Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556646/Gau-10537.inp" -scrdir="/scratch/webmo-13362/556646/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10538. 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 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=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=1,6=6,7=1,11=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; ------------------------------- C3H5N2(+1) protonated imidazole ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 3 B6 4 A5 5 D4 0 H 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.38582 B2 1.33904 B3 1.26407 B4 1.39947 B5 1.10427 B6 1.10279 B7 1.10393 B8 1.11069 B9 1.11069 A1 112.25007 A2 107.54037 A3 96.67688 A4 123.11877 A5 124.46427 A6 124.97084 A7 112.40885 A8 112.40885 D1 0. D2 0. D3 180. D4 180. D5 180. D6 117.74542 D7 -117.74542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3858 estimate D2E/DX2 ! ! R2 R(1,5) 1.3995 estimate D2E/DX2 ! ! R3 R(1,9) 1.1107 estimate D2E/DX2 ! ! R4 R(1,10) 1.1107 estimate D2E/DX2 ! ! R5 R(2,3) 1.339 estimate D2E/DX2 ! ! R6 R(2,8) 1.1039 estimate D2E/DX2 ! ! R7 R(3,4) 1.2641 estimate D2E/DX2 ! ! R8 R(3,7) 1.1028 estimate D2E/DX2 ! ! R9 R(4,5) 1.2685 estimate D2E/DX2 ! ! R10 R(5,6) 1.1043 estimate D2E/DX2 ! ! A1 A(2,1,5) 96.6769 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.4089 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.4089 estimate D2E/DX2 ! ! A4 A(5,1,9) 112.5287 estimate D2E/DX2 ! ! A5 A(5,1,10) 112.5287 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.8088 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.2501 estimate D2E/DX2 ! ! A8 A(1,2,8) 122.7791 estimate D2E/DX2 ! ! A9 A(3,2,8) 124.9708 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.5404 estimate D2E/DX2 ! ! A11 A(2,3,7) 127.9954 estimate D2E/DX2 ! ! A12 A(4,3,7) 124.4643 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.9448 estimate D2E/DX2 ! ! A14 A(1,5,4) 114.5879 estimate D2E/DX2 ! ! A15 A(1,5,6) 123.1188 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.2933 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 117.7454 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -62.2546 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -117.7454 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 62.2546 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -117.651 estimate D2E/DX2 ! ! D10 D(9,1,5,6) 62.349 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 117.651 estimate D2E/DX2 ! ! D12 D(10,1,5,6) -62.349 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.385817 3 6 0 1.239332 0.000000 1.892843 4 7 0 2.048312 -0.000000 0.921545 5 6 0 1.389982 0.000000 -0.162717 6 1 0 1.881703 0.000000 -1.151467 7 1 0 1.538587 -0.000000 2.954252 8 1 0 -0.928147 0.000000 1.983488 9 1 0 -0.478028 -0.908758 -0.423409 10 1 0 -0.478028 0.908758 -0.423409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.385817 0.000000 3 C 2.262476 1.339037 0.000000 4 N 2.246070 2.100269 1.264068 0.000000 5 C 1.399474 2.080867 2.061073 1.268473 0.000000 6 H 2.206056 3.158895 3.111344 2.079696 1.104272 7 H 3.330894 2.197098 1.102789 2.095643 3.120509 8 H 2.189904 1.103932 2.169374 3.160226 3.159100 9 H 1.110688 2.080300 3.023275 3.002855 2.093625 10 H 1.110688 2.080300 3.023275 3.002855 2.093625 6 7 8 9 10 6 H 0.000000 7 H 4.120031 0.000000 8 H 4.209893 2.650879 0.000000 9 H 2.631395 4.037471 2.611819 0.000000 10 H 2.631395 4.037471 2.611819 1.817516 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.117880 0.241393 0.000000 2 6 0 0.000000 1.060437 0.000000 3 6 0 1.141465 0.360381 -0.000000 4 7 0 0.836082 -0.866244 -0.000000 5 6 0 -0.427632 -0.976016 -0.000000 6 1 0 -0.934599 -1.957036 -0.000000 7 1 0 2.174524 0.746298 -0.000000 8 1 0 -0.066436 2.162368 0.000000 9 1 0 -1.741950 0.376756 0.908758 10 1 0 -1.741950 0.376756 -0.908758 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4232073 8.5894612 4.8597019 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 175.5267645910 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 1.62D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.454375808 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0071 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.71275 -14.55068 -10.48230 -10.44073 -10.42906 Alpha occ. eigenvalues -- -1.31315 -1.17321 -0.97939 -0.88246 -0.83678 Alpha occ. eigenvalues -- -0.82638 -0.78982 -0.69494 -0.64640 -0.63352 Alpha occ. eigenvalues -- -0.61225 -0.48991 -0.46346 Alpha virt. eigenvalues -- -0.28616 -0.20593 -0.14399 -0.13157 -0.07321 Alpha virt. eigenvalues -- -0.04399 -0.03076 -0.00385 0.02881 0.06862 Alpha virt. eigenvalues -- 0.13902 0.25035 0.30405 0.31315 0.35474 Alpha virt. eigenvalues -- 0.38557 0.40842 0.41911 0.42512 0.43571 Alpha virt. eigenvalues -- 0.49265 0.51228 0.52534 0.55389 0.57223 Alpha virt. eigenvalues -- 0.62225 0.62867 0.64503 0.64795 0.67091 Alpha virt. eigenvalues -- 0.69501 0.81277 0.85831 0.98512 1.07945 Alpha virt. eigenvalues -- 1.09066 1.12469 1.24093 1.25963 1.32802 Alpha virt. eigenvalues -- 1.36907 1.40784 1.65501 1.70248 1.70553 Alpha virt. eigenvalues -- 1.73373 1.87284 1.88066 1.96805 2.05746 Alpha virt. eigenvalues -- 2.07906 2.10689 2.12155 2.24207 2.30549 Alpha virt. eigenvalues -- 2.34918 2.41806 2.44220 2.50921 2.64333 Alpha virt. eigenvalues -- 2.80390 2.92539 3.67377 3.80199 3.91294 Alpha virt. eigenvalues -- 3.94881 4.12765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.937183 0.245252 -0.051066 -0.084542 0.147081 -0.053343 2 C 0.245252 5.146679 0.629489 -0.056092 -0.165008 0.004299 3 C -0.051066 0.629489 4.621297 0.417249 -0.096871 0.005628 4 N -0.084542 -0.056092 0.417249 6.424333 0.621293 -0.031963 5 C 0.147081 -0.165008 -0.096871 0.621293 4.946738 0.383316 6 H -0.053343 0.004299 0.005628 -0.031963 0.383316 0.428819 7 H 0.002281 -0.049998 0.380857 -0.039882 0.008149 -0.000091 8 H -0.040208 0.355929 -0.014800 0.005543 0.006911 -0.000050 9 H 0.274254 -0.017364 -0.000350 0.000586 -0.008818 0.000499 10 H 0.274254 -0.017364 -0.000350 0.000586 -0.008818 0.000499 7 8 9 10 1 N 0.002281 -0.040208 0.274254 0.274254 2 C -0.049998 0.355929 -0.017364 -0.017364 3 C 0.380857 -0.014800 -0.000350 -0.000350 4 N -0.039882 0.005543 0.000586 0.000586 5 C 0.008149 0.006911 -0.008818 -0.008818 6 H -0.000091 -0.000050 0.000499 0.000499 7 H 0.450271 0.000688 -0.000025 -0.000025 8 H 0.000688 0.439736 0.000063 0.000063 9 H -0.000025 0.000063 0.285462 -0.010735 10 H -0.000025 0.000063 -0.010735 0.285462 Mulliken charges: 1 1 N -0.651147 2 C -0.075822 3 C 0.108914 4 N -0.257113 5 C 0.166027 6 H 0.262386 7 H 0.247775 8 H 0.246124 9 H 0.476428 10 H 0.476428 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.301708 2 C 0.170302 3 C 0.356689 4 N -0.257113 5 C 0.428413 Electronic spatial extent (au): = 275.8192 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9606 Y= 2.0334 Z= -0.0000 Tot= 5.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3784 YY= -23.1545 ZZ= -25.4150 XY= 1.9633 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6043 YY= -2.1719 ZZ= -4.4324 XY= 1.9633 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8945 YYY= 3.0199 ZZZ= -0.0000 XYY= -6.7514 XXY= 7.2504 XXZ= -0.0000 XZZ= -7.5127 YZZ= 0.6939 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.6980 YYYY= -123.2290 ZZZZ= -26.6112 XXXY= 2.5899 XXXZ= 0.0000 YYYX= 9.4004 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -49.8405 XXZZ= -22.0813 YYZZ= -32.3662 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.3533 N-N= 1.755267645910D+02 E-N=-8.684573352617D+02 KE= 2.248520420099D+02 Symmetry A' KE= 2.169672036190D+02 Symmetry A" KE= 7.884838390855D+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 7 -0.059213205 0.000000000 -0.044500521 2 6 -0.081350854 0.000000000 0.116065433 3 6 -0.090534714 0.000000001 0.106146353 4 7 0.109555903 -0.000000001 -0.110230600 5 6 0.098083951 -0.000000001 -0.076071278 6 1 -0.012524908 0.000000000 0.008618987 7 1 -0.004934020 0.000000000 -0.011697179 8 1 0.006671695 -0.000000000 -0.015131163 9 1 0.017123077 0.039237890 0.013399984 10 1 0.017123076 -0.039237890 0.013399984 ------------------------------------------------------------------- Cartesian Forces: Max 0.116065433 RMS 0.054555887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173791511 RMS 0.034505809 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01969 0.02124 0.02290 0.03007 0.03108 Eigenvalues --- 0.06827 0.08082 0.08212 0.09297 0.16000 Eigenvalues --- 0.16000 0.16000 0.21906 0.22964 0.32527 Eigenvalues --- 0.32527 0.33214 0.33251 0.33376 0.42294 Eigenvalues --- 0.45236 0.54162 0.71867 0.74683 RFO step: Lambda=-9.29703231D-02 EMin= 1.96879303D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.05044611 RMS(Int)= 0.00120089 Iteration 2 RMS(Cart)= 0.00134944 RMS(Int)= 0.00021364 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00021364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021364 ClnCor: largest displacement from symmetrization is 4.33D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61881 0.07031 0.00000 0.07965 0.07960 2.69842 R2 2.64462 0.07934 0.00000 0.09426 0.09423 2.73885 R3 2.09890 -0.04458 0.00000 -0.07482 -0.07482 2.02407 R4 2.09890 -0.04458 0.00000 -0.07482 -0.07482 2.02407 R5 2.53041 0.01240 0.00000 0.01573 0.01574 2.54615 R6 2.08613 -0.01380 0.00000 -0.02277 -0.02277 2.06336 R7 2.38874 0.17379 0.00000 0.14509 0.14514 2.53388 R8 2.08397 -0.01260 0.00000 -0.02072 -0.02072 2.06325 R9 2.39707 