Entering Link 1 = C:\G16W\l1.exe PID= 6492. 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 15-May-2026 ****************************************** %mem=2GB %chk=D:\KATW_RINGC_OPTFREQ.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; ------------------ KATW_RINGC_OPTFREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.55078 -1.24299 0.00001 C 1.97478 0.12781 0.00001 H -1.23103 0.36822 -0.00022 H 2.19515 -2.11569 0.00003 H 2.99934 0.4843 -0.00002 C -0.84287 -2.42101 0.00015 H -1.45834 -2.36894 0.87387 H -1.45854 -2.36898 -0.87344 H -0.30091 -3.3436 0.00011 C -0.2907 0.07752 0. N 0.14903 -1.24299 0.00001 N 0.81772 0.91926 -0.0001 Cl -2.29524 2.17318 0.00133 C 0.67072 2.38189 -0.00029 H 0.13329 2.68622 -0.87405 H 0.13307 2.68644 0.87325 H 1.6388 2.83765 -0.00023 Add virtual bond connecting atoms Cl13 and H3 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 estimate D2E/DX2 ! ! R2 R(1,4) 1.0848 estimate D2E/DX2 ! ! R3 R(1,11) 1.4018 estimate D2E/DX2 ! ! R4 R(2,5) 1.0848 estimate D2E/DX2 ! ! R5 R(2,12) 1.4018 estimate D2E/DX2 ! ! R6 R(3,10) 0.9842 estimate D2E/DX2 ! ! R7 R(3,13) 2.0953 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(6,11) 1.54 estimate D2E/DX2 ! ! R12 R(10,11) 1.3918 estimate D2E/DX2 ! ! R13 R(10,12) 1.3918 estimate D2E/DX2 ! ! R14 R(12,14) 1.47 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! R17 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 126.372 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.1873 estimate D2E/DX2 ! ! A3 A(4,1,11) 126.4408 estimate D2E/DX2 ! ! A4 A(1,2,5) 126.3724 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.1858 estimate D2E/DX2 ! ! A6 A(5,2,12) 126.4419 estimate D2E/DX2 ! ! A7 A(10,3,13) 137.7026 estimate D2E/DX2 ! ! A8 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A9 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,11) 109.4712 estimate D2E/DX2 ! ! A13 A(9,6,11) 109.4712 estimate D2E/DX2 ! ! A14 A(3,10,11) 125.5966 estimate D2E/DX2 ! ! A15 A(3,10,12) 125.6078 estimate D2E/DX2 ! ! A16 A(11,10,12) 108.7956 estimate D2E/DX2 ! ! A17 A(1,11,6) 130.0976 estimate D2E/DX2 ! ! A18 A(1,11,10) 108.4177 estimate D2E/DX2 ! ! A19 A(6,11,10) 121.4847 estimate D2E/DX2 ! ! A20 A(2,12,10) 108.4137 estimate D2E/DX2 ! ! A21 A(2,12,14) 130.1121 estimate D2E/DX2 ! ! A22 A(10,12,14) 121.4742 estimate D2E/DX2 ! ! A23 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A24 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A25 A(12,14,17) 109.4712 estimate D2E/DX2 ! ! A26 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A27 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0033 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9972 estimate D2E/DX2 ! ! D3 D(11,1,2,5) -179.9984 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0044 estimate D2E/DX2 ! ! D5 D(2,1,11,6) -179.9933 estimate D2E/DX2 ! ! D6 D(2,1,11,10) 0.0004 estimate D2E/DX2 ! ! D7 D(4,1,11,6) 0.0051 estimate D2E/DX2 ! ! D8 D(4,1,11,10) 179.9987 estimate D2E/DX2 ! ! D9 D(1,2,12,10) 0.0069 estimate D2E/DX2 ! ! D10 D(1,2,12,14) -179.9922 estimate D2E/DX2 ! ! D11 D(5,2,12,10) -179.9992 estimate D2E/DX2 ! ! D12 D(5,2,12,14) 0.0017 estimate D2E/DX2 ! ! D13 D(13,3,10,11) 179.932 estimate D2E/DX2 ! ! D14 D(13,3,10,12) -0.0904 estimate D2E/DX2 ! ! D15 D(7,6,11,1) 119.9917 estimate D2E/DX2 ! ! D16 D(7,6,11,10) -60.0012 estimate D2E/DX2 ! ! D17 D(8,6,11,1) -120.0082 estimate D2E/DX2 ! ! D18 D(8,6,11,10) 59.9988 estimate D2E/DX2 ! ! D19 D(9,6,11,1) -0.0082 estimate D2E/DX2 ! ! D20 D(9,6,11,10) 179.9988 estimate D2E/DX2 ! ! D21 D(3,10,11,1) 179.9846 estimate D2E/DX2 ! ! D22 D(3,10,11,6) -0.0211 estimate D2E/DX2 ! ! D23 D(12,10,11,1) 0.0039 estimate D2E/DX2 ! ! D24 D(12,10,11,6) 179.9982 estimate D2E/DX2 ! ! D25 D(3,10,12,2) -179.9874 estimate D2E/DX2 ! ! D26 D(3,10,12,14) 0.0117 estimate D2E/DX2 ! ! D27 D(11,10,12,2) -0.0067 estimate D2E/DX2 ! ! D28 D(11,10,12,14) 179.9924 estimate D2E/DX2 ! ! D29 D(2,12,14,15) 119.9927 estimate D2E/DX2 ! ! D30 D(2,12,14,16) -120.0073 estimate D2E/DX2 ! ! D31 D(2,12,14,17) -0.0073 estimate D2E/DX2 ! ! D32 D(10,12,14,15) -60.0062 estimate D2E/DX2 ! ! D33 D(10,12,14,16) 59.9938 estimate D2E/DX2 ! ! D34 D(10,12,14,17) 179.9938 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= 89 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550779 -1.242989 0.000009 2 6 0 1.974777 0.127807 0.000009 3 1 0 -1.231026 0.368220 -0.000217 4 1 0 2.195152 -2.115695 0.000034 5 1 0 2.999340 0.484299 -0.000016 6 6 0 -0.842872 -2.421009 0.000148 7 1 0 -1.458344 -2.368937 0.873866 8 1 0 -1.458536 -2.368980 -0.873437 9 1 0 -0.300914 -3.343604 0.000111 10 6 0 -0.290698 0.077519 0.000000 11 7 0 0.149029 -1.242989 0.000009 12 7 0 0.817720 0.919260 -0.000095 13 17 0 -2.295239 2.173185 0.001325 14 6 0 0.670722 2.381892 -0.000293 15 1 0 0.133289 2.686223 -0.874049 16 1 0 0.133073 2.686439 0.873254 17 1 0 1.638805 2.837651 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434871 0.000000 3 H 3.214721 3.214805 0.000000 4 H 1.084819 2.254300 4.231847 0.000000 5 H 2.254297 1.084811 4.231958 2.721523 0.000000 6 C 2.667827 3.799423 2.816108 3.053327 4.816992 7 H 3.329595 4.334014 2.882312 3.765069 5.364287 8 H 3.329676 4.334109 2.882107 3.765175 5.364395 9 H 2.800242 4.150839 3.826584 2.781746 5.054159 10 C 2.266005 2.266033 0.984238 3.315062 3.315090 11 N 1.401750 2.283076 2.121449 2.224463 3.332836 12 N 2.283133 1.401848 2.121557 3.332907 2.224558 13 Cl 5.144132 4.734618 2.095340 6.209517 5.557419 14 C 3.730182 2.604123 2.769750 4.748913 3.003884 15 H 4.267547 3.271169 2.828087 5.298464 3.718421 16 H 4.267651 3.271242 2.828048 5.298600 3.718535 17 H 4.081589 2.730591 3.786028 4.984491 2.718330 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.558816 2.848190 2.848175 3.421139 0.000000 11 N 1.540000 2.148263 2.148263 2.148263 1.391798 12 N 3.730277 4.093472 4.093482 4.407194 1.391804 13 Cl 4.818297 4.700275 4.700696 5.866199 2.900000 14 C 5.035755 5.278963 5.278912 5.807356 2.496890 15 H 5.272659 5.580604 5.299905 6.108314 2.783714 16 H 5.272647 5.299946 5.580449 6.108366 2.783633 17 H 5.814828 6.120860 6.120867 6.478458 3.367685 11 12 13 14 15 11 N 0.000000 12 N 2.263287 0.000000 13 Cl 4.200558 3.356016 0.000000 14 C 3.662229 1.470000 2.973295 0.000000 15 H 4.025286 2.086720 2.631964 1.070000 0.000000 16 H 4.025321 2.086720 2.630663 1.070000 1.747303 17 H 4.344082 2.086720 3.989764 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.287380 0.593635 -0.000340 2 6 0 -1.346615 1.677063 -0.000387 3 1 0 0.549031 -0.919376 0.000837 4 1 0 -3.368710 0.680571 -0.000616 5 1 0 -1.584351 2.735504 -0.000654 6 6 0 -2.025174 -2.061275 0.000183 7 1 0 -1.656023 -2.556835 -0.873343 8 1 0 -1.656332 -2.556622 0.873960 9 1 0 -3.094848 -2.087661 -0.000003 10 6 0 -0.194043 -0.273958 0.000314 11 7 0 -1.547801 -0.597132 0.000089 12 7 0 -0.063810 1.111739 0.000120 13 17 0 2.643814 -0.871091 -0.000269 14 6 0 1.256233 1.758567 0.000453 15 1 0 1.798127 1.462794 0.874392 16 1 0 1.798797 1.462325 -0.872911 17 1 0 1.132622 2.821403 0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3362662 1.0701124 0.7405555 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 425.4654534648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 7.06D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.746728565 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62995 -14.38912 -14.38225 -10.23377 -10.22647 Alpha occ. eigenvalues -- -10.22461 -10.21616 -10.16199 -9.19470 -6.96156 Alpha occ. eigenvalues -- -6.96117 -6.96087 -1.07969 -0.97262 -0.82242 Alpha occ. eigenvalues -- -0.78301 -0.74271 -0.66135 -0.65152 -0.61418 Alpha occ. eigenvalues -- -0.58667 -0.52033 -0.51514 -0.50319 -0.49685 Alpha occ. eigenvalues -- -0.48264 -0.47764 -0.45549 -0.42089 -0.41627 Alpha occ. eigenvalues -- -0.33419 -0.28317 -0.16645 -0.16412 -0.16143 Alpha virt. eigenvalues -- -0.04283 -0.01820 0.05941 0.09199 0.10507 Alpha virt. eigenvalues -- 0.11203 0.11359 0.13397 0.15364 0.15641 Alpha virt. eigenvalues -- 0.16995 0.20436 0.21309 0.21968 0.25867 Alpha virt. eigenvalues -- 0.31247 0.35670 0.38741 0.57070 0.57791 Alpha virt. eigenvalues -- 0.59507 0.61604 0.62092 0.65114 0.67008 Alpha virt. eigenvalues -- 0.69322 0.70079 0.72073 0.76824 0.77254 Alpha virt. eigenvalues -- 0.78544 0.78547 0.80571 0.84277 0.90030 Alpha virt. eigenvalues -- 0.92257 0.97480 0.99218 0.99599 1.01116 Alpha virt. eigenvalues -- 1.04411 1.05760 1.06807 1.09201 1.17435 Alpha virt. eigenvalues -- 1.19036 1.19235 1.22261 1.35652 1.39819 Alpha virt. eigenvalues -- 1.52598 1.64678 1.67814 1.71411 1.75969 Alpha virt. eigenvalues -- 1.79504 1.98475 2.66502 2.70637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983070 0.544312 0.000105 0.375153 -0.027337 -0.021944 2 C 0.544312 4.966967 0.001310 -0.026733 0.376439 0.002055 3 H 0.000105 0.001310 0.354335 -0.000006 -0.000017 0.002105 4 H 0.375153 -0.026733 -0.000006 0.431847 -0.000782 -0.000244 5 H -0.027337 0.376439 -0.000017 -0.000782 0.423731 -0.000027 6 C -0.021944 0.002055 0.002105 -0.000244 -0.000027 5.153197 7 H 0.000729 -0.000063 0.000179 -0.000002 0.000000 0.363424 8 H 0.000730 -0.000063 0.000180 -0.000002 