au): = 295.2578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5415 Y= -2.9683 Z= 0.0000 Tot= 3.0173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0254 YY= -24.4243 ZZ= -29.7913 XY= -1.8748 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3883 YY= -1.0106 ZZ= -6.3777 XY= -1.8748 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3384 YYY= -20.2657 ZZZ= 0.0000 XYY= -2.0867 XXY= 1.4951 XXZ= 0.0000 XZZ= -0.4515 YZZ= 0.2044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.9315 YYYY= -154.7667 ZZZZ= -35.2190 XXXY= 0.8318 XXXZ= -0.0000 YYYX= -11.8840 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -44.5400 XXZZ= -45.8936 YYZZ= -37.6516 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.5571 N-N= 1.159315806881D+02 E-N=-7.109969523397D+02 KE= 2.035524560306D+02 Symmetry A' KE= 1.943079478376D+02 Symmetry A" KE= 9.244508192944D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010456637 0.000000000 -0.013857332 2 7 0.018391683 0.000000000 -0.035800545 3 1 -0.043843373 0.000000000 -0.024715178 4 1 0.040865921 0.000000000 -0.030657953 5 7 -0.008006725 -0.000000000 0.037828700 6 1 -0.003338686 -0.000000000 0.051510919 7 1 -0.039563925 0.000000000 -0.027417769 8 7 0.012535377 0.000000000 0.000838735 9 1 0.012503090 -0.000000000 0.042270422 ------------------------------------------------------------------- Cartesian Forces: Max 0.051510919 RMS 0.024069304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091173786 RMS 0.033119382 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00808 Eigenvalues --- 0.03120 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.30367 0.30367 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.69465 RFO step: Lambda=-7.59566709D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.10532243 RMS(Int)= 0.00121754 Iteration 2 RMS(Cart)= 0.00176224 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.08D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.09117 0.00000 -0.16319 -0.16319 2.70920 R2 2.87238 -0.07505 0.00000 -0.13433 -0.13433 2.73806 R3 2.44153 -0.04324 0.00000 -0.03812 -0.03812 2.40340 R4 2.02201 -0.05033 0.00000 -0.07629 -0.07629 1.94572 R5 2.02201 -0.05072 0.00000 -0.07688 -0.07688 1.94513 R6 2.02201 -0.05151 0.00000 -0.07808 -0.07808 1.94393 R7 2.02201 -0.04797 0.00000 -0.07272 -0.07272 1.94929 R8 2.02201 -0.04227 0.00000 -0.06407 -0.06407 1.95793 A1 2.09440 -0.03234 0.00000 -0.06741 -0.06741 2.02699 A2 2.09440 -0.00148 0.00000 -0.00309 -0.00309 2.09131 A3 2.09440 0.03382 0.00000 0.07050 0.07050 2.16489 A4 2.09440 0.00482 0.00000 0.01388 0.01388 2.10828 A5 2.09440 -0.00860 0.00000 -0.02475 -0.02475 2.06964 A6 2.09440 0.00377 0.00000 0.01087 0.01087 2.10526 A7 2.09440 -0.00717 0.00000 -0.02065 -0.02065 2.07375 A8 2.09440 0.00759 0.00000 0.02186 0.02186 2.11626 A9 2.09440 -0.00042 0.00000 -0.00121 -0.00121 2.09318 A10 2.09440 -0.02528 0.00000 -0.07280 -0.07280 2.02159 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091174 0.000450 NO RMS Force 0.033119 0.000300 NO Maximum Displacement 0.250396 0.001800 NO RMS Displacement 0.104942 0.001200 NO Predicted change in Energy=-3.749440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004971 0.000000 -0.011569 2 7 0 0.036989 -0.000000 1.421462 3 1 0 0.936493 -0.000000 1.922496 4 1 0 -0.852090 -0.000000 1.940144 5 7 0 1.276537 0.000000 -0.687658 6 1 0 1.294526 0.000000 -1.716182 7 1 0 2.161347 0.000000 -0.157426 8 7 0 -1.126403 0.000000 -0.611510 9 1 0 -1.084515 0.000000 -1.646757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433645 0.000000 3 H 2.151037 1.029631 0.000000 4 H 2.127626 1.029317 1.788669 0.000000 5 N 1.448917 2.446399 2.632211 3.381774 0.000000 6 H 2.143455 3.380268 3.656251 4.239892 1.028682 7 H 2.171223 2.646845 2.413783 3.671594 1.031520 8 N 1.271825 2.342319 3.267526 2.566357 2.404147 9 H 1.959402 3.266763 4.101712 3.594424 2.548419 6 7 8 9 6 H 0.000000 7 H 1.783564 0.000000 8 N 2.661052 3.318960 0.000000 9 H 2.380053 3.571236 1.036094 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.130419 -0.000000 2 7 0 1.322315 -0.423495 -0.000000 3 1 0 1.466801 -1.442938 0.000000 4 1 0 2.125742 0.219931 -0.000000 5 7 0 -1.091292 -0.822703 0.000000 6 1 0 -2.057632 -0.470037 0.000000 7 1 0 -0.914279 -1.838922 0.000000 8 7 0 -0.157074 1.392508 -0.000000 9 1 0 -1.138273 1.725283 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5287096 9.2374959 4.9204645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8107023944 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.28D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999169 -0.000000 0.000000 0.040762 Ang= 4.67 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.435564160 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0061 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 0.026164334 0.000000000 0.004787952 2 7 0.011021011 0.000000000 -0.024320023 3 1 -0.021289900 -0.000000000 -0.009307396 4 1 0.018361934 0.000000000 -0.013187066 5 7 -0.014103655 -0.000000000 0.023150812 6 1 -0.000193508 -0.000000000 0.022711128 7 1 -0.018125551 -0.000000000 -0.014202077 8 7 -0.006780294 -0.000000000 -0.007853569 9 1 0.004945630 -0.000000000 0.018220239 ------------------------------------------------------------------- Cartesian Forces: Max 0.026164334 RMS 0.013216709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046557687 RMS 0.015927831 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.91D-02 DEPred=-3.75D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00862 Eigenvalues --- 0.03120 0.15883 0.16000 0.16000 0.16000 Eigenvalues --- 0.16347 0.24613 0.25403 0.26555 0.30568 Eigenvalues --- 0.37021 0.37230 0.37230 0.37230 0.37683 Eigenvalues --- 0.73400 RFO step: Lambda=-2.09878423D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.67792. Iteration 1 RMS(Cart)= 0.07768062 RMS(Int)= 0.00073554 Iteration 2 RMS(Cart)= 0.00101382 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70920 -0.04656 -0.11063 -0.02154 -0.13217 2.57703 R2 2.73806 -0.04345 -0.09106 -0.04585 -0.13692 2.60114 R3 2.40340 -0.00327 -0.02585 0.03646 0.01061 2.41402 R4 1.94572 -0.02313 -0.05172 -0.00103 -0.05274 1.89298 R5 1.94513 -0.02251 -0.05212 0.00257 -0.04955 1.89557 R6 1.94393 -0.02271 -0.05293 0.00326 -0.04968 1.89425 R7 1.94929 -0.02285 -0.04930 -0.00457 -0.05387 1.89543 R8 1.95793 -0.01801 -0.04344 0.00550 -0.03793 1.92000 A1 2.02699 -0.01573 -0.04570 -0.00115 -0.04685 1.98014 A2 2.09131 