0.00654 0.00000 0.00691 0.00694 2.40401 R10 2.08677 -0.01329 0.00000 -0.02195 -0.02195 2.06482 A1 1.68733 0.05495 0.00000 0.10150 0.10130 1.78863 A2 1.96190 -0.01308 0.00000 -0.01649 -0.01667 1.94524 A3 1.96190 -0.01308 0.00000 -0.01649 -0.01667 1.94524 A4 1.96400 -0.01452 0.00000 -0.02272 -0.02328 1.94072 A5 1.96400 -0.01452 0.00000 -0.02272 -0.02328 1.94072 A6 1.91653 0.00351 0.00000 -0.01352 -0.01450 1.90202 A7 1.95913 -0.03900 0.00000 -0.09587 -0.09588 1.86325 A8 2.14290 0.01000 0.00000 0.02157 0.02158 2.16447 A9 2.18115 0.02900 0.00000 0.07430 0.07430 2.25546 A10 1.87693 0.01794 0.00000 0.05721 0.05728 1.93421 A11 2.23394 -0.01061 0.00000 -0.03316 -0.03319 2.20075 A12 2.17231 -0.00733 0.00000 -0.02405 -0.02409 2.14822 A13 1.90144 -0.00633 0.00000 0.00824 0.00837 1.90982 A14 1.99994 -0.02757 0.00000 -0.07109 -0.07107 1.92887 A15 2.14883 0.00609 0.00000 0.01419 0.01418 2.16300 A16 2.13442 0.02148 0.00000 0.05690 0.05689 2.19131 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 2.05505 0.00791 0.00000 0.02196 0.02193 2.07698 D4 -1.08655 0.00791 0.00000 0.02196 0.02193 -1.06461 D5 -2.05505 -0.00791 0.00000 -0.02196 -0.02193 -2.07698 D6 1.08655 -0.00791 0.00000 -0.02196 -0.02193 1.06461 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 -2.05340 -0.00914 0.00000 -0.02705 -0.02675 -2.08015 D10 1.08820 -0.00914 0.00000 -0.02705 -0.02675 1.06144 D11 2.05340 0.00914 0.00000 0.02705 0.02675 2.08015 D12 -1.08820 0.00914 0.00000 0.02705 0.02675 -1.06144 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.173792 0.000450 NO RMS Force 0.034506 0.000300 NO Maximum Displacement 0.123061 0.001800 NO RMS Displacement 0.050833 0.001200 NO Predicted change in Energy=-4.675500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014241 0.000000 0.020306 2 6 0 -0.058341 0.000000 1.446400 3 6 0 1.210399 -0.000000 1.899929 4 7 0 2.081090 -0.000000 0.880208 5 6 0 1.443421 -0.000000 -0.220579 6 1 0 1.894176 -0.000000 -1.215926 7 1 0 1.519096 -0.000000 2.947204 8 1 0 -0.993268 0.000000 2.010422 9 1 0 -0.448550 -0.871874 -0.395509 10 1 0 -0.448550 0.871874 -0.395509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.427940 0.000000 3 C 2.227954 1.347364 0.000000 4 N 2.238593 2.213083 1.340870 0.000000 5 C 1.449339 2.243682 2.133272 1.272145 0.000000 6 H 2.249983 3.301560 3.190000 2.104451 1.092655 7 H 3.291097 2.177319 1.091824 2.142034 3.168686 8 H 2.230613 1.091884 2.206436 3.275524 3.303758 9 H 1.071094 2.074863 2.963328 2.964237 2.090532 10 H 1.071094 2.074863 2.963328 2.964237 2.090532 6 7 8 9 10 6 H 0.000000 7 H 4.179992 0.000000 8 H 4.329740 2.681330 0.000000 9 H 2.630896 3.975616 2.616369 0.000000 10 H 2.630896 3.975616 2.616369 1.743748 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 1.120455 -0.000000 2 6 0 1.122231 0.237499 0.000000 3 6 0 0.629764 -1.016640 0.000000 4 7 0 -0.711029 -1.002217 0.000000 5 6 0 -1.121170 0.201999 -0.000000 6 1 0 -2.167494 0.516804 -0.000000 7 1 0 1.215882 -1.937805 0.000000 8 1 0 2.161906 0.571093 0.000000 9 1 0 -0.009020 1.742545 0.871874 10 1 0 -0.009020 1.742545 -0.871874 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2880033 8.8320372 4.6549243 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.1786990829 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 1.84D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.779912 0.000000 0.000000 0.625889 Ang= 77.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.496932660 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0089 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 7 -0.043982496 0.000000000 -0.034770340 2 6 -0.011922762 0.000000000 0.048623813 3 6 -0.041442570 0.000000000 0.041523349 4 7 0.044913864 -0.000000000 -0.043137381 5 6 0.042543632 -0.000000000 -0.009340953 6 1 -0.008899598 0.000000000 0.002998932 7 1 0.000345727 -0.000000000 -0.006668074 8 1 0.002825086 -0.000000000 -0.010533435 9 1 0.007809558 0.022988445 0.005652045 10 1 0.007809558 -0.022988445 0.005652045 ------------------------------------------------------------------- Cartesian Forces: Max 0.048623813 RMS 0.023353345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061786173 RMS 0.012932716 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-02 DEPred=-4.68D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2369D-01 Trust test= 9.10D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01950 0.02151 0.02315 0.03009 0.03120 Eigenvalues --- 0.06270 0.07972 0.08949 0.10084 0.15703 Eigenvalues --- 0.16000 0.16020 0.22753 0.27440 0.32237 Eigenvalues --- 0.32527 0.33218 0.33242 0.33386 0.41756 Eigenvalues --- 0.45185 0.54644 0.72167 0.73203 RFO step: Lambda=-8.76856768D-03 EMin= 1.94995856D-02 Quartic linear search produced a step of 0.62799. Iteration 1 RMS(Cart)= 0.03830639 RMS(Int)= 0.00135877 Iteration 2 RMS(Cart)= 0.00113696 RMS(Int)= 0.00020136 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00020135 ClnCor: largest displacement from symmetrization is 9.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69842 0.03048 0.04999 0.03308 0.08300 2.78142 R2 2.73885 0.03406 0.05918 0.03789 0.09710 2.83595 R3 2.02407 -0.02428 -0.04699 -0.05740 -0.10439 1.91969 R4 2.02407 -0.02428 -0.04699 -0.05740 -0.10439 1.91969 R5 2.54615 0.00120 0.00988 -0.00677 0.00304 2.54919 R6 2.06336 -0.00786 -0.01430 -0.01898 -0.03327 2.03009 R7 2.53388 0.06179 0.09114 0.01785 0.10902 2.64290 R8 2.06325 -0.00630 -0.01301 -0.01309 -0.02610 2.03715 R9 2.40401 -0.00052 0.00436 -0.00555 -0.00111 2.40290 R10 2.06482 -0.00640 -0.01379 -0.01273 -0.02651 2.03831 A1 1.78863 0.00598 0.06361 -0.05793 0.00531 1.79393 A2 1.94524 0.00004 -0.01047 0.03628 0.02560 1.97084 A3 1.94524 0.00004 -0.01047 0.03628 0.02560 1.97084 A4 1.94072 -0.00123 -0.01462 0.02068 0.00540 1.94612 A5 1.94072 -0.00123 -0.01462 0.02068 0.00540 1.94612 A6 1.90202 -0.00314 -0.00911 -0.05272 -0.06244 1.83958 A7 1.86325 -0.00568 -0.06021 0.03124 -0.02904 1.83421 A8 2.16447 -0.00496 0.01355 -0.06798 -0.05439 2.11008 A9 2.25546 0.01064 0.04666 0.03674 0.08344 2.33890 A10 1.93421 0.00547 0.03597 0.00571 0.04170 1.97591 A11 2.20075 -0.00045 -0.02084 0.02312 0.00227 2.20301 A12 2.14822 -0.00502 -0.01513 -0.02882 -0.04396 2.10426 A13 1.90982 -0.00631 0.00526 -0.03070 -0.02519 1.88463 A14 1.92887 0.00054 -0.04463 0.05169 0.00723 1.93610 A15 2.16300 -0.00736 0.00890 -0.07572 -0.06690 2.09610 A16 2.19131 0.00682 0.03573 0.02403 0.05967 2.25099 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 2.07698 0.00199 0.01377 0.00821 0.02212 2.09909 D4 -1.06461 0.00199 0.01377 0.00821 0.02212 -1.04250 D5 -2.07698 -0.00199 -0.01377 -0.00821 -0.02212 -2.09909 D6 1.06461 -0.00199 -0.01377 -0.00821 -0.02212 1.04250 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 -2.08015 -0.00287 -0.01680 -0.01932 -0.03591 -2.11606 D10 1.06144 -0.00287 -0.01680 -0.01932 -0.03591 1.02553 D11 2.08015 0.00287 0.01680 0.01932 0.03591 2.11606 D12 -1.06144 0.00287 0.01680 0.01932 0.03591 -1.02553 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061786 0.000450 NO RMS Force 0.012933 0.000300 NO Maximum Displacement 0.120541 0.001800 NO RMS Displacement 0.038033 0.001200 NO Predicted change in Energy=-9.141200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004385 0.000000 0.022562 2 6 0 -0.079770 0.000000 1.492017 3 6 0 1.200458 -0.000000 1.917151 4 7 0 2.128661 -0.000000 0.871009 5 6 0 1.484496 -0.000000 -0.225310 6 1 0 1.863837 -0.000000 -1.235028 7 1 0 1.530956 -0.000000 2.943250 8 1 0 -1.031614 0.000000 1.990074 9 1 0 -0.443847 -0.808086 -0.399390 10 1 0 -0.443847 0.808086 -0.399390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471863 0.000000 3 C 2.240549 1.348971 0.000000 4 N 2.287446 2.294083 1.398561 0.000000 5 C 1.500722 2.322959 2.161207 1.271559 0.000000 6 H 2.244793 3.348788 3.221228 2.122622 1.078625 7 H 3.295578 2.168067 1.078011 2.156718 3.168900 8 H 2.223600 1.074276 2.233263 3.352558 3.352422 9 H 1.015854 2.088774 2.953491 2.980724 2.098050 10 H 1.015854 2.088774 2.953491 2.980724 2.098050 6 7 8 9 10 6 H 0.000000 7 H 4.191518 0.000000 8 H 4.334158 2.734101 0.000000 9 H 2.583932 3.965614 2.589983 0.000000 10 H 2.583932 3.965614 2.589983 1.616173 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.136444 -0.000000 2 6 0 1.168833 0.241900 -0.000000 3 6 0 0.656184 -1.005863 0.000000 4 7 0 -0.742213 -1.027240 0.000000 5 6 0 -1.153193 0.176072 0.000000 6 1 0 -2.166026 0.547016 0.000000 7 1 0 1.218497 -1.925598 0.000000 8 1 0 2.167163 0.638646 -0.000000 9 1 0 -0.027544 1.751422 0.808086 10 1 0 -0.027544 1.751422 -0.808086 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9794351 8.5477070 4.4813478 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 169.8324491056 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000000 0.000000 -0.003375 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.507230876 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 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 7 0.002135179 -0.000000000 0.003822361 2 6 0.016683198 -0.000000000 0.003509004 3 6 -0.019398357 0.000000000 0.010522186 4 7 0.002197374 -0.000000000 -0.018035818 5 6 0.011248365 -0.000000000 0.010707037 6 1 -0.000064222 0.000000000 -0.003991022 7 1 0.002288653 -0.000000000 0.002626290 8 1 -0.004189893 0.000000000 0.000955367 9 1 -0.005450149 -0.013296551 -0.005057703 10 1 -0.005450148 0.013296551 -0.005057703 ------------------------------------------------------------------- Cartesian Forces: Max 0.019398357 RMS 0.007913724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015082676 RMS 0.004550200 Search for a local minimum. Step number 3 out of a maximum of 56 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= -1.03D-02 DEPred=-9.14D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 8.4853D-01 8.9032D-01 Trust test= 1.13D+00 RLast= 2.