Entering Link 1 = C:\G16W\l1.exe PID= 12124. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G16RevC.01 30-May-2019 13-May-2026 ****************************************** %mem=2GB %chk=D:\IR_IMIDA_A&B_OPT_ION.chk ---------------------------------------- # opt freq b3lyp/3-21g 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=5,11=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=5,11=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; -------------------------------- 1-methyl-imidazolium chloride a) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0.49741 -0.71343 0. H 0.22964 -1.75432 0. H -1.52778 0.1424 0. N 1.76553 -0.22024 0. N -0.36138 0.30485 0. C 3.00826 -1.0185 0. H 3.5931 -0.7926 0.89437 H 2.7428 -2.07674 0. H 3.59309 -0.7926 -0.89438 C 1.68774 1.17759 0. H 2.56502 1.7979 0. C 0.35556 1.49512 0. H -0.13214 2.45187 0. Add virtual bond connecting atoms N5 and H3 Dist= 2.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,4) 1.3606 estimate D2E/DX2 ! ! R3 R(1,5) 1.3321 estimate D2E/DX2 ! ! R4 R(3,5) 1.1777 estimate D2E/DX2 ! ! R5 R(4,6) 1.477 estimate D2E/DX2 ! ! R6 R(4,10) 1.4 estimate D2E/DX2 ! ! R7 R(5,12) 1.3895 estimate D2E/DX2 ! ! R8 R(6,7) 1.0922 estimate D2E/DX2 ! ! R9 R(6,8) 1.091 estimate D2E/DX2 ! ! R10 R(6,9) 1.0922 estimate D2E/DX2 ! ! R11 R(10,11) 1.0744 estimate D2E/DX2 ! ! R12 R(10,12) 1.3695 estimate D2E/DX2 ! ! R13 R(12,13) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.6785 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.4301 estimate D2E/DX2 ! ! A3 A(4,1,5) 108.8914 estimate D2E/DX2 ! ! A4 A(1,4,6) 126.0338 estimate D2E/DX2 ! ! A5 A(1,4,10) 108.067 estimate D2E/DX2 ! ! A6 A(6,4,10) 125.8992 estimate D2E/DX2 ! ! A7 A(1,5,3) 122.2147 estimate D2E/DX2 ! ! A8 A(1,5,12) 108.7947 estimate D2E/DX2 ! ! A9 A(3,5,12) 128.9906 estimate D2E/DX2 ! ! A10 A(4,6,7) 109.7997 estimate D2E/DX2 ! ! A11 A(4,6,8) 108.6318 estimate D2E/DX2 ! ! A12 A(4,6,9) 109.7997 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.323 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9404 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.323 estimate D2E/DX2 ! ! A16 A(4,10,11) 122.0787 estimate D2E/DX2 ! ! A17 A(4,10,12) 106.5914 estimate D2E/DX2 ! ! A18 A(11,10,12) 131.3299 estimate D2E/DX2 ! ! A19 A(5,12,10) 107.6553 estimate D2E/DX2 ! ! A20 A(5,12,13) 121.9279 estimate D2E/DX2 ! ! A21 A(10,12,13) 130.4168 estimate D2E/DX2 ! ! D1 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,10) -180.0 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -179.9999 estimate D2E/DX2 ! ! D4 D(5,1,4,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,3) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,5,3) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,5,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -119.5063 estimate D2E/DX2 ! ! D10 D(1,4,6,8) -0.0002 estimate D2E/DX2 ! ! D11 D(1,4,6,9) 119.5058 estimate D2E/DX2 ! ! D12 D(10,4,6,7) 60.4939 estimate D2E/DX2 ! ! D13 D(10,4,6,8) 179.9999 estimate D2E/DX2 ! ! D14 D(10,4,6,9) -60.494 estimate D2E/DX2 ! ! D15 D(1,4,10,11) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,10,12) 0.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -0.0002 estimate D2E/DX2 ! ! D18 D(6,4,10,12) 179.9999 estimate D2E/DX2 ! ! D19 D(1,5,12,10) 0.0 estimate D2E/DX2 ! ! D20 D(1,5,12,13) -180.0 estimate D2E/DX2 ! ! D21 D(3,5,12,10) -180.0 estimate D2E/DX2 ! ! D22 D(3,5,12,13) 0.0001 estimate D2E/DX2 ! ! D23 D(4,10,12,5) 0.0 estimate D2E/DX2 ! ! D24 D(4,10,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,10,12,5) -180.0 estimate D2E/DX2 ! ! D26 D(11,10,12,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497406 -0.713430 0.000001 2 1 0 0.229636 -1.754323 0.000002 3 1 0 -1.527783 0.142400 0.000001 4 7 0 1.765525 -0.220236 0.000001 5 7 0 -0.361381 0.304847 0.000001 6 6 0 3.008264 -1.018498 -0.000001 7 1 0 3.593095 -0.792596 0.894372 8 1 0 2.742796 -2.076741 0.000002 9 1 0 3.593091 -0.792600 -0.894378 10 6 0 1.687744 1.177591 0.000000 11 1 0 2.565016 1.797897 0.000000 12 6 0 0.355560 1.495123 0.000000 13 1 0 -0.132140 2.451866 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074783 0.000000 3 H 2.198599 2.585745 0.000000 4 N 1.360649 2.170801 3.313213 0.000000 5 N 1.332067 2.142308 1.177660 2.190763 0.000000 6 C 2.529323 2.874406 4.682244 1.477032 3.620186 7 H 3.223268 3.610772 5.281809 2.113648 4.200257 8 H 2.626860 2.533757 4.812736 2.098016 3.912528 9 H 3.223267 3.610769 5.281807 2.113649 4.200256 10 C 2.234472 3.274477 3.378052 1.399989 2.227239 11 H 3.252964 4.251149 4.414938 2.170725 3.285270 12 C 2.213103 3.251885 2.318801 2.220463 1.389518 13 H 3.227294 4.221719 2.698417 3.277386 2.159223 6 7 8 9 10 6 C 0.000000 7 H 1.092228 0.000000 8 H 1.091032 1.780993 0.000000 9 H 1.092228 1.788750 1.780993 0.000000 10 C 2.562534 2.883037 3.421083 2.883039 0.000000 11 H 2.851061 2.927029 3.878714 2.927033 1.074423 12 C 3.654467 4.063889 4.296174 4.063889 1.369504 13 H 4.680338 5.020340 5.364097 5.020340 2.221656 11 12 13 11 H 0.000000 12 C 2.230105 0.000000 13 H 2.775306 1.073875 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176775 -1.075139 -0.000001 2 1 0 -0.131633 -2.104723 -0.000002 3 1 0 2.352932 -1.388471 -0.000001 4 7 0 -0.654286 0.002220 -0.000001 5 7 0 1.438115 -0.646857 -0.000001 6 6 0 -2.130733 -0.039339 0.000001 7 1 0 -2.514802 0.456191 -0.894372 8 1 0 -2.450074 -1.082590 -0.000002 9 1 0 -2.514800 0.456185 0.894378 10 6 0 0.134379 1.158931 0.000000 11 1 0 -0.296359 2.143233 0.000000 12 6 0 1.439086 0.742661 0.000000 13 1 0 2.350896 1.309945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6443824 3.4515100 2.5060795 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 234.2425121623 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.68D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.542611352 A.U. after 26 cycles NFock= 26 Conv=0.24D-08 -V/T= 2.0083 = 0.0000 = 0.0000 = 0.5000 = 0.7568 S= 0.5034 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.26910 -14.25229 -10.14699 -10.13423 -10.12534 Alpha occ. eigenvalues -- -10.10460 -0.99500 -0.87270 -0.73511 -0.69715 Alpha occ. eigenvalues -- -0.58592 -0.56721 -0.53495 -0.44561 -0.43792 Alpha occ. eigenvalues -- -0.42823 -0.40817 -0.40540 -0.38697 -0.37615 Alpha occ. eigenvalues -- -0.26629 -0.21800 -0.01237 Alpha virt. eigenvalues -- 0.05858 0.07021 0.13828 0.16553 0.16928 Alpha virt. eigenvalues -- 0.18778 0.19715 0.20289 0.21460 0.26692 Alpha virt. eigenvalues -- 0.28731 0.40466 0.42391 0.49008 0.64954 Alpha virt. eigenvalues -- 0.68423 0.69079 0.72190 0.75183 0.76383 Alpha virt. eigenvalues -- 0.80523 0.81726 0.84382 0.88829 0.90309 Alpha virt. eigenvalues -- 0.98785 0.99514 1.02505 1.03149 1.04674 Alpha virt. eigenvalues -- 1.11335 1.11975 1.16267 1.25009 1.27086 Alpha virt. eigenvalues -- 1.32019 1.41073 1.56383 1.71994 1.73681 Alpha virt. eigenvalues -- 1.74794 1.80960 1.98410 2.72653 2.79589 Beta occ. eigenvalues -- -14.26483 -14.24636 -10.14736 -10.13521 -10.12464 Beta occ. eigenvalues -- -10.09513 -0.98450 -0.86213 -0.73033 -0.69139 Beta occ. eigenvalues -- -0.58252 -0.55729 -0.53046 -0.43495 -0.43351 Beta occ. eigenvalues -- -0.42616 -0.40538 -0.40016 -0.37406 -0.36992 Beta occ. eigenvalues -- -0.23817 -0.19277 Beta virt. eigenvalues -- 0.06127 0.07559 0.10395 0.13989 0.16740 Beta virt. eigenvalues -- 0.17037 0.18969 0.20544 0.20790 0.21810 Beta virt. eigenvalues -- 0.27359 0.29218 0.40848 0.44068 0.49292 Beta virt. eigenvalues -- 0.65017 0.68805 0.70798 0.72280 0.75349 Beta virt. eigenvalues -- 0.76269 0.82064 0.82542 0.86169 0.89167 Beta virt. eigenvalues -- 0.90838 0.98862 0.99672 1.02580 1.03492 Beta virt. eigenvalues -- 1.04833 1.11496 1.12225 1.18244 1.25102 Beta virt. eigenvalues -- 1.29469 1.33124 1.41946 1.56711 1.72468 Beta virt. eigenvalues -- 1.73752 1.75075 1.81600 1.98856 2.73763 Beta virt. eigenvalues -- 2.80451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210490 0.389898 -0.024207 0.209573 0.194919 -0.043368 2 H 0.389898 0.488768 -0.001613 -0.031970 -0.033525 -0.001065 3 H -0.024207 -0.001613 0.426592 0.002279 0.319034 -0.000042 4 N 0.209573 -0.031970 0.002279 7.213747 -0.051051 0.300434 5 N 0.194919 -0.033525 0.319034 -0.051051 7.103065 0.002501 6 C -0.043368 -0.001065 -0.000042 0.300434 0.002501 5.066357 7 H 0.003178 0.000009 0.000001 -0.047043 -0.000093 0.352343 8 H -0.002592 0.002311 -0.000003 -0.027042 0.000029 0.370385 9 H 0.003178 0.000009 0.000001 -0.047043 -0.000093 0.352343 10 C -0.092126 0.002793 0.002451 0.249620 -0.065560 -0.038751 11 H 0.003218 -0.000060 -0.000041 -0.033439 0.002738 -0.000039 12 C -0.120228 0.003160 -0.015834 -0.058885 0.275999 0.002634 13 H 0.003374 -0.000062 -0.001168 0.002871 -0.033408 -0.000056 7 8 9 10 11 12 1 C 0.003178 -0.002592 0.003178 -0.092126 0.003218 -0.120228 2 H 0.000009 0.002311 0.000009 0.002793 -0.000060 0.003160 3 H 0.000001 -0.000003 0.000001 0.002451 -0.000041 -0.015834 4 N -0.047043 -0.027042 -0.047043 0.249620 -0.033439 -0.058885 5 N -0.000093 0.000029 -0.000093 -0.065560 0.002738 0.275999 6 C 0.352343 0.370385 0.352343 -0.038751 -0.000039 0.002634 7 H 0.572004 -0.027098 -0.049803 0.000284 0.000493 0.000171 8 H -0.027098 0.503785 -0.027098 0.002480 -0.000021 -0.000136 9 H -0.049803 -0.027098 0.572005 0.000284 0.000493 0.000171 10 C 0.000284 0.002480 0.000284 4.963380 0.385515 0.599419 11 H 0.000493 -0.000021 0.000493 0.385515 0.480908 -0.030544 12 C 0.000171 -0.000136 0.000171 0.599419 -0.030544 4.940218 13 H 0.000000 0.000001 0.000000 -0.030771 -0.001289 0.385252 13 1 C 0.003374 2 H -0.000062 3 H -0.001168 4 N 0.002871 5 N -0.033408 6 C -0.000056 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C -0.030771 11 H -0.001289 12 C 0.385252 13 H 0.481316 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.048799 -0.001740 -0.000957 -0.201939 -0.192324 -0.008614 2 H -0.001740 -0.037198 0.000152 -0.000750 -0.000775 0.000320 3 H -0.000957 0.000152 -0.011115 0.000017 -0.001135 0.000001 4 N -0.201939 -0.000750 0.000017 0.480601 0.014752 0.016876 5 N -0.192324 -0.000775 -0.001135 0.014752 0.362099 0.000204 6 C -0.008614 0.000320 0.000001 0.016876 0.000204 -0.015226 7 H 0.002662 -0.000008 0.000000 -0.010680 -0.000044 -0.009622 8 H -0.000099 -0.000115 0.000000 -0.000089 0.000000 0.000964 9 H 0.002662 -0.000008 0.000000 -0.010680 -0.000044 -0.009623 10 C 0.023496 -0.000072 -0.000026 -0.069767 -0.008294 -0.002039 11 H 0.000059 0.000002 0.000000 0.000078 -0.000014 0.000077 12 C 0.007193 -0.000120 0.000047 0.000245 -0.015201 -0.000090 13 H 0.000069 0.000002 0.000063 -0.000003 0.000026 0.000000 7 8 9 10 11 12 1 C 0.002662 -0.000099 0.002662 0.023496 0.000059 0.007193 2 H -0.000008 -0.000115 -0.000008 -0.000072 0.000002 -0.000120 3 H 0.000000 0.000000 0.000000 -0.000026 0.000000 0.000047 4 N -0.010680 -0.000089 -0.010680 -0.069767 0.000078 0.000245 5 N -0.000044 0.000000 -0.000044 -0.008294 -0.000014 -0.015201 6 C -0.009622 0.000964 -0.009623 -0.002039 0.000077 -0.000090 7 H 0.048003 -0.000245 -0.012863 0.001903 -0.000017 0.000015 8 H -0.000245 0.000222 -0.000245 -0.000009 0.000000 0.000001 9 H -0.012863 -0.000245 0.048005 0.001903 -0.000017 0.000015 10 C 0.001903 -0.000009 0.001903 0.095483 0.000203 0.016540 11 H -0.000017 0.000000 -0.000017 0.000203 -0.004435 -0.000032 12 C 0.000015 0.000001 0.000015 0.016540 -0.000032 -0.082596 13 H 0.000000 0.000000 0.000000 -0.000126 0.000021 0.000722 13 1 C 0.000069 2 H 0.000002 3 H 0.000063 4 N -0.000003 5 N 0.000026 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.000126 11 H 0.000021 12 C 0.000722 13 H 0.001633 Mulliken charges and spin densities: 1 2 1 C 0.264690 0.679267 2 H 0.181347 -0.040308 3 H 0.292551 -0.012954 4 N -0.682052 0.218660 5 N -0.714554 0.159250 6 C -0.363676 -0.026772 7 H 0.195553 0.019104 8 H 0.204998 0.000385 9 H 0.195553 0.019105 10 C 0.020982 0.059193 11 H 0.192067 -0.004075 12 C 0.018604 -0.073262 13 H 0.193938 0.002406 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.446036 0.638959 4 N -0.682052 0.218660 5 N -0.422003 0.146297 6 C 0.232428 0.011822 10 C 0.213050 0.055118 12 C 0.212541 -0.070856 Electronic spatial extent (au): = 517.