0.00140 -0.00209 0.01406 0.01197 2.10327 A3 2.16489 0.01433 0.04779 -0.01291 0.03488 2.19977 A4 2.10828 0.00428 0.00941 0.01844 0.02786 2.13613 A5 2.06964 -0.00422 -0.01678 0.00239 -0.01439 2.05525 A6 2.10526 -0.00006 0.00737 -0.02083 -0.01346 2.09180 A7 2.07375 -0.00160 -0.01400 0.02188 0.00788 2.08163 A8 2.11626 0.00359 0.01482 -0.00350 0.01132 2.12757 A9 2.09318 -0.00199 -0.00082 -0.01838 -0.01920 2.07398 A10 2.02159 -0.01112 -0.04935 0.02036 -0.02899 1.99260 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.046558 0.000450 NO RMS Force 0.015928 0.000300 NO Maximum Displacement 0.163662 0.001800 NO RMS Displacement 0.077373 0.001200 NO Predicted change in Energy=-1.207025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002127 -0.000000 -0.013971 2 7 0 0.074818 -0.000000 1.347794 3 1 0 0.948081 0.000000 1.838566 4 1 0 -0.786684 -0.000000 1.861614 5 7 0 1.233873 0.000000 -0.628344 6 1 0 1.282127 0.000000 -1.629576 7 1 0 2.088262 0.000000 -0.102930 8 7 0 -1.131461 -0.000000 -0.602901 9 1 0 -1.073229 -0.000000 -1.617251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363703 0.000000 3 H 2.080077 1.001721 0.000000 4 H 2.034709 1.003094 1.734918 0.000000 5 N 1.376464 2.290966 2.483409 3.206640 0.000000 6 H 2.061209 3.212838 3.484192 4.058126 1.002394 7 H 2.088031 2.481644 2.251537 3.482061 1.003016 8 N 1.277442 2.293538 3.207063 2.488514 2.365470 9 H 1.930517 3.179544 4.003544 3.490646 2.510110 6 7 8 9 6 H 0.000000 7 H 1.726413 0.000000 8 N 2.622874 3.258310 0.000000 9 H 2.355388 3.505451 1.016020 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.123496 0.000000 2 7 0 1.227502 -0.470581 -0.000000 3 1 0 1.342043 -1.465731 -0.000000 4 1 0 2.034708 0.124915 0.000000 5 7 0 -1.043220 -0.774471 -0.000000 6 1 0 -1.985098 -0.431453 -0.000000 7 1 0 -0.889433 -1.765627 -0.000000 8 7 0 -0.104295 1.396673 0.000000 9 1 0 -1.062129 1.735568 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6418619 10.4459613 5.2715008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.7121268817 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.05D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999870 -0.000000 -0.000000 0.016100 Ang= 1.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.444773064 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0036 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 0.001673765 0.000000000 -0.008755153 2 7 -0.001706541 -0.000000000 0.007310623 3 1 -0.000435382 -0.000000000 0.001320724 4 1 -0.000505209 -0.000000000 0.000699218 5 7 0.003520624 0.000000000 -0.002390350 6 1 0.001272701 0.000000000 -0.000259160 7 1 0.001965179 0.000000000 -0.001265864 8 7 -0.009045863 -0.000000000 0.001659978 9 1 0.003260726 0.000000000 0.001679984 ------------------------------------------------------------------- Cartesian Forces: Max 0.009045863 RMS 0.003113812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009176075 RMS 0.003096159 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.21D-03 DEPred=-1.21D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4853D-01 7.0030D-01 Trust test= 7.63D-01 RLast= 2.33D-01 DXMaxT set to 7.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00899 Eigenvalues --- 0.03120 0.15609 0.16000 0.16000 0.16015 Eigenvalues --- 0.16309 0.24980 0.25526 0.30326 0.34838 Eigenvalues --- 0.37181 0.37230 0.37230 0.37273 0.41868 Eigenvalues --- 0.74771 RFO step: Lambda=-6.86283952D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08752. Iteration 1 RMS(Cart)= 0.02090632 RMS(Int)= 0.00017065 Iteration 2 RMS(Cart)= 0.00019660 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57703 0.00918 0.01157 0.00894 0.02051 2.59754 R2 2.60114 0.00780 0.01198 0.00528 0.01726 2.61840 R3 2.41402 0.00359 -0.00093 0.00490 0.00397 2.41798 R4 1.89298 0.00027 0.00462 -0.00665 -0.00203 1.89095 R5 1.89557 0.00079 0.00434 -0.00507 -0.00073 1.89484 R6 1.89425 0.00032 0.00435 -0.00628 -0.00193 1.89232 R7 1.89543 0.00101 0.00471 -0.00482 -0.00011 1.89532 R8 1.92000 -0.00149 0.00332 -0.00918 -0.00586 1.91414 A1 1.98014 0.00430 0.00410 0.00824 0.01234 1.99248 A2 2.10327 -0.00573 -0.00105 -0.01982 -0.02086 2.08241 A3 2.19977 0.00143 -0.00305 0.01157 0.00852 2.20829 A4 2.13613 0.00151 -0.00244 0.01264 0.01021 2.14634 A5 2.05525 -0.00043 0.00126 -0.00550 -0.00424 2.05101 A6 2.09180 -0.00108 0.00118 -0.00714 -0.00596 2.08584 A7 2.08163 0.00026 -0.00069 0.00128 0.00059 2.08222 A8 2.12757 0.00187 -0.00099 0.01318 0.01219 2.13977 A9 2.07398 -0.00213 0.00168 -0.01446 -0.01278 2.06120 A10 1.99260 -0.00644 0.00254 -0.04410 -0.04156 1.95104 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009176 0.000450 NO RMS Force 0.003096 0.000300 NO Maximum Displacement 0.054114 0.001800 NO RMS Displacement 0.020967 0.001200 NO Predicted change in Energy=-4.456039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003825 -0.000000 -0.016974 2 7 0 0.067389 -0.000000 1.356113 3 1 0 0.931116 -0.000000 1.861354 4 1 0 -0.799535 -0.000000 1.859961 5 7 0 1.240470 0.000000 -0.641950 6 1 0 1.283993 0.000000 -1.642378 7 1 0 2.103854 0.000000 -0.131566 8 7 0 -1.139654 -0.000000 -0.591155 9 1 0 -1.053544 -0.000000 -1.600405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374557 0.000000 3 H 2.094751 1.000646 0.000000 4 H 2.041634 1.002707 1.730652 0.000000 5 N 1.385599 2.316975 2.522347 3.228185 0.000000 6 H 2.069002 3.235904 3.521457 4.075226 1.001374 7 H 2.103153 2.521979 2.312368 3.520774 1.002958 8 N 1.279542 2.291027 3.209811 2.474601 2.380665 9 H 1.904018 3.161881 3.990320 3.469676 2.486189 6 7 8 9 6 H 0.000000 7 H 1.718930 0.000000 8 N 2.641805 3.275906 0.000000 9 H 2.337914 3.482334 1.012917 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.122152 -0.000000 2 7 0 1.218049 -0.514845 0.000000 3 1 0 1.311665 -1.511102 0.000000 4 1 0 2.040643 0.058531 0.000000 5 7 0 -1.088414 -0.735309 -0.000000 6 1 0 -2.013787 -0.352642 -0.000000 7 1 0 -0.989991 -1.733426 0.000000 8 7 0 -0.038079 1.401128 -0.000000 9 1 0 -0.989419 1.748908 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6787979 10.2129497 5.2203400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2196700379 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.07D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999797 0.000000 0.000000 0.020165 Ang= 2.