0.000000 0.363421 9 H -0.001373 0.000107 -0.000017 0.000758 0.000000 0.363322 10 C -0.120934 -0.128169 0.230050 0.002394 0.002648 -0.044326 11 N 0.269415 -0.049132 -0.012084 -0.027396 0.002232 0.235642 12 N -0.049334 0.280538 -0.027457 0.002247 -0.026782 0.001452 13 Cl -0.000030 -0.000196 0.098997 0.000001 0.000003 0.000040 14 C 0.002255 -0.024852 0.003034 -0.000023 -0.000219 -0.000019 15 H -0.000083 0.001140 -0.000799 0.000000 0.000000 0.000000 16 H -0.000083 0.001141 -0.000807 0.000000 0.000000 0.000000 17 H 0.000269 -0.003590 -0.000029 0.000001 0.000889 0.000001 7 8 9 10 11 12 1 C 0.000729 0.000730 -0.001373 -0.120934 0.269415 -0.049334 2 C -0.000063 -0.000063 0.000107 -0.128169 -0.049132 0.280538 3 H 0.000179 0.000180 -0.000017 0.230050 -0.012084 -0.027457 4 H -0.000002 -0.000002 0.000758 0.002394 -0.027396 0.002247 5 H 0.000000 0.000000 0.000000 0.002648 0.002232 -0.026782 6 C 0.363424 0.363421 0.363322 -0.044326 0.235642 0.001452 7 H 0.448573 -0.028133 -0.025061 -0.001061 -0.026823 0.000028 8 H -0.028133 0.448594 -0.025061 -0.001058 -0.026825 0.000028 9 H -0.025061 -0.025061 0.468499 0.002089 -0.022099 -0.000049 10 C -0.001061 -0.001058 0.002089 5.104749 0.289173 0.363859 11 N -0.026823 -0.026825 -0.022099 0.289173 7.075041 -0.069750 12 N 0.000028 0.000028 -0.000049 0.363859 -0.069750 7.083847 13 Cl 0.000007 0.000007 0.000000 -0.059305 0.001512 -0.007523 14 C -0.000001 -0.000001 0.000000 -0.052089 0.001950 0.196779 15 H 0.000000 0.000000 0.000000 -0.001335 0.000028 -0.028855 16 H 0.000000 0.000000 0.000000 -0.001326 0.000028 -0.028851 17 H 0.000000 0.000000 0.000000 0.003990 -0.000043 -0.028466 13 14 15 16 17 1 C -0.000030 0.002255 -0.000083 -0.000083 0.000269 2 C -0.000196 -0.024852 0.001140 0.001141 -0.003590 3 H 0.098997 0.003034 -0.000799 -0.000807 -0.000029 4 H 0.000001 -0.000023 0.000000 0.000000 0.000001 5 H 0.000003 -0.000219 0.000000 0.000000 0.000889 6 C 0.000040 -0.000019 0.000000 0.000000 0.000001 7 H 0.000007 -0.000001 0.000000 0.000000 0.000000 8 H 0.000007 -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.059305 -0.052089 -0.001335 -0.001326 0.003990 11 N 0.001512 0.001950 0.000028 0.000028 -0.000043 12 N -0.007523 0.196779 -0.028855 -0.028851 -0.028466 13 Cl 17.771642 -0.031192 0.011637 0.011705 0.003140 14 C -0.031192 5.249042 0.359863 0.359776 0.325954 15 H 0.011637 0.359863 0.417526 -0.023676 -0.025563 16 H 0.011705 0.359776 -0.023676 0.417405 -0.025545 17 H 0.003140 0.325954 -0.025563 -0.025545 0.550689 Mulliken charges: 1 1 C 0.045082 2 C 0.058790 3 H 0.350923 4 H 0.242785 5 H 0.249220 6 C -0.418097 7 H 0.268203 8 H 0.268182 9 H 0.238887 10 C 0.410651 11 N -0.640867 12 N -0.661712 13 Cl -0.800444 14 C -0.390258 15 H 0.290116 16 H 0.290234 17 H 0.198304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287867 2 C 0.308010 6 C 0.357175 10 C 0.761574 11 N -0.640867 12 N -0.661712 13 Cl -0.800444 14 C 0.388396 Electronic spatial extent (au): = 1478.3412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1341 Y= 3.2277 Z= 0.0018 Tot= 12.5561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1214 YY= -44.5965 ZZ= -58.0055 XY= 14.5584 XZ= 0.0059 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8802 YY= 12.6446 ZZ= -0.7644 XY= 14.5584 XZ= 0.0059 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.5077 YYY= 6.3586 ZZZ= 0.0065 XYY= -26.0186 XXY= 23.7805 XXZ= 0.0026 XZZ= 1.8574 YZZ= -2.7368 YYZ= 0.0001 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.7466 YYYY= -551.7269 ZZZZ= -68.7856 XXXY= 98.1010 XXXZ= 0.0423 YYYX= 40.7121 YYYZ= -0.0166 ZZZX= 0.0021 ZZZY= 0.0018 XXYY= -293.7826 XXZZ= -231.2001 YYZZ= -118.1493 XXYZ= -0.0166 YYXZ= 0.0123 ZZXY= 12.1702 N-N= 4.254654534648D+02 E-N=-2.644340470943D+03 KE= 7.574266721233D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014681557 0.041322658 0.000009317 2 6 -0.017492445 -0.045518899 -0.000013516 3 1 -0.089999935 0.033177250 -0.000004345 4 1 -0.008536614 0.002694849 0.000002590 5 1 -0.009169245 0.003136630 0.000000355 6 6 0.023472407 0.022675044 -0.000004187 7 1 -0.006435573 0.004120010 0.013370456 8 1 -0.006438898 0.004119076 -0.013369417 9 1 0.011497095 -0.010033972 -0.000001400 10 6 0.119612860 -0.046417510 -0.000019012 11 7 -0.006743899 0.021390487 0.000009883 12 7 -0.023474200 -0.046645633 0.000014098 13 17 -0.012923979 0.004806167 0.000007310 14 6 0.014982407 0.003695696 0.000005273 15 1 -0.011262026 0.003024281 -0.007116356 16 1 -0.011270541 0.003020510 0.007112769 17 1 0.019501030 0.001433357 -0.000003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.119612860 RMS 0.026687668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109550886 RMS 0.017282403 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00766 0.01030 0.01288 0.01634 Eigenvalues --- 0.01644 0.01654 0.01680 0.01738 0.01784 Eigenvalues --- 0.04827 0.07239 0.07239 0.07537 0.07537 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22837 Eigenvalues --- 0.23558 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.35418 0.35419 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37684 Eigenvalues --- 0.40826 0.44236 0.45699 0.46627 0.50570 RFO step: Lambda=-5.33643728D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.10436989 RMS(Int)= 0.00370680 Iteration 2 RMS(Cart)= 0.00792252 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00003974 RMS(Int)= 0.00004446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 -0.05844 0.00000 -0.10453 -0.10453 2.60698 R2 2.05001 -0.00724 0.00000 -0.01435 -0.01435 2.03567 R3 2.64892 -0.01529 0.00000 -0.02481 -0.02480 2.62412 R4 2.05000 -0.00763 0.00000 -0.01512 -0.01512 2.03488 R5 2.64911 -0.01118 0.00000 -0.01797 -0.01798 2.63113 R6 1.85994 0.10955 0.00000 0.15826 0.15826 2.01820 R7 3.95962 0.01070 0.00000 0.08506 0.08506 4.04468 R8 2.02201 0.01482 0.00000 0.02812 0.02812 2.05013 R9 2.02201 0.01482 0.00000 0.02812 0.02812 2.05013 R10 2.02201 0.01448 0.00000 0.02747 0.02747 2.04947 R11 2.91018 -0.03020 0.00000 -0.07205 -0.07205 2.83812 R12 2.63012 -0.03010 0.00000 -0.04576 -0.04574 2.58437 R13 2.63013 -0.02743 0.00000 -0.04147 -0.04148 2.58865 R14 2.77790 0.00992 0.00000 0.01951 0.01951 2.79741 R15 2.02201 0.01233 0.00000 0.02339 0.02339 2.04540 R16 2.02201 0.01233 0.00000 0.02339 0.02339 2.04540 R17 2.02201 0.01825 0.00000 0.03464 0.03464 2.05664 A1 2.20561 0.00802 0.00000 0.02884 0.02884 2.23445 A2 1.87077 -0.00525 0.00000 -0.01682 -0.01681 1.85396 A3 2.20681 -0.00278 0.00000 -0.01202 -0.01203 2.19478 A4 2.20561 0.00456 0.00000 0.01897 0.01898 2.22459 A5 1.87074 0.00313 0.00000 0.00843 0.00841 1.87916 A6 2.20683 -0.00769 0.00000 -0.02740 -0.02739 2.17944 A7 2.40336 0.03442 0.00000 0.09163 0.09163 2.49500 A8 1.91063 0.00434 0.00000 0.01706 0.01694 1.92757 A9 1.91063 0.00450 0.00000 0.01673 0.01655 1.92718 A10 1.91063 -0.00404 0.00000 -0.01513 -0.01528 1.89536 A11 1.91063 0.00450 0.00000 0.01673 0.01655 1.92718 A12 1.91063 -0.00404 0.00000 -0.01513 -0.01528 1.89536 A13 1.91063 -0.00527 0.00000 -0.02025 -0.02042 1.89021 A14 2.19207 -0.00362 0.00000 -0.02237 -0.02237 2.16970 A15 2.19227 0.01985 0.00000 0.06645 0.06644 2.25871 A16 1.89884 -0.01623 0.00000 -0.04407 -0.04407 1.85477 A17 2.27063 -0.01231 0.00000 -0.03348 -0.03350 2.23714 A18 1.89225 0.01311 0.00000 0.03635 0.03637 1.92862 A19 2.12031 -0.00080 0.00000 -0.00287 -0.00288 2.11743 A20 1.89218 0.00524 0.00000 0.01612 0.01610 1.90827 A21 2.27088 -0.02436 0.00000 -0.06594 -0.06593 2.20495 A22 2.12012 0.01912 0.00000 0.04983 0.04984 2.16996 A23 1.91063 0.00086 0.00000 0.00175 0.00175 1.91238 A24 1.91063 0.00085 0.00000 0.00173 0.00173 1.91236 A25 1.91063 -0.00874 0.00000 -0.03010 -0.03008 1.88055 A26 1.91063 -0.00384 0.00000 -0.02047 -0.02048 1.89016 A27 1.91063 0.00543 0.00000 0.02352 0.02354 1.93418 A28 1.91063 0.00544 0.00000 0.02357 0.02359 1.93422 D1 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D2 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D3 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D4 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00002 D5 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14149 D6 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D7 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D8 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D9 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D10 -3.14146 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D13 3.14041 -0.00001 0.00000 -0.00018 -0.00018 3.14022 D14 -0.00158 -0.00001 0.00000 -0.00010 -0.00010 -0.00168 D15 2.09425 -0.00018 0.00000 -0.00119 -0.00116 2.09309 D16 -1.04722 -0.00018 0.00000 -0.00118 -0.00115 -1.04837 D17 -2.09454 0.00018 0.00000 0.00117 0.00115 -2.09339 D18 1.04718 0.00018 0.00000 0.00118 0.00116 1.04833 D19 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D21 3.14132 0.00001 0.00000 0.00008 0.00008 3.14140 D22 -0.00037 0.00001 0.00000 0.00007 0.00007 -0.00030 D23 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D24 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D25 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14140 D26 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00017 D27 