Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395318/Gau-3506131.inp" -scrdir="/scratch/webmo-1704971/395318/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3506132. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 24-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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; ---------------- C2H2N2 HCN dimer ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 1.06154 -0.03184 -0.16571 N -1.13278 0.03412 0.1768 N 3.22439 -0.09654 -0.50337 C 4.35509 -0.13044 -0.67988 H 5.40996 -0.16177 -0.84461 Add virtual bond connecting atoms N4 and H2 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0749 estimate D2E/DX2 ! ! R2 R(1,3) 1.147 estimate D2E/DX2 ! ! R3 R(2,4) 2.19 estimate D2E/DX2 ! ! R4 R(4,5) 1.1449 estimate D2E/DX2 ! ! R5 R(5,6) 1.0681 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0014 estimate D2E/DX2 ! ! A2 L(1,2,4,-2,-1) 179.9992 estimate D2E/DX2 ! ! A3 L(2,4,5,-2,-1) 180.0007 estimate D2E/DX2 ! ! A4 L(4,5,6,-2,-1) 179.9971 estimate D2E/DX2 ! ! A5 L(2,1,3,-3,-2) 180.0072 estimate D2E/DX2 ! ! A6 L(1,2,4,-3,-2) 179.9953 estimate D2E/DX2 ! ! A7 L(2,4,5,-3,-2) 180.0039 estimate D2E/DX2 ! ! A8 L(4,5,6,-3,-2) 179.984 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= 23 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 1 0 1.061543 -0.031841 -0.165711 3 7 0 -1.132780 0.034120 0.176804 4 7 0 3.224393 -0.096540 -0.503373 5 6 0 4.355090 -0.130440 -0.679882 6 1 0 5.409957 -0.161772 -0.844609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074871 0.000000 3 N 1.147002 2.221873 0.000000 4 N 3.264876 2.190005 4.411878 0.000000 5 C 4.409769 3.334898 5.556771 1.144893 0.000000 6 H 5.477880 4.403009 6.624882 2.213004 1.068111 6 6 H 0.000000 Stoichiometry C2H2N2 Framework group C*V[C*(NCHNCH)] Deg. of freedom 5 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -0.000000 -1.708446 2 1 0 0.000000 -0.000000 -0.633575 3 7 0 -0.000000 -0.000000 -2.855448 4 7 0 0.000000 0.000000 1.556430 5 6 0 0.000000 0.000000 2.701323 6 1 0 -0.000000 0.000000 3.769434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7718095 1.7718095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 72.9640511337 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 72.9599412529 Hartrees. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.91D-04 NBF= 60 8 26 26 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 8 26 26 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=41664758. 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) = -186.923381374 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36946 -14.31810 -10.25921 -10.20304 -0.96422 Alpha occ. eigenvalues -- -0.91196 -0.64097 -0.58647 -0.42971 -0.40243 Alpha occ. eigenvalues -- -0.40243 -0.37122 -0.35127 -0.35127 Alpha virt. eigenvalues -- -0.03468 -0.03468 -0.00651 0.01013 0.01253 Alpha virt. eigenvalues -- 0.01253 0.04126 0.05516 0.05516 0.09426 Alpha virt. eigenvalues -- 0.09426 0.09494 0.13701 0.14121 0.17490 Alpha virt. eigenvalues -- 0.17490 0.21223 0.21820 0.22526 0.22526 Alpha virt. eigenvalues -- 0.26170 0.29838 0.37742 0.41161 0.50644 Alpha virt. eigenvalues -- 0.50644 0.53508 0.53508 0.59205 0.59205 Alpha virt. eigenvalues -- 0.60490 0.63834 0.63834 0.68991 0.71577 Alpha virt. eigenvalues -- 0.73354 0.73354 0.80072 0.80241 0.80241 Alpha virt. eigenvalues -- 0.83364 0.84308 0.84308 0.86938 0.86938 Alpha virt. eigenvalues -- 0.89321 0.96292 1.11625 1.12874 1.12874 Alpha virt. eigenvalues -- 1.16770 1.17855 1.17855 1.24984 1.45121 Alpha virt. eigenvalues -- 1.45121 1.51113 1.51113 1.65276 1.80473 Alpha virt. eigenvalues -- 2.04170 2.05016 2.05016 2.08491 2.10921 Alpha virt. eigenvalues -- 2.10921 2.59168 2.66940 2.72689 2.72689 Alpha virt. eigenvalues -- 2.72859 2.74572 2.77082 2.77082 3.15879 Alpha virt. eigenvalues -- 3.15879 3.18165 3.18165 3.21040 3.21040 Alpha virt. eigenvalues -- 3.23388 3.23388 3.39793 3.50803 3.72787 Alpha virt. eigenvalues -- 3.83891 3.93797 3.93797 3.97907 3.97907 Alpha virt. eigenvalues -- 4.58697 4.72470 4.73874 4.73874 4.79028 Alpha virt. eigenvalues -- 4.79028 5.02080 5.02080 5.07881 5.07881 Alpha virt. eigenvalues -- 5.63511 5.67723 24.15909 24.18787 35.66222 Alpha virt. eigenvalues -- 35.78987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043885 0.372766 0.621451 -0.002789 -0.003195 -0.000435 2 H 0.372766 0.364706 -0.005934 0.018619 -0.004411 0.000034 