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.445146526 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0038 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 0.003101091 0.000000000 0.001447800 2 7 0.000901208 0.000000000 -0.001720853 3 1 0.001157884 0.000000000 0.000932876 4 1 -0.001075204 -0.000000000 0.000218663 5 7 -0.003399321 -0.000000000 0.002036493 6 1 0.000271275 0.000000000 -0.001478331 7 1 0.000923944 0.000000000 0.000502232 8 7 -0.001690081 -0.000000000 0.000788970 9 1 -0.000190795 0.000000000 -0.002727849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399321 RMS 0.001346123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701851 RMS 0.001024014 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.73D-04 DEPred=-4.46D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.1778D+00 1.8087D-01 Trust test= 8.38D-01 RLast= 6.03D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00890 Eigenvalues --- 0.03120 0.13917 0.16000 0.16000 0.16050 Eigenvalues --- 0.16581 0.24889 0.25486 0.30452 0.36771 Eigenvalues --- 0.37211 0.37229 0.37230 0.41620 0.46600 Eigenvalues --- 0.73893 RFO step: Lambda=-4.50455113D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.12287. Iteration 1 RMS(Cart)= 0.00272310 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59754 -0.00052 -0.00252 0.00209 -0.00043 2.59710 R2 2.61840 -0.00245 -0.00212 -0.00365 -0.00577 2.61263 R3 2.41798 0.00255 -0.00049 0.00346 0.00297 2.42096 R4 1.89095 0.00147 0.00025 0.00291 0.00316 1.89410 R5 1.89484 0.00104 0.00009 0.00210 0.00219 1.89703 R6 1.89232 0.00149 0.00024 0.00292 0.00316 1.89548 R7 1.89532 0.00105 0.00001 0.00232 0.00233 1.89765 R8 1.91414 0.00270 0.00072 0.00504 0.00576 1.91990 A1 1.99248 -0.00058 -0.00152 0.00011 -0.00141 1.99107 A2 2.08241 0.00096 0.00256 -0.00055 0.00202 2.08443 A3 2.20829 -0.00038 -0.00105 0.00044 -0.00061 2.20769 A4 2.14634 0.00050 -0.00125 0.00428 0.00303 2.14937 A5 2.05101 -0.00058 0.00052 -0.00394 -0.00342 2.04759 A6 2.08584 0.00008 0.00073 -0.00034 0.00040 2.08623 A7 2.08222 0.00024 -0.00007 0.00109 0.00102 2.08324 A8 2.13977 -0.00008 -0.00150 0.00177 0.00028 2.14004 A9 2.06120 -0.00015 0.00157 -0.00286 -0.00129 2.05991 A10 1.95104 0.00081 0.00511 -0.00332 0.00179 1.95283 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.008024 0.001800 NO RMS Displacement 0.002723 0.001200 NO Predicted change in Energy=-2.996866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004333 -0.000000 -0.016654 2 7 0 0.069792 -0.000000 1.356114 3 1 0 0.934130 -0.000000 1.863614 4 1 0 -0.799160 -0.000000 1.858777 5 7 0 1.238264 0.000000 -0.640226 6 1 0 1.282902 0.000000 -1.642278 7 1 0 2.102839 0.000000 -0.129434 8 7 0 -1.140190 -0.000000 -0.592263 9 1 0 -1.054996 -0.000000 -1.604651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374328 0.000000 3 H 2.097602 1.002316 0.000000 4 H 2.040305 1.003867 1.733297 0.000000 5 N 1.382543 2.313158 2.522244 3.224300 0.000000 6 H 2.068185 3.234499 3.523198 4.073373 1.003045 7 H 2.101534 2.517962 2.310438 3.517752 1.004191 8 N 1.281116 2.293519 3.214675 2.474651 2.378938 9 H 1.908903 3.167219 3.998186 3.472865 2.487801 6 7 8 9 6 H 0.000000 7 H 1.720754 0.000000 8 N 2.640816 3.275889 0.000000 9 H 2.338200 3.485425 1.015967 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.121641 0.000000 2 7 0 1.216601 -0.517624 0.000000 3 1 0 1.311446 -1.515442 -0.000000 4 1 0 2.039301 0.057627 0.000000 5 7 0 -1.086476 -0.733342 -0.000000 6 1 0 -2.013577 -0.350478 -0.000000 7 1 0 -0.988748 -1.732766 -0.000000 8 7 0 -0.038211 1.402187 0.000000 9 1 0 -0.991815 1.752658 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6559196 10.2444402 5.2230647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2139463377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.09D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000367 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.445177972 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0039 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 0.001007437 0.000000000 0.000782643 2 7 0.000077697 0.000000000 -0.000296986 3 1 -0.000152384 -0.000000000 -0.000044100 4 1 -0.000071624 -0.000000000 -0.000001481 5 7 -0.000404504 -0.000000000 -0.000135640 6 1 0.000176177 0.000000000 0.000042379 7 1 -0.000004328 0.000000000 -0.000054863 8 7 -0.000598646 -0.000000000 -0.000241380 9 1 -0.000029826 -0.000000000 -0.000050570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007437 RMS 0.000297519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692581 RMS 0.000174927 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.14D-05 DEPred=-3.00D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.1778D+00 3.5397D-02 Trust test= 1.05D+00 RLast= 1.18D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00891 Eigenvalues --- 0.03120 0.13085 0.15918 0.16001 0.16171 Eigenvalues --- 0.16382 0.24609 0.25502 0.30842 0.36783 Eigenvalues --- 0.37108 0.37229 0.37240 0.44700 0.46308 Eigenvalues --- 0.68451 RFO step: Lambda=-2.44517944D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05215. Iteration 1 RMS(Cart)= 0.00089410 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-15 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59710 -0.00035 -0.00002 -0.00113 -0.00115 2.59595 R2 2.61263 -0.00014 -0.00030 -0.00044 -0.00074 2.61189 R3 2.42096 0.00069 0.00016 0.00110 0.00125 2.42221 R4 1.89410 -0.00015 0.00016 -0.00056 -0.00039 1.89371 R5 1.89703 0.00006 0.00011 0.00008 0.00019 1.89723 R6 1.89548 -0.00003 0.00016 -0.00021 -0.00005 1.89543 R7 1.89765 -0.00003 0.00012 -0.00018 -0.00006 1.89758 R8 1.91990 0.00005 0.00030 -0.00002 0.00028 1.92018 A1 1.99107 0.00028 -0.00007 0.00132 0.00125 1.99232 A2 2.08443 -0.00020 0.00011 -0.00112 -0.00101 2.08342 A3 2.20769 -0.00008 -0.00003 -0.00020 -0.00024 2.20745 A4 2.14937 0.00007 0.00016 0.00064 0.00080 2.15017 A5 2.04759 -0.00007 -0.00018 -0.00053 -0.00071 2.04688 A6 2.08623 -0.00000 0.00002 -0.00011 -0.00009 2.08614 A7 2.08324 0.00020 0.00005 0.00134 0.00139 2.08463 A8 2.14004 -0.00006 0.00001 -0.00021 -0.00020 2.13985 A9 2.05991 -0.00014 -0.00007 -0.00113 -0.00120 2.05871 A10 1.95283 0.00006 0.00009 -0.00011 -0.00001 1.95281 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-1.299446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005165 -0.000000 -0.016205 2 7 0 0.069932 -0.000000 1.355986 3 1 0 0.933439 -0.000000 1.864490 4 1 0 -0.799705 -0.000000 1.857666 5 7 0 1.238269 0.000000 -0.640544 6 1 0 1.283535 0.000000 -1.642542 7 1 0 2.103108 0.000000 -0.130262 8 7 0 -1.140256 -0.000000 -0.591503 9 