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01945 0.02219 0.02376 0.02996 0.03118 Eigenvalues --- 0.06074 0.07827 0.09100 0.10197 0.14647 Eigenvalues --- 0.16000 0.16023 0.23056 0.28311 0.32527 Eigenvalues --- 0.33168 0.33225 0.33360 0.35570 0.39197 Eigenvalues --- 0.44870 0.55526 0.62101 0.74205 RFO step: Lambda=-2.17937029D-03 EMin= 1.94488887D-02 Quartic linear search produced a step of -0.05426. Iteration 1 RMS(Cart)= 0.01094565 RMS(Int)= 0.00007721 Iteration 2 RMS(Cart)= 0.00006584 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 ClnCor: largest displacement from symmetrization is 9.05D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78142 0.00544 -0.00450 0.02247 0.01799 2.79941 R2 2.83595 0.00554 -0.00527 0.02517 0.01991 2.85586 R3 1.91969 0.01508 0.00566 0.02985 0.03552 1.95520 R4 1.91969 0.01508 0.00566 0.02985 0.03552 1.95520 R5 2.54919 -0.00861 -0.00016 -0.01330 -0.01345 2.53573 R6 2.03009 0.00416 0.00181 0.00740 0.00920 2.03929 R7 2.64290 0.01405 -0.00592 0.03376 0.02782 2.67072 R8 2.03715 0.00320 0.00142 0.00551 0.00693 2.04407 R9 2.40290 -0.00797 0.00006 -0.00978 -0.00974 2.39316 R10 2.03831 0.00371 0.00144 0.00693 0.00837 2.04667 A1 1.79393 -0.00190 -0.00029 -0.00749 -0.00776 1.78617 A2 1.97084 0.00011 -0.00139 -0.00017 -0.00158 1.96926 A3 1.97084 0.00011 -0.00139 -0.00017 -0.00158 1.96926 A4 1.94612 0.00025 -0.00029 -0.00156 -0.00186 1.94425 A5 1.94612 0.00025 -0.00029 -0.00156 -0.00186 1.94425 A6 1.83958 0.00116 0.00339 0.01031 0.01370 1.85328 A7 1.83421 0.00332 0.00158 0.00928 0.01090 1.84510 A8 2.11008 -0.00277 0.00295 -0.01956 -0.01663 2.09345 A9 2.33890 -0.00055 -0.00453 0.01028 0.00573 2.34463 A10 1.97591 -0.00342 -0.00226 -0.00722 -0.00948 1.96643 A11 2.20301 0.00311 -0.00012 0.01422 0.01410 2.21711 A12 2.10426 0.00031 0.00239 -0.00700 -0.00462 2.09964 A13 1.88463 0.00218 0.00137 0.00675 0.00807 1.89270 A14 1.93610 -0.00018 -0.00039 -0.00133 -0.00173 1.93437 A15 2.09610 -0.00140 0.00363 -0.01570 -0.01207 2.08403 A16 2.25099 0.00158 -0.00324 0.01703 0.01380 2.26478 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 2.09909 -0.00083 -0.00120 -0.00661 -0.00780 2.09129 D4 -1.04250 -0.00083 -0.00120 -0.00661 -0.00780 -1.05030 D5 -2.09909 0.00083 0.00120 0.00661 0.00780 -2.09129 D6 1.04250 0.00083 0.00120 0.00661 0.00780 1.05030 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 -2.11606 0.00089 0.00195 0.00546 0.00740 -2.10866 D10 1.02553 0.00089 0.00195 0.00546 0.00740 1.03293 D11 2.11606 -0.00089 -0.00195 -0.00546 -0.00740 2.10866 D12 -1.02553 -0.00089 -0.00195 -0.00546 -0.00740 -1.03293 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015083 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.036335 0.001800 NO RMS Displacement 0.010938 0.001200 NO Predicted change in Energy=-1.130506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002386 0.000000 0.019551 2 6 0 -0.074342 0.000000 1.498947 3 6 0 1.196781 -0.000000 1.928844 4 7 0 2.130548 -0.000000 0.867970 5 6 0 1.493474 -0.000000 -0.226527 6 1 0 1.864521 -0.000000 -1.244037 7 1 0 1.537237 -0.000000 2.955546 8 1 0 -1.036064 0.000000 1.988484 9 1 0 -0.450414 -0.827314 -0.405917 10 1 0 -0.450414 0.827314 -0.405917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481384 0.000000 3 C 2.252105 1.341852 0.000000 4 N 2.291046 2.293398 1.413285 0.000000 5 C 1.511257 2.331375 2.175695 1.266407 0.000000 6 H 2.250378 3.359040 3.242383 2.128695 1.083052 7 H 3.312979 2.172295 1.081678 2.170252 3.182374 8 H 2.225999 1.079145 2.233641 3.359015 3.362266 9 H 1.034649 2.110542 2.974695 2.994762 2.120219 10 H 1.034649 2.110542 2.974695 2.994762 2.120219 6 7 8 9 10 6 H 0.000000 7 H 4.212316 0.000000 8 H 4.343107 2.749016 0.000000 9 H 2.597271 3.991821 2.600113 0.000000 10 H 2.597271 3.991821 2.600113 1.654628 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.141904 -0.000000 2 6 0 1.170664 0.234134 -0.000000 3 6 0 0.666383 -1.009355 0.000000 4 7 0 -0.746827 -1.024000 0.000000 5 6 0 -1.159912 0.173141 0.000000 6 1 0 -2.172880 0.556415 0.000000 7 1 0 1.221777 -1.937560 0.000000 8 1 0 2.169365 0.642976 -0.000000 9 1 0 -0.026641 1.762662 0.827314 10 1 0 -0.026641 1.762662 -0.827314 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8687918 8.5163944 4.4500651 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 169.1366683603 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000391 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") (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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -226.508504854 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0097 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 7 -0.005551417 0.000000000 -0.002852132 2 6 0.005761427 -0.000000000 -0.001215963 3 6 -0.007984890 0.000000000 0.004515082 4 7 0.001856657 -0.000000000 -0.008382805 5 6 0.004594652 -0.000000000 0.006560715 6 1 -0.000153034 0.000000000 -0.000607337 7 1 0.001053941 -0.000000000 -0.000073239 8 1 -0.000691797 0.000000000 0.000145617 9 1 0.000557231 0.000201735 0.000955031 10 1 0.000557231 -0.000201735 0.000955031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008382805 RMS 0.003163211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104246 RMS 0.001334354 Search for a local minimum. Step number 4 out of a maximum of 56 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= -1.27D-03 DEPred=-1.13D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 1.4270D+00 2.3926D-01 Trust test= 1.13D+00 RLast= 7.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01946 0.02233 0.02385 0.02991 0.03117 Eigenvalues --- 0.06153 0.07698 0.09023 0.10110 0.13649 Eigenvalues --- 0.15998 0.16009 0.22999 0.26273 0.32527 Eigenvalues --- 0.33081 0.33241 0.33364 0.35187 0.42108 Eigenvalues --- 0.46906 0.54390 0.58546 0.73613 RFO step: Lambda=-2.34241527D-04 EMin= 1.94632850D-02 Quartic linear search produced a step of 0.18021. Iteration 1 RMS(Cart)= 0.00355854 RMS(Int)= 0.00001962 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 ClnCor: largest displacement from symmetrization is 5.66D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79941 -0.00046 0.00324 0.00159 0.00485 2.80426 R2 2.85586 0.00258 0.00359 0.01003 0.01363 2.86949 R3 1.95520 -0.00080 0.00640 -0.00787 -0.00147 1.95373 R4 1.95520 -0.00080 0.00640 -0.00787 -0.00147 1.95373 R5 2.53573 -0.00306 -0.00242 -0.00549 -0.00792 2.52781 R6 2.03929 0.00068 0.00166 0.00107 0.00273 2.04202 R7 2.67072 0.00510 0.00501 0.01217 0.01717 2.68789 R8 2.04407 0.00026 0.00125 -0.00024 0.00101 2.04509 R9 2.39316 -0.00481 -0.00175 -0.00727 -0.00903 2.38413 R10 2.04667 0.00052 0.00151 0.00062 0.00213 2.04880 A1 1.78617 -0.00145 -0.00140 -0.00690 -0.00829 1.77788 A2 1.96926 0.00008 -0.00029 -0.00243 -0.00273 1.96653 A3 1.96926 0.00008 -0.00029 -0.00243 -0.00273 1.96653 A4 1.94425 0.00049 -0.00034 0.00223 0.00185 1.94610 A5 1.94425 0.00049 -0.00034 0.00223 0.00185 1.94610 A6 1.85328 0.00031 0.00247 0.00692 0.00939 1.86267 A7 1.84510 0.00155 0.00196 0.00604 0.00803 1.85313 A8 2.09345 -0.00096 -0.00300 -0.00601 -0.00902 2.08444 A9 2.34463 -0.00058 0.00103 -0.00003 0.00099 2.34562 A10 1.96643 -0.00087 -0.00171 -0.00158 -0.00330 1.96313 A11 2.21711 0.00148 0.00254 0.00876 0.01131 2.22842 A12 2.09964 -0.00061 -0.00083 -0.00718 -0.00801 2.09163 A13 1.89270 -0.00058 0.00145 -0.00317 -0.00175 1.89095 A14 1.93437 0.00135 -0.00031 0.00561 0.00531 1.93968 A15 2.08403 -0.00104 -0.00217 -0.00683 -0.00900 2.07503 A16 2.26478 -0.00032 0.00249 0.00121 0.00370 2.26848 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 2.09129 -0.00026 -0.00141 -0.00275 -0.00414 2.08714 D4 -1.05030 -0.00026 -0.00141 -0.00275 -0.00414 -1.05445 D5 -2.09129 0.00026 0.00141 0.00275 0.00414 -2.08714 D6 1.05030 0.00026 0.00141 0.00275 0.00414 1.05445 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 -2.10866 0.00052 0.00133 0.00582 0.00716 -2.10150 D10 1.03293 0.00052 0.00133 0.00582 0.00716 1.04009 D11 2.10866 -0.00052 -0.00133 -0.00582 -0.00716 2.10150 D12 -1.03293 -0.00052 -0.00133 -0.00582 -0.00716 -1.04009 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.008520 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-1.424969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001294 0.000000 0.016439 2 6 0 -0.072330 0.000000 1.498688 3 6 0 1.193058 -0.000000 1.932428 4 7 0 2.133679 -0.000000 0.865485 5 6 0 1.497974 -0.000000 -0.224280 6 1 0 1.864674 -0.000000 -1.244563 7 1 0 1.541083 -0.000000 2.957154 8 1 0 -1.037818 0.000000 1.983975 9 1 0 -0.452656 -0.829596 -0.404191 10 1 0 -0.452656 0.829596 -0.404191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483950 0.000000 3 C 2.257762 1.337661 0.000000 4 N 2.297605 2.295086 1.422369 0.000000 5 C 1.518470 2.331196 2.178156 1.261628 0.000000 6 H 2.252102 3.358186 3.247205 2.127126 1.084180 7 H 3.320652 2.174908 1.082213 2.173994 3.181726 8 H 2.223866 1.080588 2.231471 3.362947 3.362534 9 H 1.033870 2.110409 2.975969 2.998238 2.127336 10 H 1.033870 2.110409 2.975969 2.998238 2.127336 6 7 8 9 10 6 H 0.000000 7 H 4.214159 0.000000 8 H 4.341419 2.756412 0.000000 9 H 2.600860 3.995230 2.594992 0.000000 10 H 2.600860 3.995230 2.594992 1.659192 