3 N 0.621451 -0.005934 6.617227 0.001558 0.000622 0.000005 4 N -0.002789 0.018619 0.001558 6.487574 0.646972 -0.030399 5 C -0.003195 -0.004411 0.000622 0.646972 4.998268 0.413626 6 H -0.000435 0.000034 0.000005 -0.030399 0.413626 0.431362 Mulliken charges: 1 1 C -0.031682 2 H 0.254221 3 N -0.234929 4 N -0.121535 5 C -0.051881 6 H 0.185806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222539 3 N -0.234929 4 N -0.121535 5 C 0.133925 Electronic spatial extent (au): = 585.0173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.9730 Tot= 6.9730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6604 YY= -23.6604 ZZ= -19.3645 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4320 YY= -1.4320 ZZ= 2.8639 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 115.3567 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4415 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4415 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8094 YYYY= -24.8094 ZZZZ= -640.5227 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2698 XXZZ= -133.7689 YYZZ= -133.7689 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.295994125291D+01 E-N=-5.821609036865D+02 KE= 1.862136655386D+02 Symmetry A1 KE= 1.747016102186D+02 Symmetry A2 KE= 3.132213083449D-33 Symmetry B1 KE= 5.756027660016D+00 Symmetry B2 KE= 5.756027660016D+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 0.000205052 -0.000006145 -0.000032010 2 1 -0.000338028 0.000010130 0.000052769 3 7 0.000140847 -0.000004221 -0.000021988 4 7 0.001095653 -0.000032834 -0.000171041 5 6 -0.001072052 0.000032127 0.000167357 6 1 -0.000031471 0.000000943 0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095653 RMS 0.000379381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117378 RMS 0.000327299 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36621 R2 0.00000 1.36691 R3 0.00000 0.00000 0.03194 R4 0.00000 0.00000 0.00000 1.38212 R5 0.00000 0.00000 0.00000 0.00000 0.37470 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05038 A2 0.00000 0.00230 A3 0.00000 0.00000 0.05066 A4 0.00000 0.00000 0.00000 0.00524 A5 0.00000 0.00000 0.00000 0.00000 0.05038 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.00230 A7 0.00000 0.05066 A8 0.00000 0.00000 0.00524 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00524 0.00524 0.03194 Eigenvalues --- 0.05038 0.05038 0.05066 0.05066 0.36621 Eigenvalues --- 0.37470 1.36691 1.38212 RFO step: Lambda=-1.25789083D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03121 -0.00035 0.00000 -0.00096 -0.00096 2.03026 R2 2.16752 -0.00014 0.00000 -0.00010 -0.00010 2.16742 R3 4.13851 -0.00001 0.00000 -0.00025 -0.00025 4.13826 R4 2.16353 -0.00112 0.00000 -0.00081 -0.00081 2.16273 R5 2.01844 -0.00003 0.00000 -0.00009 -0.00009 2.01835 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-6.289454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000538 0.000076 -0.000101 2 1 0 1.061581 -0.031721 -0.165740 3 7 0 -1.132188 0.034021 0.176727 4 7 0 3.224300 -0.096533 -0.503359 5 6 0 4.354575 -0.130404 -0.679805 6 1 0 5.409397 -0.162015 -0.844472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074365 0.000000 3 N 1.146947 2.221312 0.000000 4 N 3.264238 2.189873 4.411185 0.000000 5 C 4.408703 3.334338 5.555650 1.144465 0.000000 6 H 5.476769 4.402404 6.623716 2.212531 1.068066 6 6 H 0.000000 Stoichiometry C2H2N2 Framework group C*V[C*(HCNHCN)] Deg. of freedom 5 Full point group C*V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C*V [C*(N1C1H1N1C1H1)] New FWG=C*V [C*(H1C1N1H1C1N1)] Largest Abelian subgroup C2V NOp 4 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 -0.000000 -1.708014 2 1 0 0.000000 -0.000000 -0.633649 3 7 0 0.000000 -0.000000 -2.854961 4 7 0 -0.000000 0.000000 1.556224 5 6 0 -0.000000 0.000000 2.700689 6 1 0 -0.000000 0.000000 3.768755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7725038 1.7725038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 72.9791368670 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 72.9750262004 Hartrees. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.91D-04 NBF= 60 8 26 26 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 8 26 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395318/Gau-3506132.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=41664758. 