1 0 -1.055573 -0.000000 -1.604086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373719 0.000000 3 H 2.097309 1.002107 0.000000 4 H 2.039414 1.003968 1.733157 0.000000 5 N 1.382153 2.313254 2.523513 3.224034 0.000000 6 H 2.068623 3.234811 3.524463 4.073248 1.003020 7 H 2.101041 2.518478 2.312392 3.518264 1.004158 8 N 1.281778 2.292874 3.214360 2.472733 2.379030 9 H 1.909589 3.166826 3.998397 3.471195 2.487996 6 7 8 9 6 H 0.000000 7 H 1.720085 0.000000 8 N 2.641863 3.275996 0.000000 9 H 2.339423 3.485602 1.016117 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.120884 0.000000 2 7 0 1.216372 -0.517507 -0.000000 3 1 0 1.312482 -1.514994 -0.000000 4 1 0 2.038468 0.058784 -0.000000 5 7 0 -1.086820 -0.733030 0.000000 6 1 0 -2.014138 -0.350762 0.000000 7 1 0 -0.989661 -1.732477 0.000000 8 7 0 -0.037556 1.402112 0.000000 9 1 0 -0.991120 1.753124 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6605417 10.2421529 5.2235800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2188506051 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.10D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000077 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.445179311 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0039 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 0.000067885 0.000000000 0.000044717 2 7 -0.000044283 -0.000000000 0.000062813 3 1 0.000045480 0.000000000 0.000022600 4 1 0.000008611 0.000000000 -0.000026056 5 7 -0.000046582 0.000000000 -0.000089316 6 1 0.000015287 0.000000000 0.000019317 7 1 0.000026490 0.000000000 0.000023564 8 7 -0.000072960 0.000000000 -0.000129678 9 1 0.000000072 -0.000000000 0.000072039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129678 RMS 0.000045210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090947 RMS 0.000030699 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.34D-06 DEPred=-1.30D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-03 DXNew= 1.1778D+00 9.9105D-03 Trust test= 1.03D+00 RLast= 3.30D-03 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00890 Eigenvalues --- 0.03120 0.12784 0.15617 0.16005 0.16179 Eigenvalues --- 0.16517 0.24868 0.25268 0.31394 0.36668 Eigenvalues --- 0.37177 0.37231 0.38368 0.45389 0.46912 Eigenvalues --- 0.64310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.15968942D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06226 -0.06226 Iteration 1 RMS(Cart)= 0.00011435 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59595 0.00006 -0.00007 0.00019 0.00012 2.59607 R2 2.61189 0.00002 -0.00005 0.00002 -0.00003 2.61186 R3 2.42221 0.00009 0.00008 0.00009 0.00017 2.42238 R4 1.89371 0.00005 -0.00002 0.00015 0.00012 1.89383 R5 1.89723 -0.00002 0.00001 -0.00007 -0.00006 1.89716 R6 1.89543 -0.00002 -0.00000 -0.00006 -0.00006 1.89537 R7 1.89758 0.00003 -0.00000 0.00009 0.00009 1.89767 R8 1.92018 -0.00007 0.00002 -0.00020 -0.00018 1.92000 A1 1.99232 0.00003 0.00008 0.00003 0.00011 1.99243 A2 2.08342 0.00002 -0.00006 0.00011 0.00005 2.08346 A3 2.20745 -0.00004 -0.00001 -0.00015 -0.00016 2.20729 A4 2.15017 0.00001 0.00005 0.00004 0.00009 2.15025 A5 2.04688 -0.00002 -0.00004 -0.00014 -0.00018 2.04670 A6 2.08614 0.00001 -0.00001 0.00010 0.00010 2.08624 A7 2.08463 0.00002 0.00009 0.00011 0.00019 2.08482 A8 2.13985 -0.00002 -0.00001 -0.00011 -0.00012 2.13973 A9 2.05871 -0.00001 -0.00007 0.00000 -0.00007 2.05864 A10 1.95281 -0.00001 -0.00000 -0.00009 -0.00009 1.95272 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-3.579846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3737 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3822 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2818 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0021 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.004 -DE/DX = 0.0 ! ! R6 R(5,6) 1.003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0042 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0161 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 114.1514 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3709 -DE/DX = 0.0 ! ! A3 A(5,1,8) 126.4777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1954 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.2776 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.5269 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.4404 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.6042 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.9554 -DE/DX = 0.0 ! ! A10 A(1,8,9) 111.888 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005165 -0.000000 -0.016205 2 7 0 0.069932 -0.000000 1.355986 3 1 0 0.933439 -0.000000 1.864490 4 1 0 -0.799705 -0.000000 1.857666 5 7 0 1.238269 0.000000 -0.640544 6 1 0 1.283535 0.000000 -1.642542 7 1 0 2.103108 0.000000 -0.130262 8 7 0 -1.140256 -0.000000 -0.591503 9 1 0 -1.055573 -0.000000 -1.604086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373719 0.000000 3 H 2.097309 1.002107 0.000000 4 H 2.039414 1.003968 1.733157 0.000000 5 N 1.382153 2.313254 2.523513 3.224034 0.000000 6 H 2.068623 3.234811 3.524463 4.073248 1.003020 7 H 2.101041 2.518478 2.312392 3.518264 1.004158 8 N 1.281778 2.292874 3.214360 2.472733 2.379030 9 H 1.909589 3.166826 3.998397 3.471195 2.487996 6 7 8 9 6 H 0.000000 7 H 1.720085 0.000000 8 N 2.641863 3.275996 0.000000 9 H 2.339423 3.485602 1.016117 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.120884 0.000000 2 7 0 1.216372 -0.517507 -0.000000 3 1 0 1.312482 -1.514994 -0.000000 4 1 0 2.038468 0.058784 -0.000000 5 7 0 -1.086820 -0.733030 0.000000 6 1 0 -2.014138 -0.350762 0.000000 7 1 0 -0.989661 -1.732477 0.000000 8 7 0 -0.037556 1.402112 0.000000 9 1 0 -0.991120 1.753124 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6605417 10.2421529 5.2235800 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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 -- -14.33195 -14.32290 -14.25239 -10.27013 -0.97745 Alpha occ. eigenvalues -- -0.87814 -0.83877 -0.61997 -0.56079 -0.54521 Alpha occ. eigenvalues -- -0.47863 -0.44861 -0.40542 -0.27304 -0.26371 Alpha occ. eigenvalues -- -0.22634 Alpha virt. eigenvalues -- -0.01204 0.01843 0.03472 0.04705 0.07240 Alpha virt. eigenvalues -- 0.07965 0.08199 0.10696 0.12052 0.13178 Alpha virt. eigenvalues -- 0.13453 0.14636 0.17310 0.18075 0.19317 Alpha virt. eigenvalues -- 0.21528 0.22169 0.23458 0.23966 0.25525 Alpha virt. eigenvalues -- 0.28531 0.29791 