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D28 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D29 2.09427 0.00183 0.00000 0.01146 0.01144 2.10571 D30 -2.09452 -0.00183 0.00000 -0.01148 -0.01147 -2.10599 D31 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D32 -1.04731 0.00183 0.00000 0.01147 0.01145 -1.03585 D33 1.04709 -0.00183 0.00000 -0.01147 -0.01146 1.03563 D34 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 Item Value Threshold Converged? Maximum Force 0.109551 0.000450 NO RMS Force 0.017282 0.000300 NO Maximum Displacement 0.701097 0.001800 NO RMS Displacement 0.110460 0.001200 NO Predicted change in Energy=-2.811040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536510 -1.225846 0.000006 2 6 0 1.943617 0.092272 -0.000047 3 1 0 -1.342622 0.357528 -0.000201 4 1 0 2.151485 -2.110282 0.000059 5 1 0 2.953570 0.465790 -0.000085 6 6 0 -0.799486 -2.368305 0.000162 7 1 0 -1.415737 -2.312957 0.891305 8 1 0 -1.415943 -2.313040 -0.890845 9 1 0 -0.215475 -3.282167 0.000135 10 6 0 -0.309841 0.085572 -0.000026 11 7 0 0.148071 -1.203079 0.000000 12 7 0 0.800738 0.887517 -0.000117 13 17 0 -2.666244 2.039531 0.001402 14 6 0 0.761905 2.367332 -0.000295 15 1 0 0.232669 2.716043 -0.877707 16 1 0 0.232461 2.716227 0.876921 17 1 0 1.789379 2.726158 -0.000239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379555 0.000000 3 H 3.285799 3.296927 0.000000 4 H 1.077228 2.212340 4.277717 0.000000 5 H 2.206738 1.076811 4.297556 2.698053 0.000000 6 C 2.600402 3.684977 2.779417 2.962230 4.702928 7 H 3.269861 4.226689 2.816313 3.682455 5.254223 8 H 3.269952 4.226782 2.816124 3.682576 5.254331 9 H 2.701464 4.006060 3.810228 2.641177 4.908160 10 C 2.264692 2.253468 1.067987 3.298469 3.285486 11 N 1.388626 2.214028 2.158161 2.199247 3.264346 12 N 2.237781 1.392332 2.207913 3.288056 2.193750 13 Cl 5.322202 5.004262 2.140354 6.358574 5.836006 14 C 3.675724 2.563658 2.910043 4.688279 2.901595 15 H 4.243686 3.252969 2.968864 5.267422 3.638290 16 H 4.243756 3.253040 2.968786 5.267516 3.638412 17 H 3.960086 2.638399 3.926811 4.849976 2.542558 6 7 8 9 10 6 C 0.000000 7 H 1.084880 0.000000 8 H 1.084881 1.782150 0.000000 9 H 1.084534 1.781623 1.781622 0.000000 10 C 2.502253 2.787548 2.787537 3.369062 0.000000 11 N 1.501870 2.114651 2.114652 2.110633 1.367592 12 N 3.627823 3.993799 3.993825 4.291731 1.369854 13 Cl 4.786837 4.615176 4.615651 5.858903 3.061142 14 C 4.986402 5.238529 5.238510 5.733421 2.520926 15 H 5.261805 5.580098 5.292425 6.078648 2.825600 16 H 5.261757 5.292397 5.579942 6.078662 2.825504 17 H 5.714524 6.038237 6.038277 6.333989 3.373339 11 12 13 14 15 11 N 0.000000 12 N 2.190107 0.000000 13 Cl 4.293587 3.653369 0.000000 14 C 3.622794 1.480325 3.443786 0.000000 15 H 4.017094 2.106270 3.103901 1.082378 0.000000 16 H 4.017098 2.106256 3.102731 1.082380 1.754628 17 H 4.258263 2.087585 4.508218 1.088328 1.787008 16 17 16 H 0.000000 17 H 1.787037 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.366906 0.267608 -0.000355 2 6 0 -1.656441 1.450153 -0.000368 3 1 0 0.733244 -0.821220 0.000858 4 1 0 -3.436042 0.135820 -0.000649 5 1 0 -2.051845 2.451740 -0.000638 6 6 0 -1.659848 -2.234822 0.000187 7 1 0 -1.207323 -2.657206 -0.890755 8 1 0 -1.207695 -2.657045 0.891395 9 1 0 -2.730254 -2.409309 -0.000019 10 6 0 -0.158278 -0.233184 0.000337 11 7 0 -1.423795 -0.751618 0.000100 12 7 0 -0.301618 1.129150 0.000109 13 17 0 2.869282 -0.685373 -0.000236 14 6 0 0.826775 2.087320 0.000372 15 1 0 1.439373 1.925816 0.877972 16 1 0 1.440091 1.925420 -0.876656 17 1 0 0.408737 3.092160 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2229791 1.0227605 0.7066541 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 421.2964244678 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.91D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997639 0.000016 0.000003 -0.068676 Ang= 7.88 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.768371048 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007604576 0.014746287 0.000003917 2 6 0.000660178 -0.015113027 -0.000005512 3 1 -0.019578404 0.020246441 0.000018875 4 1 -0.004978197 -0.000713641 0.000001148 5 1 -0.003545237 0.004164991 0.000000743 6 6 0.011190445 0.008742204 -0.000002967 7 1 -0.002705151 -0.000559119 0.003002167 8 1 -0.002705757 -0.000559546 -0.003001464 9 1 0.001764105 -0.003320433 -0.000000435 10 6 0.041640467 -0.020517041 -0.000033892 11 7 -0.013545362 0.001985425 0.000011711 12 7 -0.017199113 -0.011574506 0.000006261 13 17 0.003580865 -0.001854804 -0.000003450 14 6 0.004804230 0.002456363 0.000005514 15 1 -0.004701784 0.000829042 -0.003112275 16 1 -0.004709349 0.000828100 0.003109463 17 1 0.002423489 0.000213264 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.041640467 RMS 0.009382946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021299519 RMS 0.005326079 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.16D-02 DEPred=-2.81D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0263D-01 Trust test= 7.70D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.01046 0.01297 0.01634 Eigenvalues --- 0.01643 0.01654 0.01679 0.01736 0.01783 Eigenvalues --- 0.04992 0.07416 0.07452 0.07568 0.07679 Eigenvalues --- 0.15220 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16958 0.22845 Eigenvalues --- 0.23835 0.24777 0.25000 0.27126 0.30109 Eigenvalues --- 0.35387 0.35422 0.35627 0.36772 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37274 0.39452 Eigenvalues --- 0.40569 0.42398 0.45515 0.46665 0.55861 RFO step: Lambda=-9.84329282D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15639. Iteration 1 RMS(Cart)= 0.07957416 RMS(Int)= 0.00326807 Iteration 2 RMS(Cart)= 0.00369121 RMS(Int)= 0.00006268 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00006248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60698 -0.01099 -0.01635 -0.03673 -0.05310 2.55388 R2 2.03567 -0.00226 -0.00224 -0.00836 -0.01060 2.02506 R3 2.62412 0.00151 -0.00388 0.00337 -0.00053 2.62359 R4 2.03488 -0.00188 -0.00236 -0.00723 -0.00960 2.02528 R5 2.63113 -0.00161 -0.00281 -0.00570 -0.00850 2.62263 R6 2.01820 0.02015 0.02475 0.05698 0.08174 2.09994 R7 4.04468 -0.00367 0.01330 -0.05198 -0.03868 4.00600 R8 2.05013 0.00397 0.00440 0.01433 0.01872 2.06885 R9 2.05013 0.00397 0.00440 0.01433 0.01872 2.06885 R10 2.04947 0.00375 0.00430 0.01359 0.01788 2.06736 R11 2.83812 -0.00810 -0.01127 -0.03826 -0.04953 2.78860 R12 2.58437 -0.01012 -0.00715 -0.02891 -0.03606 2.54831 R13 2.58865 -0.02130 -0.00649 -0.05662 -0.06307 2.52558 R14 2.79741 0.00438 0.00305 0.01541 0.01846 2.81587 R15 2.04540 0.00509 0.00366 0.01730 0.02096 2.06636 R16 2.04540 0.00509 0.00366 0.01731 0.02097 2.06637 R17 2.05664 0.00236 0.00542 0.00998 0.01540 2.07204 A1 2.23445 0.00430 0.00451 0.02972 0.03425 2.26870 A2 1.85396 0.00055 -0.00263 0.00763 0.00496 1.85892 A3 2.19478 -0.00485 -0.00188 -0.03735 -0.03921 2.15557 A4 2.22459 0.00671 0.00297 0.04372 0.04669 2.27129 A5 1.87916 -0.00296 0.00132 -0.01087 -0.00957 1.86959 A6 2.17944 -0.00374 -0.00428 -0.03285 -0.03713 2.14231 A7 2.49500 -0.00674 0.01433 -0.02113 -0.00680 2.48819 A8 1.92757 -0.00093 0.00265 -0.00321 -0.00059 1.92699 A9 1.92718 -0.00063 0.00259 -0.00291 -0.00035 1.92684 A10 1.89536 0.00114 -0.00239 0.00615 0.00373 1.89909 A11 1.92718 -0.00064 0.00259 -0.00291 -0.00035 1.92683 A12 1.89536 0.00114 -0.00239 0.00615 0.00373 1.89909 A13 1.89021 0.00001 -0.00319 -0.00294 -0.00616 1.88406 A14 2.16970 0.01461 -0.00350 0.10430 0.10078 2.27048 A15 2.25871 -0.01980 0.01039 -0.11905 -0.10868 2.15004 A16 1.85477 0.00519 -0.00689 0.01475 0.00790 1.86267 A17 2.23714 -0.00266 -0.00524 -0.01517 -0.02040 2.21673 A18 1.92862 -0.00484 0.00569 -0.01770 -0.01203 1.91659 A19 2.11743 0.00749 -0.00045 0.03288 0.03244 2.14987 A20 1.90827 0.00205 0.00252 0.00618 0.00874 1.91701 A21 2.20495 0.00352 -0.01031 0.01155 0.00122 2.20617 A22 2.16996 -0.00558 0.00779 -0.01773 -0.00996 2.16001 A23 1.91238 -0.00132 0.00027 -0.01194 -0.01184 1.90055 A24 1.91236 -0.00132 0.00027 -0.01195 -0.01185 1.90051 A25 1.88055 0.00034 -0.00470 0.00503 0.00033 1.88088 A26 1.89016 -0.00089 -0.00320 -0.02124 -0.02481 1.86535 A27 1.93418 0.00157 0.00368 0.01983 0.02352 1.95769 A28 1.93422 0.00157 0.00369 0.01987 0.02356 1.95779 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D2 3.14158 0.00000 0.00001 0.00012 0.00013 -3.14147 D3 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D4 -0.00002 0.00000 0.00001 0.00010 0.00010 0.00008 D5 -3.14149 0.00000 0.00000 0.00000 0.00001 -3.14149 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00007 D8 3.14155 0.00000 0.00000 -0.00002 -0.00003 3.14153 D9 0.00006 0.00000 -0.00001 -0.00017 -0.00017 -0.00011 D10 -3.14150 -0.00001 -0.00001 -0.00024 -0.00024 3.14145 D11 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D12 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D13 3.14022 0.00000 -0.00003 -0.00019 -0.00021 3.14001 D14 -0.00168 0.00001 -0.00002 0.00035 0.00033 -0.00135 D15 2.09309 -0.00010 -0.00018 -0.00167 -0.00186 2.09123 D16 -1.04837 -0.00011 -0.00018 -0.00167 -0.00185 -1.05022 D17 -2.09339 0.00011 0.00018 0.00165 0.00183 -2.09156 D18 1.04833 0.00010 0.00018 