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3266 Y= -0.3439 Z= 0.0000 Tot= 0.4742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1084 YY= -31.8797 ZZ= -40.3514 XY= -2.0271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0047 YY= 1.2335 ZZ= -7.2382 XY= -2.0271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7940 YYY= -3.9039 ZZZ= 0.0000 XYY= 4.4385 XXY= -7.0194 XXZ= 0.0000 XZZ= -2.5315 YZZ= -0.0145 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.7624 YYYY= -175.7443 ZZZZ= -45.7050 XXXY= -14.6633 XXXZ= 0.0001 YYYX= -9.6685 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -85.7186 XXZZ= -83.6906 YYZZ= -46.4466 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.8944 N-N= 2.342425121623D+02 E-N=-1.083169836121D+03 KE= 2.623570245958D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07202 80.96048 28.88871 27.00551 2 H(1) -0.01126 -50.33734 -17.96162 -16.79073 3 H(1) -0.00420 -18.76136 -6.69452 -6.25812 4 N(14) 0.04733 15.29178 5.45649 5.10079 5 N(14) 0.03352 10.83170 3.86502 3.61307 6 C(13) -0.00929 -10.44632 -3.72751 -3.48452 7 H(1) 0.00493 22.01844 7.85673 7.34456 8 H(1) 0.00010 0.43767 0.15617 0.14599 9 H(1) 0.00493 22.01873 7.85683 7.34466 10 C(13) 0.00408 4.59172 1.63844 1.53163 11 H(1) -0.00125 -5.60064 -1.99845 -1.86817 12 C(13) -0.01225 -13.77499 -4.91526 -4.59484 13 H(1) 0.00058 2.59708 0.92670 0.86629 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.375115 -0.370168 0.745283 2 Atom -0.046813 0.050479 -0.003665 3 Atom 0.018955 -0.006518 -0.012438 4 Atom -0.324109 -0.328939 0.653049 5 Atom -0.215769 -0.248410 0.464179 6 Atom 0.014826 -0.007211 -0.007614 7 Atom 0.008916 -0.004001 -0.004915 8 Atom 0.012540 -0.006193 -0.006346 9 Atom 0.008916 -0.004001 -0.004915 10 Atom -0.040816 -0.014479 0.055295 11 Atom -0.007826 0.012142 -0.004316 12 Atom 0.028818 0.039343 -0.068161 13 Atom -0.000527 0.005102 -0.004575 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001821 0.000000 -0.000001 2 Atom 0.030466 0.000000 0.000000 3 Atom -0.022265 0.000000 0.000000 4 Atom -0.011171 0.000001 -0.000001 5 Atom -0.000357 -0.000002 0.000001 6 Atom -0.003627 0.000000 0.000000 7 Atom -0.004595 0.004442 -0.000266 8 Atom 0.004180 0.000000 0.000000 9 Atom -0.004595 -0.004442 0.000266 10 Atom 0.004502 0.000000 0.000000 11 Atom -0.003068 0.000000 0.000000 12 Atom 0.008644 0.000000 0.000000 13 Atom 0.002252 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3757 -50.417 -17.990 -16.817 0.9501 0.3120 0.0000 1 C(13) Bbb -0.3696 -49.593 -17.696 -16.542 -0.3120 0.9501 0.0000 Bcc 0.7453 100.010 35.686 33.360 0.0000 0.0000 1.0000 Baa -0.0556 -29.647 -10.579 -9.889 0.9611 -0.2761 0.0000 2 H(1) Bbb -0.0037 -1.955 -0.698 -0.652 0.0000 0.0000 1.0000 Bcc 0.0592 31.603 11.277 10.542 0.2761 0.9611 0.0000 Baa -0.0194 -10.368 -3.700 -3.458 0.5017 0.8650 0.0000 3 H(1) Bbb -0.0124 -6.636 -2.368 -2.214 0.0000 0.0000 1.0000 Bcc 0.0319 17.004 6.067 5.672 0.8650 -0.5017 0.0000 Baa -0.3380 -13.034 -4.651 -4.348 0.6280 0.7782 0.0000 4 N(14) Bbb -0.3151 -12.153 -4.336 -4.054 0.7782 -0.6280 0.0000 Bcc 0.6530 25.187 8.987 8.401 0.0000 0.0000 1.0000 Baa -0.2484 -9.581 -3.419 -3.196 0.0109 0.9999 0.0000 5 N(14) Bbb -0.2158 -8.322 -2.969 -2.776 0.9999 -0.0109 0.0000 Bcc 0.4642 17.902 6.388 5.972 0.0000 0.0000 1.0000 Baa -0.0078 -1.046 -0.373 -0.349 0.1583 0.9874 0.0000 6 C(13) Bbb -0.0076 -1.022 -0.365 -0.341 0.0000 0.0000 1.0000 Bcc 0.0154 2.068 0.738 0.690 0.9874 -0.1583 0.0000 Baa -0.0069 -3.660 -1.306 -1.221 -0.3685 -0.5205 0.7703 7 H(1) Bbb -0.0047 -2.486 -0.887 -0.829 0.0819 0.8072 0.5846 Bcc 0.0115 6.146 2.193 2.050 0.9260 -0.2785 0.2548 Baa -0.0071 -3.779 -1.349 -1.261 -0.2083 0.9781 0.0000 8 H(1) Bbb -0.0063 -3.386 -1.208 -1.129 0.0000 0.0000 1.0000 Bcc 0.0134 7.165 2.557 2.390 0.9781 0.2083 0.0000 Baa -0.0069 -3.660 -1.306 -1.221 0.3685 0.5205 0.7703 9 H(1) Bbb -0.0047 -2.486 -0.887 -0.829 0.0819 0.8072 -0.5846 Bcc 0.0115 6.146 2.193 2.050 0.9260 -0.2785 -0.2548 Baa -0.0416 -5.578 -1.990 -1.860 0.9865 -0.1640 0.0000 10 C(13) Bbb -0.0137 -1.843 -0.657 -0.615 0.1640 0.9865 0.0000 Bcc 0.0553 7.420 2.648 2.475 0.0000 0.0000 1.0000 Baa -0.0083 -4.421 -1.578 -1.475 0.9889 0.1485 0.0000 11 H(1) Bbb -0.0043 -2.303 -0.822 -0.768 0.0000 0.0000 1.0000 Bcc 0.0126 6.724 2.399 2.243 -0.1485 0.9889 0.0000 Baa -0.0682 -9.146 -3.264 -3.051 0.0000 0.0000 1.0000 12 C(13) Bbb 0.0240 3.215 1.147 1.073 0.8718 -0.4899 0.0000 Bcc 0.0442 5.931 2.116 1.978 0.4899 0.8718 0.0000 Baa -0.0046 -2.441 -0.871 -0.814 0.0000 0.0000 1.0000 13 H(1) Bbb -0.0013 -0.703 -0.251 -0.234 0.9436 -0.3310 0.0000 Bcc 0.0059 3.144 1.122 1.049 0.3310 0.9436 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012074248 -0.111555175 -0.000000104 2 1 0.002418076 0.002400110 0.000000068 3 1 0.090222617 0.018870188 -0.000000099 4 7 0.072474900 0.000417597 0.000000067 5 7 -0.137050591 0.045620960 0.000000117 6 6 -0.020281780 0.014240040 -0.000000107 7 1 0.005543426 -0.001476654 0.002616927 8 1 -0.000145099 -0.000421483 0.000000009 9 1 0.005543309 -0.001476704 -0.002616863 10 6 -0.011097301 0.014402724 -0.000000023 11 1 -0.001532999 0.002025359 0.000000005 12 6 0.004380689 0.015353320 0.000000008 13 1 0.001599002 0.001599720 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.137050591 RMS 0.035266747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091963190 RMS 0.019198688 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00673 0.01384 0.01968 0.02044 0.02166 Eigenvalues --- 0.02279 0.02305 0.02417 0.07411 0.07580 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23168 0.25000 Eigenvalues --- 0.26371 0.34556 0.34556 0.34694 0.34912 Eigenvalues --- 0.36632 0.36677 0.36745 0.41569 0.44548 Eigenvalues --- 0.47754 0.51881 0.56722 RFO step: Lambda=-5.21314758D-02 EMin= 6.72799572D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.04043734 RMS(Int)= 0.00537665 Iteration 2 RMS(Cart)= 0.00561759 RMS(Int)= 0.00022630 Iteration 3 RMS(Cart)= 0.00002625 RMS(Int)= 0.00022528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00293 0.00000 -0.00570 -0.00570 2.02534 R2 2.57125 0.06042 0.00000 0.09188 0.09236 2.66362 R3 2.51724 0.08425 0.00000 0.11394 0.11423 2.63147 R4 2.22545 -0.09196 0.00000 -0.23744 -0.23744 1.98802 R5 2.79119 -0.01373 0.00000 -0.02790 -0.02790 2.76328 R6 2.64560 0.02357 0.00000 0.03401 0.03400 2.67960 R7 2.62581 0.01150 0.00000 0.01561 0.01532 2.64113 R8 2.06401 0.00481 0.00000 0.00985 0.00985 2.07387 R9 2.06175 0.00044 0.00000 0.00091 0.00091 2.06266 R10 2.06401 0.00481 0.00000 0.00985 0.00985 2.07387 R11 2.03037 -0.00008 0.00000 -0.00016 -0.00016 2.03021 R12 2.58799 0.00053 0.00000 -0.00853 -0.00902 2.57897 R13 2.02933 0.00070 0.00000 0.00136 0.00136 2.03069 A1 2.19350 0.01191 0.00000 0.02010 0.01973 2.21324 A2 2.18917 0.01545 0.00000 0.03372 0.03335 2.22251 A3 1.90051 -0.02736 0.00000 -0.05382 -0.05308 1.84743 A4 2.19970 0.00286 0.00000 0.00453 0.00431 2.20402 A5 1.88613 -0.00237 0.00000 -0.00004 0.00040 1.88653 A6 2.19736 -0.00049 0.00000 -0.00450 -0.00472 2.19264 A7 2.13305 0.00522 0.00000 0.01593 0.01593 2.14898 A8 1.89883 0.00346 0.00000 0.02156 0.02157 1.92040 A9 2.25131 -0.00868 0.00000 -0.03749 -0.03750 2.21381 A10 1.91637 0.00522 0.00000 0.02064 0.02051 1.93688 A11 1.89598 -0.00210 0.00000 -0.00923 -0.00918 1.88680 A12 1.91637 0.00522 0.00000 0.02064 0.02051 1.93688 A13 1.90805 -0.00204 0.00000 -0.00897 -0.00893 1.89911 A14 1.91882 -0.00429 0.00000 -0.01428 -0.01455 1.90427 A15 1.90805 -0.00204 0.00000 -0.00897 -0.00893 1.89911 A16 2.13067 -0.00676 0.00000 -0.00577 -0.00553 2.12514 A17 1.86037 0.01868 0.00000 0.03135 0.03088 1.89125 A18 2.29214 -0.01192 0.00000 -0.02558 -0.02535 2.26679 A19 1.87894 0.00759 0.00000 0.00095 0.00023 1.87917 A20 2.12804 -0.00161 0.00000 0.00792 0.00828 2.13632 A21 2.27620 -0.00598 0.00000 -0.00887 -0.00851 2.26770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.08578 0.00066 0.00000 0.00429 0.00441 -2.08137 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.08577 -0.00066 0.00000 -0.00429 -0.00441 2.08136 D12 1.05582 0.00066 0.00000 0.00429 0.00441 1.06023 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.05582 -0.00066 0.00000 -0.00429 -0.00441 -1.06023 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 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091963 0.000450 NO RMS Force 0.019199 0.000300 NO Maximum Displacement 0.159797 0.001800 NO RMS Displacement 0.042230 0.001200 NO Predicted change in Energy=-2.749759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465182 -0.779395 0.000001 2 1 0 0.196918 -1.817043 0.000002 3 1 0 -1.443222 0.223105 0.000000 4 7 0 1.769161 -0.244228 0.000001 5 7 0 -0.395271 0.315465 0.000001 6 6 0 3.017207 -1.006199 -0.000001 7 1 0 3.613437 -0.783510 0.894035 8 1 0 2.766112 -2.068438 0.000002 9 1 0 3.613432 -0.783514 -0.894041 10 6 0 1.664730 1.169902 0.000000 11 1 0 2.534051 1.801158 0.000000 12 6 0 0.341330 1.503229 0.000000 13 1 0 -0.126238 2.470769 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071765 0.000000 3 H 2.155693 2.617683 0.000000 4 N 1.409526 2.223892 3.246198 0.000000 5 N 1.392515 2.213205 1.052013 2.235625 0.000000 6 C 2.562083 2.934536 4.626729 1.462265 3.659481 7 H 3.272739 3.679686 5.232817 2.119310 4.251680 8 H 2.637406 2.581465 4.792667 2.078859 3.959461 9 H 3.272736 3.679683 5.232814 2.119311 4.251678 10 C 2.288815 3.328110 3.248968 1.417981 2.230172 11 H 3.307487 4.307386 4.278897 2.183727 3.284541 12 C 2.285981 3.323411 2.196211 2.256614 1.397628 13 H 3.303535 4.299972 2.605080 3.311154 2.172030 6 7 8 9 10 6 C 0.000000 7 H 1.097442 0.000000 8 H 1.091513 1.779970 0.000000 9 H 1.097442 1.788076 1.779970 0.000000 10 C 2.562150 2.900445 3.420510 2.900446 0.000000 11 H 2.848630 2.940218 3.876548 2.940222 1.074339 12 C 3.668453 4.090863 4.316986 4.090863 1.364732 13 H 4.687275 5.037340 5.382386 5.037340 2.213553 11 12 13 11 H 0.000000 12 C 2.212869 0.000000 13 H 2.743267 1.074594 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163155 -1.136391 -0.000001 2 1 0 -0.144872 -2.162938 -0.000002 3 1 0 2.314863 -1.267413 0.000000 4 7 0 -0.675034 -0.003164 -0.000001 5 7 0 1.466304 -0.645576 -0.000001 6 6 0 -2.137289 -0.008460 0.000001 7 1 0 -2.531943 0.490868 -0.894034 8 1 0 -2.472741 -1.047148 -0.000002 9 1 0 -2.531941 0.490862 0.894041 10 6 0 0.146807 1.152365 0.000000 11 1 0 -0.269809 2.142635 0.000000 12 6 0 1.451483 0.751973 0.000000 13 1 0 2.352614 1.337393 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4202234 3.3962683 2.4580495 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 232.0172655053 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.95D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002033 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7569 S= 0.5034 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.571823411 A.U. after 19 cycles NFock= 19 Conv=0.52D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7559, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274606 -0.033161528 -0.000000104 2 1 0.000706653 0.001221017 0.000000049 3 1 0.034691786 0.006727432 -0.000000012 4 7 0.023943049 0.007432745 0.000000062 5 7 -0.056218857 0.014390239 0.000000012 6 6 -0.010263477 0.007011217 -0.000000041 7 1 0.002354937 -0.001081188 0.000631132 8 1 0.000948774 -0.000922177 0.000000010 9 1 0.002354883 -0.001081203 -0.000631118 10 6 -0.007428476 0.000944466 -0.000000003 11 1 0.000348548 0.000789887 -0.000000003 12 6 0.009214983 -0.002864063 0.000000018 13 1 0.000621802 0.000593156 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.056218857 RMS 0.013077073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035148549 RMS 0.006660917 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-02 DEPred=-2.75D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0032D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01386 0.01961 0.02045 0.02172 Eigenvalues --- 0.02275 0.02303 0.02420 0.07192 0.07552 Eigenvalues --- 0.15850 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.21696 0.23184 0.24990 Eigenvalues --- 0.25631 0.34548 0.34556 0.34693 0.34814 Eigenvalues --- 0.36626 0.36679 0.36744 0.41818 0.43461 Eigenvalues --- 0.47876 0.52065 0.56768 RFO step: Lambda=-1.36704599D-03 EMin= 6.72799572D-03 Quartic linear search produced a step of 0.42420. Iteration 1 RMS(Cart)= 0.01945625 RMS(Int)= 0.00047763 Iteration 2 RMS(Cart)= 0.00050960 RMS(Int)= 0.00009939 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02534 -0.00136 -0.00242 -0.00162 -0.00404 2.02130 R2 2.66362 0.01963 0.03918 0.00210 0.04143 2.70505 R3 2.63147 0.02652 0.04846 0.00250 0.05115 2.68262 R4 1.98802 -0.03515 -0.10072 -0.02327 -0.12399 1.86403 R5 2.76328 -0.00598 -0.01184 -0.00626 -0.01810 2.74519 R6 2.67960 -0.00025 0.01442 -0.02502 -0.01069 2.66890 R7 2.64113 0.00274 0.00650 -0.00150 0.00497 2.64610 R8 2.07387 0.00157 0.00418 0.00008 0.00426 2.07813 R9 2.06266 0.00068 0.00039 0.00219 0.00258 2.06524 R10 2.07387 0.00157 0.00418 0.00008 0.00426 2.07813 R11 2.03021 0.00075 -0.00007 0.00299 0.00292 2.03313 R12 2.57897 -0.00488 -0.00383 -0.01428 -0.01831 2.56066 R13 2.03069 0.00026 0.00058 0.00015 0.00073 2.03142 A1 2.21324 0.00319 0.00837 -0.00447 0.00374 2.21698 A2 2.22251 0.00395 0.01415 -0.00905 0.00494 2.22745 A3 1.84743 -0.00714 -0.02252 0.01352 -0.00868 1.83875 A4 2.20402 0.00030 0.00183 -0.00211 -0.00030 2.20372 A5 1.88653 -0.00006 0.00017 0.00092 0.00113 1.88766 A6 2.19264 -0.00024 -0.00200 0.00119 -0.00083 2.19180 A7 2.14898 0.00588 0.00676 0.02660 0.03328 2.18226 A8 1.92040 -0.00449 0.00915 -0.03353 -0.02424 1.89616 A9 2.21381 -0.00139 -0.01591 0.00694 -0.00904 2.20477 A10 1.93688 0.00244 0.00870 0.00467 0.01324 1.95011 A11 1.88680 0.00062 -0.00390 0.01283 0.00889 1.89570 A12 1.93688 0.00244 0.00870 0.00466 0.01323 1.95011 A13 1.89911 -0.00169 -0.00379 -0.00778 -0.01161 1.88751 A14 1.90427 -0.00225 -0.00617 -0.00696 -0.01334 1.89093 A15 1.89911 -0.00169 -0.00379 -0.00778 -0.01161 1.88751 A16 2.12514 -0.00211 -0.00235 0.00043 -0.00177 2.12337 A17 1.89125 0.00510 0.01310 -0.00959 0.00322 1.89447 A18 2.26679 -0.00299 -0.01075 0.00916 -0.00145 2.26534 A19 1.87917 0.00659 0.00010 0.02869 0.02856 1.90773 A20 2.13632 -0.00246 0.00351 -0.01400 -0.01037 2.12595 A21 2.26770 -0.00412 -0.00361 -0.01469 -0.01819 2.24951 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.08137 0.00024 0.00187 -0.00123 0.00070 -2.08066 D10 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.08136 -0.00024 -0.00187 0.00123 -0.00070 2.08065 D12 1.06023 0.00024 0.00187 -0.00123 0.00070 1.06093 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.06023 -0.00024 -0.00187 0.00123 -0.00070 -1.06094 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 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035149 0.000450 NO RMS Force 0.006661 0.000300 NO Maximum Displacement 0.078630 0.001800 NO RMS Displacement 0.019267 0.001200 