0.31219 0.39375 0.46399 Alpha virt. eigenvalues -- 0.49586 0.53178 0.56193 0.56330 0.61079 Alpha virt. eigenvalues -- 0.65219 0.65545 0.67515 0.68121 0.68260 Alpha virt. eigenvalues -- 0.69799 0.75118 0.76675 0.77895 0.78565 Alpha virt. eigenvalues -- 0.79581 0.87886 0.89146 0.90151 0.95338 Alpha virt. eigenvalues -- 0.96905 1.00818 1.03003 1.07318 1.10743 Alpha virt. eigenvalues -- 1.15337 1.20209 1.22247 1.34118 1.39929 Alpha virt. eigenvalues -- 1.40843 1.45392 1.51492 1.51986 1.56985 Alpha virt. eigenvalues -- 1.60805 1.64087 1.71641 1.78069 1.78389 Alpha virt. eigenvalues -- 1.79880 1.82153 1.92069 1.93856 1.95552 Alpha virt. eigenvalues -- 2.07566 2.07819 2.08717 2.12504 2.18199 Alpha virt. eigenvalues -- 2.22561 2.58878 2.59585 2.65847 2.68552 Alpha virt. eigenvalues -- 2.70548 2.74916 2.78144 2.79127 2.80344 Alpha virt. eigenvalues -- 2.97982 3.30172 3.31368 3.42602 3.47340 Alpha virt. eigenvalues -- 3.51306 3.52870 3.55410 3.69136 3.83427 Alpha virt. eigenvalues -- 3.87025 3.95715 4.37617 4.69069 4.72254 Alpha virt. eigenvalues -- 4.80570 4.83478 4.87436 4.91170 4.94789 Alpha virt. eigenvalues -- 4.98520 4.99654 5.04444 5.06176 5.07794 Alpha virt. eigenvalues -- 5.11561 5.17153 5.20892 5.31862 5.45541 Alpha virt. eigenvalues -- 5.47477 5.59982 5.70803 23.96327 35.57914 Alpha virt. eigenvalues -- 35.67953 35.78421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.361019 0.402967 -0.022474 -0.020528 0.322984 -0.017930 2 N 0.402967 6.609923 0.358143 0.367789 -0.129418 0.012604 3 H -0.022474 0.358143 0.460231 -0.018083 0.001202 -0.000535 4 H -0.020528 0.367789 -0.018083 0.405668 0.013045 -0.000324 5 N 0.322984 -0.129418 0.001202 0.013045 6.644173 0.369434 6 H -0.017930 0.012604 -0.000535 -0.000324 0.369434 0.431780 7 H -0.007335 0.004847 0.001098 -0.000870 0.335953 -0.019591 8 N 0.563484 -0.197586 0.012092 0.012865 -0.050352 -0.004783 9 H 0.016735 0.024448 -0.001230 -0.001005 -0.038714 0.008349 7 8 9 1 C -0.007335 0.563484 0.016735 2 N 0.004847 -0.197586 0.024448 3 H 0.001098 0.012092 -0.001230 4 H -0.000870 0.012865 -0.001005 5 N 0.335953 -0.050352 -0.038714 6 H -0.019591 -0.004783 0.008349 7 H 0.472782 0.003791 0.002447 8 N 0.003791 6.957460 0.229519 9 H 0.002447 0.229519 0.590888 Mulliken charges: 1 1 C 0.401078 2 N -0.453717 3 H 0.209557 4 H 0.241443 5 N -0.468307 6 H 0.220994 7 H 0.206880 8 N -0.526491 9 H 0.168563 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.401078 2 N -0.002717 5 N -0.040433 8 N -0.357928 Electronic spatial extent (au): = 261.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1300 Y= -3.7118 Z= 0.0000 Tot= 3.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5509 YY= -24.7380 ZZ= -28.7887 XY= -2.5816 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1416 YY= -1.0454 ZZ= -5.0962 XY= -2.5816 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0718 YYY= -21.3414 ZZZ= -0.0000 XYY= -4.9790 XXY= -1.2795 XXZ= -0.0000 XZZ= -0.4295 YZZ= -0.8338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.9015 YYYY= -149.4820 ZZZZ= -33.1054 XXXY= -0.4825 XXXZ= -0.0000 YYYX= -11.8573 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.0348 XXZZ= -36.4491 YYZZ= -36.0094 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.6117 N-N= 1.242188506051D+02 E-N=-7.282530098162D+02 KE= 2.046453714430D+02 Symmetry A' KE= 1.953373902826D+02 Symmetry A" KE= 9.307981160384D+00 B after Tr= 0.009463 0.000000 -0.000463 Rot= 0.999992 0.000000 0.003986 0.000000 Ang= 0.46 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 N,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 Variables: B1=1.37371863 B2=1.00210735 B3=1.00396843 B4=1.38215294 B5=1.00301953 B6=1.00415843 B7=1.28177843 B8=1.01611738 A1=123.19544685 A2=117.27760818 A3=114.15141586 A4=119.44036963 A5=122.6042219 A6=119.37090482 A7=111.88797144 D1=180. D2=0. D3=180. D4=0. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H5N3\ESSELMAN\08-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH5N3 Cs guanidine\\0,1\C,0.0 051645949,0.,-0.0162048905\N,0.0699323493,0.,1.3559860595\H,0.93343870 78,0.,1.8644896567\H,-0.7997051809,0.,1.857666402\N,1.2382691628,0.,-0 .6405444351\H,1.2835345122,0.,-1.6425420516\H,2.1031075869,0.,-0.13026 15212\N,-1.1402556891,0.,-0.5915033603\H,-1.0555726641,0.,-1.604085859 4\\Version=ES64L-G16RevC.01\State=1-A'\HF=-205.4451793\RMSD=7.237e-09\ RMSF=4.521e-05\Dipole=1.5114312,0.,0.21397\Quadrupole=-1.2935149,-3.78 89087,5.0824236,0.,-0.8117261,0.\PG=CS [SG(C1H5N3)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 4 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:33:26 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385493/Gau-114098.chk" ------------------ CH5N3 Cs guanidine ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0051645949,0.,-0.0162048905 N,0,0.0699323493,0.,1.3559860595 H,0,0.9334387078,0.,1.8644896567 H,0,-0.7997051809,0.,1.857666402 N,0,1.2382691628,0.,-0.6405444351 H,0,1.2835345122,0.,-1.6425420516 H,0,2.1031075869,0.,-0.1302615212 N,0,-1.1402556891,0.,-0.5915033603 H,0,-1.0555726641,0.,-1.6040858594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3737 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3822 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2818 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0021 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.004 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.003 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0042 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0161 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 114.1514 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.3709 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 126.4777 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1954 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 117.2776 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.5269 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.4404 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.6042 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.9554 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 111.888 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(5,1,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005165 -0.000000 -0.016205 2 7 0 0.069932 -0.000000 1.355986 3 1 0 0.933439 -0.000000 1.864490 4 1 0 -0.799705 -0.000000 1.857666 5 7 0 1.238269 0.000000 -0.640544 6 1 0 1.283535 