0.00165 0.00184 1.05018 D19 -0.00015 0.00000 0.00000 -0.00001 -0.00002 -0.00017 D20 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D21 3.14140 0.00000 0.00001 0.00031 0.00035 -3.14143 D22 -0.00030 0.00000 0.00001 0.00030 0.00034 0.00004 D23 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D24 3.14154 0.00000 0.00000 -0.00010 -0.00011 3.14143 D25 -3.14140 -0.00001 0.00000 -0.00032 -0.00029 3.14150 D26 0.00017 -0.00001 -0.00001 -0.00025 -0.00022 -0.00006 D27 -0.00008 0.00000 0.00001 0.00016 0.00017 0.00009 D28 3.14149 0.00001 0.00001 0.00023 0.00023 -3.14146 D29 2.10571 0.00134 0.00179 0.02000 0.02163 2.12735 D30 -2.10599 -0.00134 -0.00179 -0.02022 -0.02186 -2.12785 D31 -0.00012 0.00000 0.00000 -0.00009 -0.00009 -0.00021 D32 -1.03585 0.00133 0.00179 0.01992 0.02156 -1.01429 D33 1.03563 -0.00134 -0.00179 -0.02030 -0.02194 1.01369 D34 3.14150 0.00000 0.00000 -0.00017 -0.00017 3.14134 Item Value Threshold Converged? Maximum Force 0.021300 0.000450 NO RMS Force 0.005326 0.000300 NO Maximum Displacement 0.409544 0.001800 NO RMS Displacement 0.080001 0.001200 NO Predicted change in Energy=-5.166702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528516 -1.223758 0.000006 2 6 0 1.923551 0.068673 -0.000164 3 1 0 -1.345086 0.454555 -0.000238 4 1 0 2.112432 -2.122316 0.000210 5 1 0 2.909066 0.489826 -0.000126 6 6 0 -0.758044 -2.382706 0.000166 7 1 0 -1.381815 -2.348849 0.899235 8 1 0 -1.381947 -2.349127 -0.898823 9 1 0 -0.137541 -3.283709 0.000256 10 6 0 -0.306025 0.060595 -0.000266 11 7 0 0.140223 -1.211939 -0.000079 12 7 0 0.774552 0.847058 -0.000247 13 17 0 -2.462133 2.256253 0.001585 14 6 0 0.715051 2.335963 -0.000258 15 1 0 0.154894 2.667928 -0.878724 16 1 0 0.154321 2.667880 0.877865 17 1 0 1.745044 2.711966 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351455 0.000000 3 H 3.327811 3.291337 0.000000 4 H 1.071617 2.199115 4.312156 0.000000 5 H 2.200520 1.071732 4.254299 2.730918 0.000000 6 C 2.563498 3.633210 2.897356 2.882262 4.658234 7 H 3.247225 4.192705 2.944397 3.615152 5.222891 8 H 3.247328 4.192810 2.944392 3.615298 5.223036 9 H 2.649367 3.935297 3.928458 2.532037 4.849884 10 C 2.239443 2.229591 1.111239 3.257918 3.243617 11 N 1.388344 2.195502 2.232341 2.172186 3.250000 12 N 2.203801 1.387834 2.155673 3.256855 2.164200 13 Cl 5.294880 4.900993 2.119885 6.332338 5.654206 14 C 3.651484 2.569256 2.789958 4.672143 2.867389 15 H 4.219505 3.264375 2.814374 5.248896 3.619603 16 H 4.219466 3.264504 2.813911 5.248852 3.619863 17 H 3.941675 2.649314 3.826854 4.848221 2.508556 6 7 8 9 10 6 C 0.000000 7 H 1.094789 0.000000 8 H 1.094789 1.798058 0.000000 9 H 1.093997 1.797317 1.797313 0.000000 10 C 2.484762 2.787803 2.787789 3.348545 0.000000 11 N 1.475663 2.101887 2.101889 2.090307 1.348510 12 N 3.574945 3.958890 3.958980 4.230266 1.336478 13 Cl 4.942050 4.814543 4.815294 6.007903 3.077291 14 C 4.943263 5.210892 5.211035 5.683980 2.493972 15 H 5.207189 5.539916 5.247201 6.023297 2.789682 16 H 5.206841 5.246688 5.539593 6.023021 2.789439 17 H 5.676366 6.016449 6.016698 6.284285 3.352112 11 12 13 14 15 11 N 0.000000 12 N 2.154494 0.000000 13 Cl 4.335967 3.530151 0.000000 14 C 3.594167 1.490093 3.178184 0.000000 15 H 3.978140 2.114537 2.791639 1.093470 0.000000 16 H 3.977936 2.114512 2.789826 1.093475 1.756589 17 H 4.239396 2.102316 4.231785 1.096477 1.817339 16 17 16 H 0.000000 17 H 1.817399 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.324290 0.463689 -0.000473 2 6 0 -1.502407 1.536507 -0.000354 3 1 0 0.711913 -0.898587 0.000975 4 1 0 -3.394861 0.416362 -0.000965 5 1 0 -1.732716 2.583200 -0.000729 6 6 0 -1.937851 -2.070515 0.000136 7 1 0 -1.547397 -2.558580 -0.898697 8 1 0 -1.548050 -2.558379 0.899361 9 1 0 -3.031684 -2.089493 -0.000255 10 6 0 -0.212723 -0.282227 0.000583 11 7 0 -1.507532 -0.658989 0.000133 12 7 0 -0.201076 1.054200 0.000219 13 17 0 2.827260 -0.759951 -0.000293 14 6 0 1.044926 1.871425 0.000366 15 1 0 1.640446 1.608899 0.879066 16 1 0 1.641231 1.607946 -0.877522 17 1 0 0.752023 2.928056 -0.000279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238339 1.0081106 0.7184303 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 425.9207724123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.22D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.000008 0.000003 0.037387 Ang= -4.29 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.772403230 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003570951 -0.010381880 -0.000000633 2 6 0.009951682 0.008198921 0.000012506 3 1 0.002875395 0.003825760 0.000012430 4 1 -0.000335010 -0.002378377 -0.000001881 5 1 0.000956482 0.001484663 -0.000001022 6 6 0.000498747 -0.002021248 -0.000002803 7 1 0.000365458 -0.002078928 -0.002532611 8 1 0.000365761 -0.002078333 0.002533455 9 1 -0.003244112 0.000844790 -0.000000067 10 6 -0.010516922 -0.003527815 -0.000002767 11 7 -0.007751532 -0.005106357 0.000002683 12 7 0.001188017 0.014408366 -0.000013272 13 17 -0.000163089 -0.003167707 -0.000001326 14 6 0.003107368 0.004313672 -0.000001041 15 1 0.000961485 -0.000377757 0.003037077 16 1 0.000954536 -0.000380249 -0.003038771 17 1 -0.002785218 -0.001577521 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.014408366 RMS 0.004066302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014939578 RMS 0.003377449 Search for a local minimum. Step number 3 out of a maximum of 89 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= -4.03D-03 DEPred=-5.17D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 8.4853D-01 7.0809D-01 Trust test= 7.80D-01 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.01042 0.01298 0.01634 Eigenvalues --- 0.01642 0.01652 0.01679 0.01736 0.01783 Eigenvalues --- 0.04983 0.07374 0.07480 0.07614 0.07660 Eigenvalues --- 0.13629 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16280 0.17459 0.22659 Eigenvalues --- 0.23445 0.24597 0.25001 0.28910 0.31654 Eigenvalues --- 0.35210 0.35421 0.35476 0.37099 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37306 0.39672 Eigenvalues --- 0.40762 0.43334 0.46544 0.52466 0.57131 RFO step: Lambda=-1.37896738D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.19396. Iteration 1 RMS(Cart)= 0.02263182 RMS(Int)= 0.00017882 Iteration 2 RMS(Cart)= 0.00021585 RMS(Int)= 0.00002332 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55388 0.01494 0.01030 0.01388 0.02418 2.57806 R2 2.02506 0.00181 0.00206 0.00111 0.00316 2.02822 R3 2.62359 0.00813 0.00010 0.01297 0.01307 2.63666 R4 2.02528 0.00146 0.00186 0.00057 0.00243 2.02771 R5 2.62263 0.00746 0.00165 0.01067 0.01232 2.63495 R6 2.09994 -0.00230 -0.01585 0.01894 0.00308 2.10302 R7 4.00600 -0.00261 0.00750 -0.05173 -0.04423 3.96177 R8 2.06885 -0.00235 -0.00363 0.00019 -0.00344 2.06541 R9 2.06885 -0.00235 -0.00363 0.00019 -0.00345 2.06541 R10 2.06736 -0.00254 -0.00347 -0.00041 -0.00388 2.06348 R11 2.78860 0.00546 0.00961 0.00113 0.01073 2.79933 R12 2.54831 0.00803 0.00699 0.00359 0.01058 2.55889 R13 2.52558 0.01465 0.01223 0.00854 0.02078 2.54635 R14 2.81587 0.00189 -0.00358 0.00895 0.00536 2.82123 R15 2.06636 -0.00305 -0.00407 -0.00081 -0.00488 2.06148 R16 2.06637 -0.00305 -0.00407 -0.00081 -0.00488 2.06149 R17 2.07204 -0.00316 -0.00299 -0.00216 -0.00514 2.06690 A1 2.26870 0.00093 -0.00664 0.01550 0.00886 2.27756 A2 1.85892 0.00133 -0.00096 0.00460 0.00364 1.86256 A3 2.15557 -0.00226 0.00760 -0.02010 -0.01250 2.14307 A4 2.27129 0.00102 -0.00906 0.01745 0.00839 2.27968 A5 1.86959 -0.00003 0.00186 -0.00218 -0.00031 1.86928 A6 2.14231 -0.00099 0.00720 -0.01528 -0.00808 2.13423 A7 2.48819 0.00724 0.00132 0.02263 0.02395 2.51214 A8 1.92699 -0.00234 0.00011 -0.01040 -0.01037 1.91662 A9 1.92684 -0.00235 0.00007 -0.01137 -0.01137 1.91547 A10 1.89909 0.00251 -0.00072 0.01291 0.01212 1.91120 A11 1.92683 -0.00235 0.00007 -0.01138 -0.01137 1.91546 A12 1.89909 0.00252 -0.00072 0.01292 0.01212 1.91121 A13 1.88406 0.00227 0.00119 0.00852 0.00965 1.89371 A14 2.27048 -0.00347 -0.01955 0.01143 -0.00811 2.26237 A15 2.15004 0.00046 0.02108 -0.02271 -0.00163 2.14841 A16 1.86267 0.00300 -0.00153 0.01128 0.00974 1.87241 A17 2.21673 -0.00159 0.00396 -0.01014 -0.00618 2.21055 A18 1.91659 -0.00174 0.00233 -0.00874 -0.00642 1.91017 A19 2.14987 0.00333 -0.00629 0.01888 0.01260 2.16247 A20 1.91701 -0.00257 -0.00170 -0.00495 -0.00665 1.91037 A21 2.20617 -0.00272 -0.00024 -0.00973 -0.00996 2.19620 A22 2.16001 0.00529 0.00193 0.01468 0.01661 2.17662 A23 1.90055 0.00083 0.00230 0.00030 0.00263 1.90318 A24 1.90051 0.00082 0.00230 0.00029 0.00262 1.90313 A25 1.88088 -0.00088 -0.00006 -0.00357 -0.00363 1.87725 A26 1.86535 -0.00113 0.00481 -0.01525 -0.01036 1.85498 A27 1.95769 0.00021 -0.00456 0.00897 0.00441 1.96211 A28 1.95779 0.00022 -0.00457 0.00903 0.00446 1.96225 D1 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 D2 -3.14147 0.00000 -0.00002 -0.00010 -0.00012 3.14159 D3 3.14154 0.00000 0.00002 0.00000 0.00001 3.14155 D4 0.00008 0.00000 -0.00002 -0.00013 -0.00015 -0.00007 D5 -3.14149 0.00000 0.00000 0.00003 0.00002 -3.14146 D6 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D7 0.00007 0.00000 0.00000 0.00000 0.00001 0.00007 D8 3.14153 0.00000 0.00000 0.00001 