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) = -186.923382024 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 -0.000038319 0.000001148 0.000005982 2 1 0.000017074 -0.000000512 -0.000002665 3 7 0.000021115 -0.000000633 -0.000003296 4 7 0.000068851 -0.000002063 -0.000010748 5 6 -0.000059844 0.000001793 0.000009342 6 1 -0.000008877 0.000000266 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068851 RMS 0.000024579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069583 RMS 0.000020909 Search for a local minimum. Step number 2 out of a maximum of 23 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 DE= -6.50D-07 DEPred=-6.29D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37992 R2 -0.00303 1.36284 R3 0.00023 -0.00010 0.03194 R4 0.00586 -0.02216 -0.00009 1.29291 R5 -0.00195 -0.00133 -0.00005 -0.00858 0.37432 A1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.05038 A2 -0.00000 0.00230 A3 -0.00000 0.00000 0.05066 A4 0.00000 -0.00000 -0.00000 0.00524 A5 0.00000 -0.00000 -0.00000 0.00000 0.05038 A6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A7 0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 0.00000 -0.00000 -0.00000 0.00000 0.00000 A6 A7 A8 A6 0.00230 A7 -0.00000 0.05066 A8 -0.00000 0.00000 0.00524 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00524 0.00524 0.03194 Eigenvalues --- 0.05038 0.05038 0.05066 0.05066 0.37366 Eigenvalues --- 0.38045 1.28659 1.36929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.91106232D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00158 -0.00158 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 0.00002 -0.00000 0.00005 0.00005 2.03030 R2 2.16742 -0.00002 -0.00000 -0.00002 -0.00002 2.16740 R3 4.13826 0.00000 -0.00000 0.00000 0.00000 4.13826 R4 2.16273 -0.00007 -0.00000 -0.00005 -0.00005 2.16267 R5 2.01835 -0.00001 -0.00000 -0.00002 -0.00003 2.01833 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.589078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1469 -DE/DX = 0.0 ! ! R3 R(2,4) 2.1899 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1445 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0681 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,4,-2,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,4,5,-2,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(4,5,6,-2,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(1,2,4,-3,-2) 180.0 -DE/DX = 0.0 ! ! A7 L(2,4,5,-3,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000538 0.000076 -0.000101 2 1 0 1.061581 -0.031721 -0.165740 3 7 0 -1.132188 0.034021 0.176727 4 7 0 3.224300 -0.096533 -0.503359 5 6 0 4.354575 -0.130404 -0.679805 6 1 0 5.409397 -0.162015 -0.844472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074365 0.000000 3 N 1.146947 2.221312 0.000000 4 N 3.264238 2.189873 4.411185 0.000000 5 C 4.408703 3.334338 5.555650 1.144465 0.000000 6 H 5.476769 4.402404 6.623716 2.212531 1.068066 6 6 H 0.000000 Stoichiometry C2H2N2 Framework group C*V[C*(HCNHCN)] Deg. of freedom 5 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -0.000000 -1.708014 2 1 0 0.000000 -0.000000 -0.633649 3 7 0 0.000000 -0.000000 -2.854961 4 7 0 -0.000000 0.000000 1.556224 5 6 0 -0.000000 0.000000 2.700689 6 1 0 -0.000000 0.000000 3.768755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7725038 1.7725038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36933 -14.31809 -10.25907 -10.20299 -0.96437 Alpha occ. eigenvalues -- -0.91198 -0.64093 -0.58659 -0.42966 -0.40252 Alpha occ. eigenvalues -- -0.40252 -0.37122 -0.35128 -0.35128 Alpha virt. eigenvalues -- -0.03455 -0.03455 -0.00649 0.01015 0.01255 Alpha virt. eigenvalues -- 0.01255 0.04128 0.05519 0.05519 0.09427 Alpha virt. eigenvalues -- 0.09427 0.09497 0.13704 0.14139 0.17494 Alpha virt. eigenvalues -- 0.17494 0.21223 0.21824 0.22526 0.22526 Alpha virt. eigenvalues -- 0.26172 0.29843 0.37746 0.41164 0.50647 Alpha virt. eigenvalues -- 0.50647 0.53509 0.53509 0.59205 0.59205 Alpha virt. eigenvalues -- 0.60497 0.63833 0.63833 0.69004 0.71589 Alpha virt. eigenvalues -- 0.73360 0.73360 0.80086 0.80245 0.80245 Alpha virt. eigenvalues -- 0.83378 0.84317 0.84317 0.86940 0.86940 Alpha virt. eigenvalues -- 0.89356 0.96308 1.11639 1.12886 1.12886 Alpha virt. eigenvalues -- 1.16777 1.17856 1.17856 1.24986 1.45148 Alpha virt. eigenvalues -- 1.45148 1.51130 1.51130 1.65331 1.80495 Alpha virt. eigenvalues -- 2.04187 2.05025 2.05025 2.08530 2.10958 Alpha virt. eigenvalues -- 2.10958 2.59179 2.66958 2.72700 2.72700 