0.000000 -1.642542 7 1 0 2.103108 0.000000 -0.130262 8 7 0 -1.140256 -0.000000 -0.591503 9 1 0 -1.055573 -0.000000 -1.604086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.373719 0.000000 3 H 2.097309 1.002107 0.000000 4 H 2.039414 1.003968 1.733157 0.000000 5 N 1.382153 2.313254 2.523513 3.224034 0.000000 6 H 2.068623 3.234811 3.524463 4.073248 1.003020 7 H 2.101041 2.518478 2.312392 3.518264 1.004158 8 N 1.281778 2.292874 3.214360 2.472733 2.379030 9 H 1.909589 3.166826 3.998397 3.471195 2.487996 6 7 8 9 6 H 0.000000 7 H 1.720085 0.000000 8 N 2.641863 3.275996 0.000000 9 H 2.339423 3.485602 1.016117 0.000000 Stoichiometry CH5N3 Framework group CS[SG(CH5N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.120884 0.000000 2 7 0 1.216372 -0.517507 0.000000 3 1 0 1.312482 -1.514994 0.000000 4 1 0 2.038468 0.058784 0.000000 5 7 0 -1.086820 -0.733030 0.000000 6 1 0 -2.014138 -0.350762 0.000000 7 1 0 -0.989661 -1.732477 0.000000 8 7 0 -0.037556 1.402112 0.000000 9 1 0 -0.991120 1.753124 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6605417 10.2421529 5.2235800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2188506051 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 5.10D-04 NBF= 101 37 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 101 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385493/Gau-114098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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=70142947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.445179311 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 138 NOA= 16 NOB= 16 NVA= 122 NVB= 122 **** Warning!!: The largest alpha MO coefficient is 0.13356910D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=70147069. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.51D-15 3.33D-09 XBig12= 4.22D+01 4.21D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.51D-15 3.33D-09 XBig12= 8.56D+00 8.67D-01. 27 vectors produced by pass 2 Test12= 6.51D-15 3.33D-09 XBig12= 6.13D-02 3.71D-02. 27 vectors produced by pass 3 Test12= 6.51D-15 3.33D-09 XBig12= 1.87D-04 2.54D-03. 27 vectors produced by pass 4 Test12= 6.51D-15 3.33D-09 XBig12= 2.30D-07 7.06D-05. 22 vectors produced by pass 5 Test12= 6.51D-15 3.33D-09 XBig12= 1.17D-10 2.18D-06. 7 vectors produced by pass 6 Test12= 6.51D-15 3.33D-09 XBig12= 1.56D-13 8.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 39.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (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 -- -14.33195 -14.32290 -14.25239 -10.27013 -0.97745 Alpha occ. eigenvalues -- -0.87814 -0.83877 -0.61997 -0.56079 -0.54521 Alpha occ. eigenvalues -- -0.47863 -0.44861 -0.40543 -0.27304 -0.26371 Alpha occ. eigenvalues -- -0.22634 Alpha virt. eigenvalues -- -0.01204 0.01843 0.03472 0.04705 0.07240 Alpha virt. eigenvalues -- 0.07965 0.08199 0.10696 0.12052 0.13178 Alpha virt. eigenvalues -- 0.13453 0.14636 0.17310 0.18075 0.19317 Alpha virt. eigenvalues -- 0.21528 0.22169 0.23458 0.23966 0.25525 Alpha virt. eigenvalues -- 0.28531 0.29791 0.31219 0.39375 0.46399 Alpha virt. eigenvalues -- 0.49586 0.53178 0.56193 0.56330 0.61079 Alpha virt. eigenvalues -- 0.65219 0.65545 0.67515 0.68121 0.68260 Alpha virt. eigenvalues -- 0.69799 0.75118 0.76675 0.77895 0.78565 Alpha virt. eigenvalues -- 0.79581 0.87886 0.89146 0.90151 0.95338 Alpha virt. eigenvalues -- 0.96905 1.00818 1.03003 1.07318 1.10743 Alpha virt. eigenvalues -- 1.15337 1.20209 1.22247 1.34118 1.39929 Alpha virt. eigenvalues -- 1.40843 1.45392 1.51492 1.51986 1.56985 Alpha virt. eigenvalues -- 1.60805 1.64087 1.71641 1.78069 1.78389 Alpha virt. eigenvalues -- 1.79880 1.82153 1.92069 1.93856 1.95552 Alpha virt. eigenvalues -- 2.07566 2.07819 2.08717 2.12504 2.18199 Alpha virt. eigenvalues -- 2.22561 2.58878 2.59585 2.65847 2.68552 Alpha virt. eigenvalues -- 2.70548 2.74916 2.78144 2.79127 2.80344 Alpha virt. eigenvalues -- 2.97982 3.30172 3.31368 3.42602 3.47340 Alpha virt. eigenvalues -- 3.51306 3.52870 3.55410 3.69136 3.83427 Alpha virt. eigenvalues -- 3.87025 3.95715 4.37617 4.69069 4.72254 Alpha virt. eigenvalues -- 4.80570 4.83478 4.87436 4.91170 4.94789 Alpha virt. eigenvalues -- 4.98520 4.99654 5.04444 5.06176 5.07794 Alpha virt. eigenvalues -- 5.11561 5.17153 5.20892 5.31862 5.45541 Alpha virt. eigenvalues -- 5.47477 5.59982 5.70802 23.96327 35.57914 Alpha virt. eigenvalues -- 35.67953 35.78421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.361020 0.402967 -0.022474 -0.020528 0.322984 -0.017930 2 N 0.402967 6.609925 0.358143 0.367789 -0.129418 0.012604 3 H -0.022474 0.358143 0.460231 -0.018083 0.001202 -0.000535 4 H -0.020528 0.367789 -0.018083 0.405668 0.013045 -0.000324 5 N 0.322984 -0.129418 0.001202 0.013045 6.644172 0.369434 6 H -0.017930 0.012604 -0.000535 -0.000324 0.369434 0.431780 7 H -0.007335 0.004847 0.001098 -0.000870 0.335953 -0.019591 8 N 0.563484 -0.197586 0.012092 0.012865 -0.050352 -0.004783 9 H 0.016735 0.024448 -0.001230 -0.001005 -0.038714 0.008349 7 8 9 1 C -0.007335 0.563484 0.016735 2 N 0.004847 -0.197586 0.024448 3 H 0.001098 0.012092 -0.001230 4 H -0.000870 0.012865 -0.001005 5 N 0.335953 -0.050352 -0.038714 6 H -0.019591 -0.004783 0.008349 7 H 0.472782 0.003791 0.002447 8 N 0.003791 6.957460 0.229519 9 H 0.002447 0.229519 0.590888 Mulliken charges: 1 1 C 0.401077 2 N -0.453718 3 H 0.209557 4 H 0.241444 5 N -0.468307 6 H 0.220994 7 H 0.206880 8 N -0.526490 9 H 0.168563 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.401077 2 N -0.002717 5 N -0.040433 8 N -0.357927 APT charges: 1 1 C 1.281231 2 N -0.728473 3 H 0.211132 4 H 0.224252 5 N -0.715666 6 H 0.206122 7 H 0.196191 8 N -0.814607 9 H 0.139817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.281231 2 N -0.293089 5 N -0.313353 8 N -0.674790 Electronic spatial extent (au): = 261.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1300 Y= -3.7118 Z= 0.0000 Tot= 3.