0.00002 3.14154 D9 -0.00011 0.00001 0.00003 0.00018 0.00021 0.00011 D10 3.14145 0.00000 0.00005 0.00005 0.00009 3.14153 D11 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D12 -0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00009 D13 3.14001 0.00000 0.00004 -0.00028 -0.00024 3.13977 D14 -0.00135 0.00000 -0.00006 0.00002 -0.00004 -0.00139 D15 2.09123 -0.00008 0.00036 -0.00141 -0.00105 2.09018 D16 -1.05022 -0.00008 0.00036 -0.00141 -0.00106 -1.05128 D17 -2.09156 0.00008 -0.00035 0.00134 0.00099 -2.09057 D18 1.05018 0.00007 -0.00036 0.00133 0.00098 1.05116 D19 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D20 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D21 -3.14143 0.00000 -0.00007 0.00034 0.00027 -3.14116 D22 0.00004 0.00000 -0.00007 0.00035 0.00028 0.00032 D23 -0.00004 0.00000 0.00002 0.00008 0.00010 0.00005 D24 3.14143 0.00000 0.00002 0.00008 0.00010 3.14153 D25 3.14150 -0.00001 0.00006 -0.00040 -0.00035 3.14115 D26 -0.00006 0.00000 0.00004 -0.00027 -0.00023 -0.00028 D27 0.00009 -0.00001 -0.00003 -0.00016 -0.00019 -0.00010 D28 -3.14146 0.00000 -0.00004 -0.00002 -0.00007 -3.14153 D29 2.12735 0.00022 -0.00420 0.00864 0.00448 2.13182 D30 -2.12785 -0.00022 0.00424 -0.00920 -0.00499 -2.13284 D31 -0.00021 0.00000 0.00002 -0.00025 -0.00023 -0.00044 D32 -1.01429 0.00022 -0.00418 0.00849 0.00433 -1.00996 D33 1.01369 -0.00023 0.00425 -0.00935 -0.00513 1.00856 D34 3.14134 0.00000 0.00003 -0.00040 -0.00037 3.14096 Item Value Threshold Converged? Maximum Force 0.014940 0.000450 NO RMS Force 0.003377 0.000300 NO Maximum Displacement 0.084319 0.001800 NO RMS Displacement 0.022555 0.001200 NO Predicted change in Energy=-9.428166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526185 -1.224612 0.000046 2 6 0 1.929063 0.078797 -0.000045 3 1 0 -1.350996 0.459296 -0.000024 4 1 0 2.100166 -2.131528 0.000240 5 1 0 2.913536 0.505626 0.000033 6 6 0 -0.762897 -2.394682 0.000111 7 1 0 -1.390938 -2.376906 0.894438 8 1 0 -1.391061 -2.377106 -0.894135 9 1 0 -0.146242 -3.295837 0.000164 10 6 0 -0.309550 0.067029 -0.000259 11 7 0 0.130968 -1.213420 -0.000080 12 7 0 0.776886 0.864108 -0.000319 13 17 0 -2.501883 2.211633 0.002154 14 6 0 0.736367 2.356491 -0.000432 15 1 0 0.178430 2.697363 -0.873673 16 1 0 0.177200 2.697412 0.872010 17 1 0 1.769826 2.714632 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364252 0.000000 3 H 3.333724 3.302055 0.000000 4 H 1.073290 2.216938 4.315425 0.000000 5 H 2.217761 1.073019 4.264784 2.759738 0.000000 6 C 2.570790 3.655782 2.913940 2.875131 4.682727 7 H 3.261492 4.225279 2.974172 3.612148 5.257133 8 H 3.261614 4.225408 2.974259 3.612323 5.257302 9 H 2.662140 3.961697 3.943660 2.530210 4.879893 10 C 2.244607 2.238644 1.112872 3.261961 3.252791 11 N 1.395263 2.214265 2.234769 2.172709 3.270749 12 N 2.219054 1.394354 2.166047 3.274891 2.166513 13 Cl 5.294631 4.917548 2.096481 6.327868 5.677784 14 C 3.667166 2.571072 2.820716 4.690657 2.857580 15 H 4.238126 3.268765 2.848044 5.270198 3.612184 16 H 4.238201 3.269044 2.846926 5.270337 3.612729 17 H 3.946771 2.640641 3.850464 4.857406 2.487525 6 7 8 9 10 6 C 0.000000 7 H 1.092966 0.000000 8 H 1.092966 1.788573 0.000000 9 H 1.091945 1.787017 1.787012 0.000000 10 C 2.503106 2.818279 2.818239 3.366828 0.000000 11 N 1.481342 2.114252 2.114254 2.100787 1.354106 12 N 3.604254 4.000529 4.000547 4.261140 1.347472 13 Cl 4.923638 4.804692 4.805600 5.990098 3.066864 14 C 4.982111 5.266049 5.266080 5.720822 2.517058 15 H 5.251525 5.597976 5.311681 6.065266 2.814185 16 H 5.251039 5.311145 5.597271 6.064962 2.813662 17 H 5.702610 6.059196 6.059441 6.308490 3.366542 11 12 13 14 15 11 N 0.000000 12 N 2.175623 0.000000 13 Cl 4.320057 3.544878 0.000000 14 C 3.620880 1.492932 3.241490 0.000000 15 H 4.007448 2.117007 2.861308 1.090888 0.000000 16 H 4.007154 2.116975 2.858341 1.090895 1.745684 17 H 4.256224 2.100087 4.301221 1.093755 1.815623 16 17 16 H 0.000000 17 H 1.815713 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.328378 0.443987 -0.000646 2 6 0 -1.515439 1.539574 -0.000609 3 1 0 0.730858 -0.880697 0.001011 4 1 0 -3.399159 0.370639 -0.001219 5 1 0 -1.753317 2.585893 -0.001121 6 6 0 -1.918508 -2.093919 0.000279 7 1 0 -1.532486 -2.590197 -0.893740 8 1 0 -1.533249 -2.589825 0.894833 9 1 0 -3.009875 -2.129445 -0.000174 10 6 0 -0.201279 -0.272747 0.000696 11 7 0 -1.494387 -0.674590 0.000162 12 7 0 -0.200852 1.074725 0.000313 13 17 0 2.824556 -0.772723 -0.000413 14 6 0 1.026661 1.924465 0.000608 15 1 0 1.631131 1.676347 0.874158 16 1 0 1.632555 1.674809 -0.871524 17 1 0 0.704425 2.969675 -0.000486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3555790 1.0121358 0.7142464 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.0011727090 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.48D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000009 0.000002 -0.002563 Ang= 0.29 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773418693 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003441792 -0.000563252 0.000007318 2 6 0.001771910 -0.001381981 -0.000012872 3 1 0.003011005 0.004009242 0.000001998 4 1 0.000092244 -0.000647769 0.000000110 5 1 0.000510024 0.000103845 -0.000002061 6 6 0.000183918 -0.000540537 -0.000001181 7 1 0.000499842 -0.000081973 -0.000890347 8 1 0.000500330 -0.000081436 0.000890763 9 1 -0.000565102 0.000829023 0.000000096 10 6 -0.005954312 -0.001739439 -0.000011273 11 7 -0.002252451 0.001301247 0.000004703 12 7 -0.001323610 0.001880995 0.000013768 13 17 0.000852302 -0.002185108 0.000000616 14 6 -0.000294868 0.000690224 0.000003938 15 1 0.000658172 -0.000513281 0.000526194 16 1 0.000644118 -0.000516551 -0.000529402 17 1 -0.001775314 -0.000563249 -0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954312 RMS 0.001458512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003246966 RMS 0.000916107 Search for a local minimum. Step number 4 out of a maximum of 89 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= -1.02D-03 DEPred=-9.43D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 1.1909D+00 2.4166D-01 Trust test= 1.08D+00 RLast= 8.06D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.01039 0.01297 0.01634 Eigenvalues --- 0.01641 0.01652 0.01679 0.01736 0.01783 Eigenvalues --- 0.04157 0.07234 0.07361 0.07619 0.07654 Eigenvalues --- 0.12326 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16267 0.17604 0.22760 Eigenvalues --- 0.24011 0.24729 0.25785 0.29522 0.32137 Eigenvalues --- 0.35413 0.35425 0.35741 0.37076 0.37202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37374 0.39510 Eigenvalues --- 0.40771 0.43246 0.46637 0.53816 0.62665 RFO step: Lambda=-3.34222738D-04 EMin= 2.29999999D-03 Quartic linear search produced a step of 0.10914. Iteration 1 RMS(Cart)= 0.00645297 RMS(Int)= 0.00003087 Iteration 2 RMS(Cart)= 0.00005361 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57806 0.00002 0.00264 -0.00153 0.00111 2.57917 R2 2.02822 0.00060 0.00035 0.00162 0.00196 2.03019 R3 2.63666 0.00325 0.00143 0.00896 0.01039 2.64705 R4 2.02771 0.00051 0.00027 0.00121 0.00148 2.02919 R5 2.63495 0.00292 0.00134 0.00814 0.00949 2.64444 R6 2.10302 -0.00297 0.00034 0.00100 0.00134 2.10436 R7 3.96177 -0.00229 -0.00483 -0.05326 -0.05808 3.90369 R8 2.06541 -0.00102 -0.00038 -0.00218 -0.00256 2.06285 R9 2.06541 -0.00102 -0.00038 -0.00218 -0.00256 2.06285 R10 2.06348 -0.00100 -0.00042 -0.00223 -0.00266 2.06082 R11 2.79933 -0.00047 0.00117 -0.00422 -0.00305 2.79628 R12 2.55889 0.00021 0.00115 -0.00044 0.00071 2.55960 R13 2.54635 0.00015 0.00227 0.00061 0.00288 2.54923 R14 2.82123 -0.00088 0.00059 -0.00108 -0.00049 2.82074 R15 2.06148 -0.00092 -0.00053 -0.00225 -0.00278 2.05870 R16 2.06149 -0.00091 -0.00053 -0.00224 -0.00277 2.05872 R17 2.06690 -0.00186 -0.00056 -0.00475 -0.00531 2.06159 A1 2.27756 0.00061 0.00097 0.00639 0.00736 2.28492 A2 1.86256 -0.00068 0.00040 -0.00309 -0.00269 1.85986 A3 2.14307 0.00007 -0.00136 -0.00330 -0.00467 2.13840 A4 2.27968 0.00009 0.00092 0.00261 0.00352 2.28320 A5 1.86928 -0.00039 -0.00003 -0.00123 -0.00126 1.86802 A6 2.13423 0.00030 -0.00088 -0.00138 -0.00227 2.13197 A7 2.51214 0.00193 0.00261 0.01625 0.01887 2.53100 A8 1.91662 -0.00015 -0.00113 -0.00162 -0.00277 1.91385 A9 1.91547 -0.00004 -0.00124 -0.00093 -0.00218 1.91329 A10 1.91120 0.00013 0.00132 0.00181 0.00312 1.91433 A11 1.91546 -0.00004 -0.00124 -0.00093 -0.00218 1.91328 A12 1.91121 0.00013 0.00132 0.00181 0.00312 1.91433 A13 1.89371 -0.00004 0.00105 -0.00011 0.00094 1.89465 A14 2.26237 0.00265 -0.00089 0.01690 0.01601 2.27838 A15 2.14841 -0.00187 -0.00018 -0.01188 -0.01206 2.13635 A16 1.87241 -0.00078 0.00106 -0.00502 -0.00396 1.86845 A17 2.21055 -0.00113 -0.00067 -0.00789 -0.00856 2.20199 A18 1.91017 0.00093 -0.00070 0.00520 0.00450 1.91467 A19 2.16247 0.00020 0.00137 0.00268 0.00406 2.16652 A20 1.91037 0.00092 -0.00073 0.00413 0.00340 1.91377 A21 2.19620 0.00083 -0.00109 -0.00059 -0.00168 2.19452 A22 2.17662 -0.00175 0.00181 -0.00353 -0.00172 2.17489 A23 1.90318 -0.00030 0.00029 -0.00173 -0.00145 1.90173 A24 1.90313 -0.00031 0.00029 -0.00175 -0.00147 1.90166 A25 1.87725 0.00012 -0.00040 -0.00146 -0.00185 1.87539 A26 