Alpha virt. eigenvalues -- 2.72861 2.74612 2.77084 2.77084 3.15887 Alpha virt. eigenvalues -- 3.15887 3.18165 3.18165 3.21040 3.21040 Alpha virt. eigenvalues -- 3.23388 3.23388 3.39792 3.50809 3.72833 Alpha virt. eigenvalues -- 3.83960 3.93830 3.93830 3.97918 3.97918 Alpha virt. eigenvalues -- 4.58724 4.72511 4.73883 4.73883 4.79029 Alpha virt. eigenvalues -- 4.79029 5.02117 5.02117 5.07884 5.07884 Alpha virt. eigenvalues -- 5.63626 5.67760 24.16012 24.18834 35.66333 Alpha virt. eigenvalues -- 35.79014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043546 0.372927 0.621437 -0.002814 -0.003199 -0.000436 2 H 0.372927 0.364874 -0.005975 0.018606 -0.004422 0.000034 3 N 0.621437 -0.005975 6.617245 0.001560 0.000622 0.000005 4 N -0.002814 0.018606 0.001560 6.487632 0.646913 -0.030405 5 C -0.003199 -0.004422 0.000622 0.646913 4.998233 0.413706 6 H -0.000436 0.000034 0.000005 -0.030405 0.413706 0.431351 Mulliken charges: 1 1 C -0.031461 2 H 0.253956 3 N -0.234894 4 N -0.121493 5 C -0.051853 6 H 0.185745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222495 3 N -0.234894 4 N -0.121493 5 C 0.133892 Electronic spatial extent (au): = 584.8059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 6.9719 Tot= 6.9719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6578 YY= -23.6578 ZZ= -19.3656 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4307 YY= -1.4307 ZZ= 2.8615 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 115.3044 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4441 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.4441 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8040 YYYY= -24.8040 ZZZZ= -640.3271 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.2680 XXZZ= -133.7081 YYZZ= -133.7081 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.297502620038D+01 E-N=-5.821937854592D+02 KE= 1.862169529000D+02 Symmetry A1 KE= 1.747040973857D+02 Symmetry A2 KE= 1.256427499404D-32 Symmetry B1 KE= 5.756427757187D+00 Symmetry B2 KE= 5.756427757187D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2N2\ESSELMAN\24-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\C2H 2N2 HCN dimer\\0,1\C,0.0005375862,0.0000760023,-0.0001014861\H,1.06158 08077,-0.0317209818,-0.1657397487\N,-1.1321879244,0.034021137,0.176727 0178\N,3.2243003448,-0.0965326287,-0.5033594602\C,4.3545748623,-0.1304 043129,-0.6798053424\H,5.4093972905,-0.1620148743,-0.8444724839\\Versi on=ES64L-G16RevC.01\State=1-SG\HF=-186.923382\RMSD=2.789e-09\RMSF=2.45 8e-05\Dipole=2.7089371,-0.0811805,-0.4228891\Quadrupole=2.0488026,-1.0 609298,-0.9878728,-0.0932752,-0.4858932,0.0145611\PG=C*V [C*(H1C1N1H1C 1N1)]\\@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 16:26:39 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=1,124=41,140=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-1704971/395318/Gau-3506132.chk" ---------------- C2H2N2 HCN dimer ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0005375862,0.0000760023,-0.0001014861 H,0,1.0615808077,-0.0317209818,-0.1657397487 N,0,-1.1321879244,0.034021137,0.1767270178 N,0,3.2243003448,-0.0965326287,-0.5033594602 C,0,4.3545748623,-0.1304043129,-0.6798053424 H,0,5.4093972905,-0.1620148743,-0.8444724839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1469 calculate D2E/DX2 analytically ! ! R3 R(2,4) 2.1899 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1445 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0681 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,4,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,4,5,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A4 L(4,5,6,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,3,-3,-2) 180.0 calculate D2E/DX2 analytically ! ! A6 L(1,2,4,-3,-2) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,4,5,-3,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(4,5,6,-3,-2) 180.0 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 0.000538 0.000076 -0.000101 2 1 0 1.061581 -0.031721 -0.165740 3 7 0 -1.132188 0.034021 0.176727 4 7 0 3.224300 -0.096533 -0.503359 5 6 0 4.354575 -0.130404 -0.679805 6 1 0 5.409397 -0.162015 -0.844472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074365 0.000000 3 N 1.146947 2.221312 0.000000 4 N 3.264238 2.189873 4.411185 0.000000 5 C 4.408703 3.334338 5.555650 1.144465 0.000000 6 H 5.476769 4.402404 6.623716 2.212531 1.068066 6 6 H 0.000000 Stoichiometry C2H2N2 Framework group C*V[C*(HCNHCN)] Deg. of freedom 5 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -0.000000 -1.708014 2 1 0 0.000000 -0.000000 -0.633649 3 7 0 0.000000 -0.000000 -2.854961 4 7 0 -0.000000 0.000000 1.556224 5 6 0 -0.000000 0.000000 2.700689 6 1 0 -0.000000 0.000000 3.768755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7725038 1.7725038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 72.9791368670 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 72.9750262004 Hartrees. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.91D-04 NBF= 60 8 26 26 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 8 26 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395318/Gau-3506132.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=41664758. 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) = -186.923382024 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 120 NOA= 14 NOB= 14 NVA= 106 NVB= 106 **** Warning!!: The largest alpha MO coefficient is 0.12799501D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 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=41614479. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 7.07D-15 4.76D-09 XBig12= 4.81D+01 3.05D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.07D-15 4.76D-09 XBig12= 3.86D+01 2.11D+00. 18 vectors produced by pass 2 Test12= 7.07D-15 4.76D-09 XBig12= 5.53D-01 1.54D-01. 18 vectors produced by pass 3 Test12= 7.07D-15 4.76D-09 XBig12= 1.59D-03 6.99D-03. 18 vectors produced by pass 4 Test12= 7.07D-15 4.76D-09 XBig12= 5.61D-06 6.73D-04. 12 vectors produced by pass 5 Test12= 7.07D-15 4.76D-09 XBig12= 6.82D-09 1.72D-05. 6 vectors produced by pass 6 Test12= 7.07D-15 4.76D-09 XBig12= 6.19D-12 5.08D-07. 1 vectors produced by pass 7 Test12= 7.07D-15 4.76D-09 XBig12= 5.20D-15 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 109 with 21 vectors. Isotropic polarizability for W= 0.000000 32.18 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36933 -14.31809 -10.25907 -10.20299 -0.96437 Alpha occ. eigenvalues -- -0.91198 -0.64093 -0.58659 -0.42966 -0.40252 Alpha occ. eigenvalues -- -0.40252 -0.37122 -0.35128 -0.35128 Alpha virt. eigenvalues -- -0.03455 -0.03455 -0.00649 0.01015 0.01255 Alpha virt. eigenvalues -- 0.01255 0.04128 0.05519 0.05519 0.09427 Alpha virt. eigenvalues -- 0.09427 0.09497 0.13704 0.14139 0.17494 Alpha virt. eigenvalues -- 0.17494 0.21223 0.21824 0.22526 0.22526 Alpha virt. eigenvalues -- 0.26172 0.29843 0.37746 0.41164 0.50647 Alpha virt. eigenvalues -- 0.50647 0.53509 0.53509 0.59205 0.59205 Alpha virt. eigenvalues -- 0.60497 0.63833 0.63833 0.69004 0.71589 Alpha virt. eigenvalues -- 0.73360 0.73360 0.80086 0.80245 0.80245 Alpha virt. eigenvalues -- 0.83378 0.84317 0.84317 0.86940 0.86940 Alpha virt. eigenvalues -- 0.89356 0.96308 1.11639 1.12886 1.12886 Alpha virt. eigenvalues -- 1.16777 1.17856 1.17856 1.24986 1.45148 Alpha virt. eigenvalues -- 1.45148 1.51130 1.51130 1.65331 1.80495 Alpha virt. eigenvalues -- 2.04187 2.05025 2.05025 2.08530 2.10958 Alpha virt. eigenvalues -- 2.10958 2.59179 2.66958 2.72700 2.72700 Alpha virt. eigenvalues -- 2.72861 2.74612 2.77084 2.77084 3.15887 Alpha virt. eigenvalues -- 3.15887 3.18165 3.18165 3.21040 3.21040 Alpha virt. eigenvalues -- 3.23388 3.23388 3.39792 3.50809 3.72833 Alpha virt. eigenvalues -- 3.83960 3.93830 3.93830 3.97918 3.97918 Alpha virt. eigenvalues -- 4.58724 4.72511 4.73883 4.73883 4.79029 Alpha virt. eigenvalues -- 4.79029 5.02117 5.02117 5.07884 5.07884 Alpha virt. eigenvalues -- 5.63626 5.67760 24.16012 24.18834 35.66333 Alpha virt. eigenvalues -- 35.79014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043546 0.372927 0.621437 -0.002814 -0.003199 -0.000436 2 H 0.372927 0.364874 -0.005975 0.018606 -0.004422 0.000034 3 N 0.621437 -0.005975 6.617245 0.001560 0.000622 0.000005 4 N -0.002814 0.018606 0.001560 6.487633 0.646913 -0.030405 5 C -0.003199 -0.004422 0.000622 0.646913 4.998232 0.413706 6 H -0.000436 0.000034 0.000005 -0.030405 0.413706 0.431351 Mulliken charges: 1 1 C -0.031461 2 H 0.253956 3 N -0.234894 4 N -0.121493 5 C -0.051853 6 H 0.185745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222495 3 N -0.234894 4 N -0.121493 5 C 0.133892 APT charges: 1 1 C -0.098714 2 H 0.374602 3 N -0.247435 4 N -0.255017 5 C -0.043467 6 H 0.270031 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.275887 3 N -0.247435 4 N -0.255017 