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5509 YY= -24.7379 ZZ= -28.7887 XY= -2.5816 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1416 YY= -1.0454 ZZ= -5.0962 XY= -2.5816 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0718 YYY= -21.3414 ZZZ= 0.0000 XYY= -4.9790 XXY= -1.2795 XXZ= 0.0000 XZZ= -0.4295 YZZ= -0.8338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.9015 YYYY= -149.4819 ZZZZ= -33.1054 XXXY= -0.4825 XXXZ= 0.0000 YYYX= -11.8573 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -44.0348 XXZZ= -36.4491 YYZZ= -36.0094 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.6117 N-N= 1.242188506051D+02 E-N=-7.282530191876D+02 KE= 2.046453747354D+02 Symmetry A' KE= 1.953373924722D+02 Symmetry A" KE= 9.307982263251D+00 Exact polarizability: 41.693 -0.466 47.763 -0.000 0.000 29.402 Approx polarizability: 54.086 -1.349 69.139 -0.000 0.000 39.185 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 --- -501.8523 -428.4273 -7.1971 -4.5606 -0.0004 -0.0004 Low frequencies --- 0.0004 3.9658 163.3924 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.9932415 8.4340177 90.7959373 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 -- -501.8523 -428.4272 163.3922 Red. masses -- 1.2071 1.2398 1.0514 Frc consts -- 0.1791 0.1341 0.0165 IR Inten -- 0.3671 403.6705 25.6613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 2 7 -0.00 -0.00 -0.09 0.00 -0.00 -0.08 -0.00 -0.00 0.05 3 1 -0.00 -0.00 0.68 0.00 0.00 0.56 -0.00 -0.00 0.22 4 1 0.00 -0.00 0.32 -0.00 0.00 0.30 0.00 -0.00 -0.54 5 7 0.00 -0.00 0.08 -0.00 0.00 -0.10 0.00 0.00 -0.03 6 1 0.00 -0.00 -0.31 0.00 0.00 0.52 0.00 -0.00 0.59 7 1 0.00 -0.00 -0.57 -0.00 0.00 0.55 0.00 0.00 -0.49 8 7 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 9 1 0.00 0.00 -0.08 -0.00 -0.00 -0.04 -0.00 0.00 -0.27 4 5 6 A" A' A' Frequencies -- 484.9931 488.5833 537.3860 Red. masses -- 1.0538 2.2661 2.6938 Frc consts -- 0.1460 0.3187 0.4583 IR Inten -- 17.5305 1.4218 17.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 0.13 0.00 -0.14 -0.02 -0.00 2 7 -0.00 -0.00 0.01 -0.14 -0.10 -0.00 -0.09 0.13 0.00 3 1 -0.00 -0.00 -0.38 -0.49 -0.14 0.00 0.19 0.16 -0.00 4 1 0.00 -0.00 0.68 0.08 -0.43 -0.00 -0.26 0.39 0.00 5 7 0.00 -0.00 0.02 0.16 -0.08 -0.00 -0.07 -0.15 0.00 6 1 0.00 -0.00 0.52 0.02 -0.42 -0.00 -0.16 -0.39 0.00 7 1 0.00 -0.00 -0.35 0.50 -0.05 0.00 0.19 -0.13 -0.00 8 7 -0.00 0.00 -0.04 -0.01 0.14 0.00 0.25 0.00 -0.00 9 1 -0.00 0.00 0.06 -0.01 0.14 -0.00 0.41 0.44 0.00 7 8 9 A" A" A' Frequencies -- 714.5600 731.6209 954.0030 Red. masses -- 2.9051 1.4467 3.5834 Frc consts -- 0.8740 0.4562 1.9215 IR Inten -- 10.4637 62.6163 24.0906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.39 0.00 -0.00 0.13 0.02 0.10 0.00 2 7 0.00 0.00 -0.10 -0.00 0.00 0.00 0.25 -0.04 0.00 3 1 0.00 0.00 -0.41 -0.00 0.00 0.15 -0.10 -0.09 -0.00 4 1 0.00 -0.00 0.12 -0.00 0.00 -0.14 0.53 -0.43 0.00 5 7 -0.00 -0.00 -0.06 0.00 0.00 -0.05 -0.25 -0.17 -0.00 6 1 -0.00 -0.00 -0.12 0.00 0.00 0.06 -0.29 -0.25 0.00 7 1 -0.00 -0.00 -0.15 0.00 0.00 -0.21 -0.27 -0.18 -0.00 8 7 0.00 0.00 -0.07 0.00 -0.00 -0.13 -0.02 0.18 -0.00 9 1 0.00 0.00 -0.78 -0.00 -0.00 0.94 0.01 0.26 0.00 10 11 12 A' A' A' Frequencies -- 1011.3854 1124.1840 1145.4890 Red. masses -- 1.4161 1.4087 1.6334 Frc consts -- 0.8534 1.0490 1.2628 IR Inten -- 8.4670 31.0011 96.5002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.05 -0.00 0.00 -0.08 -0.01 0.00 2 7 0.06 -0.11 0.00 0.01 -0.11 0.00 0.07 0.05 0.00 3 1 0.52 -0.07 -0.00 0.41 -0.07 -0.00 -0.31 0.01 0.00 4 1 -0.16 0.22 0.00 -0.20 0.21 0.00 0.30 -0.28 0.00 5 7 -0.04 0.10 0.00 0.08 -0.04 0.00 0.02 0.08 -0.00 6 1 -0.26 -0.44 0.00 0.23 0.34 -0.00 -0.05 -0.10 -0.00 7 1 0.56 0.16 -0.00 -0.28 -0.07 0.00 0.29 0.11 0.00 8 7 -0.02 0.02 -0.00 -0.07 0.07 -0.00 -0.06 -0.16 -0.00 9 1 -0.06 -0.08 0.00 0.16 0.66 0.00 0.29 0.70 0.00 13 14 15 A' A' A' Frequencies -- 1455.1147 1619.2930 1638.5602 Red. masses -- 2.6564 1.3739 1.2944 Frc consts -- 3.3139 2.1226 2.0477 IR Inten -- 151.9542 161.1402 90.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.05 -0.00 0.06 0.10 0.00 0.06 -0.09 -0.00 2 7 -0.08 -0.02 -0.00 -0.10 0.03 0.00 -0.01 0.01 -0.00 3 1 -0.16 -0.01 -0.00 0.75 0.11 0.00 -0.13 0.00 -0.00 4 1 -0.38 0.42 -0.00 0.28 -0.53 0.00 -0.04 0.05 -0.00 5 7 -0.08 -0.01 0.00 -0.03 -0.03 0.00 -0.09 -0.04 0.00 6 1 -0.25 -0.40 0.00 0.04 0.15 0.00 0.18 0.59 -0.00 7 1 -0.09 -0.02 -0.00 0.10 -0.02 -0.00 0.75 0.05 0.00 8 7 -0.08 -0.06 0.00 -0.01 -0.06 -0.00 -0.01 0.05 0.00 9 1 0.18 0.50 -0.00 0.04 0.02 0.00 -0.01 0.09 -0.00 16 17 18 A' A' A' Frequencies -- 1698.7395 3518.1694 3622.7361 Red. masses -- 3.3898 1.0751 1.0455 Frc consts -- 5.7633 7.8400 8.0845 IR Inten -- 451.8852 7.7491 40.3138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.38 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 7 0.08 -0.08 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 -0.27 -0.11 -0.00 -0.00 -0.01 0.00 0.02 -0.19 -0.00 4 1 -0.30 0.47 -0.00 0.01 0.00 0.00 0.16 0.11 0.00 5 7 -0.03 -0.09 -0.00 0.00 -0.00 -0.00 -0.04 -0.04 -0.00 6 1 0.20 0.50 0.00 -0.00 0.01 -0.00 0.56 -0.24 0.00 7 1 0.19 -0.06 0.00 0.00 0.00 0.00 -0.08 0.74 -0.00 8 7 0.03 -0.19 0.00 -0.06 0.03 -0.00 0.00 0.00 -0.00 9 1 0.02 -0.28 -0.00 0.92 -0.37 0.00 -0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 3635.9562 3748.7618 3765.0129 Red. masses -- 1.0453 1.1046 1.1059 Frc consts -- 8.1421 9.1462 9.2366 IR Inten -- 32.3407 38.4871 51.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 7 0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 0.00 3 1 -0.05 0.63 -0.00 -0.00 0.04 -0.00 -0.07 0.74 -0.00 4 1 -0.59 -0.41 0.00 0.04 0.03 -0.00 0.54 0.37 0.00 5 7 -0.01 -0.01 -0.00 -0.06 0.07 0.00 0.00 -0.00 -0.00 6 1 0.17 -0.07 0.00 0.72 -0.29 -0.00 -0.04 0.01 0.00 7 1 -0.02 0.21 0.00 0.06 -0.62 -0.00 -0.00 0.05 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 59.04835 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 169.291698 176.207212 345.498909 X 0.978564 -0.205945 0.000000 Y 0.205945 0.978564 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51163 0.49155 0.25069 Rotational constants (GHZ): 10.66054 10.24215 5.22358 2 imaginary frequencies ignored. Zero-point vibrational energy 191749.1 (Joules/Mol) 45.82913 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 235.08 697.80 702.96 773.18 1028.09 (Kelvin) 1052.64 1372.60 1455.16 1617.45 1648.10 2093.59 2329.80 2357.52 2444.11 5061.86 5212.31 5231.33 5393.63 5417.01 Zero-point correction= 0.073033 (Hartree/Particle) Thermal correction to Energy= 0.077496 Thermal correction to Enthalpy= 0.078441 Thermal correction to Gibbs Free Energy= 0.046434 Sum of electronic and zero-point Energies= -205.372146 Sum of electronic and thermal Energies= -205.367683 Sum of electronic and thermal Enthalpies= -205.366739 Sum of electronic and thermal Free Energies= -205.398745 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.630 14.664 67.