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.146840 -0.000000 2 6 0 1.169388 0.233254 -0.000000 3 6 0 0.672141 -1.008552 0.000000 4 7 0 -0.750134 -1.024861 0.000000 5 6 0 -1.160895 0.168027 0.000000 6 1 0 -2.173243 0.556097 0.000000 7 1 0 1.221383 -1.941032 0.000000 8 1 0 2.167202 0.648028 -0.000000 9 1 0 -0.024104 1.763343 0.829596 10 1 0 -0.024104 1.763343 -0.829596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8535048 8.4844999 4.4380980 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 168.9532703136 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000372 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") (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') Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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) = -226.508669835 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0098 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 7 -0.001632230 0.000000000 0.000577381 2 6 0.000098765 -0.000000000 -0.002317833 3 6 -0.000994894 0.000000000 0.001809613 4 7 0.000420570 -0.000000000 -0.001209723 5 6 0.000942034 -0.000000000 0.000364000 6 1 -0.000058969 0.000000000 0.000176578 7 1 0.000177481 -0.000000000 -0.000332999 8 1 0.000427334 -0.000000000 0.000241600 9 1 0.000309955 0.000320198 0.000345692 10 1 0.000309955 -0.000320198 0.000345692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317833 RMS 0.000738436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296607 RMS 0.000340108 Search for a local minimum. Step number 5 out of a maximum of 56 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= -1.65D-04 DEPred=-1.42D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.4270D+00 1.1975D-01 Trust test= 1.16D+00 RLast= 3.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01947 0.02239 0.02388 0.02987 0.03114 Eigenvalues --- 0.06221 0.07338 0.08928 0.10031 0.13526 Eigenvalues --- 0.15850 0.16073 0.22228 0.25291 0.32527 Eigenvalues --- 0.33194 0.33321 0.33480 0.34876 0.41718 Eigenvalues --- 0.47737 0.55564 0.56654 0.72876 RFO step: Lambda=-1.23638303D-05 EMin= 1.94738398D-02 Quartic linear search produced a step of 0.16084. Iteration 1 RMS(Cart)= 0.00091089 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80426 -0.00130 0.00078 -0.00296 -0.00218 2.80208 R2 2.86949 0.00074 0.00219 0.00106 0.00326 2.87275 R3 1.95373 -0.00053 -0.00024 -0.00089 -0.00112 1.95261 R4 1.95373 -0.00053 -0.00024 -0.00089 -0.00112 1.95261 R5 2.52781 0.00000 -0.00127 0.00063 -0.00065 2.52717 R6 2.04202 -0.00027 0.00044 -0.00107 -0.00063 2.04138 R7 2.68789 0.00088 0.00276 0.00060 0.00336 2.69125 R8 2.04509 -0.00026 0.00016 -0.00087 -0.00071 2.04438 R9 2.38413 -0.00052 -0.00145 0.00013 -0.00133 2.38281 R10 2.04880 -0.00019 0.00034 -0.00073 -0.00038 2.04842 A1 1.77788 -0.00010 -0.00133 -0.00016 -0.00149 1.77639 A2 1.96653 -0.00003 -0.00044 -0.00029 -0.00073 1.96580 A3 1.96653 -0.00003 -0.00044 -0.00029 -0.00073 1.96580 A4 1.94610 0.00002 0.00030 -0.00024 0.00005 1.94615 A5 1.94610 0.00002 0.00030 -0.00024 0.00005 1.94615 A6 1.86267 0.00011 0.00151 0.00113 0.00264 1.86531 A7 1.85313 0.00056 0.00129 0.00159 0.00289 1.85602 A8 2.08444 0.00014 -0.00145 0.00231 0.00086 2.08529 A9 2.34562 -0.00069 0.00016 -0.00390 -0.00374 2.34188 A10 1.96313 -0.00038 -0.00053 -0.00139 -0.00192 1.96121 A11 2.22842 0.00047 0.00182 0.00179 0.00361 2.23203 A12 2.09163 -0.00009 -0.00129 -0.00040 -0.00169 2.08994 A13 1.89095 -0.00019 -0.00028 0.00027 -0.00002 1.89094 A14 1.93968 0.00011 0.00085 -0.00030 0.00055 1.94023 A15 2.07503 -0.00005 -0.00145 0.00046 -0.00098 2.07404 A16 2.26848 -0.00006 0.00059 -0.00016 0.00043 2.26891 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 2.08714 -0.00005 -0.00067 -0.00053 -0.00119 2.08595 D4 -1.05445 -0.00005 -0.00067 -0.00053 -0.00119 -1.05564 D5 -2.08714 0.00005 0.00067 0.00053 0.00119 -2.08595 D6 1.05445 0.00005 0.00067 0.00053 0.00119 1.05564 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 -2.10150 0.00008 0.00115 0.00055 0.00171 -2.09980 D10 1.04009 0.00008 0.00115 0.00055 0.00171 1.04179 D11 2.10150 -0.00008 -0.00115 -0.00055 -0.00171 2.09980 D12 -1.04009 -0.00008 -0.00115 -0.00055 -0.00171 -1.04179 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.003188 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-9.358648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002405 0.000000 0.015847 2 6 0 -0.072229 0.000000 1.497001 3 6 0 1.191919 -0.000000 1.933293 4 7 0 2.133910 -0.000000 0.865187 5 6 0 1.498737 -0.000000 -0.224075 6 1 0 1.865090 -0.000000 -1.244267 7 1 0 1.541366 -0.000000 2.957139 8 1 0 -1.036621 0.000000 1.983718 9 1 0 -0.453027 -0.829933 -0.403450 10 1 0 -0.453027 0.829933 -0.403450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.482799 0.000000 3 C 2.258984 1.337318 0.000000 4 N 2.298961 2.294829 1.424148 0.000000 5 C 1.520194 2.330244 2.179076 1.260926 0.000000 6 H 2.252871 3.356748 3.248084 2.126514 1.083978 7 H 3.321811 2.176165 1.081839 2.174253 3.181500 8 H 2.223088 1.080253 2.229111 3.362050 3.361903 9 H 1.033275 2.108438 2.975735 2.998411 2.128461 10 H 1.033275 2.108438 2.975735 2.998411 2.128461 6 7 8 9 10 6 H 0.000000 7 H 4.213860 0.000000 8 H 4.340486 2.755643 0.000000 9 H 2.601813 3.994991 2.593828 0.000000 10 H 2.601813 3.994991 2.593828 1.659866 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.147783 -0.000000 2 6 0 1.168032 0.234331 -0.000000 3 6 0 0.673887 -1.008344 0.000000 4 7 0 -0.750160 -1.025344 0.000000 5 6 0 -1.161230 0.166695 0.000000 6 1 0 -2.173396 0.554675 0.000000 7 1 0 1.221803 -1.941170 0.000000 8 1 0 2.166095 0.647630 -0.000000 9 1 0 -0.023755 1.762848 0.829933 10 1 0 -0.023755 1.762848 -0.829933 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8536822 8.4794848 4.4368578 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 168.9401266214 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000260 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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) = -226.508682077 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0097 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 7 -0.000496891 0.000000000 0.001055595 2 6 -0.000241975 0.000000000 -0.001415829 3 6 -0.000070347 0.000000000 0.000393757 4 7 0.000135800 -0.000000000 -0.000096065 5 6 0.000398284 -0.000000000 -0.000191185 6 1 -0.000018072 0.000000000 0.000031184 7 1 0.000033844 -0.000000000 -0.000051299 8 1 0.000109891 -0.000000000 0.000230637 9 1 0.000074733 0.000106940 0.000021603 10 1 0.000074733 -0.000106940 0.000021603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415829 RMS 0.000361131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917208 RMS 0.000169141 Search for a local minimum. Step number 6 out of a maximum of 56 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= -1.22D-05 DEPred=-9.36D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.4270D+00 3.0615D-02 Trust test= 1.31D+00 RLast= 1.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01948 0.02240 0.02386 0.02986 0.03113 Eigenvalues --- 0.06236 0.07361 0.09033 0.10017 0.12386 Eigenvalues --- 0.14182 0.16144 0.21976 0.25440 0.32527 Eigenvalues --- 0.33172 0.33351 0.33632 0.34332 0.39078 Eigenvalues --- 0.43601 0.55245 0.56336 0.74281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.62316118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45639 -0.45639 Iteration 1 RMS(Cart)= 0.00058335 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 8.22D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80208 -0.00092 -0.00099 -0.00206 -0.00305 2.79903 R2 2.87275 0.00040 0.00149 0.00040 0.00188 2.87463 R3 1.95261 -0.00013 -0.00051 0.00009 -0.00042 1.95219 R4 1.95261 -0.00013 -0.00051 0.00009 -0.00042 1.95219 R5 2.52717 0.00018 -0.00030 0.00039 0.00010 2.52726 R6 2.04138 0.00001 -0.00029 0.00035 0.00006 2.04144 R7 2.69125 0.00015 0.00153 -0.00043 0.00110 2.69236 R8 2.04438 -0.00004 -0.00032 0.00014 -0.00018 2.04420 R9 2.38281 -0.00002 -0.00061 0.00022 -0.00039 2.38242 R10 2.04842 -0.00004 -0.00017 0.00008 -0.00009 2.04833 A1 1.77639 0.00012 -0.00068 0.00054 -0.00014 1.77625 A2 1.96580 -0.00001 -0.00034 0.00041 0.00008 1.96587 A3 1.96580 -0.00001 -0.00034 0.00041 0.00008 1.96587 A4 1.94615 -0.00005 0.00002 -0.00036 -0.00034 1.94581 A5 1.94615 -0.00005 0.00002 -0.00036 -0.00034 1.94581 A6 1.86531 0.00001 0.00121 -0.00060 0.00060 1.86592 A7 1.85602 0.00013 0.00132 -0.00010 0.00122 1.85723 A8 2.08529 0.00020 0.00039 0.00154 0.00193 2.08723 A9 2.34188 -0.00033 -0.00171 -0.00144 -0.00315 2.33873 A10 1.96121 -0.00003 -0.00088 0.00025 -0.00063 1.96058 A11 2.23203 0.00006 0.00165 -0.00028 0.00137 2.23341 A12 2.08994 -0.00003 -0.00077 0.00003 -0.00074 2.08920 A13 1.89094 -0.00014 -0.00001 -0.00029 -0.00030 1.89063 A14 1.94023 -0.00008 0.00025 -0.00040 -0.00015 1.94008 A15 2.07404 0.00003 -0.00045 0.00024 -0.00021 2.07383 A16 2.26891 0.00005 0.00020 0.00016 0.00036 2.26927 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 2.08595 0.00000 -0.00054 0.00009 -0.00045 2.08550 D4 -1.05564 0.00000 -0.00054 0.00009 -0.00045 -1.05609 D5 -2.08595 -0.00000 0.00054 -0.00009 0.00045 -2.08550 D6 1.05564 -0.00000 0.00054 -0.00009 0.00045 1.05609 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 -2.09980 -0.00003 0.00078 -0.00063 0.00015 -2.09965 D10 1.04179 -0.00003 0.00078 -0.00063 0.00015 1.04195 D11 2.09980 0.00003 -0.00078 0.00063 -0.00015 2.09965 D12 -1.04179 0.00003 -0.00078 0.00063 -0.00015 -1.04195 