NO Predicted change in Energy=-4.431881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449637 -0.799719 0.000001 2 1 0 0.185828 -1.836302 0.000002 3 1 0 -1.411243 0.264714 0.000001 4 7 0 1.769770 -0.246279 0.000001 5 7 0 -0.426251 0.317434 0.000001 6 6 0 3.015080 -0.994284 -0.000001 7 1 0 3.620870 -0.776565 0.891598 8 1 0 2.780846 -2.061763 0.000002 9 1 0 3.620865 -0.776569 -0.891605 10 6 0 1.656756 1.161514 0.000000 11 1 0 2.524398 1.797694 0.000000 12 6 0 0.341710 1.488311 0.000000 13 1 0 -0.111436 2.463113 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069626 0.000000 3 H 2.143803 2.639110 0.000000 4 N 1.431449 2.244336 3.221794 0.000000 5 N 1.419581 2.239022 0.986402 2.267219 0.000000 6 C 2.572810 2.951891 4.601892 1.452690 3.682847 7 H 3.294268 3.703714 5.215493 2.121961 4.286137 8 H 2.650904 2.604794 4.794383 2.078042 3.993251 9 H 3.294265 3.703711 5.215490 2.121962 4.286135 10 C 2.302948 3.339241 3.196383 1.412322 2.247529 11 H 3.324332 4.321439 4.223659 2.178827 3.301136 12 C 2.290574 3.328266 2.137764 2.246811 1.400257 13 H 3.310721 4.309679 2.553910 3.298446 2.168651 6 7 8 9 10 6 C 0.000000 7 H 1.099696 0.000000 8 H 1.092876 1.775477 0.000000 9 H 1.099697 1.783203 1.775477 0.000000 10 C 2.548040 2.899800 3.413663 2.899802 0.000000 11 H 2.834767 2.936666 3.867967 2.936670 1.075884 12 C 3.648312 4.083809 4.307251 4.083809 1.355043 13 H 4.661405 5.022008 5.370270 5.022009 2.195601 11 12 13 11 H 0.000000 12 C 2.204505 0.000000 13 H 2.718530 1.074979 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173208 -1.153610 0.000000 2 1 0 -0.128031 -2.179941 -0.000002 3 1 0 2.316766 -1.186025 0.000000 4 7 0 -0.680638 -0.004701 -0.000001 5 7 0 1.496124 -0.638727 -0.000001 6 6 0 -2.133300 -0.013710 0.000001 7 1 0 -2.543588 0.482321 -0.891598 8 1 0 -2.475731 -1.051553 -0.000002 9 1 0 -2.543586 0.482315 0.891605 10 6 0 0.133991 1.149004 0.000000 11 1 0 -0.288360 2.138523 0.000000 12 6 0 1.432014 0.760061 0.000000 13 1 0 2.318654 1.367885 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3745679 3.3862869 2.4487197 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 231.6841821534 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.92D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.004104 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.574981864 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0090 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162082 -0.010477563 -0.000000140 2 1 0.000442795 -0.000478588 0.000000070 3 1 -0.018966116 0.000026655 -0.000000018 4 7 0.005224550 0.001151099 0.000000069 5 7 0.017053846 0.005925241 0.000000032 6 6 -0.002960973 0.001385854 -0.000000041 7 1 0.000651131 -0.000334219 0.000360109 8 1 0.000188247 -0.000135903 0.000000009 9 1 0.000651127 -0.000334245 -0.000360118 10 6 -0.002513717 -0.002195259 0.000000031 11 1 -0.000573977 0.000296308 -0.000000001 12 6 -0.000481859 0.004333121 0.000000005 13 1 0.000122865 0.000837500 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.018966116 RMS 0.004720888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018937510 RMS 0.002861872 Search for a local minimum. Step number 3 out of a maximum of 70 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= -3.16D-03 DEPred=-4.43D-03 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.4853D-01 4.7069D-01 Trust test= 7.13D-01 RLast= 1.57D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01386 0.01962 0.02047 0.02177 Eigenvalues --- 0.02274 0.02302 0.02420 0.07041 0.07434 Eigenvalues --- 0.15582 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16037 0.22951 0.23218 0.24981 Eigenvalues --- 0.33622 0.34556 0.34611 0.34700 0.36609 Eigenvalues --- 0.36671 0.36707 0.38314 0.41639 0.44456 Eigenvalues --- 0.47268 0.51547 0.54594 RFO step: Lambda=-8.75279581D-04 EMin= 6.72799572D-03 Quartic linear search produced a step of -0.16748. Iteration 1 RMS(Cart)= 0.00829504 RMS(Int)= 0.00004573 Iteration 2 RMS(Cart)= 0.00005458 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02130 0.00035 0.00068 -0.00036 0.00031 2.02161 R2 2.70505 0.00270 -0.00694 0.01738 0.01046 2.71551 R3 2.68262 0.00857 -0.00857 0.02840 0.01983 2.70245 R4 1.86403 0.01894 0.02077 0.01948 0.04024 1.90427 R5 2.74519 -0.00156 0.00303 -0.00914 -0.00611 2.73907 R6 2.66890 0.00115 0.00179 -0.00024 0.00157 2.67047 R7 2.64610 0.00110 -0.00083 0.00364 0.00278 2.64888 R8 2.07813 0.00058 -0.00071 0.00281 0.00209 2.08022 R9 2.06524 0.00009 -0.00043 0.00088 0.00045 2.06569 R10 2.07813 0.00058 -0.00071 0.00281 0.00209 2.08022 R11 2.03313 -0.00029 -0.00049 0.00005 -0.00044 2.03268 R12 2.56066 -0.00039 0.00307 -0.00632 -0.00327 2.55739 R13 2.03142 0.00071 -0.00012 0.00184 0.00172 2.03313 A1 2.21698 0.00097 -0.00063 0.00265 0.00201 2.21899 A2 2.22745 0.00208 -0.00083 0.00950 0.00866 2.23611 A3 1.83875 -0.00305 0.00145 -0.01214 -0.01067 1.82808 A4 2.20372 -0.00083 0.00005 -0.00255 -0.00252 2.20120 A5 1.88766 0.00008 -0.00019 0.00033 0.00018 1.88784 A6 2.19180 0.00075 0.00014 0.00223 0.00235 2.19415 A7 2.18226 0.00020 -0.00557 0.01065 0.00509 2.18734 A8 1.89616 0.00154 0.00406 0.00320 0.00723 1.90339 A9 2.20477 -0.00174 0.00151 -0.01385 -0.01232 2.19245 A10 1.95011 0.00066 -0.00222 0.00853 0.00631 1.95643 A11 1.89570 -0.00001 -0.00149 0.00098 -0.00050 1.89520 A12 1.95011 0.00066 -0.00222 0.00853 0.00631 1.95643 A13 1.88751 -0.00044 0.00194 -0.00670 -0.00475 1.88276 A14 1.89093 -0.00050 0.00223 -0.00561 -0.00339 1.88755 A15 1.88751 -0.00044 0.00194 -0.00670 -0.00475 1.88276 A16 2.12337 -0.00106 0.00030 -0.00180 -0.00150 2.12187 A17 1.89447 0.00330 -0.00054 0.01074 0.01021 1.90468 A18 2.26534 -0.00224 0.00024 -0.00894 -0.00870 2.25664 A19 1.90773 -0.00188 -0.00478 -0.00212 -0.00694 1.90079 A20 2.12595 0.00141 0.00174 0.00505 0.00680 2.13275 A21 2.24951 0.00047 0.00305 -0.00292 0.00014 2.24965 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.08066 0.00015 -0.00012 0.00246 0.00235 -2.07831 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.08065 -0.00015 0.00012 -0.00247 -0.00236 2.07829 D12 1.06093 0.00015 -0.00012 0.00246 0.00235 1.06329 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.06094 -0.00015 0.00012 -0.00246 -0.00236 -1.06329 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 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018938 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.039785 0.001800 NO RMS Displacement 0.008298 0.001200 NO Predicted change in Energy=-5.943080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450314 -0.810662 0.000000 2 1 0 0.189439 -1.848158 0.000002 3 1 0 -1.432296 0.276937 0.000000 4 7 0 1.772826 -0.248620 0.000002 5 7 0 -0.425513 0.319841 0.000000 6 6 0 3.017121 -0.992026 -0.000001 7 1 0 3.626814 -0.778850 0.891402 8 1 0 2.784825 -2.060174 0.000004 9 1 0 3.626808 -0.778856 -0.891411 10 6 0 1.653119 1.159453 0.000001 11 1 0 2.518531 1.798267 0.000001 12 6 0 0.341567 1.493052 0.000000 13 1 0 -0.106726 2.471096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069791 0.000000 3 H 2.174188 2.673210 0.000000 4 N 1.436985 2.250696 3.247925 0.000000 5 N 1.430073 2.253527 1.007697 2.270647 0.000000 6 C 2.573206 2.954446 4.626833 1.449456 3.684117 7 H 3.299358 3.708580 5.244414 2.124385 4.292211 8 H 2.647871 2.604032 4.821431 2.075059 3.996341 9 H 3.299354 3.708575 5.244411 2.124386 4.292208 10 C 2.308265 3.344858 3.209146 1.413152 2.241798 11 H 3.329268 4.326786 4.233613 2.178491 3.294410 12 C 2.306280 3.344672 2.150704 2.254313 1.401726 13 H 3.328698 4.329395 2.563488 3.305990 2.174747 6 7 8 9 10 6 C 0.000000 7 H 1.100804 0.000000 8 H 1.093116 1.773507 0.000000 9 H 1.100804 1.782813 1.773507 0.000000 10 C 2.547422 2.906387 3.412734 2.906390 0.000000 11 H 2.834488 2.943538 3.867619 2.943544 1.075649 12 C 3.651603 4.092553 4.312184 4.092553 1.353313 13 H 4.663864 5.029520 5.375265 5.029520 2.194872 11 12 13 11 H 0.000000 12 C 2.198256 0.000000 13 H 2.710106 1.075888 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165805 -1.162586 0.000000 2 1 0 -0.140110 -2.187705 -0.000002 3 1 0 2.339824 -1.189720 0.000000 4 7 0 -0.683798 -0.003664 -0.000001 5 7 0 1.496336 -0.638375 0.000000 6 6 0 -2.133250 -0.006847 0.000001 7 1 0 -2.548398 0.487948 -0.891402 8 1 0 -2.479396 -1.043710 -0.000003 9 1 0 -2.548396 0.487939 0.891411 10 6 0 0.138624 1.145519 0.000000 11 1 0 -0.278834 2.136857 -0.000001 12 6 0 1.436479 0.762073 0.000000 13 1 0 2.321602 1.373704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3430585 3.3773942 2.4413587 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 231.2433810728 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.95D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001001 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.575530912 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716421 -0.000865168 -0.000000226 2 1 -0.000006688 -0.000109492 0.000000113 3 1 0.001190185 -0.000239837 -0.000000022 4 7 -0.000080193 0.002000680 0.000000124 5 7 -0.001918950 0.000971424 0.000000048 6 6 -0.000285759 -0.000346785 -0.000000053 7 1 -0.000056430 0.000063447 0.000053014 8 1 0.000067269 -0.000137021 0.000000016 9 1 -0.000056401 0.000063412 -0.000053043 10 6 0.000922258 -0.001628700 0.000000017 11 1 0.000084823 0.000120683 0.000000005 12 6 -0.000611064 0.000236111 0.000000006 13 1 0.000034531 -0.000128754 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000680 RMS 0.000632460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260405 RMS 0.000302900 Search for a local minimum. Step number 4 out of a maximum of 70 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 DE= -5.49D-04 DEPred=-5.94D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 8.4853D-01 1.6603D-01 Trust test= 9.24D-01 RLast= 5.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01386 0.01959 0.02048 0.02178 Eigenvalues --- 0.02274 0.02303 0.02422 0.06973 0.07414 Eigenvalues --- 0.15395 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16082 0.22914 0.23135 0.24814 Eigenvalues --- 0.32076 0.34556 0.34603 0.34705 0.36573 Eigenvalues --- 0.36638 0.36711 0.37081 0.43134 0.47276 Eigenvalues --- 0.48337 0.51915 0.54213 RFO step: Lambda=-1.23711672D-05 EMin= 6.72799572D-03 Quartic linear search produced a step of -0.03815. Iteration 1 RMS(Cart)= 0.00094521 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02161 0.00011 -0.00001 0.00031 0.00030 2.02192 R2 2.71551 -0.00005 -0.00040 0.00050 0.00010 2.71561 R3 2.70245 0.00076 -0.00076 0.00274 0.00198 2.70443 R4 1.90427 -0.00118 -0.00154 -0.00086 -0.00240 1.90187 R5 2.73907 -0.00010 0.00023 -0.00070 -0.00046 2.73861 R6 2.67047 -0.00126 -0.00006 -0.00288 -0.00294 2.66753 R7 2.64888 0.00001 -0.00011 0.00037 0.00027 2.64915 R8 2.08022 0.00002 -0.00008 0.00020 0.00012 2.08034 R9 2.06569 0.00012 -0.00002 0.00038 0.00036 2.06605 R10 2.08022 0.00002 -0.00008 0.00020 0.00012 2.08034 R11 2.03268 0.00014 0.00002 0.00035 0.00037 2.03305 R12 2.55739 0.00086 0.00012 0.00136 0.00149 2.55888 R13 2.03313 -0.00013 -0.00007 -0.00023 -0.00029 2.03284 A1 2.21899 0.00002 -0.00008 0.00014 0.00007 2.21906 A2 2.23611 0.00006 -0.00033 0.00078 0.00045 2.23656 A3 1.82808 -0.00009 0.00041 -0.00092 -0.00051 1.82757 A4 2.20120 -0.00068 0.00010 -0.00261 -0.00252 2.19868 A5 1.88784 0.00043 -0.00001 0.00124 0.00123 1.88907 A6 2.19415 0.00024 -0.00009 0.00138 0.00129 2.19544 A7 2.18734 -0.00011 -0.00019 -0.00093 -0.00113 2.18622 A8 1.90339 -0.00033 -0.00028 -0.00052 -0.00079 1.90260 A9 2.19245 0.00044 0.00047 0.00145 0.00192 2.19437 A10 1.95643 -0.00014 -0.00024 -0.00065 -0.00089 1.95554 A11 1.89520 0.00019 0.00002 0.00144 0.00146 1.89666 A12 1.95643 -0.00014 -0.00024 -0.00064 -0.00089 1.95554 A13 1.88276 0.00000 0.00018 -0.00010 0.00008 1.88284 A14 1.88755 0.00010 0.00013 0.00007 0.00020 1.88775 A15 1.88276 0.00000 0.00018 -0.00010 0.00008 1.88284 A16 2.12187 0.00004 0.00006 0.00030 0.00036 2.12222 A17 1.90468 0.00001 -0.00039 0.00036 -0.00003 1.90466 A18 2.25664 -0.00005 0.00033 -0.00067 -0.00033 2.25630 A19 1.90079 -0.00003 0.00026 -0.00016 0.00010 1.90089 A20 2.13275 -0.00001 -0.00026 0.00014 -0.00012 2.13263 A21 2.24965 0.00003 -0.00001 0.00002 0.00002 2.24967 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.07831 -0.00004 -0.00009 -0.00043 -0.00052 -2.07883 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.07829 0.00004 0.00009 0.00042 0.00051 2.07881 D12 1.06329 -0.00004 -0.00009 -0.00043 -0.00052 1.06277 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.06329 0.00004 0.00009 0.00042 0.00051 -1.06278 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 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.003438 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-6.991952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451120 -0.810654 0.000000 2 1 0 0.191258 -1.848569 0.000002 3 1 0 -1.431431 0.275629 0.000000 4 7 0 1.773071 -0.247162 0.000002 5 7 0 -0.425990 0.320180 0.000000 6 6 0 3.016088 -0.992228 -0.000001 7 1 0 3.625675 -0.778904 0.891518 8 1 0 2.783777 -2.060567 0.000005 9 1 0 3.625667 -0.778912 -0.891528 10 6 0 1.653707 1.159378 0.000001 11 1 0 2.519142 1.798487 0.000002 12 6 0 0.341435 1.493335 0.000000 13 1 0 -0.106690 2.471286 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069952 0.000000 3 H 2.173478 2.673076 0.000000 4 N 1.437038 2.250919 3.246867 0.000000 5 N 1.431120 2.254876 1.006428 2.271067 0.000000 6 C 2.571387 2.951776 4.624704 1.449211 3.683790 7 H 3.297517 3.705969 5.242249 2.123604 4.291710 8 H 2.646426 2.601172 4.819314 