1.85498 0.00042 -0.00113 0.00076 -0.00038 1.85461 A27 1.96211 0.00002 0.00048 0.00195 0.00243 1.96453 A28 1.96225 0.00002 0.00049 0.00205 0.00254 1.96478 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 3.14159 0.00000 -0.00001 0.00009 0.00007 -3.14152 D3 3.14155 0.00000 0.00000 0.00009 0.00010 -3.14154 D4 -0.00007 0.00000 -0.00002 0.00022 0.00020 0.00013 D5 -3.14146 0.00000 0.00000 -0.00008 -0.00008 -3.14154 D6 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D7 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 D8 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D9 0.00011 0.00000 0.00002 -0.00028 -0.00026 -0.00015 D10 3.14153 0.00000 0.00001 -0.00012 -0.00011 3.14143 D11 -3.14151 0.00000 0.00001 -0.00017 -0.00016 3.14151 D12 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 D13 3.13977 -0.00001 -0.00003 -0.00053 -0.00056 3.13921 D14 -0.00139 0.00000 0.00000 -0.00014 -0.00014 -0.00153 D15 2.09018 0.00001 -0.00012 -0.00015 -0.00027 2.08991 D16 -1.05128 0.00001 -0.00012 -0.00015 -0.00027 -1.05155 D17 -2.09057 -0.00001 0.00011 0.00010 0.00021 -2.09036 D18 1.05116 -0.00001 0.00011 0.00010 0.00021 1.05137 D19 -0.00020 0.00000 0.00000 -0.00002 -0.00003 -0.00023 D20 3.14153 0.00000 0.00000 -0.00002 -0.00003 3.14150 D21 -3.14116 0.00000 0.00003 0.00026 0.00029 -3.14087 D22 0.00032 0.00000 0.00003 0.00026 0.00029 0.00061 D23 0.00005 0.00000 0.00001 -0.00009 -0.00008 -0.00003 D24 3.14153 0.00000 0.00001 -0.00009 -0.00008 3.14145 D25 3.14115 0.00000 -0.00004 -0.00009 -0.00012 3.14103 D26 -0.00028 0.00000 -0.00002 -0.00024 -0.00027 -0.00055 D27 -0.00010 0.00000 -0.00002 0.00023 0.00021 0.00011 D28 -3.14153 0.00000 -0.00001 0.00007 0.00006 -3.14147 D29 2.13182 -0.00009 0.00049 -0.00032 0.00017 2.13199 D30 -2.13284 0.00008 -0.00054 -0.00133 -0.00188 -2.13471 D31 -0.00044 0.00000 -0.00003 -0.00077 -0.00079 -0.00123 D32 -1.00996 -0.00009 0.00047 -0.00014 0.00034 -1.00962 D33 1.00856 0.00008 -0.00056 -0.00115 -0.00171 1.00686 D34 3.14096 0.00000 -0.00004 -0.00058 -0.00062 3.14034 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.036730 0.001800 NO RMS Displacement 0.006462 0.001200 NO Predicted change in Energy=-1.732762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526896 -1.225965 0.000079 2 6 0 1.931038 0.077667 -0.000185 3 1 0 -1.351746 0.478733 0.000003 4 1 0 2.093972 -2.138437 0.000331 5 1 0 2.915079 0.507450 -0.000206 6 6 0 -0.760711 -2.394238 0.000126 7 1 0 -1.389373 -2.382630 0.892463 8 1 0 -1.389455 -2.382925 -0.892156 9 1 0 -0.141170 -3.291704 0.000241 10 6 0 -0.315658 0.070588 -0.000398 11 7 0 0.126230 -1.209787 -0.000110 12 7 0 0.774383 0.865322 -0.000361 13 17 0 -2.492358 2.201026 0.002737 14 6 0 0.735754 2.357492 -0.000469 15 1 0 0.178546 2.697106 -0.872826 16 1 0 0.175970 2.697098 0.870257 17 1 0 1.767663 2.711499 0.000899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364839 0.000000 3 H 3.345530 3.307193 0.000000 4 H 1.074328 2.222086 4.326956 0.000000 5 H 2.220761 1.073802 4.266921 2.770368 0.000000 6 C 2.568658 3.654562 2.933135 2.866120 4.683078 7 H 3.261724 4.227885 2.997548 3.604056 5.260962 8 H 3.261862 4.227978 2.997741 3.604243 5.261070 9 H 2.655132 3.955592 3.960011 2.515131 4.875883 10 C 2.253010 2.246707 1.113580 3.268962 3.260139 11 N 1.400759 2.216950 2.243994 2.175868 3.275146 12 N 2.222556 1.399375 2.160990 3.280836 2.170403 13 Cl 5.281919 4.906638 2.065744 6.313903 5.666443 14 C 3.669751 2.574162 2.808450 4.696610 2.858691 15 H 4.239162 3.270197 2.832808 5.273873 3.611741 16 H 4.239413 3.270986 2.830619 5.274268 3.613167 17 H 3.944818 2.638895 3.836139 4.860901 2.484833 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.091611 1.784619 0.000000 9 H 1.090539 1.783391 1.783386 0.000000 10 C 2.504684 2.822826 2.822765 3.366817 0.000000 11 N 1.479726 2.114072 2.114072 2.099019 1.354484 12 N 3.602949 4.003519 4.003574 4.256654 1.348996 13 Cl 4.910709 4.797717 4.798941 5.974795 3.045784 14 C 4.981802 5.270887 5.270975 5.716854 2.517021 15 H 5.250336 5.601636 5.316551 6.060553 2.811398 16 H 5.249400 5.315489 5.600293 6.059971 2.810389 17 H 5.697475 6.059036 6.059546 6.299373 3.363724 11 12 13 14 15 11 N 0.000000 12 N 2.173977 0.000000 13 Cl 4.300076 3.529265 0.000000 14 C 3.618978 1.492671 3.231903 0.000000 15 H 4.003521 2.114628 2.854195 1.089415 0.000000 16 H 4.002969 2.114587 2.849325 1.089428 1.743085 17 H 4.250975 2.096420 4.290497 1.090944 1.813531 16 17 16 H 0.000000 17 H 1.813691 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.326709 0.448196 -0.000869 2 6 0 -1.512216 1.543362 -0.000664 3 1 0 0.747608 -0.871325 0.001255 4 1 0 -3.398045 0.368069 -0.001608 5 1 0 -1.745428 2.591533 -0.001194 6 6 0 -1.921171 -2.088246 0.000340 7 1 0 -1.540627 -2.589486 -0.891603 8 1 0 -1.541687 -2.588982 0.893016 9 1 0 -3.011327 -2.117154 -0.000294 10 6 0 -0.193013 -0.275262 0.000949 11 7 0 -1.487645 -0.673452 0.000198 12 7 0 -0.193998 1.073734 0.000349 13 17 0 2.811189 -0.776824 -0.000513 14 6 0 1.033871 1.922498 0.000701 15 1 0 1.636317 1.673133 0.873456 16 1 0 1.638678 1.670321 -0.869625 17 1 0 0.711234 2.964640 -0.001258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3570748 1.0178365 0.7171954 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.2942883328 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.51D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 0.000003 0.001099 Ang= 0.13 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773635223 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201847 0.001238711 -0.000012713 2 6 -0.001382653 -0.000588705 0.000012034 3 1 0.001852686 0.002645025 -0.000003539 4 1 -0.000038608 0.000249906 -0.000001299 5 1 0.000020712 -0.000220131 0.000002016 6 6 -0.000421253 -0.000590581 0.000000329 7 1 0.000077064 0.000198981 0.000026848 8 1 0.000077419 0.000199092 -0.000026919 9 1 0.000138562 0.000109327 -0.000000147 10 6 -0.000504445 -0.002167564 0.000016412 11 7 0.000184248 0.000471305 0.000004973 12 7 0.000801221 0.000037767 -0.000015591 13 17 -0.000229216 -0.001114795 0.000004842 14 6 -0.000949201 -0.000902648 0.000000075 15 1 0.000402667 0.000021112 -0.000342628 16 1 0.000381981 0.000012456 0.000335590 17 1 -0.000209337 0.000400740 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645025 RMS 0.000694970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149195 RMS 0.000492796 Search for a local minimum. Step number 5 out of a maximum of 89 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= -2.17D-04 DEPred=-1.73D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.1909D+00 2.0637D-01 Trust test= 1.25D+00 RLast= 6.88D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00766 0.01042 0.01298 0.01634 Eigenvalues --- 0.01641 0.01652 0.01679 0.01736 0.01783 Eigenvalues --- 0.02817 0.07203 0.07340 0.07669 0.07780 Eigenvalues --- 0.11807 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16159 0.17190 0.22662 Eigenvalues --- 0.23401 0.25126 0.26488 0.30039 0.31956 Eigenvalues --- 0.35422 0.35507 0.35811 0.37168 0.37230 Eigenvalues --- 0.37230 0.37230 0.37284 0.37570 0.40138 Eigenvalues --- 0.41129 0.45829 0.46855 0.58692 0.64968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.34064072D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72705 -0.72705 Iteration 1 RMS(Cart)= 0.00650233 RMS(Int)= 0.00005635 Iteration 2 RMS(Cart)= 0.00009955 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57917 -0.00112 0.00081 -0.00259 -0.00178 2.57739 R2 2.03019 -0.00023 0.00143 -0.00155 -0.00012 2.03006 R3 2.64705 -0.00054 0.00755 -0.00441 0.00314 2.65020 R4 2.02919 -0.00007 0.00108 -0.00084 0.00023 2.02942 R5 2.64444 -0.00104 0.00690 -0.00564 0.00126 2.64570 R6 2.10436 -0.00095 0.00097 0.00026 0.00123 2.10559 R7 3.90369 -0.00080 -0.04223 -0.00219 -0.04442 3.85927 R8 2.06285 -0.00002 -0.00186 0.00111 -0.00075 2.06210 R9 2.06285 -0.00002 -0.00186 0.00111 -0.00075 2.06210 R10 2.06082 -0.00001 -0.00193 0.00111 -0.00082 2.06000 R11 2.79628 0.00014 -0.00222 0.00195 -0.00027 2.79601 R12 2.55960 -0.00091 0.00052 -0.00231 -0.00179 2.55781 R13 2.54923 -0.00061 0.00209 -0.00141 0.00069 2.54992 R14 2.82074 -0.00046 -0.00036 -0.00023 -0.00059 2.82015 R15 2.05870 0.00008 -0.00202 0.00132 -0.00070 2.05800 R16 2.05872 0.00008 -0.00202 0.00132 -0.00069 2.05803 R17 2.06159 -0.00007 -0.00386 0.00191 -0.00195 2.05963 A1 2.28492 -0.00022 0.00535 -0.00259 0.00276 2.28768 A2 1.85986 0.00024 -0.00196 0.00287 0.00091 1.86078 A3 2.13840 -0.00002 -0.00339 -0.00028 -0.00368 2.13473 A4 2.28320 -0.00026 0.00256 -0.00138 0.00118 2.28438 A5 1.86802 0.00010 -0.00091 0.00084 -0.00007 1.86795 A6 2.13197 0.00016 -0.00165 0.00054 -0.00111 2.13086 A7 2.53100 0.00315 0.01372 0.01232 0.02603 2.55704 A8 1.91385 0.00019 -0.00201 0.00113 -0.00089 1.91296 A9 1.91329 0.00021 -0.00158 0.00139 -0.00019 1.91310 A10 1.91433 -0.00023 0.00227 -0.00174 0.00052 1.91485 A11 1.91328 0.00021 -0.00158 0.00139 -0.00019 1.91309 A12 1.91433 -0.00023 0.00227 -0.00175 0.00052 1.91484 A13 1.89465 -0.00015 0.00068 -0.00044 0.00024 1.89489 A14 2.27838 0.00038 0.01164 -0.00331 0.00833 2.28671 A15 2.13635 -0.00071 -0.00877 -0.00123 -0.01000 2.12636 A16 1.86845 0.00033 -0.00288 0.00454 