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.002601 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.811670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002896 0.000000 0.016075 2 6 0 -0.072427 0.000000 1.495625 3 6 0 1.191301 -0.000000 1.933287 4 7 0 2.134148 -0.000000 0.865156 5 6 0 1.499228 -0.000000 -0.224017 6 1 0 1.865344 -0.000000 -1.244243 7 1 0 1.541026 -0.000000 2.956939 8 1 0 -1.035835 0.000000 1.984360 9 1 0 -0.453088 -0.829939 -0.403120 10 1 0 -0.453088 0.829939 -0.403120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481183 0.000000 3 C 2.258719 1.337370 0.000000 4 N 2.299543 2.294878 1.424733 0.000000 5 C 1.521191 2.329650 2.179169 1.260722 0.000000 6 H 2.253602 3.355866 3.248235 2.126458 1.083929 7 H 3.321503 2.176849 1.081744 2.174247 3.181231 8 H 2.222860 1.080285 2.227722 3.361757 3.362063 9 H 1.033052 2.106878 2.975167 2.998519 2.128947 10 H 1.033052 2.106878 2.975167 2.998519 2.128947 6 7 8 9 10 6 H 0.000000 7 H 4.213682 0.000000 8 H 4.340589 2.754292 0.000000 9 H 2.602194 3.994408 2.593926 0.000000 10 H 2.602194 3.994408 2.593926 1.659879 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.147847 0.000000 2 6 0 1.167061 0.235777 -0.000000 3 6 0 0.674824 -1.007710 -0.000000 4 7 0 -0.749792 -1.026023 -0.000000 5 6 0 -1.161530 0.165569 0.000000 6 1 0 -2.173752 0.553267 0.000000 7 1 0 1.222858 -1.940357 -0.000000 8 1 0 2.165814 0.647491 -0.000000 9 1 0 -0.024252 1.762509 0.829939 10 1 0 -0.024252 1.762509 -0.829939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8585102 8.4758738 4.4370822 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 168.9469363565 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000310 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") (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') Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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) = -226.508685599 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0097 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 7 -0.000079683 0.000000000 0.000666058 2 6 -0.000205645 0.000000000 -0.000415153 3 6 0.000208702 -0.000000000 -0.000042266 4 7 -0.000063423 0.000000000 0.000199382 5 6 0.000218379 -0.000000000 -0.000299054 6 1 -0.000033398 0.000000000 -0.000009008 7 1 -0.000040662 0.000000000 0.000025698 8 1 0.000036265 -0.000000000 0.000066255 9 1 -0.000020268 0.000001816 -0.000095955 10 1 -0.000020268 -0.000001816 -0.000095955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666058 RMS 0.000175055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312713 RMS 0.000072965 Search for a local minimum. Step number 7 out of a maximum of 56 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 7 DE= -3.52D-06 DEPred=-2.81D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-03 DXNew= 1.4270D+00 1.7608D-02 Trust test= 1.25D+00 RLast= 5.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01948 0.02240 0.02383 0.02986 0.03113 Eigenvalues --- 0.06239 0.07698 0.08701 0.10016 0.11056 Eigenvalues --- 0.13319 0.16393 0.21411 0.25574 0.32009 Eigenvalues --- 0.32527 0.33200 0.33361 0.34055 0.35737 Eigenvalues --- 0.46335 0.54822 0.56577 0.75520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.19128685D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79541 -1.10290 0.30749 Iteration 1 RMS(Cart)= 0.00035046 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79903 -0.00031 -0.00176 0.00005 -0.00171 2.79732 R2 2.87463 0.00019 0.00050 0.00037 0.00087 2.87550 R3 1.95219 0.00005 0.00001 0.00007 0.00008 1.95226 R4 1.95219 0.00005 0.00001 0.00007 0.00008 1.95226 R5 2.52726 0.00013 0.00028 -0.00000 0.00028 2.52754 R6 2.04144 -0.00000 0.00024 -0.00030 -0.00006 2.04139 R7 2.69236 -0.00007 -0.00016 0.00007 -0.00009 2.69227 R8 2.04420 0.00001 0.00008 -0.00008 -0.00000 2.04420 R9 2.38242 0.00012 0.00010 0.00005 0.00015 2.38257 R10 2.04833 -0.00000 0.00005 -0.00008 -0.00004 2.04829 A1 1.77625 0.00010 0.00035 0.00002 0.00037 1.77662 A2 1.96587 0.00002 0.00029 0.00040 0.00069 1.96656 A3 1.96587 0.00002 0.00029 0.00040 0.00069 1.96656 A4 1.94581 -0.00005 -0.00029 -0.00021 -0.00049 1.94531 A5 1.94581 -0.00005 -0.00029 -0.00021 -0.00049 1.94531 A6 1.86592 -0.00003 -0.00033 -0.00038 -0.00072 1.86520 A7 1.85723 -0.00000 0.00008 0.00016 0.00024 1.85748 A8 2.08723 0.00008 0.00127 -0.00019 0.00109 2.08831 A9 2.33873 -0.00008 -0.00135 0.00002 -0.00133 2.33740 A10 1.96058 0.00003 0.00009 -0.00023 -0.00014 1.96044 A11 2.23341 -0.00006 -0.00002 -0.00012 -0.00014 2.23326 A12 2.08920 0.00003 -0.00007 0.00035 0.00028 2.08948 A13 1.89063 -0.00000 -0.00023 0.00036 0.00012 1.89076 A14 1.94008 -0.00012 -0.00029 -0.00031 -0.00060 1.93948 A15 2.07383 0.00003 0.00014 -0.00021 -0.00007 2.07377 A16 2.26927 0.00010 0.00015 0.00052 0.00067 2.26994 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 2.08550 0.00001 0.00001 -0.00004 -0.00004 2.08547 D4 -1.05609 0.00001 0.00001 -0.00004 -0.00004 -1.05613 D5 -2.08550 -0.00001 -0.00001 0.00004 0.00004 -2.08547 D6 1.05609 -0.00001 -0.00001 0.00004 0.00004 1.05613 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 -2.09965 -0.00005 -0.00040 -0.00038 -0.00079 -2.10043 D10 1.04195 -0.00005 -0.00040 -0.00038 -0.00079 1.04116 D11 2.09965 0.00005 0.00040 0.00038 0.00079 2.10043 D12 -1.04195 0.00005 0.00040 0.00038 0.00079 -1.04116 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-5.570279D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.5212 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.0331 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0331 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3374 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0803 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4247 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2607 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.7716 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 112.6362 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.6362 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4864 -DE/DX = -0.0001 ! ! A5 A(5,1,10) 111.4864 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 106.9093 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4117 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.5892 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 133.9991 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 112.3328 -DE/DX = 0.0 ! ! A11 A(2,3,7) 127.9648 -DE/DX = -0.0001 ! ! A12 A(4,3,7) 119.7025 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.3254 -DE/DX = 0.0 ! ! A14 A(1,5,4) 111.1585 -DE/DX = -0.0001 ! ! A15 A(1,5,6) 118.8219 -DE/DX = 0.0 ! ! A16 A(4,5,6) 130.0196 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 119.4904 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -60.5096 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -119.4904 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 60.5096 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -120.3009 -DE/DX = -0.0001 ! ! D10 D(9,1,5,6) 59.6991 -DE/DX = -0.0001 ! ! D11 D(10,1,5,4) 120.3009 -DE/DX = 0.0001 ! ! D12 D(10,1,5,6) -59.6991 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002896 0.000000 0.016075 2 6 0 -0.072427 0.000000 1.495625 3 6 0 1.191301 -0.000000 1.933287 4 7 0 2.134148 -0.000000 0.865156 5 6 0 1.499228 -0.000000 -0.224017 6 1 0 1.865344 -0.000000 -1.244243 7 1 0 1.541026 -0.000000 2.956939 8 1 0 -1.035835 0.000000 1.984360 9 1 0 -0.453088 -0.829939 -0.403120 10 1 0 -0.453088 0.829939 -0.403120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481183 0.000000 3 C 2.258719 1.337370 0.000000 4 N 2.299543 2.294878 1.424733 0.000000 5 C 1.521191 2.329650 2.179169 1.260722 0.000000 6 H 2.253602 3.355866 3.248235 2.126458 1.083929 7 H 3.321503 2.176849 1.081744 2.174247 3.181231 8 H 2.222860 1.080285 2.227722 3.361757 3.362063 9 H 1.033052 2.106878 2.975167 2.998519 2.128947 10 H 1.033052 2.106878 2.975167 2.998519 2.128947 6 7 8 9 10 6 H 0.000000 7 H 4.213682 0.000000 8 H 4.340589 2.754292 0.000000 9 H 2.602194 3.994408 2.593926 0.000000 10 H 2.602194 3.994408 2.593926 1.659879 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.147847 -0.000000 2 6 0 1.167061 0.235777 0.000000 3 6 0 0.674824 -1.007710 0.000000 4 7 0 -0.749792 -1.026023 0.000000 5 6 0 -1.161530 0.165569 -0.000000 6 1 0 -2.173752 0.553267 -0.000000 7 1 0 1.222858 -1.940357 0.000000 8 1 0 2.165814 0.647491 0.000000 9 1 0 -0.024252 1.762509 0.829939 10 1 0 -0.024252 1.762509 -0.829939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8585102 8.4758738 4.4370822 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.68912 -14.56957 -10.49635 -10.45612 -10.44477 Alpha occ. eigenvalues -- -1.26247 -1.14382 -0.98660 -0.85705 -0.82243 Alpha occ. eigenvalues -- -0.81224 -0.78278 -0.68565 -0.66339 -0.63767 Alpha occ. eigenvalues -- -0.59333 -0.50538 -0.48163 Alpha virt. eigenvalues -- -0.26647 -0.16724 -0.15976 -0.11011 -0.10276 Alpha virt. eigenvalues -- -0.08211 -0.05220 -0.03535 0.00143 0.06714 Alpha virt. eigenvalues -- 0.14043 0.19637 0.29473 0.30723 0.35712 Alpha virt. eigenvalues -- 0.37180 0.37917 0.40694 0.42915 0.44741 Alpha virt. eigenvalues -- 0.45475 0.53706 0.54331 0.58340 0.60319 Alpha virt. eigenvalues -- 0.61508 0.62438 0.63036 0.64630 0.67218 Alpha virt. eigenvalues -- 0.71298 0.77940 0.85506 0.96077 1.07752 Alpha virt. eigenvalues -- 1.09796 1.14944 1.23654 1.26023 1.28716 Alpha virt. eigenvalues -- 1.30269 1.35339 1.54743 1.62730 1.70970 