2.076045 3.996318 9 H 3.297512 3.705963 5.242244 2.123604 4.291707 10 C 2.308081 3.344623 3.209219 1.411596 2.242630 11 H 3.329314 4.326669 4.233926 2.177453 3.295329 12 C 2.306598 3.345277 2.150782 2.253645 1.401867 13 H 3.329006 4.330118 2.564342 3.305066 2.174675 6 7 8 9 10 6 C 0.000000 7 H 1.100869 0.000000 8 H 1.093305 1.773767 0.000000 9 H 1.100869 1.783047 1.773767 0.000000 10 C 2.546662 2.905236 3.412492 2.905240 0.000000 11 H 2.834616 2.943155 3.868117 2.943164 1.075843 12 C 3.651272 4.091957 4.312221 4.091957 1.354100 13 H 4.663440 5.028826 5.375173 5.028827 2.195473 11 12 13 11 H 0.000000 12 C 2.198983 0.000000 13 H 2.710655 1.075734 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164689 -1.162415 0.000001 2 1 0 -0.142578 -2.187297 -0.000002 3 1 0 2.337976 -1.191211 0.000001 4 7 0 -0.683393 -0.002313 -0.000002 5 7 0 1.496626 -0.638918 0.000000 6 6 0 -2.132595 -0.007202 0.000001 7 1 0 -2.547449 0.487773 -0.891518 8 1 0 -2.479094 -1.044147 -0.000005 9 1 0 -2.547446 0.487762 0.891529 10 6 0 0.138248 1.145515 -0.000001 11 1 0 -0.278823 2.137226 -0.000002 12 6 0 1.436806 0.761673 0.000000 13 1 0 2.321895 1.373081 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3430493 3.3783230 2.4418531 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 231.2545691149 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.96D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000112 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 Keep R1 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.575539807 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382667 -0.000281657 -0.000000361 2 1 0.000006086 0.000015602 0.000000180 3 1 0.000061308 -0.000111378 -0.000000032 4 7 -0.000342232 0.000816436 0.000000172 5 7 -0.000273776 0.000341427 0.000000074 6 6 0.000126902 -0.000207904 -0.000000059 7 1 -0.000006203 -0.000013407 -0.000015619 8 1 -0.000022298 0.000054296 0.000000018 9 1 -0.000006191 -0.000013444 0.000015588 10 6 0.000158597 -0.000770537 0.000000013 11 1 -0.000039470 0.000062748 0.000000005 12 6 -0.000061418 0.000125155 0.000000019 13 1 0.000016026 -0.000017338 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816436 RMS 0.000222197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554767 RMS 0.000103690 Search for a local minimum. Step number 5 out of a maximum of 70 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 DE= -8.90D-06 DEPred=-6.99D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 8.4853D-01 1.9429D-02 Trust test= 1.27D+00 RLast= 6.48D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00673 0.01386 0.01959 0.02048 0.02178 Eigenvalues --- 0.02274 0.02302 0.02422 0.07045 0.07408 Eigenvalues --- 0.14586 0.15466 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16562 0.20983 0.22898 0.23336 Eigenvalues --- 0.31463 0.34298 0.34556 0.34628 0.34797 Eigenvalues --- 0.36661 0.36706 0.36828 0.40602 0.46031 Eigenvalues --- 0.47956 0.53220 0.56389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.83809783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44019 -0.44019 Iteration 1 RMS(Cart)= 0.00076587 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02192 -0.00002 0.00013 -0.00017 -0.00003 2.02188 R2 2.71561 -0.00018 0.00004 -0.00040 -0.00036 2.71525 R3 2.70443 0.00025 0.00087 0.00021 0.00109 2.70551 R4 1.90187 -0.00006 -0.00106 0.00064 -0.00042 1.90146 R5 2.73861 0.00017 -0.00020 0.00076 0.00056 2.73917 R6 2.66753 -0.00055 -0.00129 -0.00078 -0.00208 2.66545 R7 2.64915 -0.00001 0.00012 0.00003 0.00014 2.64929 R8 2.08034 -0.00002 0.00005 -0.00009 -0.00004 2.08030 R9 2.06605 -0.00005 0.00016 -0.00030 -0.00015 2.06590 R10 2.08034 -0.00002 0.00005 -0.00009 -0.00004 2.08030 R11 2.03305 0.00001 0.00016 -0.00010 0.00006 2.03311 R12 2.55888 0.00013 0.00065 -0.00021 0.00044 2.55932 R13 2.03284 -0.00002 -0.00013 0.00003 -0.00010 2.03274 A1 2.21906 0.00001 0.00003 0.00004 0.00007 2.21913 A2 2.23656 0.00002 0.00020 -0.00001 0.00019 2.23675 A3 1.82757 -0.00003 -0.00023 -0.00003 -0.00026 1.82730 A4 2.19868 -0.00026 -0.00111 -0.00046 -0.00157 2.19711 A5 1.88907 0.00013 0.00054 0.00001 0.00055 1.88962 A6 2.19544 0.00013 0.00057 0.00045 0.00101 2.19645 A7 2.18622 -0.00004 -0.00050 -0.00030 -0.00079 2.18543 A8 1.90260 -0.00013 -0.00035 -0.00008 -0.00043 1.90217 A9 2.19437 0.00017 0.00085 0.00037 0.00122 2.19559 A10 1.95554 0.00002 -0.00039 0.00058 0.00019 1.95573 A11 1.89666 -0.00006 0.00064 -0.00107 -0.00043 1.89623 A12 1.95554 0.00002 -0.00039 0.00058 0.00019 1.95573 A13 1.88284 0.00001 0.00004 -0.00006 -0.00002 1.88283 A14 1.88775 -0.00001 0.00009 -0.00001 0.00008 1.88783 A15 1.88284 0.00001 0.00004 -0.00006 -0.00002 1.88283 A16 2.12222 0.00003 0.00016 0.00034 0.00049 2.12272 A17 1.90466 0.00010 -0.00001 0.00042 0.00041 1.90507 A18 2.25630 -0.00012 -0.00015 -0.00076 -0.00090 2.25540 A19 1.90089 -0.00007 0.00005 -0.00032 -0.00028 1.90061 A20 2.13263 0.00004 -0.00005 0.00028 0.00022 2.13285 A21 2.24967 0.00003 0.00001 0.00004 0.00005 2.24972 D1 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.07883 0.00001 -0.00023 0.00041 0.00018 -2.07864 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 2.07881 -0.00001 0.00023 -0.00042 -0.00019 2.07861 D12 1.06277 0.00001 -0.00023 0.00041 0.00019 1.06296 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.06278 -0.00001 0.00023 -0.00042 -0.00019 -1.06297 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 -0.00001 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 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.419070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451866 -0.810482 -0.000002 2 1 0 0.192704 -1.848553 0.000003 3 1 0 -1.431303 0.274561 -0.000001 4 7 0 1.773226 -0.246082 0.000002 5 7 0 -0.426140 0.320383 -0.000001 6 6 0 3.015880 -0.992324 -0.000001 7 1 0 3.625691 -0.779780 0.891526 8 1 0 2.782246 -2.060295 0.000008 9 1 0 3.625680 -0.779792 -0.891539 10 6 0 1.653687 1.159339 0.000002 11 1 0 2.518710 1.799059 0.000004 12 6 0 0.341261 1.493644 0.000001 13 1 0 -0.106677 2.471623 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069933 0.000000 3 H 2.173394 2.673015 0.000000 4 N 1.436850 2.250769 3.246548 0.000000 5 N 1.431695 2.255494 1.006207 2.271144 0.000000 6 C 2.570454 2.950161 4.624115 1.449506 3.683844 7 H 3.296806 3.704387 5.242103 2.123976 4.292146 8 H 2.644372 2.598184 4.817214 2.075932 3.995169 9 H 3.296798 3.704379 5.242097 2.123977 4.292141 10 C 2.307503 3.343933 3.209362 1.410496 2.242662 11 H 3.328896 4.326127 4.233993 2.176775 3.295243 12 C 2.306779 3.345497 2.151313 2.253257 1.401943 13 H 3.329291 4.330537 2.565486 3.304535 2.174830 6 7 8 9 10 6 C 0.000000 7 H 1.100847 0.000000 8 H 1.093227 1.773675 0.000000 9 H 1.100848 1.783065 1.773675 0.000000 10 C 2.546610 2.905821 3.411699 2.905827 0.000000 11 H 2.835313 2.944593 3.868342 2.944606 1.075874 12 C 3.651524 4.092768 4.311484 4.092770 1.354335 13 H 4.663613 5.029612 5.374398 5.029615 2.195671 11 12 13 11 H 0.000000 12 C 2.198764 0.000000 13 H 2.710165 1.075682 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163803 -1.162122 0.000002 2 1 0 -0.144372 -2.186712 -0.000003 3 1 0 2.336981 -1.192783 0.000002 4 7 0 -0.683047 -0.001353 -0.000002 5 7 0 1.496644 -0.639353 0.000001 6 6 0 -2.132541 -0.007117 0.000001 7 1 0 -2.547876 0.487394 -0.891526 8 1 0 -2.477945 -1.044346 -0.000007 9 1 0 -2.547873 0.487378 0.891539 10 6 0 0.138426 1.145241 -0.000002 11 1 0 -0.277757 2.137358 -0.000003 12 6 0 1.437208 0.761330 -0.000001 13 1 0 2.322288 1.372661 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3449714 3.3783671 2.4420415 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 231.2637444182 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.96D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000123 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 Keep R1 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.575541372 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088696 0.000012969 -0.000000680 2 1 -0.000008868 0.000008797 0.000000345 3 1 -0.000133555 -0.000011089 -0.000000050 4 7 -0.000089359 0.000095822 0.000000278 5 7 0.000094170 -0.000060999 0.000000149 6 6 0.000086551 -0.000080757 -0.000000098 7 1 -0.000027725 0.000013593 -0.000016778 8 1 -0.000017690 0.000010351 0.000000027 9 1 -0.000027699 0.000013533 0.000016733 10 6 -0.000029170 -0.000105796 0.000000044 11 1 -0.000025321 0.000030240 0.000000008 12 6 0.000083536 0.000063574 0.000000025 13 1 0.000006435 0.000009761 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133555 RMS 0.000050016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133853 RMS 0.000027857 Search for a local minimum. Step number 6 out of a maximum of 70 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= -1.57D-06 DEPred=-1.42D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-03 DXNew= 8.4853D-01 1.1359D-02 Trust test= 1.10D+00 RLast= 3.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00673 0.01386 0.01959 0.02048 0.02177 Eigenvalues --- 0.02274 0.02302 0.02422 0.07073 0.07410 Eigenvalues --- 0.12973 0.15510 0.16000 0.16000 0.16005 Eigenvalues --- 0.16278 0.16735 0.20440 0.22619 0.23375 Eigenvalues --- 0.31530 0.33583 0.34556 0.34687 0.34833 Eigenvalues --- 0.36660 0.36700 0.36894 0.40619 0.46322 Eigenvalues --- 0.47937 0.53516 0.54572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.63132774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14549 -0.13790 -0.00758 Iteration 1 RMS(Cart)= 0.00017015 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02188 -0.00001 0.00000 -0.00002 -0.00002 2.02186 R2 2.71525 -0.00007 -0.00005 -0.00012 -0.00017 2.71508 R3 2.70551 -0.00001 0.00017 -0.00011 0.00006 2.70557 R4 1.90146 0.00013 -0.00008 0.00033 0.00025 1.90170 R5 2.73917 0.00003 0.00008 0.00006 0.00013 2.73930 R6 2.66545 -0.00005 -0.00032 0.00003 -0.00030 2.66515 R7 2.64929 0.00006 0.00002 0.00014 0.00017 2.64945 R8 2.08030 -0.00003 0.00000 -0.00008 -0.00008 2.08022 R9 2.06590 -0.00001 -0.00002 0.00000 -0.00002 2.06588 R10 2.08030 -0.00003 0.00000 -0.00008 -0.00008 2.08022 R11 2.03311 0.00000 0.00001 -0.00001 0.00000 2.03311 R12 2.55932 -0.00005 0.00008 -0.00012 -0.00004 2.55928 R13 2.03274 0.00001 -0.00002 0.00002 0.00000 2.03275 A1 2.21913 0.00001 0.00001 0.00006 0.00007 2.21920 A2 2.23675 -0.00001 0.00003 -0.00010 -0.00007 2.23668 A3 1.82730 0.00000 -0.00004 0.00004 0.00000 1.82730 A4 2.19711 -0.00005 -0.00025 -0.00006 -0.00030 2.19681 A5 1.88962 0.00002 0.00009 0.00000 0.00009 1.88971 A6 2.19645 0.00003 0.00016 0.00006 0.00021 2.19667 A7 2.18543 0.00001 -0.00012 0.00005 -0.00008 2.18535 A8 1.90217 -0.00002 -0.00007 -0.00002 -0.00009 1.90208 A9 2.19559 0.00002 0.00019 -0.00003 0.00017 2.19575 A10 1.95573 -0.00002 0.00002 -0.00020 -0.00018 1.95555 A11 1.89623 -0.00002 -0.00005 -0.00005 -0.00010 1.89613 A12 1.95573 -0.00002 0.00002 -0.00020 -0.00018 1.95555 A13 1.88283 0.00002 0.00000 0.00019 0.00018 1.88301 A14 1.88783 0.00002 0.00001 0.00010 0.00011 1.88794 A15 1.88283 0.00002 0.00000 0.00019 0.00018 1.88301 A16 2.12272 0.00003 0.00007 0.00020 0.00027 2.12299 A17 1.90507 0.00002 0.00006 0.00002 0.00008 1.90514 A18 2.25540 -0.00005 -0.00013 -0.00022 -0.00035 2.25505 A19 1.90061 -0.00002 -0.00004 -0.00004 -0.00008 1.90054 A20 2.13285 0.00002 0.00003 0.00008 0.00011 2.13296 A21 2.24972 0.00000 0.00001 -0.00004 -0.00003 2.24969 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.07864 0.00000 0.00002 -0.00009 -0.00006 -2.07870 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 2.07861 0.00000 -0.00002 0.00008 0.00005 2.07866 D12 1.06296 0.00000 0.00002 -0.00008 -0.00006 1.06290 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D14 -1.06297 0.00000 -0.00002 0.00008 0.00005 -1.06292 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.156113D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0699 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4369 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.4317 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0062 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(4,10) 1.4105 -DE/DX = -0.0001 ! ! R7 R(5,12) 1.4019 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3543 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.1468 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.1564 -DE/DX = 0.0 ! ! A3 A(4,1,5) 104.6968 -DE/DX = 0.0 ! ! A4 A(1,4,6) 125.8851 -DE/DX = 0.0 ! ! A5 A(1,4,10) 108.2675 -DE/DX = 0.0 ! ! A6 A(6,4,10) 125.8474 -DE/DX = 0.0 ! ! A7 A(1,5,3) 125.2157 -DE/DX = 0.0 ! ! A8 A(1,5,12) 108.9864 -DE/DX = 0.0 ! ! A9 A(3,5,12) 125.7979 -DE/DX = 0.0 ! ! A10 A(4,6,7) 112.0549 -DE/DX = 0.0 ! ! A11 A(4,6,8) 108.6459 -DE/DX = 0.0 ! ! A12 A(4,6,9) 112.055 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.878 -DE/DX = 0.0 ! ! A14 A(7,6,9) 108.1645 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.878 -DE/DX = 0.0 ! ! A16 A(4,10,11) 121.6229 -DE/DX = 0.0 ! ! A17 A(4,10,12) 109.1522 -DE/DX = 0.0 ! ! A18 A(11,10,12) 129.2249 -DE/DX = 0.0 ! ! A19 A(5,12,10) 108.8971 -DE/DX = 0.0 ! ! A20 A(5,12,13) 122.2034 -DE/DX = 0.0 ! ! A21 A(10,12,13) 128.8995 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) 0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -179.9996 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -179.9998 -DE/DX = 0.0 ! ! D4 D(5,1,4,10) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,3) -0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9996 -DE/DX = 0.0 ! ! D7 D(4,1,5,3) -179.9999 -DE/DX = 0.0 ! ! D8 