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.148 Rotational 0.889 2.981 23.848 Vibrational 46.852 8.703 5.368 Vibration 1 0.623 1.887 2.510 Vibration 2 0.841 1.283 0.697 Vibration 3 0.844 1.275 0.687 Vibration 4 0.892 1.167 0.571 Q Log10(Q) Ln(Q) Total Bot 0.438457D-21 -21.358073 -49.178781 Total V=0 0.171756D+13 12.234912 28.171926 Vib (Bot) 0.676492D-33 -33.169737 -76.376143 Vib (Bot) 1 0.123600D+01 0.092018 0.211878 Vib (Bot) 2 0.343363D+00 -0.464247 -1.068968 Vib (Bot) 3 0.339779D+00 -0.468803 -1.079459 Vib (Bot) 4 0.295553D+00 -0.529365 -1.218907 Vib (V=0) 0.265001D+01 0.423248 0.974564 Vib (V=0) 1 0.183330D+01 0.263234 0.606118 Vib (V=0) 2 0.110655D+01 0.043969 0.101243 Vib (V=0) 3 0.110452D+01 0.043175 0.099415 Vib (V=0) 4 0.108082D+01 0.033753 0.077720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178347D+08 7.251266 16.696656 Rotational 0.363411D+05 4.560399 10.500706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067801 0.000000000 0.000044370 2 7 -0.000044250 -0.000000000 0.000062937 3 1 0.000045596 0.000000000 0.000022680 4 1 0.000008483 0.000000000 -0.000025992 5 7 -0.000046534 0.000000000 -0.000089340 6 1 0.000015279 0.000000000 0.000019339 7 1 0.000026515 0.000000000 0.000023585 8 7 -0.000072971 -0.000000000 -0.000129665 9 1 0.000000082 -0.000000000 0.000072086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129665 RMS 0.000045205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090921 RMS 0.000030722 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01016 -0.00690 0.00131 0.01184 0.02626 Eigenvalues --- 0.04682 0.10506 0.10962 0.11329 0.12500 Eigenvalues --- 0.16176 0.24009 0.26055 0.41292 0.44597 Eigenvalues --- 0.45989 0.48162 0.48660 0.48923 0.49357 Eigenvalues --- 0.69377 Eigenvalue 1 is -1.02D-02 should be greater than 0.000000 Eigenvector: D3 D1 D6 D8 D2 1 -0.47561 -0.47253 -0.39385 -0.39050 0.24482 D4 D7 D5 D10 D9 1 0.24173 0.23658 0.23323 -0.08589 -0.08239 Eigenvalue 2 is -6.90D-03 should be greater than 0.000000 Eigenvector: D1 D6 D7 D3 D8 1 -0.43348 0.43036 -0.40499 -0.36708 0.35840 D5 D4 D2 D9 D10 1 -0.33303 0.23522 0.16882 -0.07011 0.00524 Angle between quadratic step and forces= 36.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010532 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59595 0.00006 0.00000 0.00010 0.00010 2.59605 R2 2.61189 0.00002 0.00000 0.00001 0.00001 2.61190 R3 2.42221 0.00009 0.00000 0.00015 0.00015 2.42236 R4 1.89371 0.00005 0.00000 0.00010 0.00010 1.89381 R5 1.89723 -0.00002 0.00000 -0.00004 -0.00004 1.89719 R6 1.89543 -0.00002 0.00000 -0.00004 -0.00004 1.89539 R7 1.89758 0.00003 0.00000 0.00008 0.00008 1.89767 R8 1.92018 -0.00007 0.00000 -0.00016 -0.00016 1.92002 A1 1.99232 0.00003 0.00000 0.00011 0.00011 1.99243 A2 2.08342 0.00002 0.00000 0.00002 0.00002 2.08344 A3 2.20745 -0.00004 0.00000 -0.00014 -0.00014 2.20731 A4 2.15017 0.00001 0.00000 0.00004 0.00004 2.15021 A5 2.04688 -0.00002 0.00000 -0.00020 -0.00020 2.04668 A6 2.08614 0.00001 0.00000 0.00015 0.00015 2.08629 A7 2.08463 0.00002 0.00000 0.00020 0.00020 2.08483 A8 2.13985 -0.00002 0.00000 -0.00015 -0.00015 2.13970 A9 2.05871 -0.00001 0.00000 -0.00005 -0.00005 2.05866 A10 1.95281 -0.00001 0.00000 -0.00011 -0.00011 1.95271 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.272740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3737 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3822 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2818 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0021 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.004 -DE/DX = 0.0 ! ! R6 R(5,6) 1.003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0042 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0161 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 114.1514 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3709 -DE/DX = 0.0 ! ! A3 A(5,1,8) 126.4777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1954 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.2776 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.5269 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.4404 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.6042 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.9554 -DE/DX = 0.0 ! ! A10 A(1,8,9) 111.888 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.152650D+01 0.387998D+01 0.129422D+02 x 0.151143D+01 0.384167D+01 0.128144D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.213968D+00 0.543853D+00 0.181410D+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 0.396192D+02 0.587095D+01 0.653232D+01 aniso 0.162222D+02 0.240388D+01 0.267468D+01 xx 0.463224D+02 0.686427D+01 0.763753D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294021D+02 0.435695D+01 0.484776D+01 zx 0.262411D+01 0.388853D+00 0.432658D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.431330D+02 0.639165D+01 0.711167D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03168849 -0.00000000 0.00537094 7 -2.51862095 -0.00000000 0.49002382 1 -3.24133996 -0.00000000 2.24039775 1 -3.68765077 -0.00000000 -1.00424301 7 1.52649791 0.00000000 2.14721987 1 3.41329547 0.00000000 1.96650396 1 0.80080252 0.00000000 3.90055750 7 0.80471161 0.00000000 -2.29017637 1 2.72175523 0.00000000 -2.39994279 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.152650D+01 0.387998D+01 0.129422D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.152650D+01 0.387998D+01 0.129422D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.396192D+02 0.587095D+01 0.653232D+01 aniso 0.162222D+02 0.240388D+01 0.267468D+01 xx 0.424673D+02 0.629300D+01 0.700191D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294021D+02 0.435695D+01 0.484776D+01 zx -0.207835D+01 -0.307980D+00 -0.342674D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.469881D+02 0.696292D+01 0.774729D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H5N3\ESSELMAN\08-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH5N3 Cs guanidine\\0,1\C,0.0051645949,0.,-0.0162048905\N ,0.0699323493,0.,1.3559860595\H,0.9334387078,0.,1.8644896567\H,-0.7997 051809,0.,1.857666402\N,1.2382691628,0.,-0.6405444351\H,1.2835345122,0 .,-1.6425420516\H,2.1031075869,0.,-0.1302615212\N,-1.1402556891,0.,-0. 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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 3 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:33:40 2026.