Alpha virt. eigenvalues -- 1.76367 1.78948 1.81490 1.83780 1.94979 Alpha virt. eigenvalues -- 2.03348 2.06741 2.12488 2.16814 2.26685 Alpha virt. eigenvalues -- 2.31828 2.32166 2.41732 2.47155 2.55491 Alpha virt. eigenvalues -- 2.71460 2.80746 3.61266 3.72886 3.87728 Alpha virt. eigenvalues -- 3.96355 4.12726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.947136 0.237263 -0.072464 -0.072953 0.153804 -0.048317 2 C 0.237263 5.019768 0.604086 -0.036172 -0.102659 0.002248 3 C -0.072464 0.604086 4.741134 0.351257 -0.053217 0.004876 4 N -0.072953 -0.036172 0.351257 6.536198 0.561716 -0.028091 5 C 0.153804 -0.102659 -0.053217 0.561716 4.842295 0.377397 6 H -0.048317 0.002248 0.004876 -0.028091 0.377397 0.413847 7 H 0.003106 -0.046753 0.384228 -0.034887 0.006158 -0.000079 8 H -0.033856 0.364184 -0.013993 0.002905 0.003175 -0.000015 9 H 0.285326 -0.016193 0.000767 0.001023 -0.007324 0.001103 10 H 0.285326 -0.016193 0.000767 0.001023 -0.007324 0.001103 7 8 9 10 1 N 0.003106 -0.033856 0.285326 0.285326 2 C -0.046753 0.364184 -0.016193 -0.016193 3 C 0.384228 -0.013993 0.000767 0.000767 4 N -0.034887 0.002905 0.001023 0.001023 5 C 0.006158 0.003175 -0.007324 -0.007324 6 H -0.000079 -0.000015 0.001103 0.001103 7 H 0.432459 -0.000112 -0.000057 -0.000057 8 H -0.000112 0.410859 0.000514 0.000514 9 H -0.000057 0.000514 0.300534 -0.015533 10 H -0.000057 0.000514 -0.015533 0.300534 Mulliken charges: 1 1 N -0.684371 2 C -0.009577 3 C 0.052559 4 N -0.282018 5 C 0.225981 6 H 0.275928 7 H 0.255993 8 H 0.265824 9 H 0.449841 10 H 0.449841 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.215310 2 C 0.256247 3 C 0.308552 4 N -0.282018 5 C 0.501908 Electronic spatial extent (au): = 293.5618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8759 Y= 4.9158 Z= -0.0000 Tot= 4.9932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6110 YY= -16.8583 ZZ= -26.4277 XY= -3.6910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3547 YY= 4.1073 ZZ= -5.4620 XY= -3.6910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4243 YYY= 15.9743 ZZZ= -0.0000 XYY= 6.5944 XXY= 5.9919 XXZ= -0.0000 XZZ= -1.1534 YZZ= 6.2342 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6021 YYYY= -124.1206 ZZZZ= -27.5386 XXXY= -4.2038 XXXZ= -0.0000 YYYX= -13.1515 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.2745 XXZZ= -36.9416 YYZZ= -24.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1439 N-N= 1.689469363565D+02 E-N=-8.550712504534D+02 KE= 2.243239689359D+02 Symmetry A' KE= 2.163978303196D+02 Symmetry A" KE= 7.926138616345D+00 B after Tr= -0.019464 -0.000000 -0.013858 Rot= 0.999999 -0.000000 0.001068 -0.000000 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,3,B6,4,A5,5,D4,0 H,2,B7,3,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.48118289 B2=1.33736965 B3=1.42473304 B4=1.52119098 B5=1.08392948 B6=1.08174439 B7=1.08028527 B8=1.03305205 B9=1.03305205 A1=106.41170677 A2=112.33276238 A3=101.77164761 A4=118.82193596 A5=119.70248529 A6=133.99910357 A7=112.63622151 A8=112.63622151 D1=0. D2=0. D3=180. D4=180. D5=180. D6=119.49040659 D7=-119.49040659 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H5N2(1+)\BESSELMAN\02-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H5N2(+1) proto nated imidazole\\1,1\N,-0.0028963268,0.0000000022,0.0160752169\C,-0.07 24268994,0.0000000024,1.4956252292\C,1.1913014684,-0.0000000056,1.9332 874301\N,2.1341483137,-0.0000000113,0.8651563178\C,1.499228158,-0.0000 000071,-0.2240165065\H,1.8653438386,-0.0000000092,-1.2442431643\H,1.54 10264162,-0.000000008,2.9569394193\H,-1.0358346799,0.0000000083,1.9843 600423\H,-0.4530881512,-0.8299392919,-0.403120005\H,-0.4530881408,0.82 99393022,-0.4031200046\\Version=ES64L-G16RevC.01\State=1-A'\HF=-226.50 86856\RMSD=7.726e-09\RMSF=1.751e-04\Dipole=-1.6909769,0.,-0.9998862\Qu adrupole=-0.5298119,-4.0608591,4.590671,0.,1.4222428,0.\PG=CS [SG(C3H3 N2),X(H2)]\\@ The archive entry for this job was punched. ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 4 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:31:56 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.chk" ------------------------------- C3H5N2(+1) protonated imidazole ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0028963268,0.0000000022,0.0160752169 C,0,-0.0724268994,0.0000000024,1.4956252292 C,0,1.1913014684,-0.0000000056,1.9332874301 N,0,2.1341483137,-0.0000000113,0.8651563178 C,0,1.499228158,-0.0000000071,-0.2240165065 H,0,1.8653438386,-0.0000000092,-1.2442431643 H,0,1.5410264162,-0.000000008,2.9569394193 H,0,-1.0358346799,0.0000000083,1.9843600423 H,0,-0.4530881512,-0.8299392919,-0.403120005 H,0,-0.4530881408,0.8299393022,-0.4031200046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5212 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0331 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0331 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3374 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0803 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4247 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2607 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.7716 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 112.6362 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 112.6362 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 111.4864 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 111.4864 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.9093 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.4117 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.5892 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 133.9991 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3328 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 127.9648 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 119.7025 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.3254 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 111.1585 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 118.8219 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 130.0196 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 119.4904 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -60.5096 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -119.4904 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 60.5096 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,4) -120.3009 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) 59.6991 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,4) 120.3009 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,6) -59.6991 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 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 7 0 -0.002896 0.000000 0.016075 2 6 0 -0.072427 0.000000 1.495625 3 6 0 1.191301 -0.000000 1.933287 4 7 0 2.134148 -0.000000 0.865156 5 6 0 1.499228 -0.000000 -0.224017 6 1 0 1.865344 -0.000000 -1.244243 7 1 0 1.541026 -0.000000 2.956939 8 1 0 -1.035835 0.000000 1.984360 9 1 0 -0.453088 -0.829939 -0.403120 10 1 0 -0.453088 0.829939 -0.403120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481183 0.000000 3 C 2.258719 1.337370 0.000000 4 N 2.299543 2.294878 1.424733 0.000000 5 C 1.521191 2.329650 2.179169 1.260722 0.000000 6 H 2.253602 3.355866 3.248235 2.126458 1.083929 7 H 3.321503 2.176849 1.081744 2.174247 3.181231 8 H 2.222860 1.080285 2.227722 3.361757 3.362063 9 H 1.033052 2.106878 2.975167 2.998519 2.128947 10 H 1.033052 2.106878 2.975167 2.998519 2.128947 6 7 8 9 10 6 H 0.000000 7 H 4.213682 0.000000 8 H 4.340589 2.754292 0.000000 9 H 2.602194 3.994408 2.593926 0.000000 10 H 2.602194 3.994408 2.593926 1.659879 0.000000 Stoichiometry C3H5N2(1+) Framework group CS[SG(C3H3N2),X(H2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.147847 -0.000000 2 6 0 1.167061 0.235777 0.000000 3 6 0 0.674824 -1.007710 0.000000 4 7 0 -0.749792 -1.026023 0.000000 5 6 0 -1.161530 0.165569 -0.000000 6 1 0 -2.173752 0.553267 -0.000000 7 1 0 1.222858 -1.940357 0.000000 8 1 0 2.165814 0.647491 0.000000 9 1 0 -0.024252 1.762509 0.829939 10 1 0 -0.024252 1.762509 -0.829939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8585102 8.4758738 4.4370822 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 168.9469363565 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+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= 85 RedAO= T EigKep= 2.05D-03 NBF= 63 22 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 63 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/556646/Gau-10538.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") (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') Keep R1 ints in memory in symmetry-blocked form, NReq=17610912. 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) = -226.508685599 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 85 NOA= 18 NOB= 18 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=17578501. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 4.02D-15 3.33D-09 XBig12= 4.53D+01 4.60D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.02D-15 3.33D-09 XBig12= 1.15D+01 8.03D-01. 30 vectors produced by pass 2 Test12= 4.02D-15 3.33D-09 XBig12= 9.40D-02 6.11D-02. 30 vectors produced by pass 3 Test12= 4.02D-15 3.33D-09 XBig12= 2.14D-04 2.59D-03. 30 vectors produced by pass 4 Test12= 4.02D-15 3.33D-09 XBig12= 2.62D-07 1.03D-04. 19 vectors produced by pass 5 Test12= 4.02D-15 3.33D-09 XBig12= 2.06D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 4.02D-15 3.33D-09 XBig12= 1.19D-13 7.