D(4,1,5,12) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -119.0974 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,4,6,9) 119.0958 -DE/DX = 0.0 ! ! D12 D(10,4,6,7) 60.903 -DE/DX = 0.0 ! ! D13 D(10,4,6,8) 179.9996 -DE/DX = 0.0 ! ! D14 D(10,4,6,9) -60.9038 -DE/DX = 0.0 ! ! D15 D(1,4,10,11) -179.9999 -DE/DX = 0.0 ! ! D16 D(1,4,10,12) 0.0001 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -0.0003 -DE/DX = 0.0 ! ! D18 D(6,4,10,12) 179.9998 -DE/DX = 0.0 ! ! D19 D(1,5,12,10) -0.0001 -DE/DX = 0.0 ! ! D20 D(1,5,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(3,5,12,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,5,12,13) 0.0 -DE/DX = 0.0 ! ! D23 D(4,10,12,5) 0.0 -DE/DX = 0.0 ! ! D24 D(4,10,12,13) 179.9999 -DE/DX = 0.0 ! ! D25 D(11,10,12,5) -180.0 -DE/DX = 0.0 ! ! D26 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451866 -0.810482 -0.000002 2 1 0 0.192704 -1.848553 0.000003 3 1 0 -1.431303 0.274561 -0.000001 4 7 0 1.773226 -0.246082 0.000002 5 7 0 -0.426140 0.320383 -0.000001 6 6 0 3.015880 -0.992324 -0.000001 7 1 0 3.625691 -0.779780 0.891526 8 1 0 2.782246 -2.060295 0.000008 9 1 0 3.625680 -0.779792 -0.891539 10 6 0 1.653687 1.159339 0.000002 11 1 0 2.518710 1.799059 0.000004 12 6 0 0.341261 1.493644 0.000001 13 1 0 -0.106677 2.471623 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069933 0.000000 3 H 2.173394 2.673015 0.000000 4 N 1.436850 2.250769 3.246548 0.000000 5 N 1.431695 2.255494 1.006207 2.271144 0.000000 6 C 2.570454 2.950161 4.624115 1.449506 3.683844 7 H 3.296806 3.704387 5.242103 2.123976 4.292146 8 H 2.644372 2.598184 4.817214 2.075932 3.995169 9 H 3.296798 3.704379 5.242097 2.123977 4.292141 10 C 2.307503 3.343933 3.209362 1.410496 2.242662 11 H 3.328896 4.326127 4.233993 2.176775 3.295243 12 C 2.306779 3.345497 2.151313 2.253257 1.401943 13 H 3.329291 4.330537 2.565486 3.304535 2.174830 6 7 8 9 10 6 C 0.000000 7 H 1.100847 0.000000 8 H 1.093227 1.773675 0.000000 9 H 1.100848 1.783065 1.773675 0.000000 10 C 2.546610 2.905821 3.411699 2.905827 0.000000 11 H 2.835313 2.944593 3.868342 2.944606 1.075874 12 C 3.651524 4.092768 4.311484 4.092770 1.354335 13 H 4.663613 5.029612 5.374398 5.029615 2.195671 11 12 13 11 H 0.000000 12 C 2.198764 0.000000 13 H 2.710165 1.075682 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163803 -1.162122 0.000002 2 1 0 -0.144372 -2.186712 -0.000003 3 1 0 2.336981 -1.192783 0.000002 4 7 0 -0.683047 -0.001353 -0.000002 5 7 0 1.496644 -0.639353 0.000001 6 6 0 -2.132541 -0.007117 0.000001 7 1 0 -2.547876 0.487394 -0.891526 8 1 0 -2.477945 -1.044346 -0.000007 9 1 0 -2.547873 0.487378 0.891539 10 6 0 0.138426 1.145241 -0.000002 11 1 0 -0.277757 2.137358 -0.000003 12 6 0 1.437208 0.761330 -0.000001 13 1 0 2.322288 1.372661 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3449714 3.3783671 2.4420415 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.26305 -14.25856 -10.14856 -10.13347 -10.12786 Alpha occ. eigenvalues -- -10.12575 -0.96959 -0.87247 -0.73689 -0.69324 Alpha occ. eigenvalues -- -0.59864 -0.56412 -0.53696 -0.44791 -0.44037 Alpha occ. eigenvalues -- -0.43186 -0.41304 -0.40822 -0.37490 -0.37118 Alpha occ. eigenvalues -- -0.26342 -0.21845 -0.04266 Alpha virt. eigenvalues -- 0.07077 0.11771 0.13467 0.16001 0.16497 Alpha virt. eigenvalues -- 0.17801 0.19178 0.20194 0.22004 0.25350 Alpha virt. eigenvalues -- 0.26661 0.38454 0.39133 0.47949 0.64606 Alpha virt. eigenvalues -- 0.66369 0.69527 0.72200 0.75099 0.76372 Alpha virt. eigenvalues -- 0.80127 0.81597 0.84422 0.87754 0.89686 Alpha virt. eigenvalues -- 0.99171 1.00917 1.02200 1.04657 1.09972 Alpha virt. eigenvalues -- 1.10889 1.11511 1.15763 1.26050 1.26823 Alpha virt. eigenvalues -- 1.33239 1.41071 1.53985 1.67125 1.72325 Alpha virt. eigenvalues -- 1.74916 1.81810 1.97524 2.68756 2.74271 Beta occ. eigenvalues -- -14.25787 -14.25404 -10.14891 -10.13385 -10.12777 Beta occ. eigenvalues -- -10.11576 -0.95973 -0.86263 -0.73322 -0.68540 Beta occ. eigenvalues -- -0.59132 -0.55781 -0.53224 -0.44462 -0.43063 Beta occ. eigenvalues -- -0.42940 -0.40873 -0.40605 -0.36891 -0.35784 Beta occ. eigenvalues -- -0.23669 -0.18878 Beta virt. eigenvalues -- 0.07138 0.07829 0.12011 0.13715 0.16206 Beta virt. eigenvalues -- 0.17150 0.18255 0.19567 0.20628 0.22420 Beta virt. eigenvalues -- 0.26057 0.27132 0.39432 0.39879 0.48159 Beta virt. eigenvalues -- 0.64660 0.66752 0.71196 0.72329 0.75293 Beta virt. eigenvalues -- 0.76400 0.81826 0.82600 0.85841 0.88186 Beta virt. eigenvalues -- 0.90016 0.99295 1.00929 1.02515 1.04818 Beta virt. eigenvalues -- 1.10131 1.11104 1.11770 1.17886 1.26103 Beta virt. eigenvalues -- 1.28913 1.34007 1.42380 1.54253 1.67505 Beta virt. eigenvalues -- 1.72399 1.75216 1.82466 1.97910 2.69764 Beta virt. eigenvalues -- 2.75192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178619 0.381495 -0.023012 0.253136 0.243740 -0.038753 2 H 0.381495 0.479206 -0.000598 -0.028479 -0.027521 -0.000030 3 H -0.023012 -0.000598 0.392630 0.002165 0.344272 -0.000040 4 N 0.253136 -0.028479 0.002165 7.113771 -0.044074 0.296835 5 N 0.243740 -0.027521 0.344272 -0.044074 7.020527 0.001921 6 C -0.038753 -0.000030 -0.000040 0.296835 0.001921 5.055905 7 H 0.002445 -0.000024 0.000001 -0.045497 -0.000062 0.352997 8 H -0.003678 0.001910 -0.000002 -0.028802 0.000032 0.370306 9 H 0.002445 -0.000024 0.000001 -0.045497 -0.000062 0.352996 10 C -0.091829 0.002067 0.003695 0.271693 -0.064087 -0.041651 11 H 0.002879 -0.000046 -0.000059 -0.033163 0.002617 0.000264 12 C -0.091112 0.002232 -0.024311 -0.063394 0.265271 0.002664 13 H 0.002827 -0.000039 -0.001430 0.002568 -0.033418 -0.000055 7 8 9 10 11 12 1 C 0.002445 -0.003678 0.002445 -0.091829 0.002879 -0.091112 2 H -0.000024 0.001910 -0.000024 0.002067 -0.000046 0.002232 3 H 0.000001 -0.000002 0.000001 0.003695 -0.000059 -0.024311 4 N -0.045497 -0.028802 -0.045497 0.271693 -0.033163 -0.063394 5 N -0.000062 0.000032 -0.000062 -0.064087 0.002617 0.265271 6 C 0.352997 0.370306 0.352996 -0.041651 0.000264 0.002664 7 H 0.576447 -0.027928 -0.050833 -0.000513 0.000492 0.000179 8 H -0.027928 0.508505 -0.027929 0.002746 -0.000024 -0.000143 9 H -0.050833 -0.027929 0.576450 -0.000513 0.000492 0.000179 10 C -0.000513 0.002746 -0.000513 4.945494 0.384407 0.592676 11 H 0.000492 -0.000024 0.000492 0.384407 0.483187 -0.033361 12 C 0.000179 -0.000143 0.000179 0.592676 -0.033361 4.936571 13 H 0.000000 0.000001 0.000000 -0.033763 -0.001523 0.385104 13 1 C 0.002827 2 H -0.000039 3 H -0.001430 4 N 0.002568 5 N -0.033418 6 C -0.000055 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C -0.033763 11 H -0.001523 12 C 0.385104 13 H 0.483750 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.991527 -0.003554 -0.000851 -0.156633 -0.154469 -0.006275 2 H -0.003554 -0.037114 0.000060 -0.000405 -0.000387 0.000225 3 H -0.000851 0.000060 -0.008540 0.000004 -0.001578 0.000001 4 N -0.156633 -0.000405 0.000004 0.391543 0.010224 0.011290 5 N -0.154469 -0.000387 -0.001578 0.010224 0.355195 0.000127 6 C -0.006275 0.000225 0.000001 0.011290 0.000127 -0.016768 7 H 0.001901 -0.000005 0.000000 -0.008113 -0.000027 -0.006398 8 H -0.000158 -0.000086 0.000000 -0.000043 0.000001 0.000832 9 H 0.001901 -0.000005 0.000000 -0.008113 -0.000027 -0.006399 10 C 0.014073 -0.000043 -0.000055 -0.045929 -0.004786 -0.000974 11 H 0.000059 0.000002 0.000000 0.000127 -0.000012 0.000056 12 C 0.011021 -0.000056 0.000196 -0.002537 -0.032445 -0.000110 13 H 0.000060 0.000002 0.000077 -0.000005 0.000105 0.000000 7 8 9 10 11 12 1 C 0.001901 -0.000158 0.001901 0.014073 0.000059 0.011021 2 H -0.000005 -0.000086 -0.000005 -0.000043 0.000002 -0.000056 3 H 0.000000 0.000000 0.000000 -0.000055 0.000000 0.000196 4 N -0.008113 -0.000043 -0.008113 -0.045929 0.000127 -0.002537 5 N -0.000027 0.000001 -0.000027 -0.004786 -0.000012 -0.032445 6 C -0.006398 0.000832 -0.006399 -0.000974 0.000056 -0.000110 7 H 0.038933 -0.000210 -0.010174 0.001189 -0.000017 0.000031 8 H -0.000210 0.000207 -0.000211 -0.000012 0.000001 0.000001 9 H -0.010174 -0.000211 0.038935 0.001189 -0.000017 0.000031 10 C 0.001189 -0.000012 0.001189 0.023765 0.000307 0.020775 11 H -0.000017 0.000001 -0.000017 0.000307 -0.002258 -0.000032 12 C 0.000031 0.000001 0.000031 0.020775 -0.000032 -0.025133 13 H 0.000000 0.000000 0.000000 -0.000043 0.000027 0.000413 13 1 C 0.000060 2 H 0.000002 3 H 0.000077 4 N -0.000005 5 N 0.000105 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.000043 11 H 0.000027 12 C 0.000413 13 H -0.000527 Mulliken charges and spin densities: 1 2 1 C 0.180799 0.698602 2 H 0.189851 -0.041366 3 H 0.306687 -0.010685 4 N -0.651263 0.191411 5 N -0.709155 0.171922 6 C -0.353358 -0.024393 7 H 0.192296 0.017111 8 H 0.205007 0.000322 9 H 0.192295 0.017112 10 C 0.029577 0.009456 11 H 0.193840 -0.001756 12 C 0.027446 -0.027843 13 H 0.195978 0.000107 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.370650 0.657236 4 N -0.651263 0.191411 5 N -0.402469 0.161237 6 C 0.236240 0.010151 10 C 0.223418 0.007700 12 C 0.223424 -0.027736 Electronic spatial extent (au): = 528.0702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1641 Y= -0.1286 Z= 0.0000 Tot= 0.2085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4304 YY= -31.8971 ZZ= -40.4495 XY= -1.1667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8286 YY= 1.3619 ZZ= -7.1905 XY= -1.1667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2957 YYY= -3.4098 ZZZ= 0.0000 XYY= 3.1295 XXY= -4.9192 XXZ= 0.0000 XZZ= -2.2421 YZZ= 0.1699 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.7105 YYYY= -179.3641 ZZZZ= -45.8399 XXXY= -10.6706 XXXZ= 0.0001 YYYX= -5.1753 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -91.8388 XXZZ= -84.7726 YYZZ= -47.3310 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -2.9674 N-N= 2.312637444182D+02 E-N=-1.077030700620D+03 KE= 2.621326333076D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.08404 94.48092 33.71314 31.51544 2 H(1) -0.01183 -52.88197 -18.86960 -17.63953 3 H(1) -0.00385 -17.21590 -6.14306 -5.74261 4 N(14) 0.04042 13.05974 4.66004 4.35626 5 N(14) 0.03301 10.66718 3.80631 3.55819 6 C(13) -0.00868 -9.76339 -3.48382 -3.25672 7 H(1) 0.00478 21.36717 7.62434 7.12732 8 H(1) 0.00007 0.29958 0.10690 0.09993 9 H(1) 0.00478 21.36791 7.62460 7.12757 10 C(13) -0.00215 -2.42230 -0.86434 -0.80799 11 H(1) -0.00060 -2.68432 -0.95783 -0.89539 12 C(13) -0.00652 -7.32867 -2.61505 -2.44458 13 H(1) -0.00010 -0.43774 -0.15620 -0.14602 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.389742 -0.388723 0.778465 2 Atom -0.047126 0.052872 -0.005746 3 Atom 0.026958 -0.014868 -0.012089 4 Atom -0.284853 -0.290561 0.575415 5 Atom -0.243928 -0.262882 0.506810 6 Atom 0.014806 -0.006347 -0.008459 7 Atom 0.007587 -0.003196 -0.004392 8 Atom 0.012435 -0.006246 -0.006189 9 Atom 0.007587 -0.003196 -0.004392 10 Atom -0.016218 0.006263 0.009954 11 Atom -0.004907 0.009228 -0.004321 12 Atom 0.005845 0.018490 -0.024335 13 Atom 0.000045 0.004291 -0.004337 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000979 -0.000002 -0.000003 2 Atom 0.032608 0.000000 0.000001 3 Atom -0.026404 0.000000 0.000000 4 Atom -0.008580 0.000002 0.000000 5 Atom 0.001315 -0.000001 0.000000 6 Atom -0.004801 0.000000 0.000000 7 Atom -0.004464 0.003645 -0.000375 8 Atom 0.002825 0.000000 0.000000 9 Atom -0.004464 -0.003645 0.000375 10 Atom 0.003148 0.000000 0.000000 11 Atom -0.001047 0.000000 0.000000 12 Atom 0.008506 0.000000 0.000000 13 Atom 0.004568 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3903 -52.379 -18.690 -17.472 0.8548 0.5189 0.0000 1 C(13) Bbb -0.3881 -52.083 -18.585 -17.373 -0.5189 0.8548 0.0000 Bcc 0.7785 104.463 37.275 34.845 0.0000 0.0000 1.0000 Baa -0.0568 -30.316 -10.818 -10.112 0.9585 -0.2849 0.0000 2 H(1) Bbb -0.0057 -3.066 -1.094 -1.023 0.0000 0.0000 1.0000 Bcc 0.0626 33.382 11.911 11.135 0.2849 0.9585 0.0000 Baa -0.0276 -14.746 -5.262 -4.919 0.4354 0.9002 0.0000 3 H(1) Bbb -0.0121 -6.450 -2.302 -2.152 0.0000 0.0000 1.0000 Bcc 0.0397 21.196 7.563 7.070 0.9002 -0.4354 0.0000 Baa -0.2967 -11.445 -4.084 -3.818 0.5850 0.8111 0.0000 4 N(14) Bbb -0.2787 -10.747 -3.835 -3.585 0.8111 -0.5850 0.0000 Bcc 0.5754 22.192 7.919 7.403 0.0000 0.0000 1.0000 Baa -0.2630 -10.142 -3.619 -3.383 -0.0689 0.9976 0.0000 5 N(14) Bbb -0.2438 -9.404 -3.356 -3.137 0.9976 0.0689 0.0000 Bcc 0.5068 19.547 6.975 6.520 0.0000 0.0000 1.0000 Baa -0.0085 -1.135 -0.405 -0.379 0.0000 0.0000 1.0000 6 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 0.2115 0.9774 0.0000 Bcc 0.0158 2.126 0.759 0.709 0.9774 -0.2115 0.0000 Baa -0.0059 -3.160 -1.128 -1.054 -0.3772 -0.5111 0.7723 7 H(1) Bbb -0.0041 -2.214 -0.790 -0.739 0.1214 0.7994 0.5884 Bcc 0.0101 5.374 1.918 1.793 0.9181 -0.3157 0.2395 Baa -0.0067 -3.556 -1.269 -1.186 -0.1463 0.9892 0.0000 8 H(1) Bbb -0.0062 -3.302 -1.178 -1.101 0.0000 0.0000 1.0000 Bcc 0.0129 6.858 2.447 2.288 0.9892 0.1463 0.0000 Baa -0.0059 -3.160 -1.128 -1.054 0.3772 0.5111 0.7723 9 H(1) Bbb -0.0041 -2.214 -0.790 -0.739 0.1214 0.7995 -0.5883 Bcc 0.0101 5.374 1.918 1.793 0.9181 -0.3157 -0.2395 Baa -0.0167 -2.234 -0.797 -0.745 0.9907 -0.1361 0.0000 10 C(13) Bbb 0.0067 0.899 0.321 0.300 0.1361 0.9907 0.0000 Bcc 0.0100 1.336 0.477 0.446 0.0000 0.0000 1.0000 Baa -0.0050 -2.659 -0.949 -0.887 0.9973 0.0735 0.0000 11 H(1) Bbb -0.0043 -2.306 -0.823 -0.769 0.0000 0.0000 1.0000 Bcc 0.0093 4.965 1.772 1.656 -0.0735 0.9973 0.0000 Baa -0.0243 -3.266 -1.165 -1.089 0.0000 0.0000 1.0000 12 C(13) Bbb 0.0016 0.211 0.075 0.070 0.8935 -0.4491 0.0000 Bcc 0.0228 3.055 1.090 1.019 0.4491 0.8935 0.0000 Baa -0.0043 -2.314 -0.826 -0.772 0.0000 0.0000 1.0000 13 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.8431 -0.5378 0.0000 Bcc 0.0072 3.844 1.372 1.282 0.5378 0.8431 0.0000 --------------------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|FOpt|UB3LYP|3-21G|C4H7N2(2)|ROBERTISLA|13-May-202 6|0||# opt freq b3lyp/3-21g geom=connectivity||1-methyl-imidazolium ch loride a)||0,2|C,0.451865944,-0.8104817593,-0.0000023294|H,0.192703948 7,-1.8485531898,0.0000028126|H,-1.4313033749,0.2745605575,-0.000001494 6|N,1.7732256359,-0.2460818144,0.0000021885|N,-0.4261404165,0.32038343 25,-0.0000007256|C,3.0158798052,-0.9923244909,-0.0000013455|H,3.625690 5429,-0.7797799975,0.89152577|H,2.7822459248,-2.0602951455,0.000007537 7|H,3.6256799175,-0.7797924643,-0.8915389427|C,1.6536874551,1.15933920 11,0.0000018839|H,2.5187096635,1.7990591678,0.0000035515|C,0.341260778 5,1.4936437857,0.0000007325|H,-0.1066768248,2.4716227171,0.0000013565| |Version=EM64W-G16RevC.01|State=2-A|HF=-264.5755414|S2=0.75538|S2-1=0. |S2A=0.75002|RMSD=9.697e-009|RMSF=5.002e-005|Dipole=-0.0813458,-0.0104 529,0.0000042|Quadrupole=4.2272977,1.1186891,-5.3459869,-1.0457663,0.0 000013,-0.00001|PG=C01 [X(C4H7N2)]||@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 57.