5 C 0.226565 Electronic spatial extent (au): = 584.8059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 6.9719 Tot= 6.9719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6578 YY= -23.6578 ZZ= -19.3656 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4308 YY= -1.4308 ZZ= 2.8615 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 115.3045 XYY= -0.0000 XXY= 0.0000 XXZ= 1.4441 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4441 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8040 YYYY= -24.8040 ZZZZ= -640.3270 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2680 XXZZ= -133.7081 YYZZ= -133.7081 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.297502620038D+01 E-N=-5.821937875335D+02 KE= 1.862169537563D+02 Symmetry A1 KE= 1.747040978061D+02 Symmetry A2 KE= 3.121383771704D-33 Symmetry B1 KE= 5.756427975134D+00 Symmetry B2 KE= 5.756427975134D+00 Exact polarizability: 23.226 0.000 23.226 -0.000 0.000 50.098 Approx polarizability: 31.210 -0.000 31.210 -0.000 0.000 80.249 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 --- 0.0008 0.0011 0.0011 2.2807 2.2807 46.5052 Low frequencies --- 46.5052 122.4040 140.8653 Diagonal vibrational polarizability: 149.6624030 149.6624030 5.4440793 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 PI PI SG Frequencies -- 46.5034 46.5034 122.4040 Red. masses -- 3.6564 3.6564 8.9889 Frc consts -- 0.0047 0.0047 0.0794 IR Inten -- 6.6374 6.6374 2.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.00 0.13 0.00 -0.00 0.00 -0.00 0.41 2 1 -0.01 0.40 0.00 0.40 0.01 -0.00 0.00 -0.00 0.41 3 7 0.00 -0.18 -0.00 -0.18 -0.00 -0.00 -0.00 0.00 0.41 4 7 -0.01 0.32 0.00 0.32 0.01 0.00 -0.00 0.00 -0.41 5 6 0.00 -0.26 0.00 -0.26 -0.00 0.00 0.00 -0.00 -0.41 6 1 0.01 -0.79 0.00 -0.79 -0.01 0.00 0.00 -0.00 -0.41 4 5 6 PI PI PI Frequencies -- 140.8652 140.8652 758.0891 Red. masses -- 4.1406 4.1406 1.3450 Frc consts -- 0.0484 0.0484 0.4554 IR Inten -- 47.1389 47.1389 34.9605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.38 0.00 0.38 0.00 -0.00 -0.00 0.00 -0.00 2 1 -0.01 0.78 0.00 0.78 0.01 -0.00 0.00 -0.01 -0.00 3 7 0.00 -0.24 0.00 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 4 7 0.00 -0.23 -0.00 -0.23 -0.00 0.00 -0.00 0.07 0.00 5 6 -0.00 0.07 -0.00 0.07 0.00 0.00 0.00 -0.16 0.00 6 1 -0.00 0.35 -0.00 0.35 0.00 0.00 -0.01 0.98 -0.00 7 8 9 PI PI PI Frequencies -- 758.0891 840.8272 840.8272 Red. masses -- 1.3450 1.2515 1.2515 Frc consts -- 0.4554 0.5213 0.5213 IR Inten -- 34.9605 39.3863 39.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.14 0.00 -0.14 -0.00 -0.00 2 1 -0.01 -0.00 0.00 -0.02 0.99 0.00 0.99 0.02 -0.00 3 7 -0.00 -0.00 -0.00 -0.00 0.05 -0.00 0.05 0.00 0.00 4 7 0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 5 6 -0.16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 0.98 0.01 -0.00 -0.00 0.02 -0.00 0.02 0.00 0.00 10 11 12 SG SG SG Frequencies -- 2182.7469 2209.0532 3340.1553 Red. masses -- 4.7551 5.0046 1.2108 Frc consts -- 13.3480 14.3891 7.9592 IR Inten -- 30.2716 12.3415 386.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.39 -0.00 0.00 -0.07 -0.00 0.00 -0.13 2 1 -0.00 0.00 -0.82 -0.00 0.00 -0.12 0.00 -0.00 0.99 3 7 0.00 -0.00 0.39 -0.00 0.00 0.06 -0.00 0.00 0.04 4 7 -0.00 0.00 -0.06 0.00 -0.00 0.40 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.06 -0.00 0.00 -0.40 -0.00 0.00 -0.00 6 1 0.00 0.00 0.12 -0.00 -0.00 -0.81 -0.00 -0.00 0.05 13 SG Frequencies -- 3433.7905 Red. masses -- 1.1967 Frc consts -- 8.3132 IR Inten -- 69.1747 Atom AN X Y Z 1 6 0.00 0.00 0.01 2 1 -0.00 0.00 -0.04 3 7 0.00 0.00 -0.00 4 7 0.00 -0.00 0.04 5 6 -0.00 -0.00 -0.12 6 1 0.00 0.00 0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 54.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 1018.187500 1018.187500 X -0.000000 0.636106 0.771602 Y 0.000000 0.771602 -0.636106 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.08507 Rotational constant (GHZ): 1.772504 Zero-point vibrational energy 88886.8 (Joules/Mol) 21.24447 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.91 66.91 176.11 202.67 202.67 (Kelvin) 1090.72 1090.72 1209.76 1209.76 3140.49 3178.33 4805.74 4940.46 Zero-point correction= 0.033855 (Hartree/Particle) Thermal correction to Energy= 0.040230 Thermal correction to Enthalpy= 0.041174 Thermal correction to Gibbs Free Energy= 0.005301 Sum of electronic and zero-point Energies= -186.889527 Sum of electronic and thermal Energies= -186.883153 Sum of electronic and thermal Enthalpies= -186.882208 Sum of electronic and thermal Free Energies= -186.918081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.244 17.308 75.