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 172 with 30 vectors. Isotropic polarizability for W= 0.000000 35.86 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.68912 -14.56957 -10.49635 -10.45612 -10.44477 Alpha occ. eigenvalues -- -1.26247 -1.14382 -0.98660 -0.85705 -0.82243 Alpha occ. eigenvalues -- -0.81224 -0.78278 -0.68565 -0.66339 -0.63767 Alpha occ. eigenvalues -- -0.59333 -0.50538 -0.48163 Alpha virt. eigenvalues -- -0.26647 -0.16724 -0.15976 -0.11011 -0.10276 Alpha virt. eigenvalues -- -0.08211 -0.05220 -0.03535 0.00143 0.06714 Alpha virt. eigenvalues -- 0.14043 0.19637 0.29473 0.30723 0.35712 Alpha virt. eigenvalues -- 0.37180 0.37917 0.40694 0.42915 0.44741 Alpha virt. eigenvalues -- 0.45475 0.53706 0.54331 0.58340 0.60319 Alpha virt. eigenvalues -- 0.61508 0.62438 0.63036 0.64630 0.67218 Alpha virt. eigenvalues -- 0.71298 0.77940 0.85506 0.96077 1.07752 Alpha virt. eigenvalues -- 1.09796 1.14944 1.23654 1.26023 1.28716 Alpha virt. eigenvalues -- 1.30269 1.35339 1.54743 1.62730 1.70970 Alpha virt. eigenvalues -- 1.76367 1.78948 1.81490 1.83780 1.94979 Alpha virt. eigenvalues -- 2.03348 2.06741 2.12488 2.16814 2.26685 Alpha virt. eigenvalues -- 2.31828 2.32166 2.41732 2.47155 2.55491 Alpha virt. eigenvalues -- 2.71460 2.80746 3.61266 3.72886 3.87728 Alpha virt. eigenvalues -- 3.96355 4.12726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.947136 0.237263 -0.072464 -0.072953 0.153804 -0.048317 2 C 0.237263 5.019768 0.604086 -0.036172 -0.102659 0.002248 3 C -0.072464 0.604086 4.741133 0.351257 -0.053217 0.004876 4 N -0.072953 -0.036172 0.351257 6.536199 0.561716 -0.028091 5 C 0.153804 -0.102659 -0.053217 0.561716 4.842294 0.377397 6 H -0.048317 0.002248 0.004876 -0.028091 0.377397 0.413847 7 H 0.003106 -0.046753 0.384228 -0.034887 0.006158 -0.000079 8 H -0.033856 0.364184 -0.013993 0.002905 0.003175 -0.000015 9 H 0.285326 -0.016193 0.000767 0.001023 -0.007324 0.001103 10 H 0.285326 -0.016193 0.000767 0.001023 -0.007324 0.001103 7 8 9 10 1 N 0.003106 -0.033856 0.285326 0.285326 2 C -0.046753 0.364184 -0.016193 -0.016193 3 C 0.384228 -0.013993 0.000767 0.000767 4 N -0.034887 0.002905 0.001023 0.001023 5 C 0.006158 0.003175 -0.007324 -0.007324 6 H -0.000079 -0.000015 0.001103 0.001103 7 H 0.432459 -0.000112 -0.000057 -0.000057 8 H -0.000112 0.410859 0.000514 0.000514 9 H -0.000057 0.000514 0.300534 -0.015533 10 H -0.000057 0.000514 -0.015533 0.300534 Mulliken charges: 1 1 N -0.684371 2 C -0.009577 3 C 0.052559 4 N -0.282018 5 C 0.225981 6 H 0.275928 7 H 0.255993 8 H 0.265824 9 H 0.449841 10 H 0.449841 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.215310 2 C 0.256247 3 C 0.308552 4 N -0.282018 5 C 0.501909 APT charges: 1 1 N -0.318321 2 C 0.021612 3 C 0.223735 4 N -0.280952 5 C 0.351999 6 H 0.145328 7 H 0.141002 8 H 0.159624 9 H 0.277987 10 H 0.277987 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.237653 2 C 0.181236 3 C 0.364736 4 N -0.280952 5 C 0.497327 Electronic spatial extent (au): = 293.5618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8759 Y= 4.9158 Z= -0.0000 Tot= 4.9932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6110 YY= -16.8583 ZZ= -26.4277 XY= -3.6910 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3547 YY= 4.1073 ZZ= -5.4620 XY= -3.6910 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4244 YYY= 15.9743 ZZZ= -0.0000 XYY= 6.5944 XXY= 5.9919 XXZ= -0.0000 XZZ= -1.1534 YZZ= 6.2342 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6021 YYYY= -124.1206 ZZZZ= -27.5386 XXXY= -4.2038 XXXZ= 0.0000 YYYX= -13.1515 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -51.2745 XXZZ= -36.9416 YYZZ= -24.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1439 N-N= 1.689469363565D+02 E-N=-8.550712478593D+02 KE= 2.243239682885D+02 Symmetry A' KE= 2.163978297984D+02 Symmetry A" KE= 7.926138490109D+00 Exact polarizability: 43.426 -0.652 44.083 -0.000 -0.000 20.075 Approx polarizability: 65.430 1.806 77.147 -0.000 -0.000 29.956 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 --- -8.3547 -5.9291 -0.0009 -0.0009 -0.0008 4.6215 Low frequencies --- 388.0055 544.9785 719.3819 Diagonal vibrational polarizability: 2.9374465 2.9161057 8.8005295 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 -- 388.0054 544.9784 719.3819 Red. masses -- 1.7548 3.3920 1.1459 Frc consts -- 0.1557 0.5936 0.3494 IR Inten -- 15.2980 14.1360 57.2312 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 -0.00 -0.00 -0.02 -0.00 -0.00 -0.05 2 6 -0.00 0.00 0.16 0.00 -0.00 0.16 0.00 -0.00 -0.07 3 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.23 0.00 -0.00 -0.06 4 7 -0.00 -0.00 -0.07 0.00 0.00 0.29 0.00 0.00 0.03 5 6 0.00 -0.00 0.14 0.00 0.00 -0.19 0.00 0.00 0.03 6 1 0.00 0.00 0.28 0.00 0.00 -0.15 0.00 0.00 0.04 7 1 0.00 0.00 -0.21 -0.00 -0.00 -0.73 -0.00 -0.00 0.22 8 1 -0.00 -0.00 0.26 0.00 0.00 0.05 -0.00 0.00 0.93 9 1 -0.00 0.44 -0.42 -0.33 -0.10 0.04 0.05 -0.16 0.07 10 1 0.00 -0.44 -0.42 0.33 0.10 0.04 -0.05 0.16 0.07 4 5 6 A" A' A' Frequencies -- 746.3378 750.7058 843.0390 Red. masses -- 1.1393 5.3852 5.2301 Frc consts -- 0.3739 1.7881 2.1901 IR Inten -- 27.5017 12.8802 11.8511 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.07 0.30 0.29 -0.00 -0.11 0.30 0.00 2 6 0.00 -0.00 0.05 -0.03 0.08 0.00 -0.17 -0.20 -0.00 3 6 0.00 -0.00 0.01 -0.08 0.09 0.00 0.08 -0.29 0.00 4 7 0.00 0.00 -0.02 -0.09 -0.20 -0.00 0.25 0.14 0.00 5 6 0.00 0.00 -0.05 -0.20 -0.28 -0.00 -0.07 0.01 -0.00 6 1 0.00 0.00 0.89 -0.15 -0.16 0.00 -0.24 -0.44 0.00 7 1 -0.00 -0.00 0.14 0.09 0.19 0.00 0.00 -0.35 -0.00 8 1 -0.00 0.00 -0.12 0.17 -0.41 -0.00 -0.17 -0.24 0.00 9 1 -0.13 -0.23 0.10 0.33 0.26 0.01 0.13 0.28 0.02 10 1 0.13 0.23 0.10 0.33 0.26 -0.01 0.13 0.28 -0.02 7 8 9 A' A" A' Frequencies -- 873.6913 943.9739 956.3128 Red. masses -- 5.6096 1.7784 3.4012 Frc consts -- 2.5229 0.9337 1.8327 IR Inten -- 10.4385 1.0300 1.6612 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.16 0.00 0.00 -0.00 -0.12 -0.16 0.18 -0.00 2 6 -0.28 0.04 -0.00 -0.00 0.00 0.14 0.34 -0.10 0.00 3 6 -0.10 -0.06 0.00 0.00 -0.00 -0.12 -0.04 0.01 -0.00 4 7 -0.08 -0.21 0.00 0.00 0.00 -0.01 -0.09 -0.07 -0.00 5 6 0.48 0.05 -0.00 -0.00 0.00 0.14 0.06 -0.02 0.00 6 1 0.55 0.16 0.00 0.00 0.00 -0.46 0.00 -0.16 -0.00 7 1 0.24 0.14 -0.00 0.00 0.00 0.53 -0.25 -0.12 0.00 8 1 -0.23 -0.12 0.00 -0.00 0.00 -0.36 0.42 -0.23 -0.00 9 1 -0.21 0.12 0.03 0.01 -0.36 0.15 -0.46 0.16 0.01 10 1 -0.21 0.12 -0.03 -0.01 0.36 0.15 -0.46 0.16 -0.01 10 11 12 A" A' A' Frequencies -- 966.1580 1045.5375 1157.8497 Red. masses -- 1.5078 3.6448 1.1254 Frc consts -- 0.8293 2.3475 0.8889 IR Inten -- 4.9680 19.2101 3.7387 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.11 -0.02 0.07 -0.00 0.03 0.02 -0.00 2 6 0.00 -0.00 -0.01 0.02 0.00 0.00 0.03 0.04 0.00 3 6 0.00 -0.00 -0.14 0.33 -0.16 -0.00 -0.05 -0.03 -0.00 4 7 -0.00 0.00 0.05 -0.26 -0.06 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 -0.09 -0.07 0.06 -0.00 0.03 -0.03 -0.00 6 1 0.00 0.00 0.14 0.03 0.37 0.00 -0.01 -0.15 0.00 7 1 -0.00 -0.00 0.85 0.48 -0.10 -0.00 -0.55 -0.32 -0.00 8 1 0.00 0.00 -0.11 -0.20 0.56 -0.00 -0.23 0.70 -0.00 9 1 0.03 0.30 -0.11 0.14 0.08 -0.00 0.11 0.03 0.00 10 1 -0.03 -0.30 -0.11 0.14 0.08 0.00 0.11 0.03 -0.00 13 14 15 A" A' A' Frequencies -- 1175.4119 1235.3908 1301.4705 Red. masses -- 1.1112 1.2262 1.3372 Frc consts -- 0.9045 1.1026 1.3345 IR Inten -- 0.0242 65.1181 49.0850 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.02 0.06 0.01 -0.00 -0.13 0.01 0.00 2 6 0.00 -0.00 0.07 -0.04 0.05 0.00 0.02 -0.00 -0.00 3 6 0.00 0.00 -0.01 0.05 -0.05 -0.00 -0.00 0.04 0.00 4 7 -0.00 -0.00 0.02 0.04 0.02 0.00 0.05 -0.06 -0.00 5 6 0.00 0.00 -0.06 -0.05 -0.05 -0.00 -0.01 -0.03 0.00 6 1 -0.00 -0.00 0.08 0.20 0.60 0.00 0.24 0.61 -0.00 7 1 0.00 0.00 -0.11 -0.33 -0.27 -0.00 -0.21 -0.07 0.00 8 1 0.00 -0.00 -0.02 0.03 -0.12 -0.00 0.08 -0.16 0.00 9 1 0.69 -0.04 0.03 -0.44 -0.02 0.01 0.48 0.05 -0.01 10 1 -0.69 0.04 0.03 -0.44 -0.02 -0.01 0.48 0.05 0.01 16 17 18 A' A' A' Frequencies -- 1341.3411 1612.9228 1638.7737 Red. masses -- 1.4845 1.4903 2.3130 Frc consts -- 1.5737 2.2843 3.6598 IR Inten -- 9.5331 73.5334 16.4168 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 -0.00 0.00 -0.08 0.00 -0.02 0.04 -0.00 2 6 0.06 -0.10 0.00 0.03 0.12 -0.00 0.06 0.22 0.00 3 6 -0.14 -0.03 -0.00 -0.05 -0.11 -0.00 -0.09 -0.19 -0.00 4 7 0.08 -0.01 0.00 0.03 -0.04 -0.00 0.04 -0.06 0.00 5 6 -0.05 -0.01 -0.00 -0.02 0.06 -0.00 -0.04 0.10 0.00 6 1 0.12 0.44 0.00 -0.06 -0.02 0.00 -0.11 -0.02 -0.00 7 1 0.53 0.36 -0.00 0.12 -0.04 -0.00 0.22 -0.06 0.00 8 1 -0.20 0.53 -0.00 0.13 -0.08 0.00 0.26 -0.14 -0.00 9 1 -0.11 0.02 0.00 -0.00 0.53 -0.42 0.10 -0.47 0.37 10 1 -0.11 0.02 -0.00 -0.00 0.53 0.42 0.10 -0.47 -0.37 19 20 21 A' A' A' Frequencies -- 1695.6868 3278.6248 3291.1009 Red. masses -- 6.8120 1.1037 1.0929 Frc consts -- 11.5404 6.9899 6.9747 IR Inten -- 37.3613 27.3596 22.1073 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.17 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.00 3 6 0.09 0.18 -0.00 0.00 0.00 0.00 0.04 -0.07 0.00 4 7 0.16 -0.40 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 6 -0.17 0.45 -0.00 -0.08 0.04 0.00 -0.00 0.00 0.00 6 1 -0.46 -0.04 -0.00 0.93 -0.36 0.00 0.00 0.00 -0.00 7 1 -0.40 -0.07 0.00 0.02 -0.03 -0.00 -0.44 0.76 -0.00 8 1 -0.19 0.01 -0.00 0.05 0.02 0.00 0.44 0.18 -0.00 9 1 -0.20 -0.03 0.03 -0.01 0.00 0.01 -0.00 0.01 0.01 10 1 -0.20 -0.03 -0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.01 