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 17:11:25 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=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: "D:\IR_IMIDA_A&B_OPT_ION.chk" -------------------------------- 1-methyl-imidazolium chloride a) -------------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.451865944,-0.8104817593,-0.0000023294 H,0,0.1927039487,-1.8485531898,0.0000028126 H,0,-1.4313033749,0.2745605575,-0.0000014946 N,0,1.7732256359,-0.2460818144,0.0000021885 N,0,-0.4261404165,0.3203834325,-0.0000007256 C,0,3.0158798052,-0.9923244909,-0.0000013455 H,0,3.6256905429,-0.7797799975,0.89152577 H,0,2.7822459248,-2.0602951455,0.0000075377 H,0,3.6256799175,-0.7797924643,-0.8915389427 C,0,1.6536874551,1.1593392011,0.0000018839 H,0,2.5187096635,1.7990591678,0.0000035515 C,0,0.3412607785,1.4936437857,0.0000007325 H,0,-0.1066768248,2.4716227171,0.0000013565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0699 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4369 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4317 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0062 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.4105 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.4019 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0757 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 127.1468 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.1564 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 104.6968 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 125.8851 calculate D2E/DX2 analytically ! ! A5 A(1,4,10) 108.2675 calculate D2E/DX2 analytically ! ! A6 A(6,4,10) 125.8474 calculate D2E/DX2 analytically ! ! A7 A(1,5,3) 125.2157 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 108.9864 calculate D2E/DX2 analytically ! ! A9 A(3,5,12) 125.7979 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 112.0549 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 108.6459 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 112.055 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 107.878 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 108.1645 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 107.878 calculate D2E/DX2 analytically ! ! A16 A(4,10,11) 121.6229 calculate D2E/DX2 analytically ! ! A17 A(4,10,12) 109.1522 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 129.2249 calculate D2E/DX2 analytically ! ! A19 A(5,12,10) 108.8971 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 122.2034 calculate D2E/DX2 analytically ! ! A21 A(10,12,13) 128.8995 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(5,1,4,10) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,3) -0.0005 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,3) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,12) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -119.0974 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,9) 119.0958 calculate D2E/DX2 analytically ! ! D12 D(10,4,6,7) 60.903 calculate D2E/DX2 analytically ! ! D13 D(10,4,6,8) 179.9996 calculate D2E/DX2 analytically ! ! D14 D(10,4,6,9) -60.9038 calculate D2E/DX2 analytically ! ! D15 D(1,4,10,11) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(1,4,10,12) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(6,4,10,11) -0.0003 calculate D2E/DX2 analytically ! ! D18 D(6,4,10,12) 179.9998 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,10) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(1,5,12,13) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,5,12,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,5,12,13) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,10,12,5) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,10,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D25 D(11,10,12,5) -180.0 calculate D2E/DX2 analytically ! ! D26 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451866 -0.810482 -0.000002 2 1 0 0.192704 -1.848553 0.000003 3 1 0 -1.431303 0.274561 -0.000001 4 7 0 1.773226 -0.246082 0.000002 5 7 0 -0.426140 0.320383 -0.000001 6 6 0 3.015880 -0.992324 -0.000001 7 1 0 3.625691 -0.779780 0.891526 8 1 0 2.782246 -2.060295 0.000008 9 1 0 3.625680 -0.779792 -0.891539 10 6 0 1.653687 1.159339 0.000002 11 1 0 2.518710 1.799059 0.000004 12 6 0 0.341261 1.493644 0.000001 13 1 0 -0.106677 2.471623 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069933 0.000000 3 H 2.173394 2.673015 0.000000 4 N 1.436850 2.250769 3.246548 0.000000 5 N 1.431695 2.255494 1.006207 2.271144 0.000000 6 C 2.570454 2.950161 4.624115 1.449506 3.683844 7 H 3.296806 3.704387 5.242103 2.123976 4.292146 8 H 2.644372 2.598184 4.817214 2.075932 3.995169 9 H 3.296798 3.704379 5.242097 2.123977 4.292141 10 C 2.307503 3.343933 3.209362 1.410496 2.242662 11 H 3.328896 4.326127 4.233993 2.176775 3.295243 12 C 2.306779 3.345497 2.151313 2.253257 1.401943 13 H 3.329291 4.330537 2.565486 3.304535 2.174830 6 7 8 9 10 6 C 0.000000 7 H 1.100847 0.000000 8 H 1.093227 1.773675 0.000000 9 H 1.100848 1.783065 1.773675 0.000000 10 C 2.546610 2.905821 3.411699 2.905827 0.000000 11 H 2.835313 2.944593 3.868342 2.944606 1.075874 12 C 3.651524 4.092768 4.311484 4.092770 1.354335 13 H 4.663613 5.029612 5.374398 5.029615 2.195671 11 12 13 11 H 0.000000 12 C 2.198764 0.000000 13 H 2.710165 1.075682 0.000000 Stoichiometry C4H7N2(2) Framework group C1[X(C4H7N2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163803 -1.162122 0.000002 2 1 0 -0.144372 -2.186712 -0.000003 3 1 0 2.336981 -1.192783 0.000002 4 7 0 -0.683047 -0.001353 -0.000002 5 7 0 1.496644 -0.639353 0.000001 6 6 0 -2.132541 -0.007117 0.000001 7 1 0 -2.547876 0.487394 -0.891526 8 1 0 -2.477945 -1.044346 -0.000007 9 1 0 -2.547873 0.487378 0.891539 10 6 0 0.138426 1.145241 -0.000002 11 1 0 -0.277757 2.137358 -0.000003 12 6 0 1.437208 0.761330 -0.000001 13 1 0 2.322288 1.372661 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3449714 3.3783671 2.4420415 Standard basis: 3-21G (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 111 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 231.2637444182 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.96D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "D:\IR_IMIDA_A&B_OPT_ION.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 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 Keep R1 and R2 ints in memory in canonical form, NReq=6400941. 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(UB3LYP) = -264.575541372 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 68 NOA= 23 NOB= 22 NVA= 45 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=6410558. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.87D-15 2.38D-09 XBig12= 1.66D+02 8.02D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.87D-15 2.38D-09 XBig12= 2.61D+01 1.66D+00. 39 vectors produced by pass 2 Test12= 4.87D-15 2.38D-09 XBig12= 1.85D-01 1.59D-01. 39 vectors produced by pass 3 Test12= 4.87D-15 2.38D-09 XBig12= 5.16D-04 4.55D-03. 39 vectors produced by pass 4 Test12= 4.87D-15 2.38D-09 XBig12= 1.80D-06 2.40D-04. 39 vectors produced by pass 5 Test12= 4.87D-15 2.38D-09 XBig12= 3.91D-09 9.17D-06. 13 vectors produced by pass 6 Test12= 4.87D-15 2.38D-09 XBig12= 8.10D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 4.87D-15 2.38D-09 XBig12= 1.96D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 250 with 42 vectors. Isotropic polarizability for W= 0.000000 47.97 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (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) Beta Orbitals: Occupied (A) (A) (A) (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.26305 -14.25856 -10.14856 -10.13347 -10.12786 Alpha occ. eigenvalues -- -10.12575 -0.96959 -0.87247 -0.73689 -0.69324 Alpha occ. eigenvalues -- -0.59864 -0.56412 -0.53696 -0.44791 -0.44037 Alpha occ. eigenvalues -- -0.43186 -0.41304 -0.40822 -0.37490 -0.37118 Alpha occ. eigenvalues -- -0.26342 -0.21845 -0.04266 Alpha virt. eigenvalues -- 0.07077 0.11771 0.13467 0.16001 0.16497 Alpha virt. eigenvalues -- 0.17801 0.19178 0.20194 0.22004 0.25350 Alpha virt. eigenvalues -- 0.26661 0.38454 0.39133 0.47949 0.64606 Alpha virt. eigenvalues -- 0.66369 0.69527 0.72200 0.75099 0.76372 Alpha virt. eigenvalues -- 0.80127 0.81597 0.84422 0.87754 0.89686 Alpha virt. eigenvalues -- 0.99171 1.00917 1.02200 1.04657 1.09972 Alpha virt. eigenvalues -- 1.10889 1.11511 1.15763 1.26050 1.26823 Alpha virt. eigenvalues -- 1.33239 1.41071 1.53985 1.67125 1.72325 Alpha virt. eigenvalues -- 1.74916 1.81810 1.97524 2.68756 2.74271 Beta occ. eigenvalues -- -14.25787 -14.25404 -10.14891 -10.13385 -10.12777 Beta occ. eigenvalues -- -10.11576 -0.95973 -0.86263 -0.73322 -0.68540 Beta occ. eigenvalues -- -0.59132 -0.55781 -0.53224 -0.44462 -0.43063 Beta occ. eigenvalues -- -0.42940 -0.40873 -0.40605 -0.36891 -0.35784 Beta occ. eigenvalues -- -0.23669 -0.18878 Beta virt. eigenvalues -- 0.07138 0.07829 0.12011 0.13715 0.16206 Beta virt. eigenvalues -- 0.17150 0.18255 0.19567 0.20628 0.22420 Beta virt. eigenvalues -- 0.26057 0.27132 0.39432 0.39879 0.48159 Beta virt. eigenvalues -- 0.64660 0.66752 0.71196 0.72329 0.75293 Beta virt. eigenvalues -- 0.76400 0.81826 0.82600 0.85841 0.88186 Beta virt. eigenvalues -- 0.90016 0.99295 1.00929 1.02515 1.04818 Beta virt. eigenvalues -- 1.10131 1.11104 1.11770 1.17886 1.26103 Beta virt. eigenvalues -- 1.28913 1.34007 1.42380 1.54253 1.67505 Beta virt. eigenvalues -- 1.72399 1.75216 1.82466 1.97910 2.69764 Beta virt. eigenvalues -- 2.75192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178620 0.381495 -0.023012 0.253136 0.243740 -0.038753 2 H 0.381495 0.479206 -0.000598 -0.028479 -0.027521 -0.000030 3 H -0.023012 -0.000598 0.392630 0.002165 0.344272 -0.000040 4 N 0.253136 -0.028479 0.002165 7.113771 -0.044074 0.296835 5 N 0.243740 -0.027521 0.344272 -0.044074 7.020527 0.001921 6 C -0.038753 -0.000030 -0.000040 0.296835 0.001921 5.055905 7 H 0.002445 -0.000024 0.000001 -0.045497 -0.000062 0.352997 8 H -0.003678 0.001910 -0.000002 -0.028802 0.000032 0.370306 9 H 0.002445 -0.000024 0.000001 -0.045497 -0.000062 0.352996 10 C -0.091829 0.002067 0.003695 0.271693 -0.064087 -0.041651 11 H 0.002879 -0.000046 -0.000059 -0.033163 0.002617 0.000264 12 C -0.091112 0.002232 -0.024311 -0.063394 0.265271 0.002664 13 H 0.002827 -0.000039 -0.001430 0.002568 -0.033418 -0.000055 7 8 9 10 11 12 1 C 0.002445 -0.003678 0.002445 -0.091829 0.002879 -0.091112 2 H -0.000024 0.001910 -0.000024 0.002067 -0.000046 0.002232 3 H 0.000001 -0.000002 0.000001 0.003695 -0.000059 -0.024311 4 N -0.045497 -0.028802 -0.045497 0.271693 -0.033163 -0.063394 5 N -0.000062 0.000032 -0.000062 -0.064087 0.002617 0.265271 6 C 0.352997 0.370306 0.352996 -0.041651 0.000264 0.002664 7 H 0.576447 -0.027928 -0.050833 -0.000513 0.000492 0.000179 8 H -0.027928 0.508504 -0.027929 0.002746 -0.000024 -0.000143 9 H -0.050833 -0.027929 0.576449 -0.000513 0.000492 0.000179 10 C -0.000513 0.002746 -0.000513 4.945494 0.384407 0.592676 11 H 0.000492 -0.000024 0.000492 0.384407 0.483187 -0.033361 12 C 0.000179 -0.000143 0.000179 0.592676 -0.033361 4.936570 13 H 0.000000 0.000001 0.000000 -0.033763 -0.001523 0.385104 13 1 C 0.002827 2 H -0.000039 3 H -0.001430 4 N 0.002568 5 N -0.033418 6 C -0.000055 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C -0.033763 11 H -0.001523 12 C 0.385104 13 H 0.483751 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.991527 -0.003554 -0.000851 -0.156633 -0.154469 -0.006275 2 H -0.003554 -0.037113 0.000060 -0.000405 -0.000387 0.000225 3 H -0.000851 0.000060 -0.008540 0.000004 -0.001578 0.000001 4 N -0.156633 -0.000405 0.000004 0.391543 0.010224 0.011290 5 N -0.154469 -0.000387 -0.001578 0.010224 0.355195 0.000127 6 C -0.006275 0.000225 0.000001 0.011290 0.000127 -0.016768 7 H 0.001901 -0.000005 0.000000 -0.008113 -0.000027 -0.006398 8 H -0.000158 -0.000086 0.000000 -0.000043 0.000001 0.000832 9 H 0.001901 -0.000005 0.000000 -0.008113 -0.000027 -0.006399 10 C 0.014073 -0.000043 -0.000055 -0.045929 -0.004786 -0.000974 11 H 0.000059 0.000002 0.000000 0.000127 -0.000012 0.000056 12 C 0.011021 -0.000056 0.000196 -0.002537 -0.032445 -0.000110 13 H 0.000060 0.000002 