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.882 Rotational 0.592 1.987 18.207 Vibrational 23.763 12.340 19.411 Vibration 1 0.595 1.979 4.961 Vibration 2 0.595 1.979 4.961 Vibration 3 0.610 1.930 3.062 Vibration 4 0.615 1.912 2.792 Vibration 5 0.615 1.912 2.792 Q Log10(Q) Ln(Q) Total Bot 0.364367D-02 -2.438461 -5.614765 Total V=0 0.136095D+14 13.133841 30.241786 Vib (Bot) 0.666126D-13 -13.176444 -30.339883 Vib (Bot) 1 0.444678D+01 0.648046 1.492181 Vib (Bot) 2 0.444678D+01 0.648046 1.492181 Vib (Bot) 3 0.166859D+01 0.222350 0.511981 Vib (Bot) 4 0.144314D+01 0.159308 0.366820 Vib (Bot) 5 0.144314D+01 0.159308 0.366820 Vib (V=0) 0.248805D+03 2.395858 5.516668 Vib (V=0) 1 0.497480D+01 0.696776 1.604386 Vib (V=0) 2 0.497480D+01 0.696776 1.604386 Vib (V=0) 3 0.224190D+01 0.350615 0.807322 Vib (V=0) 4 0.202730D+01 0.306918 0.706705 Vib (V=0) 5 0.202730D+01 0.306918 0.706705 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156066D+08 7.193307 16.563202 Rotational 0.350489D+04 3.544675 8.161916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038294 0.000001148 0.000005978 2 1 0.000017108 -0.000000513 -0.000002671 3 7 0.000021059 -0.000000631 -0.000003288 4 7 0.000068859 -0.000002064 -0.000010749 5 6 -0.000059823 0.000001793 0.000009339 6 1 -0.000008910 0.000000267 0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068859 RMS 0.000024574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069596 RMS 0.000020910 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38207 R2 -0.01358 1.27659 R3 0.00778 0.00167 0.00769 R4 0.00283 0.00080 -0.00179 1.29633 R5 -0.00018 -0.00007 0.00025 -0.01337 0.39736 A1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A4 0.00000 0.00000 0.00000 -0.00000 -0.00000 A5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A6 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A7 -0.00000 0.00000 -0.00000 0.00000 0.00000 A8 0.00000 -0.00000 0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.06469 A2 0.00139 0.00709 A3 0.00035 -0.00184 0.00428 A4 0.00010 -0.00066 0.00099 0.06502 A5 0.00030 0.00001 0.00000 0.00000 0.06321 A6 0.00001 0.00003 -0.00001 -0.00000 0.00136 A7 0.00000 -0.00001 0.00002 0.00000 0.00034 A8 0.00000 -0.00000 0.00000 0.00030 0.00010 A6 A7 A8 A6 0.00693 A7 -0.00179 0.00418 A8 -0.00065 0.00096 0.06353 ITU= 0 Eigenvalues --- 0.00327 0.00336 0.00752 0.00777 0.00796 Eigenvalues --- 0.06316 0.06352 0.06476 0.06513 0.38201 Eigenvalues --- 0.39716 1.27677 1.29657 Angle between quadratic step and forces= 37.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.15D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 0.00002 0.00000 0.00005 0.00005 2.03030 R2 2.16742 -0.00002 0.00000 -0.00002 -0.00002 2.16740 R3 4.13826 0.00000 0.00000 -0.00004 -0.00004 4.13822 R4 2.16273 -0.00007 0.00000 -0.00005 -0.00005 2.16267 R5 2.01835 -0.00001 0.00000 -0.00002 -0.00002 2.01833 A1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.565663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1469 -DE/DX = 0.0 ! ! R3 R(2,4) 2.1899 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1445 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0681 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,4,-2,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,4,5,-2,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(4,5,6,-2,-1) 180.0 -DE/DX = 0.0 ! ! A5 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(1,2,4,-3,-2) 180.0 -DE/DX = 0.0 ! ! A7 L(2,4,5,-3,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,-3,-2) 180.0 -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 0.274295D+01 0.697188D+01 0.232557D+02 x 0.270894D+01 0.688543D+01 0.229673D+02 y -0.811805D-01 -0.206340D+00 -0.688277D+00 z -0.422889D+00 -0.107488D+01 -0.358540D+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 0.321830D+02 0.476903D+01 0.530627D+01 aniso 0.268722D+02 0.398205D+01 0.443062D+01 xx 0.494356D+02 0.732559D+01 0.815082D+01 yx -0.785450D+00 -0.116392D+00 -0.129503D+00 yy 0.232492D+02 0.344517D+01 0.383327D+01 zx -0.409160D+01 -0.606312D+00 -0.674613D+00 zy 0.122616D+00 0.181698D-01 0.202166D-01 zz 0.238644D+02 0.353634D+01 0.393471D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00002837 -0.00017492 0.00102861 1 -0.00002837 -0.00017492 2.03128391 7 -0.00002837 -0.00017492 -2.16638731 7 -0.00002837 -0.00017492 6.16954398 6 -0.00002837 -0.00017492 8.33227004 1 -0.00002837 -0.00017492 10.35062215 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.274295D+01 0.697188D+01 0.232557D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.274295D+01 0.697188D+01 0.232557D+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 0.321830D+02 0.476903D+01 0.530627D+01 aniso 0.268722D+02 0.398205D+01 0.443062D+01 xx 0.232257D+02 0.344169D+01 0.382939D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.232257D+02 0.344169D+01 0.382939D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.500978D+02 0.742373D+01 0.826002D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2N2\ESSELMAN\24-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H2N2 HCN dimer\\0,1\C,0.0005375862,0.0000760023,-0.0001 014861\H,1.0615808077,-0.0317209818,-0.1657397487\N,-1.1321879244,0.03 4021137,0.1767270178\N,3.2243003448,-0.0965326287,-0.5033594602\C,4.35 45748623,-0.1304043129,-0.6798053424\H,5.4093972905,-0.1620148743,-0.8 444724839\\Version=ES64L-G16RevC.01\State=1-SG\HF=-186.923382\RMSD=1.2 55e-09\RMSF=2.457e-05\ZeroPoint=0.0338552\Thermal=0.0402295\ETot=-186. 8831525\HTot=-186.8822083\GTot=-186.9180806\Dipole=2.7089378,-0.081180 5,-0.4228892\DipoleDeriv=-0.3647177,0.0121103,0.0630853,0.0121103,0.03 903,-0.0018905,0.0630853,-0.0018905,0.0295448,0.6297571,-0.0116164,-0. 0605126,-0.0116164,0.2424747,0.0018134,-0.0605126,0.0018134,0.2515732, -0.0922671,-0.0070643,-0.0367994,-0.0070643,-0.3277848,0.0011028,-0.03 67994,0.0011028,-0.3222518,-0.1834127,-0.0032599,-0.0169817,-0.0032599 ,-0.2920963,0.0005089,-0.0169817,0.0005089,-0.289543,-0.2820032,0.0108 598,0.0565712,0.0108598,0.0800545,-0.0016953,0.0565712,-0.0016953,0.07 15487,0.2926437,-0.0010295,-0.0053628,-0.0010295,0.2583218,0.0001607,- 0.0053628,0.0001607,0.2591281\Polar=49.4355541,-0.7854495,23.2491881,- 4.0915986,0.1226156,23.8643849\Quadrupole=2.0488075,-1.0609323,-0.9878 752,-0.0932754,-0.4858943,0.0145611\PG=C*V [C*(H1C1N1H1C1N1)]\NImag=0\ \1.64579172,-0.04746399,0.06337365,-0.24725155,0.00740955,0.10054942,- 0.38077439,0.01037905,0.05406699,0.36549357,0.01037905,-0.03474389,-0. 00162026,-0.01031313,0.02166070,0.05406699,-0.00162026,-0.04287319,-0. 05372361,0.00160997,0.02973838,-1.25908361,0.03686801,0.19205449,0.015 23788,-0.00000270,-0.00001406,1.24547263,0.03686801,-0.02992855,-0.005 75542,-0.00000270,0.01514790,0.00000042,-0.03691055,0.01489935,0.19205 449,-0.00575542,-0.05880512,-0.00001406,0.00000042,0.01515001,-0.19227 608,0.00576206,0.04380923,-0.00394954,0.00016222,0.00084504,-0.0044796 2,0.00005100,0.00026569,-0.00084690,0.00002346,0.00012222,1.27577034,0 .00016222,0.00145872,-0.00002532,0.00005100,-0.00277917,-0.00000796,0. 00002346,-0.00006467,-0.00000366,-0.03774282,0.01744977,0.00084504,-0. 00002532,0.00133166,0.00026569,-0.00000796,-0.00281912,0.00012222,-0.0 0000366,-0.00008305,-0.19661158,0.00589199,0.04701152,-0.00209310,0.00 006138,0.00031975,0.00493652,-0.00013665,-0.00071186,-0.00084719,0.000 02449,0.00012758,-1.28013001,0.03748068,0.19524603,1.67949368,0.000061 38,-0.00004666,-0.00000958,-0.00013665,0.00038059,0.00002133,0.0000244 9,-0.00003065,-0.00000382,0.03748068,-0.03054898,-0.00585107,-0.048538 84,0.06124096,0.00031975,-0.00000958,-0.00009474,-0.00071186,0.0000213 3,0.00048762,0.00012758,-0.00000382,-0.00004983,0.19524603,-0.00585107 ,-0.05990541,-0.25285069,0.00757734,0.09925860,0.00010892,-0.00000666, -0.00003472,-0.00041396,0.00002243,0.00011685,0.00006720,-0.00000272,- 0.00001415,0.01363573,0.00002545,0.00013259,-0.40135991,0.01110894,0.0 5786918,0.38796203,-0.00000666,-0.00011326,0.00000104,0.00002243,0.000 33387,-0.00000350,-0.00000272,-0.00002338,0.00000042,0.00002545,0.0144 8433,-0.00000397,0.01110894,-0.03099525,-0.00173420,-0.01114744,0.0163 1369,-0.00003472,0.00000104,-0.00010804,0.00011685,-0.00000350,0.00031 630,-0.00001415,0.00000042,-0.00002125,0.00013259,-0.00000397,0.014464 39,0.05786918,-0.00173420,-0.03969624,-0.05806975,0.00174021,0.0250448 3\\0.00003829,-0.00000115,-0.00000598,-0.00001711,0.00000051,0.0000026 7,-0.00002106,0.00000063,0.00000329,-0.00006886,0.00000206,0.00001075, 0.00005982,-0.00000179,-0.00000934,0.00000891,-0.00000027,-0.00000139\ \\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 16:26:45 2026.