22 23 24 A' A' A" Frequencies -- 3313.9369 3352.4255 3408.3203 Red. masses -- 1.1103 1.0525 1.0942 Frc consts -- 7.1843 6.9692 7.4894 IR Inten -- 19.4745 128.7315 131.8711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.08 2 6 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 -0.05 0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 7 1 0.23 -0.41 0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.00 8 1 0.81 0.34 -0.00 0.04 0.02 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.02 -0.03 -0.02 0.40 0.58 -0.01 0.42 0.56 10 1 -0.00 -0.02 0.03 -0.02 0.40 -0.58 0.01 -0.42 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 69.04527 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 203.729652 212.926862 406.740536 X 0.679142 0.734007 0.000000 Y 0.734007 -0.679142 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42514 0.40678 0.21295 Rotational constants (GHZ): 8.85851 8.47587 4.43708 Zero-point vibrational energy 218805.2 (Joules/Mol) 52.29570 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.25 784.10 1035.03 1073.81 1080.10 (Kelvin) 1212.95 1257.05 1358.17 1375.92 1390.09 1504.30 1665.89 1691.16 1777.45 1872.53 1929.89 2320.64 2357.83 2439.72 4717.21 4735.16 4768.02 4823.39 4903.81 Zero-point correction= 0.083339 (Hartree/Particle) Thermal correction to Energy= 0.087350 Thermal correction to Enthalpy= 0.088294 Thermal correction to Gibbs Free Energy= 0.056796 Sum of electronic and zero-point Energies= -226.425347 Sum of electronic and thermal Energies= -226.421336 Sum of electronic and thermal Enthalpies= -226.420392 Sum of electronic and thermal Free Energies= -226.451890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.813 14.663 66.293 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.614 Rotational 0.889 2.981 24.382 Vibrational 53.035 8.701 3.297 Vibration 1 0.756 1.496 1.008 Vibration 2 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.751170D-26 -26.124262 -60.153336 Total V=0 0.161718D+13 12.208758 28.111704 Vib (Bot) 0.700546D-38 -38.154563 -87.854128 Vib (Bot) 1 0.463361D+00 -0.334080 -0.769248 Vib (Bot) 2 0.289347D+00 -0.538582 -1.240130 Vib (V=0) 0.150819D+01 0.178456 0.410911 Vib (V=0) 1 0.118169D+01 0.072504 0.166947 Vib (V=0) 2 0.107769D+01 0.032492 0.074816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225504D+08 7.353155 16.931265 Rotational 0.475496D+05 4.677147 10.769528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000079658 0.000000000 0.000666058 2 6 -0.000205572 0.000000000 -0.000415126 3 6 0.000208672 -0.000000000 -0.000042311 4 7 -0.000063499 0.000000000 0.000199376 5 6 0.000218408 -0.000000000 -0.000299040 6 1 -0.000033403 0.000000000 -0.000008994 7 1 -0.000040659 0.000000000 0.000025694 8 1 0.000036256 -0.000000000 0.000066255 9 1 -0.000020272 0.000001824 -0.000095956 10 1 -0.000020272 -0.000001824 -0.000095956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666058 RMS 0.000175050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312709 RMS 0.000072961 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 --- 0.00771 0.00955 0.01732 0.02586 0.04293 Eigenvalues --- 0.05655 0.06092 0.06474 0.07792 0.09117 Eigenvalues --- 0.10659 0.11099 0.16118 0.22483 0.23540 Eigenvalues --- 0.31081 0.37387 0.37634 0.38292 0.38410 Eigenvalues --- 0.40640 0.41141 0.54572 0.69778 Angle between quadratic step and forces= 33.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042286 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.93D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79903 -0.00031 0.00000 -0.00188 -0.00188 2.79715 R2 2.87463 0.00019 0.00000 0.00153 0.00153 2.87616 R3 1.95219 0.00005 0.00000 0.00016 0.00016 1.95234 R4 1.95219 0.00005 0.00000 0.00016 0.00016 1.95234 R5 2.52726 0.00013 0.00000 0.00037 0.00037 2.52763 R6 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R7 2.69236 -0.00007 0.00000 -0.00041 -0.00041 2.69195 R8 2.04420 0.00001 0.00000 0.00003 0.00003 2.04423 R9 2.38242 0.00012 0.00000 0.00008 0.00008 2.38250 R10 2.04833 -0.00000 0.00000 -0.00004 -0.00004 2.04829 A1 1.77625 0.00010 0.00000 0.00034 0.00034 1.77660 A2 1.96587 0.00002 0.00000 0.00090 0.00090 1.96677 A3 1.96587 0.00002 0.00000 0.00090 0.00090 1.96677 A4 1.94581 -0.00005 0.00000 -0.00060 -0.00060 1.94520 A5 1.94581 -0.00005 0.00000 -0.00060 -0.00060 1.94520 A6 1.86592 -0.00003 0.00000 -0.00089 -0.00089 1.86503 A7 1.85723 -0.00000 0.00000 0.00019 0.00019 1.85742 A8 2.08723 0.00008 0.00000 0.00109 0.00109 2.08832 A9 2.33873 -0.00008 0.00000 -0.00128 -0.00128 2.33745 A10 1.96058 0.00003 0.00000 0.00004 0.00004 1.96061 A11 2.23341 -0.00006 0.00000 -0.00047 -0.00047 2.23293 A12 2.08920 0.00003 0.00000 0.00044 0.00044 2.08964 A13 1.89063 -0.00000 0.00000 0.00023 0.00023 1.89086 A14 1.94008 -0.00012 0.00000 -0.00080 -0.00080 1.93929 A15 2.07383 0.00003 0.00000 -0.00024 -0.00024 2.07359 A16 2.26927 0.00010 0.00000 0.00104 0.00104 2.27031 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 2.08550 0.00001 0.00000 -0.00008 -0.00008 2.08542 D4 -1.05609 0.00001 0.00000 -0.00008 -0.00008 -1.05617 D5 -2.08550 -0.00001 0.00000 0.00008 0.00008 -2.08542 D6 1.05609 -0.00001 0.00000 0.00008 0.00008 1.05617 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 -2.09965 -0.00005 0.00000 -0.00097 -0.00097 -2.10062 D10 1.04195 -0.00005 0.00000 -0.00097 -0.00097 1.04098 D11 2.09965 0.00005 0.00000 0.00097 0.00097 2.10062 D12 -1.04195 0.00005 0.00000 0.00097 0.00097 -1.04098 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-8.789574D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.5212 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.0331 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0331 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3374 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0803 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4247 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2607 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.7716 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 112.6362 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.6362 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.4864 -DE/DX = -0.0001 ! ! A5 A(5,1,10) 111.4864 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 106.9093 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4117 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.5892 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 133.9991 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 112.3328 -DE/DX = 0.0 ! ! A11 A(2,3,7) 127.9648 -DE/DX = -0.0001 ! ! A12 A(4,3,7) 119.7025 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.3254 -DE/DX = 0.0 ! ! A14 A(1,5,4) 111.1585 -DE/DX = -0.0001 ! ! A15 A(1,5,6) 118.8219 -DE/DX = 0.0 ! ! A16 A(4,5,6) 130.0196 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 119.4904 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -60.5096 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -119.4904 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 60.5096 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -120.3009 -DE/DX = -0.0001 ! ! D10 D(9,1,5,6) 59.6991 -DE/DX = -0.0001 ! ! D11 D(10,1,5,4) 120.3009 -DE/DX = 0.0001 ! ! D12 D(10,1,5,6) -59.6991 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 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 0.196448D+01 0.499321D+01 0.166555D+02 x -0.169098D+01 -0.429803D+01 -0.143367D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.999886D+00 -0.254146D+01 -0.847739D+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 0.358611D+02 0.531407D+01 0.591270D+01 aniso 0.237134D+02 0.351397D+01 0.390982D+01 xx 0.431586D+02 0.639545D+01 0.711589D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.200747D+02 0.297476D+01 0.330987D+01 zx 0.422043D+00 0.625403D-01 0.695855D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.443501D+02 0.657201D+01 0.731235D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.02893426 -0.00000000 -0.01075051 6 -2.50249461 -0.00000002 -1.32073832 6 -1.99890704 -0.00000002 -3.79731956 7 0.64541562 -0.00000000 -4.30361443 6 1.80640804 0.00000001 -2.22322451 1 3.81808544 0.00000002 -1.83746646 1 -3.32763297 -0.00000002 -5.35078140 1 -4.22412911 -0.00000003 -0.22371261 1 0.21993011 1.56835797 1.12474403 1 0.21993013 -1.56835797 1.12474403 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.196448D+01 0.499321D+01 0.166555D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.196448D+01 0.499321D+01 0.166555D+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 0.358611D+02 0.531407D+01 0.591270D+01 aniso 0.237134D+02 0.351397D+01 0.390982D+01 xx 0.436717D+02 0.647147D+01 0.720048D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.200747D+02 0.297476D+01 0.330987D+01 zx 0.725405D+00 0.107494D+00 0.119603D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.438371D+02 0.649599D+01 0.722776D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H5N2(1+)\BESSELMAN\02-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C3H5N2(+1) protonated imidazole\\1,1\N,-0.0028963268,0.0000000 022,0.0160752169\C,-0.0724268994,0.0000000024,1.4956252292\C,1.1913014 684,-0.0000000056,1.9332874301\N,2.1341483137,-0.0000000113,0.86515631 78\C,1.499228158,-0.0000000071,-0.2240165065\H,1.8653438386,-0.0000000 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HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 2 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:32:10 2021.