0.000077 -0.000005 0.000105 0.000000 7 8 9 10 11 12 1 C 0.001901 -0.000158 0.001901 0.014073 0.000059 0.011021 2 H -0.000005 -0.000086 -0.000005 -0.000043 0.000002 -0.000056 3 H 0.000000 0.000000 0.000000 -0.000055 0.000000 0.000196 4 N -0.008113 -0.000043 -0.008113 -0.045929 0.000127 -0.002537 5 N -0.000027 0.000001 -0.000027 -0.004786 -0.000012 -0.032445 6 C -0.006398 0.000832 -0.006399 -0.000974 0.000056 -0.000110 7 H 0.038933 -0.000210 -0.010174 0.001189 -0.000017 0.000031 8 H -0.000210 0.000207 -0.000211 -0.000012 0.000001 0.000001 9 H -0.010174 -0.000211 0.038935 0.001189 -0.000017 0.000031 10 C 0.001189 -0.000012 0.001189 0.023765 0.000307 0.020775 11 H -0.000017 0.000001 -0.000017 0.000307 -0.002258 -0.000032 12 C 0.000031 0.000001 0.000031 0.020775 -0.000032 -0.025132 13 H 0.000000 0.000000 0.000000 -0.000043 0.000027 0.000413 13 1 C 0.000060 2 H 0.000002 3 H 0.000077 4 N -0.000005 5 N 0.000105 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.000043 11 H 0.000027 12 C 0.000413 13 H -0.000527 Mulliken charges and spin densities: 1 2 1 C 0.180799 0.698602 2 H 0.189851 -0.041366 3 H 0.306687 -0.010685 4 N -0.651263 0.191411 5 N -0.709155 0.171922 6 C -0.353358 -0.024394 7 H 0.192296 0.017111 8 H 0.205007 0.000322 9 H 0.192295 0.017112 10 C 0.029577 0.009456 11 H 0.193840 -0.001756 12 C 0.027446 -0.027843 13 H 0.195978 0.000107 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.370650 0.657236 4 N -0.651263 0.191411 5 N -0.402469 0.161237 6 C 0.236240 0.010151 10 C 0.223417 0.007700 12 C 0.223425 -0.027736 APT charges: 1 1 C 0.054467 2 H 0.121736 3 H 0.267002 4 N -0.541537 5 N -0.560250 6 C 0.522027 7 H -0.093756 8 H 0.011225 9 H -0.093759 10 C 0.048135 11 H 0.079754 12 C 0.109433 13 H 0.075523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.176203 4 N -0.541537 5 N -0.293248 6 C 0.345737 10 C 0.127889 12 C 0.184956 Electronic spatial extent (au): = 528.0702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1641 Y= -0.1286 Z= 0.0000 Tot= 0.2085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4304 YY= -31.8971 ZZ= -40.4495 XY= -1.1667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8286 YY= 1.3619 ZZ= -7.1905 XY= -1.1667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2957 YYY= -3.4098 ZZZ= 0.0000 XYY= 3.1295 XXY= -4.9192 XXZ= 0.0000 XZZ= -2.2421 YZZ= 0.1699 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.7105 YYYY= -179.3641 ZZZZ= -45.8399 XXXY= -10.6706 XXXZ= 0.0001 YYYX= -5.1753 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -91.8388 XXZZ= -84.7726 YYZZ= -47.3310 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -2.9674 N-N= 2.312637444182D+02 E-N=-1.077030700871D+03 KE= 2.621326333514D+02 Exact polarizability: 67.900 -3.088 52.829 0.000 0.000 23.172 Approx polarizability: 98.195 -9.150 74.713 0.000 0.000 29.570 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.08404 94.48091 33.71314 31.51544 2 H(1) -0.01183 -52.88197 -18.86960 -17.63953 3 H(1) -0.00385 -17.21584 -6.14304 -5.74259 4 N(14) 0.04042 13.05976 4.66005 4.35627 5 N(14) 0.03301 10.66716 3.80631 3.55818 6 C(13) -0.00868 -9.76341 -3.48383 -3.25672 7 H(1) 0.00478 21.36717 7.62434 7.12732 8 H(1) 0.00007 0.29959 0.10690 0.09993 9 H(1) 0.00478 21.36791 7.62460 7.12757 10 C(13) -0.00215 -2.42233 -0.86435 -0.80800 11 H(1) -0.00060 -2.68430 -0.95783 -0.89539 12 C(13) -0.00652 -7.32862 -2.61504 -2.44457 13 H(1) -0.00010 -0.43777 -0.15621 -0.14603 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.389742 -0.388723 0.778465 2 Atom -0.047126 0.052872 -0.005746 3 Atom 0.026958 -0.014868 -0.012089 4 Atom -0.284853 -0.290561 0.575414 5 Atom -0.243928 -0.262882 0.506810 6 Atom 0.014806 -0.006347 -0.008459 7 Atom 0.007587 -0.003196 -0.004392 8 Atom 0.012435 -0.006246 -0.006189 9 Atom 0.007587 -0.003196 -0.004392 10 Atom -0.016218 0.006264 0.009954 11 Atom -0.004907 0.009228 -0.004321 12 Atom 0.005845 0.018490 -0.024335 13 Atom 0.000045 0.004291 -0.004337 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000979 -0.000002 -0.000003 2 Atom 0.032608 0.000000 0.000001 3 Atom -0.026404 0.000000 0.000000 4 Atom -0.008580 0.000002 0.000000 5 Atom 0.001315 -0.000001 0.000000 6 Atom -0.004801 0.000000 0.000000 7 Atom -0.004464 0.003645 -0.000375 8 Atom 0.002825 0.000000 0.000000 9 Atom -0.004464 -0.003645 0.000375 10 Atom 0.003148 0.000000 0.000000 11 Atom -0.001047 0.000000 0.000000 12 Atom 0.008506 0.000000 0.000000 13 Atom 0.004568 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3903 -52.379 -18.690 -17.472 0.8548 0.5189 0.0000 1 C(13) Bbb -0.3881 -52.083 -18.585 -17.373 -0.5189 0.8548 0.0000 Bcc 0.7785 104.463 37.275 34.845 0.0000 0.0000 1.0000 Baa -0.0568 -30.316 -10.818 -10.112 0.9585 -0.2849 0.0000 2 H(1) Bbb -0.0057 -3.066 -1.094 -1.023 0.0000 0.0000 1.0000 Bcc 0.0626 33.382 11.911 11.135 0.2849 0.9585 0.0000 Baa -0.0276 -14.746 -5.262 -4.919 0.4354 0.9002 0.0000 3 H(1) Bbb -0.0121 -6.450 -2.302 -2.152 0.0000 0.0000 1.0000 Bcc 0.0397 21.196 7.563 7.070 0.9002 -0.4354 0.0000 Baa -0.2967 -11.445 -4.084 -3.818 0.5850 0.8111 0.0000 4 N(14) Bbb -0.2787 -10.747 -3.835 -3.585 0.8111 -0.5850 0.0000 Bcc 0.5754 22.192 7.919 7.403 0.0000 0.0000 1.0000 Baa -0.2630 -10.142 -3.619 -3.383 -0.0689 0.9976 0.0000 5 N(14) Bbb -0.2438 -9.404 -3.356 -3.137 0.9976 0.0689 0.0000 Bcc 0.5068 19.547 6.975 6.520 0.0000 0.0000 1.0000 Baa -0.0085 -1.135 -0.405 -0.379 0.0000 0.0000 1.0000 6 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 0.2115 0.9774 0.0000 Bcc 0.0158 2.126 0.759 0.709 0.9774 -0.2115 0.0000 Baa -0.0059 -3.160 -1.128 -1.054 -0.3772 -0.5111 0.7723 7 H(1) Bbb -0.0041 -2.214 -0.790 -0.739 0.1214 0.7994 0.5884 Bcc 0.0101 5.374 1.918 1.793 0.9181 -0.3157 0.2395 Baa -0.0067 -3.556 -1.269 -1.186 -0.1463 0.9892 0.0000 8 H(1) Bbb -0.0062 -3.302 -1.178 -1.101 0.0000 0.0000 1.0000 Bcc 0.0129 6.858 2.447 2.288 0.9892 0.1463 0.0000 Baa -0.0059 -3.160 -1.128 -1.054 0.3772 0.5111 0.7723 9 H(1) Bbb -0.0041 -2.214 -0.790 -0.739 0.1214 0.7995 -0.5883 Bcc 0.0101 5.374 1.918 1.793 0.9181 -0.3157 -0.2395 Baa -0.0167 -2.234 -0.797 -0.745 0.9907 -0.1361 0.0000 10 C(13) Bbb 0.0067 0.899 0.321 0.300 0.1361 0.9907 0.0000 Bcc 0.0100 1.336 0.477 0.446 0.0000 0.0000 1.0000 Baa -0.0050 -2.659 -0.949 -0.887 0.9973 0.0735 0.0000 11 H(1) Bbb -0.0043 -2.306 -0.823 -0.769 0.0000 0.0000 1.0000 Bcc 0.0093 4.965 1.772 1.656 -0.0735 0.9973 0.0000 Baa -0.0243 -3.266 -1.165 -1.089 0.0000 0.0000 1.0000 12 C(13) Bbb 0.0016 0.211 0.075 0.070 0.8935 -0.4491 0.0000 Bcc 0.0228 3.055 1.090 1.019 0.4491 0.8935 0.0000 Baa -0.0043 -2.314 -0.826 -0.772 0.0000 0.0000 1.0000 13 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.8431 -0.5378 0.0000 Bcc 0.0072 3.844 1.372 1.282 0.5378 0.8431 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -877.6236 -407.0070 -195.7506 -76.4886 -1.2016 -0.9141 Low frequencies --- -0.0009 0.0005 0.0007 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8638294 2.0561780 92.7032949 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 -- -877.6236 -407.0068 -195.7504 Red. masses -- 1.3182 1.1731 1.3178 Frc consts -- 0.5982 0.1145 0.0298 IR Inten -- 77.9740 190.9922 0.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.02 2 1 0.00 0.00 0.97 0.00 0.00 0.16 0.00 0.00 -0.09 3 1 0.00 0.00 -0.15 0.00 0.00 0.98 0.00 0.00 -0.04 4 7 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.12 5 7 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 7 1 0.01 -0.01 -0.01 0.01 0.02 0.01 0.06 -0.48 -0.37 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.47 9 1 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.06 0.48 -0.37 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 11 1 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- -76.4882 306.3654 338.9010 Red. masses -- 2.2443 3.4554 2.5915 Frc consts -- 0.0077 0.1911 0.1754 IR Inten -- 11.3974 3.9346 1.6506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.28 0.11 -0.11 0.00 2 1 0.00 0.00 0.15 0.00 0.00 0.70 0.24 -0.15 0.00 3 1 0.00 0.00 -0.16 0.00 0.00 -0.34 0.12 0.14 0.00 4 7 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 -0.16 0.00 5 7 0.00 0.00 -0.09 0.00 0.00 -0.22 0.06 0.05 0.00 6 6 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.22 0.00 7 1 0.23 0.35 -0.06 -0.10 -0.13 -0.06 0.18 0.39 0.00 8 1 0.00 0.00 -0.66 0.00 0.00 0.14 -0.37 0.35 0.00 9 1 -0.23 -0.35 -0.06 0.10 0.13 -0.06 0.18 0.39 0.00 10 6 0.00 0.00 0.06 0.00 0.00 0.13 -0.11 -0.11 0.00 11 1 0.00 0.00 0.10 0.00 0.00 0.28 -0.23 -0.17 0.00 12 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.07 0.04 0.00 13 1 0.00 0.00 -0.21 0.00 0.00 0.18 -0.14 0.14 0.00 7 8 9 A A A Frequencies -- 571.2075 631.5212 665.9232 Red. masses -- 3.9862 4.5170 1.1878 Frc consts -- 0.7663 1.0614 0.3104 IR Inten -- 0.5855 1.8440 82.0717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.13 -0.07 0.00 0.00 0.00 0.01 2 1 0.00 0.00 -0.02 -0.30 -0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.35 -0.17 0.05 0.00 0.00 0.00 0.13 4 7 0.00 0.00 -0.15 0.17 -0.01 0.00 0.00 0.00 0.01 5 7 0.00 0.00 0.17 -0.21 -0.01 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.03 0.42 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.03 -0.01 0.40 0.00 0.00 0.00 0.01 0.01 8 1 0.00 0.00 0.05 0.38 0.01 0.00 0.00 0.00 0.00 9 1 0.07 0.03 -0.01 0.40 0.00 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.33 -0.12 0.05 0.00 0.00 0.00 -0.09 11 1 0.00 0.00 0.42 -0.31 -0.04 0.00 0.00 0.00 0.79 12 6 0.00 0.00 -0.31 -0.15 0.04 0.00 0.00 0.00 -0.09 13 1 0.00 0.00 -0.65 -0.10 -0.04 0.00 0.00 0.00 0.59 10 11 12 A A A Frequencies -- 826.5056 858.5923 922.2201 Red. masses -- 1.2457 3.5847 3.8971 Frc consts -- 0.5014 1.5570 1.9528 IR Inten -- 0.3094 48.4357 62.5296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.17 0.00 0.21 -0.09 0.00 2 1 0.00 0.00 0.01 -0.48 0.32 0.00 0.35 -0.13 0.00 3 1 0.00 0.00 -0.03 0.24 -0.21 0.00 0.22 0.23 0.00 4 7 0.00 0.00 0.01 -0.01 0.14 0.00 -0.01 0.07 0.00 5 7 0.00 0.00 0.00 0.25 -0.18 0.00 0.03 -0.06 0.00 6 6 0.00 0.00 0.00 0.06 0.03 0.00 0.01 0.02 0.00 7 1 -0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.04 0.00 0.00 8 1 0.00 0.00 0.00 0.23 -0.02 0.00 0.03 0.01 0.00 9 1 0.01 0.00 0.00 -0.01 -0.04 0.01 -0.04 0.00 0.00 10 6 0.00 0.00 0.09 -0.16 -0.13 0.00 -0.07 0.28 0.00 11 1 0.00 0.00 -0.61 -0.10 -0.11 0.00 0.27 0.43 0.00 12 6 0.00 0.00 -0.11 -0.13 -0.04 0.00 -0.24 -0.24 0.00 13 1 0.00 0.00 0.78 -0.40 0.34 0.00 -0.08 -0.47 0.00 13 14 15 A A A Frequencies -- 998.6669 1067.0349 1100.8491 Red. masses -- 4.0905 1.6579 1.7911 Frc consts -- 2.4036 1.1121 1.2789 IR Inten -- 60.0367 4.9014 14.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.35 0.00 0.06 -0.08 0.00 -0.12 -0.08 0.00 2 1 0.61 0.22 0.00 0.41 -0.19 0.00 -0.31 -0.03 0.00 3 1 -0.28 -0.09 0.00 -0.08 0.00 0.00 0.30 0.51 0.00 4 7 -0.11 -0.06 0.00 -0.02 0.10 0.00 -0.03 0.00 0.00 5 7 -0.10 0.14 0.00 -0.07 0.01 0.00 0.06 0.14 0.00 6 6 0.13 -0.03 0.00 0.01 0.12 0.00 0.03 0.00 0.00 7 1 0.18 0.08 0.02 -0.30 -0.23 -0.05 0.00 -0.02 0.00 8 1 -0.09 0.04 0.00 0.64 -0.09 0.00 0.07 -0.01 0.00 9 1 0.18 0.08 -0.02 -0.30 -0.23 0.05 0.00 -0.02 0.00 10 6 0.00 -0.17 0.00 0.00 -0.12 0.00 0.08 -0.07 0.00 11 1 0.24 -0.09 0.00 0.01 -0.13 0.00 0.61 0.15 0.00 12 6 -0.02 -0.23 0.00 0.00 0.01 0.00 -0.05 -0.08 0.00 13 1 -0.02 -0.27 0.00 -0.08 0.10 0.00 -0.24 0.18 0.00 16 17 18 A A A Frequencies -- 1142.9152 1155.3201 1236.2241 Red. masses -- 1.2519 1.1530 2.5730 Frc consts -- 0.9635 0.9068 2.3168 IR Inten -- 0.0197 4.1684 21.4813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.23 0.00 0.00 2 1 0.00 0.00 0.00 0.29 -0.10 0.00 -0.75 0.32 0.00 3 1 0.00 0.00 0.02 -0.20 -0.32 0.00 -0.13 0.08 0.00 4 7 0.00 0.00 0.06 -0.01 0.00 0.00 0.15 0.05 0.00 5 7 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.15 0.02 0.00 6 6 0.00 0.00 -0.13 0.02 -0.03 0.00 -0.11 -0.02 0.00 7 1 -0.63 0.10 0.22 0.09 0.06 0.02 0.00 0.06 0.01 8 1 0.00 0.00 0.25 -0.15 0.02 0.00 -0.17 0.00 0.00 9 1 0.63 -0.10 0.22 0.09 0.06 -0.02 0.00 0.06 -0.01 10 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.12 0.00 11 1 0.00 0.00 0.00 0.47 0.21 0.00 0.37 0.02 0.00 12 6 0.00 0.00 0.00 -0.02 0.06 0.00 -0.06 0.03 0.00 13 1 0.00 0.00 -0.01 -0.36 0.55 0.00 -0.02 -0.06 0.00 19 20 21 A A A Frequencies -- 1291.3975 1328.6142 1402.6216 Red. masses -- 2.0610 2.4850 2.0978 Frc consts -- 2.0251 2.5845 2.4317 IR Inten -- 76.2979 0.6645 88.3496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 0.03 -0.10 0.00 -0.13 0.07 0.00 2 1 0.48 -0.17 0.00 0.12 -0.14 0.00 0.38 -0.08 0.00 3 1 0.16 0.30 0.00 0.12 0.12 0.00 0.00 -0.11 0.00 4 7 0.15 0.16 0.00 -0.15 0.18 0.00 0.17 -0.06 0.00 5 7 -0.02 0.01 0.00 0.01 -0.03 0.00 0.05 -0.02 0.00 6 6 -0.09 -0.09 0.00 0.08 -0.10 0.00 -0.11 0.03 0.00 7 1 0.18 0.18 0.03 0.25 0.20 0.08 0.08 -0.04 -0.10 8 1 -0.31 0.00 0.00 -0.26 0.03 0.00 0.25 -0.08 0.00 9 1 0.18 0.18 -0.03 0.25 0.20 -0.08 0.08 -0.04 0.10 10 6 0.03 -0.05 0.00 -0.11 -0.11 0.00 -0.08 -0.05 0.00 11 1 -0.41 -0.25 0.00 0.34 0.09 0.00 0.54 0.21 0.00 12 6 -0.02 -0.09 0.00 0.05 0.12 0.00 -0.08 0.09 0.00 13 1 -0.22 0.19 0.00 0.45 -0.44 0.00 0.30 -0.47 0.00 22 23 24 A A A Frequencies -- 1433.5709 1507.7648 1542.9034 Red. masses -- 1.8990 1.1884 1.0478 Frc consts -- 2.2994 1.5918 1.4696 IR Inten -- 56.9319 2.5492 4.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 1 0.17 0.08 0.00 -0.08 0.03 0.00 0.00 0.00 0.01 3 1 0.53 0.77 0.00 0.03 0.07 0.00 0.00 0.00 0.00 4 7 -0.04 -0.07 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 5 7 -0.09 -0.18 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 -0.06 7 1 -0.06 -0.06 -0.01 0.47 0.18 -0.13 0.29 0.38 0.06 8 1 -0.02 0.03 0.00 0.61 -0.22 0.00 0.00 0.00 0.72 9 1 -0.06 -0.06 0.01 0.47 0.18 0.13 -0.29 -0.38 0.06 10 6 0.08 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 11 1 0.05 -0.02 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 0.10 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 13 1 0.01 0.06 0.00 -0.05 0.11 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1580.8312 1623.1423 2979.0849 Red. masses -- 1.0757 3.9283 1.0390 Frc consts -- 1.5838 6.0977 5.4331 IR Inten -- 19.3943 0.1906 163.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 3 1 -0.01 -0.03 0.00 -0.18 -0.36 0.00 0.00 0.00 0.00 4 7 0.01 -0.02 0.00 -0.10 0.03 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 -0.01 0.00 0.04 -0.03 0.00 7 1 -0.27 0.47 0.38 0.24 -0.08 -0.14 -0.23 0.30 -0.57 8 1 0.31 -0.13 0.00 -0.04 0.00 0.00 -0.06 -0.21 0.00 9 1 -0.27 0.47 -0.38 0.24 -0.08 0.14 -0.23 0.30 0.57 10 6 0.03 0.00 0.00 0.35 -0.05 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 -0.27 -0.37 0.00 0.01 -0.01 0.00 12 6 -0.03 0.02 0.00 -0.32 0.14 0.00 0.00 0.00 0.00 13 1 0.01 -0.05 0.00 0.01 -0.45 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3000.9142 3121.4464 3285.5582 Red. masses -- 1.1031 1.0906 1.0877 Frc consts -- 5.8527 6.2606 6.9182 IR Inten -- 70.7992 14.1874 1.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.09 -0.02 -0.09 0.00 0.00 0.00 0.00 7 1 0.25 -0.34 0.56 -0.05 0.04 -0.12 0.00 0.00 -0.01 8 1 0.00 0.00 -0.03 0.30 0.93 0.00 0.00 0.00 0.00 9 1 -0.25 0.34 0.56 -0.05 0.04 0.12 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.67 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 -0.39 0.00 31 32 33 A A A Frequencies -- 3310.9866 3362.1160 3661.1047 Red. masses -- 1.1067 1.0983 1.0797 Frc consts -- 7.1484 7.3149 8.5266 IR Inten -- 2.9222 0.6608 75.3352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 2 1 0.01 0.04 0.00 0.29 0.95 0.00 -0.01 -0.02 0.00 3 1 -0.02 0.01 0.00 0.02 -0.02 0.00 0.83 -0.55 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.27 0.63 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 12 6 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.60 0.41 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 83.06092 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 216.26691 534.20518 739.02970 X 1.00000 0.00253 0.00000 Y -0.00253 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40050 0.16214 0.11720 Rotational constants (GHZ): 8.34497 3.37837 2.44204 4 imaginary frequencies ignored. Zero-point vibrational energy 276662.2 (Joules/Mol) 66.12385 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 440.79 487.60 821.84 908.62 958.11 (Kelvin) 1189.16 1235.32 1326.87 1436.86 1535.23 1583.88 1644.40 1662.25 1778.65 1858.03 1911.58 2018.06 2062.59 2169.34 2219.89 2274.46 2335.34 4286.24 4317.65 4491.07 4727.19 4763.77 4837.33 5267.51 Zero-point correction= 0.105375 (Hartree/Particle) Thermal correction to Energy= 0.109821 Thermal correction to Enthalpy= 0.110765 Thermal correction to Gibbs Free Energy= 0.076885 Sum of electronic and zero-point Energies= -264.470166 Sum of electronic and thermal Energies= -264.465720 Sum of electronic and thermal Enthalpies= -264.464776 Sum of electronic and thermal Free Energies= -264.498656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.914 16.173 71.306 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 25.949 Vibrational 67.136 10.212 4.815 Vibration 1 0.697 1.662 1.382 Vibration 2 0.719 1.598 1.217 Vibration 3 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.431786D-35 -35.364732 -81.430305 Total V=0 0.127171D+14 13.104387 30.173965 Vib (Bot) 0.693687D-48 -48.158837 -110.889819 Vib (Bot) 1 0.618509D+00 -0.208654 -0.480444 Vib (Bot) 2 0.548283D+00 -0.260995 -0.600964 Vib (Bot) 3 0.269117D+00 -0.570059 -1.312610 Vib (V=0) 0.204306D+01 0.310282 0.714451 Vib (V=0) 1 0.129533D+01 0.112381 0.258767 Vib (V=0) 2 0.124203D+01 0.094133 0.216750 Vib (V=0) 3 0.106782D+01 0.028500 0.065623 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.297543D+08 7.473549 17.208483 Rotational 0.104599D+06 5.019526 11.557885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088704 0.000012944 -0.000000681 2 1 -0.000008870 0.000008773 0.000000345 3 1 -0.000133551 -0.000011104 -0.000000050 4 7 -0.000089348 0.000095832 0.000000278 5 7 0.000094170 -0.000060911 0.000000149 6 6 0.000086553 -0.000080753 -0.000000098 7 1 -0.000027726 0.000013594 -0.000016776 8 1 -0.000017693 0.000010339 0.000000027 9 1 -0.000027700 0.000013533 0.000016730 10 6 -0.000029238 -0.000105764 0.000000044 11 1 -0.000025315 0.000030232 0.000000008 12 6 0.000083568 0.000063555 0.000000025 13 1 0.000006447 0.000009730 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133551 RMS 0.000050013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133849 RMS 0.000027856 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 --- -0.01624 -0.00383 -0.00286 -0.00071 0.01108 Eigenvalues --- 0.01232 0.01585 0.04220 0.06686 0.06689 Eigenvalues --- 0.09288 0.10154 0.11089 0.11248 0.13221 Eigenvalues --- 0.13973 0.18042 0.18688 0.20717 0.23901 Eigenvalues --- 0.23983 0.31253 0.32169 0.32305 0.34618 Eigenvalues --- 0.36966 0.38100 0.38346 0.39612 0.39768 Eigenvalues --- 0.41101 0.47812 0.53091 Eigenvalue 1 is -1.62D-02 should be greater than 0.000000 Eigenvector: D6 D2 D5 D1 D7 1 -0.48290 0.47268 -0.45908 0.45845 0.14767 D3 D4 D8 D21 D18 1 -0.14012 -0.12588 0.12385 -0.10093 0.09866 Eigenvalue 2 is -3.83D-03 should be greater than 0.000000 Eigenvector: D22 D21 D7 D5 D10 1 0.39707 0.37543 -0.36742 -0.34519 -0.30852 D11 D9 D17 D18 D3 1 -0.29504 -0.29504 -0.23173 -0.20504 0.18573 Eigenvalue 3 is -2.86D-03 should be greater than 0.000000 Eigenvector: D10 D9 D11 D7 D22 1 0.35908 0.34659 0.34659 -0.33435 0.32469 D5 D21 D1 D3 D18 1 -0.32326 0.31709 -0.22688 -0.21593 0.19170 Eigenvalue 4 is -7.15D-04 should be greater than 0.000000 Eigenvector: D13 D12 D14 D3 D17 1 0.46631 0.45201 0.45201 0.29166 -0.28446 D18 D1 D10 D9 D11 1 -0.28225 0.26219 0.14310 0.12880 0.12880 Angle between quadratic step and forces= 33.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018994 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02188 -0.00001 0.00000 -0.00002 -0.00002 2.02186 R2 2.71525 -0.00007 0.00000 -0.00020 -0.00020 2.71505 R3 2.70551 -0.00001 0.00000 0.00004 0.00004 2.70555 R4 1.90146 0.00013 0.00000 0.00027 0.00027 1.90173 R5 2.73917 0.00003 0.00000 0.00023 0.00023 2.73940 R6 2.66545 -0.00005 0.00000 -0.00032 -0.00032 2.66513 R7 2.64929 0.00006 0.00000 0.00028 0.00028 2.64957 R8 2.08030 -0.00003 0.00000 -0.00011 -0.00011 2.08019 R9 2.06590 -0.00001 0.00000 -0.00004 -0.00004 2.06586 R10 2.08030 -0.00003 0.00000 -0.00011 -0.00011 2.08019 R11 2.03311 0.00000 0.00000 0.00001 0.00001 2.03312 R12 2.55932 -0.00005 0.00000 -0.00007 -0.00007 2.55925 R13 2.03274 0.00001 0.00000 0.00001 0.00001 2.03275 A1 2.21913 0.00001 0.00000 0.00010 0.00010 2.21923 A2 2.23675 -0.00001 0.00000 -0.00014 -0.00014 2.23661 A3 1.82730 0.00000 0.00000 0.00004 0.00004 1.82734 A4 2.19711 -0.00005 0.00000 -0.00031 -0.00031 2.19680 A5 1.88962 0.00002 0.00000 0.00007 0.00007 1.88969 A6 2.19645 0.00003 0.00000 0.00024 0.00024 2.19669 A7 2.18543 0.00001 0.00000 0.00004 0.00004 2.18546 A8 1.90217 -0.00002 0.00000 -0.00012 -0.00012 1.90205 A9 2.19559 0.00002 0.00000 0.00008 0.00008 2.19567 A10 1.95573 -0.00002 0.00000 -0.00020 -0.00020 1.95553 A11 1.89623 -0.00002 0.00000 -0.00017 -0.00017 1.89606 A12 1.95573 -0.00002 0.00000 -0.00019 -0.00019 1.95553 A13 1.88283 0.00002 0.00000 0.00022 0.00022 1.88305 A14 1.88783 0.00002 0.00000 0.00015 0.00015 1.88798 A15 1.88283 0.00002 0.00000 0.00022 0.00022 1.88305 A16 2.12272 0.00003 0.00000 0.00035 0.00035 2.12307 A17 1.90507 0.00002 0.00000 0.00012 0.00012 1.90519 A18 2.25540 -0.00005 0.00000 -0.00047 -0.00047 2.25493 A19 1.90061 -0.00002 0.00000 -0.00011 -0.00011 1.90050 A20 2.13285 0.00002 0.00000 0.00013 0.00013 2.13298 A21 2.24972 0.00000 0.00000 -0.00002 -0.00002 2.24970 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.07864 0.00000 0.00000 -0.00006 -0.00006 -2.07870 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D11 2.07861 0.00000 0.00000 0.00003 0.00003 2.07864 D12 1.06296 0.00000 0.00000 -0.00005 -0.00005 1.06290 D13 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D14 -1.06297 0.00000 0.00000 0.00004 0.00004 -1.06293 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 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 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-9.941571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0699 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4369 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.4317 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0062 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(4,10) 1.4105 -DE/DX = -0.0001 ! ! R7 R(5,12) 1.4019 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3543 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.1468 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.1564 -DE/DX = 0.0 ! ! A3 A(4,1,5) 104.6968 -DE/DX = 0.0 ! ! A4 A(1,4,6) 125.8851 -DE/DX = 0.0 ! ! A5 A(1,4,10) 108.2675 -DE/DX = 0.0 ! ! A6 A(6,4,10) 125.8474 -DE/DX = 0.0 ! ! A7 A(1,5,3) 125.2157 -DE/DX = 0.0 ! ! A8 A(1,5,12) 108.9864 -DE/DX = 0.0 ! ! A9 A(3,5,12) 125.7979 -DE/DX = 0.0 ! ! A10 A(4,6,7) 112.0549 -DE/DX = 0.0 ! ! A11 A(4,6,8) 108.6459 -DE/DX = 0.0 ! ! A12 A(4,6,9) 112.055 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.878 -DE/DX = 0.0 ! ! A14 A(7,6,9) 108.1645 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.878 -DE/DX = 0.0 ! ! A16 A(4,10,11) 121.6229 -DE/DX = 0.0 ! ! A17 A(4,10,12) 109.1522 -DE/DX = 0.0 ! ! A18 A(11,10,12) 129.2249 -DE/DX = 0.0 ! ! A19 A(5,12,10) 108.8971 -DE/DX = 0.0 ! ! A20 A(5,12,13) 122.2034 -DE/DX = 0.0 ! ! A21 A(10,12,13) 128.8995 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) 0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -179.9996 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -179.9998 -DE/DX = 0.0 ! ! D4 D(5,1,4,10) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,3) -0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.9996 -DE/DX = 0.0 ! ! D7 D(4,1,5,3) -179.9999 -DE/DX = 0.0 ! ! D8 D(4,1,5,12) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -119.0974 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,4,6,9) 119.0958 -DE/DX = 0.0 ! ! D12 D(10,4,6,7) 60.903 -DE/DX = 0.0 ! ! D13 D(10,4,6,8) 179.9996 -DE/DX = 0.0 ! ! D14 D(10,4,6,9) -60.9038 -DE/DX = 0.0 ! ! D15 D(1,4,10,11) -179.9999 -DE/DX = 0.0 ! ! D16 D(1,4,10,12) 0.0001 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -0.0003 -DE/DX = 0.0 ! ! D18 D(6,4,10,12) 179.9998 -DE/DX = 0.0 ! ! D19 D(1,5,12,10) -0.0001 -DE/DX = 0.0 ! ! D20 D(1,5,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(3,5,12,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,5,12,13) 0.0 -DE/DX = 0.0 ! ! D23 D(4,10,12,5) 0.0 -DE/DX = 0.0 ! ! D24 D(4,10,12,13) 179.9999 -DE/DX = 0.0 ! ! D25 D(11,10,12,5) -180.0 -DE/DX = 0.0 ! ! D26 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.820150D-01 0.208461D+00 0.695352D+00 x -0.813462D-01 -0.206762D+00 -0.689682D+00 y -0.104519D-01 -0.265661D-01 -0.886148D-01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.479671D+02 0.710799D+01 0.790871D+01 aniso 0.397772D+02 0.589438D+01 0.655838D+01 xx 0.666723D+02 0.987981D+01 0.109928D+02 yx -0.515045D+01 -0.763218D+00 -0.849195D+00 yy 0.540570D+02 0.801042D+01 0.891279D+01 zx -0.131176D-04 -0.194382D-05 -0.216279D-05 zy 0.447716D-04 0.663447D-05 0.738184D-05 zz 0.231720D+02 0.343374D+01 0.382055D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.20748898 -1.61464399 -0.65175664 1 0.44746233 -3.48255574 0.08398843 1 -0.10964421 0.85228299 2.61659692 7 0.11336954 -0.88100748 -3.26432638 7 -0.08964336 0.69738768 0.72156651 6 0.32985741 -2.56510770 -5.41374206 1 1.96886998 -2.10093051 -6.60782138 1 0.57776506 -4.49469967 -4.71864433 1 -1.37315784 -2.53035685 -6.60797029 6 -0.22599410 1.76027407 -3.37873364 1 -0.35215741 2.74292826 -5.15412069 6 -0.34624781 2.69522996 -0.99933730 1 -0.59362554 4.62031875 -0.39528104 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.820150D-01 0.208461D+00 0.695352D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.820150D-01 0.208461D+00 0.695352D+00 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 0.479671D+02 0.710799D+01 0.790871D+01 aniso 0.397772D+02 0.589438D+01 0.655838D+01 xx 0.236982D+02 0.351171D+01 0.390730D+01 yx -0.409460D+01 -0.606758D+00 -0.675109D+00 yy 0.550378D+02 0.815576D+01 0.907450D+01 zx -0.840374D+00 -0.124531D+00 -0.138559D+00 zy 0.652382D+01 0.966731D+00 0.107563D+01 zz 0.651654D+02 0.965651D+01 0.107443D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|Freq|UB3LYP|3-21G|C4H7N2(2)|ROBERTISLA|13-May-202 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/3-21G Freq ||1-methyl-imidazolium chloride a)||0,2|C,0.451865944,-0.8104817593,-0 .0000023294|H,0.1927039487,-1.8485531898,0.0000028126|H,-1.4313033749, 0.2745605575,-0.0000014946|N,1.7732256359,-0.2460818144,0.0000021885|N ,-0.4261404165,0.3203834325,-0.0000007256|C,3.0158798052,-0.9923244909 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IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 4 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 51.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 17:16:20 2026.