0.00166 1.87012 A17 2.20199 0.00036 -0.00622 0.00398 -0.00224 2.19975 A18 1.91467 -0.00045 0.00327 -0.00492 -0.00164 1.91303 A19 2.16652 0.00010 0.00295 0.00093 0.00388 2.17041 A20 1.91377 -0.00022 0.00247 -0.00334 -0.00086 1.91290 A21 2.19452 0.00084 -0.00122 0.00308 0.00186 2.19638 A22 2.17489 -0.00063 -0.00125 0.00026 -0.00099 2.17390 A23 1.90173 -0.00005 -0.00105 0.00088 -0.00017 1.90156 A24 1.90166 -0.00007 -0.00107 0.00080 -0.00026 1.90140 A25 1.87539 0.00053 -0.00135 0.00323 0.00188 1.87727 A26 1.85461 0.00037 -0.00027 0.00325 0.00297 1.85758 A27 1.96453 -0.00040 0.00176 -0.00404 -0.00228 1.96226 A28 1.96478 -0.00038 0.00184 -0.00395 -0.00211 1.96267 D1 0.00000 0.00000 -0.00002 0.00019 0.00017 0.00017 D2 -3.14152 0.00000 0.00005 -0.00034 -0.00028 3.14138 D3 -3.14154 0.00000 0.00007 -0.00017 -0.00010 3.14155 D4 0.00013 -0.00001 0.00014 -0.00070 -0.00056 -0.00043 D5 -3.14154 0.00000 -0.00006 0.00032 0.00027 -3.14127 D6 -0.00007 0.00000 -0.00006 0.00034 0.00028 0.00022 D7 0.00011 0.00000 0.00003 0.00000 0.00002 0.00013 D8 3.14158 0.00000 0.00002 0.00001 0.00004 -3.14157 D9 -0.00015 0.00001 -0.00019 0.00084 0.00065 0.00051 D10 3.14143 0.00001 -0.00008 0.00049 0.00042 -3.14134 D11 3.14151 0.00000 -0.00012 0.00037 0.00025 -3.14143 D12 -0.00010 0.00000 -0.00001 0.00002 0.00001 -0.00009 D13 3.13921 -0.00001 -0.00041 -0.00041 -0.00082 3.13839 D14 -0.00153 -0.00001 -0.00010 -0.00055 -0.00065 -0.00218 D15 2.08991 0.00003 -0.00019 0.00042 0.00022 2.09013 D16 -1.05155 0.00003 -0.00019 0.00040 0.00021 -1.05134 D17 -2.09036 -0.00003 0.00015 -0.00037 -0.00022 -2.09057 D18 1.05137 -0.00003 0.00016 -0.00039 -0.00023 1.05114 D19 -0.00023 0.00000 -0.00002 0.00002 0.00000 -0.00023 D20 3.14150 0.00000 -0.00002 0.00000 -0.00002 3.14149 D21 -3.14087 0.00000 0.00021 0.00006 0.00028 -3.14059 D22 0.00061 0.00000 0.00021 0.00008 0.00029 0.00089 D23 -0.00003 0.00000 -0.00006 0.00018 0.00012 0.00010 D24 3.14145 0.00000 -0.00006 0.00019 0.00013 3.14158 D25 3.14103 -0.00001 -0.00009 -0.00052 -0.00060 3.14042 D26 -0.00055 0.00000 -0.00019 -0.00018 -0.00037 -0.00092 D27 0.00011 -0.00001 0.00015 -0.00062 -0.00047 -0.00037 D28 -3.14147 0.00000 0.00004 -0.00028 -0.00024 3.14147 D29 2.13199 -0.00019 0.00012 -0.00307 -0.00295 2.12903 D30 -2.13471 0.00018 -0.00136 0.00171 0.00034 -2.13437 D31 -0.00123 0.00000 -0.00058 -0.00065 -0.00123 -0.00246 D32 -1.00962 -0.00019 0.00024 -0.00347 -0.00322 -1.01285 D33 1.00686 0.00018 -0.00124 0.00131 0.00007 1.00693 D34 3.14034 -0.00001 -0.00045 -0.00105 -0.00150 3.13884 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.043715 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-6.722977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525958 -1.225324 -0.000055 2 6 0 1.932224 0.076659 0.000086 3 1 0 -1.346818 0.492453 0.000392 4 1 0 2.088790 -2.140344 0.000072 5 1 0 2.916663 0.505836 0.000221 6 6 0 -0.761660 -2.393320 0.000082 7 1 0 -1.390449 -2.382966 0.891861 8 1 0 -1.390653 -2.383142 -0.891554 9 1 0 -0.141410 -3.289766 0.000093 10 6 0 -0.314639 0.072789 -0.000332 11 7 0 0.123644 -1.207821 -0.000142 12 7 0 0.776419 0.866743 -0.000490 13 17 0 -2.500077 2.177893 0.004256 14 6 0 0.737674 2.358599 -0.000870 15 1 0 0.183374 2.697785 -0.874782 16 1 0 0.178111 2.697931 0.869645 17 1 0 1.767908 2.714290 0.001942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363896 0.000000 3 H 3.347178 3.305299 0.000000 4 H 1.074263 2.222524 4.328397 0.000000 5 H 2.220580 1.073924 4.263502 2.772659 0.000000 6 C 2.568543 3.654834 2.944503 2.861654 4.683499 7 H 3.262067 4.229087 3.010756 3.599897 5.262263 8 H 3.262198 4.229321 3.011069 3.600066 5.262550 9 H 2.653683 3.953830 3.969658 2.508977 4.874259 10 C 2.252309 2.246867 1.114231 3.267174 3.260191 11 N 1.402423 2.218299 2.247931 2.175177 3.276824 12 N 2.222286 1.400042 2.155975 3.280989 2.170461 13 Cl 5.271705 4.905150 2.042237 6.301182 5.668938 14 C 3.669591 2.575694 2.797786 4.697446 2.860196 15 H 4.237743 3.270194 2.823279 5.272899 3.611252 16 H 4.238514 3.271714 2.818713 5.274064 3.613979 17 H 3.947038 2.642745 3.825975 4.865228 2.489360 6 7 8 9 10 6 C 0.000000 7 H 1.091216 0.000000 8 H 1.091215 1.783415 0.000000 9 H 1.090103 1.782592 1.782585 0.000000 10 C 2.506297 2.825616 2.825541 3.367014 0.000000 11 N 1.479585 2.114028 2.114023 2.098749 1.353534 12 N 3.604677 4.006521 4.006488 4.256638 1.349359 13 Cl 4.890614 4.777086 4.778738 5.954714 3.034407 14 C 4.982844 5.273359 5.273253 5.716363 2.516404 15 H 5.251460 5.604638 5.319179 6.059839 2.811278 16 H 5.249776 5.317555 5.601799 6.058938 2.809098 17 H 5.699685 6.062111 6.062893 6.300332 3.363709 11 12 13 14 15 11 N 0.000000 12 N 2.174840 0.000000 13 Cl 4.283339 3.529102 0.000000 14 C 3.618893 1.492359 3.242794 0.000000 15 H 4.002789 2.113955 2.871220 1.089044 0.000000 16 H 4.001799 2.113849 2.862172 1.089061 1.744435 17 H 4.252831 2.096781 4.301561 1.089911 1.810985 16 17 16 H 0.000000 17 H 1.811251 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.325368 0.438529 -0.001134 2 6 0 -1.519794 1.539102 -0.001344 3 1 0 0.763542 -0.850745 0.001561 4 1 0 -3.395750 0.347296 -0.002018 5 1 0 -1.759771 2.585870 -0.002309 6 6 0 -1.904976 -2.095377 0.000614 7 1 0 -1.522239 -2.595441 -0.890566 8 1 0 -1.523614 -2.594608 0.892848 9 1 0 -2.994547 -2.129395 -0.000204 10 6 0 -0.187443 -0.270109 0.001203 11 7 0 -1.477802 -0.678799 0.000287 12 7 0 -0.197441 1.079213 0.000520 13 17 0 2.804424 -0.776418 -0.000800 14 6 0 1.025327 1.934767 0.001300 15 1 0 1.626893 1.691144 0.875819 16 1 0 1.631463 1.685921 -0.868602 17 1 0 0.699036 2.974684 -0.002403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3453406 1.0234214 0.7188658 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.4477979112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 0.000008 -0.001571 Ang= 0.18 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773730531 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001024805 0.000222906 0.000040551 2 6 -0.001250565 0.000344532 -0.000072189 3 1 0.000860170 0.001637786 -0.000010892 4 1 0.000243152 0.000358871 0.000005649 5 1 0.000015105 -0.000381137 -0.000004247 6 6 -0.000632555 -0.000254674 -0.000001788 7 1 -0.000038566 0.000263631 0.000283793 8 1 -0.000039619 0.000262783 -0.000283496 9 1 0.000370504 -0.000081808 0.000000534 10 6 -0.000206603 -0.001204811 -0.000021255 11 7 0.001672050 0.000616828 -0.000002810 12 7 0.001268843 -0.001000722 0.000053691 13 17 -0.000694421 -0.000237271 0.000011465 14 6 -0.001304467 -0.001222901 0.000015981 15 1 0.000147326 0.000124025 -0.000453046 16 1 0.000106640 0.000118420 0.000438077 17 1 0.000507810 0.000433544 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672050 RMS 0.000616495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728806 RMS 0.000454810 Search for a local minimum. Step number 6 out of a maximum of 89 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= -9.53D-05 DEPred=-6.72D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 1.1909D+00 1.6302D-01 Trust test= 1.42D+00 RLast= 5.43D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00763 0.01041 0.01297 0.01631 Eigenvalues --- 0.01641 0.01652 0.01677 0.01735 0.01783 Eigenvalues --- 0.02228 0.07196 0.07335 0.07659 0.07665 Eigenvalues --- 0.10398 0.15579 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16086 0.16144 0.16621 0.21597 Eigenvalues --- 0.22894 0.25128 0.27128 0.30973 0.31909 Eigenvalues --- 0.35427 0.35504 0.35855 0.37186 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.38550 0.39919 Eigenvalues --- 0.40907 0.46650 0.47119 0.61477 0.65135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.03305125D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72641 -0.58636 -0.14005 Iteration 1 RMS(Cart)= 0.00793231 RMS(Int)= 0.00009468 Iteration 2 RMS(Cart)= 0.00013036 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57739 -0.00069 -0.00114 0.00019 -0.00094 2.57645 R2 2.03006 -0.00018 0.00018 -0.00026 -0.00008 2.02998 R3 2.65020 -0.00103 0.00374 -0.00180 0.00194 2.65213 R4 2.02942 -0.00014 0.00037 -0.00028 0.00010 2.02952 R5 2.64570 -0.00116 0.00225 -0.00207 0.00018 2.64587 R6 2.10559 0.00037 0.00108 0.00095 0.00203 2.10762 R7 3.85927 0.00020 -0.04040 0.00601 -0.03439 3.82487 R8 2.06210 0.00026 -0.00090 0.00066 -0.00024 2.06186 R9 2.06210 0.00026 -0.00090 0.00066 -0.00024 2.06185 R10 2.06000 0.00028 -0.00097 0.00071 -0.00026 2.05973 R11 2.79601 0.00005 -0.00062 0.00091 0.00029 2.79630 R12 2.55781 -0.00060 -0.00120 -0.00048 -0.00168 2.55613 R13 2.54992 -0.00076 0.00090 -0.00103 -0.00013 2.54979 R14 2.82015 -0.00053 -0.00050 -0.00138 -0.00187 2.81828 R15 2.05800 0.00033 -0.00090 0.00083 -0.00006 2.05793 R16 2.05803 0.00033 -0.00089 0.00085 -0.00004 2.05799 R17 2.05963 0.00062 -0.00216 0.00183 -0.00033 2.05930 A1 2.28768 -0.00035 0.00304 -0.00245 0.00059 2.28827 A2 1.86078 -0.00009 0.00029 -0.00044 -0.00016 1.86062 A3 2.13473 0.00045 -0.00332 0.00289 -0.00043 2.13430 A4 2.28438 -0.00036 0.00135 -0.00204 -0.00069 2.28368 A5 1.86795 0.00000 -0.00023 -0.00034 -0.00057 1.86739 A6 2.13086 0.00036 -0.00112 0.00238 0.00126 2.13212 A7 2.55704 0.00273 0.02155 0.01021 0.03176 2.58880 A8 1.91296 0.00029 -0.00103 0.00111 0.00007 1.91304 A9 1.91310 0.00029 -0.00044 0.00133 0.00088 1.91398 A10 1.91485 -0.00031 0.00082 -0.00142 -0.00061 1.91424 A11 1.91309 0.00029 -0.00044 0.00134 0.00089 1.91398 A12 1.91484 -0.00031 0.00081 -0.00140 -0.00059 1.91426 A13 1.89489 -0.00024 0.00031 -0.00097 -0.00066 1.89423 A14 2.28671 0.00022 0.00829 0.00131 0.00961 2.29632 A15 2.12636 0.00008 -0.00895 -0.00019 -0.00914 2.11722 A16 1.87012 -0.00030 0.00065 -0.00112 -0.00047 1.86965 A17 2.19975 0.00050 -0.00283 0.00208 -0.00075 2.19900 A18 1.91303 0.00017 -0.00056 0.00084 0.00028 1.91331 A19 2.17041 -0.00067 0.00339 -0.00292 0.00047 2.17088 A20 1.91290 0.00022 -0.00015 0.00106 0.00091 1.91381 A21 2.19638 0.00072 0.00111 0.00306 0.00418 2.20056 A22 2.17390 -0.00094 -0.00096 -0.00413 -0.00509 2.16881 A23 1.90156 0.00001 -0.00033 0.00047 0.00014 1.90170 A24 1.90140 0.00001 -0.00040 0.00050 0.00010 1.90150 A25 1.87727 0.00026 0.00110 0.00069 0.00180 1.87907 A26 1.85758 0.00023 0.00211 0.00212 0.00423 1.86181 A27 1.96226 -0.00026 -0.00131 -0.00196 -0.00328 1.95898 A28 1.96267 -0.00024 -0.00118 -0.00173 -0.00290 1.95977 D1 0.00017 -0.00001 0.00012 -0.00044 -0.00031 -0.00014 D2 3.14138 0.00001 -0.00020 0.00099 0.00080 -3.14101 D3 3.14155 0.00000 -0.00006 0.00046 0.00041 -3.14123 D4 -0.00043 0.00002 -0.00038 0.00189 0.00151 0.00109 D5 -3.14127 -0.00001 0.00018 -0.00064 -0.00045 3.14146 D6 0.00022 -0.00001 0.00019 -0.00115 -0.00095 -0.00074 D7 0.00013 0.00000 0.00002 0.00016 0.00019 0.00032 D8 -3.14157 0.00000 0.00003 -0.00034 -0.00031 3.14131 D9 0.00051 -0.00002 0.00044 -0.00204 -0.00160 -0.00109 D10 -3.14134 -0.00001 0.00029 -0.00113 -0.00083 3.14101 D11 -3.14143 -0.00001 0.00016 -0.00077 -0.00061 3.14114 D12 -0.00009 0.00000 0.00001 0.00015 0.00016 0.00006 D13 3.13839 -0.00002 -0.00067 -0.00140 -0.00207 3.13632 D14 -0.00218 -0.00001 -0.00049 -0.00039 -0.00088 -0.00306 D15 2.09013 0.00002 0.00013 -0.00007 0.00005 2.09019 D16 -1.05134 0.00002 0.00011 0.00051 0.00062 -1.05072 D17 -2.09057 -0.00002 -0.00013 -0.00048 -0.00061 -2.09118 D18 1.05114 -0.00002 -0.00014 0.00010 -0.00004 1.05110 D19 -0.00023 0.00000 0.00000 -0.00026 -0.00027 -0.00049 D20 3.14149 0.00000 -0.00002 0.00032 0.00030 -3.14139 D21 -3.14059 0.00001 0.00024 0.00078 0.00103 -3.13956 D22 0.00089 0.00001 0.00025 0.00029 0.00054 0.00144 D23 0.00010 0.00000 0.00008 -0.00011 -0.00003 0.00006 D24 3.14158 -0.00001 0.00009 -0.00061 -0.00052 3.14106 D25 3.14042 0.00000 -0.00045 0.00052 0.00008 3.14050 D26 -0.00092 0.00000 -0.00031 -0.00038 -0.00068 -0.00160 D27 -0.00037 0.00001 -0.00032 0.00132 0.00100 0.00063 D28 3.14147 0.00001 -0.00017 0.00042 0.00025 -3.14146 D29 2.12903 -0.00016 -0.00212 -0.00400 -0.00612 2.12291 D30 -2.13437 0.00012 -0.00001 -0.00094 -0.00095 -2.13533 D31 -0.00246 -0.00001 -0.00100 -0.00232 -0.00332 -0.00578 D32 -1.01285 -0.00015 -0.00229 -0.00295 -0.00525 -1.01809 D33 1.00693 0.00013 -0.00019 0.00010 -0.00008 1.00685 D34 3.13884 0.00000 -0.00118 -0.00127 -0.00245 3.13639 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.045102 0.001800 NO RMS Displacement 0.007893 0.001200 NO Predicted change in Energy=-5.122640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526938 -1.225960 0.000140 2 6 0 1.935675 0.074726 -0.000905 3 1 0 -1.340212 0.507114 0.000316 4 1 0 2.087367 -2.142404 0.000810 5 1 0 2.921319 0.501258 -0.001201 6 6 0 -0.763436 -2.389763 0.000144 7 1 0 -1.392194 -2.377420 0.891764 8 1 0 -1.392190 -2.378328 -0.891488 9 1 0 -0.143945 -3.286565 0.000602 10 6 0 -0.311936 0.075194 -0.000871 11 7 0 0.123640 -1.205400 -0.000443 12 7 0 0.780936 0.866534 -0.000652 13 17 0 -2.516804 2.154026 0.006297 14 6 0 0.738148 2.357288 -0.000825 15 1 0 0.187762 2.695349 -0.877600 16 1 0 0.177410 2.695064 0.869514 17 1 0 1.766582 2.717582 0.004823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363396 0.000000 3 H 3.350238 3.304299 0.000000 4 H 1.074221 2.222314 4.332233 0.000000 5 H 2.219815 1.073975 4.261535 2.772080 0.000000 6 C 2.569096 3.654984 2.953738 2.861515 4.683527 7 H 3.262237 4.229018 3.019589 3.599497 5.262182 8 H 3.262555 4.229101 3.020562 3.599885 5.262222 9 H 2.652913 3.952607 3.977820 2.507561 4.872725 10 C 2.252657 2.247611 1.115305 3.267171 3.261207 11 N 1.403449 2.218602 2.252902 2.175822 3.277146 12 N 2.221497 1.400136 2.151384 3.280316 2.171327 13 Cl 5.270313 4.914073 2.024037 6.297439 5.683738 14 C 3.669040 2.577626 2.782574 4.697619 2.865499 15 H 4.235621 3.269780 2.809593 5.271050 3.613094 16 H 4.236916 3.273422 2.801036 5.272919 3.619387 17 H 3.950819 2.648266 3.812920 4.870563 2.499109 6 7 8 9 10 6 C 0.000000 7 H 1.091088 0.000000 8 H 1.091087 1.783252 0.000000 9 H 1.089964 1.782930 1.782928 0.000000 10 C 2.505967 2.824725 2.824875 3.365955 0.000000 11 N 1.479736 2.113626 2.113637 2.098297 1.352646 12 N 3.603964 4.005263 4.005645 4.254837 1.349292 13 Cl 4.870355 4.752136 4.755314 5.935530 3.030352 14 C 4.978880 5.268067 5.268555 5.712369 2.512096 15 H 5.247245 5.599991 5.314004 6.055127 2.807768 16 H 5.243707 5.309825 5.595005 6.052946 2.803702 17 H 5.699648 6.059998 6.062138 6.300787 3.361917 11 12 13 14 15 11 N 0.000000 12 N 2.173695 0.000000 13 Cl 4.272907 3.540166 0.000000 14 C 3.615296 1.491368 3.261300 0.000000 15 H 3.998670 2.113164 2.896374 1.089011 0.000000 16 H 3.996666 2.113044 2.880392 1.089040 1.747144 17 H 4.253126 2.097119 4.320300 1.089734 1.808822 16 17 16 H 0.000000 17 H 1.809327 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.328861 0.418975 -0.002090 2 6 0 -1.537892 1.529478 -0.001137 3 1 0 0.782766 -0.822739 0.002554 4 1 0 -3.397867 0.313269 -0.003923 5 1 0 -1.792135 2.572926 -0.002105 6 6 0 -1.875787 -2.109853 0.000778 7 1 0 -1.485671 -2.604759 -0.889925 8 1 0 -1.488502 -2.603656 0.893324 9 1 0 -2.964747 -2.156602 -0.000922 10 6 0 -0.181932 -0.263039 0.002086 11 7 0 -1.466101 -0.687961 0.000535 12 7 0 -0.209859 1.085963 0.000587 13 17 0 2.806058 -0.767957 -0.001090 14 6 0 1.005043 1.950943 0.001394 15 1 0 1.605613 1.716633 0.879095 16 1 0 1.613690 1.706590 -0.868001 17 1 0 0.672165 2.988567 -0.005605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3329937 1.0264951 0.7192212 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.4342749627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000039 0.000016 -0.003789 Ang= 0.43 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773794125 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633160 -0.000067411 -0.000113835 2 6 -0.001096816 0.000768297 0.000123644 3 1 -0.000139366 0.000629623 -0.000018849 4 1 0.000260138 0.000341930 -0.000014525 5 1 -0.000035534 -0.000307975 0.000013645 6 6 -0.000537922 -0.000017651 0.000006138 7 1 -0.000092642 0.000189544 0.000329106 8 1 -0.000088643 0.000191350 -0.000330405 9 1 0.000324907 -0.000206747 -0.000001761 10 6 0.000734133 -0.000646499 0.000059795 11 7 0.001967413 0.000059559 0.000063637 12 7 0.001450629 -0.001086786 -0.000107235 13 17 -0.000761593 0.000289885 0.000024476 14 6 -0.000829616 -0.000856722 -0.000015425 15 1 -0.000073788 0.000194302 -0.000323706 16 1 -0.000138041 0.000160515 0.000295432 17 1 0.000689902 0.000364786 0.000009869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967413 RMS 0.000578150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725029 RMS 0.000395403 Search for a local minimum. Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.36D-05 DEPred=-5.12D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.1909D+00 1.5222D-01 Trust test= 1.24D+00 RLast= 5.07D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00751 0.01042 0.01297 0.01605 Eigenvalues --- 0.01641 0.01652 0.01658 0.01737 0.01775 Eigenvalues --- 0.02322 0.07178 0.07341 0.07345 0.07661 Eigenvalues --- 0.09717 0.13754 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16064 0.16187 0.16355 0.20072 Eigenvalues --- 0.22836 0.24489 0.27064 0.31078 0.32104 Eigenvalues --- 0.35428 0.35503 0.35733 0.37189 0.37230 Eigenvalues --- 0.37230 0.37231 0.37319 0.38666 0.39867 Eigenvalues --- 0.41014 0.47062 0.47540 0.55958 0.68404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.25281996D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28317 0.16317 -0.73670 0.29037 Iteration 1 RMS(Cart)= 0.00707455 RMS(Int)= 0.00005378 Iteration 2 RMS(Cart)= 0.00005572 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57645 -0.00018 -0.00139 0.00145 0.00007 2.57651 R2 2.02998 -0.00016 -0.00065 0.00037 -0.00027 2.02971 R3 2.65213 -0.00139 -0.00106 -0.00081 -0.00187 2.65026 R4 2.02952 -0.00015 -0.00030 0.00010 -0.00020 2.02932 R5 2.64587 -0.00128 -0.00214 -0.00036 -0.00251 2.64337 R6 2.10762 0.00119 0.00074 0.00085 0.00158 2.10920 R7 3.82487 0.00068 -0.01270 0.00781 -0.00489 3.81999 R8 2.06186 0.00032 0.00034 0.00007 0.00041 2.06227 R9 2.06185 0.00032 0.00034 0.00006 0.00041 2.06226 R10 2.05973 0.00035 0.00033 0.00017 0.00050 2.06023 R11 2.79630 0.00011 0.00085 0.00036 0.00120 2.79750 R12 2.55613 -0.00023 -0.00148 0.00068 -0.00080 2.55533 R13 2.54979 -0.00035 -0.00057 -0.00002 -0.00058 2.54921 R14 2.81828 -0.00013 -0.00065 -0.00088 -0.00153 2.81674 R15 2.05793 0.00036 0.00048 0.00019 0.00067 2.05860 R16 2.05799 0.00036 0.00048 0.00019 0.00068 2.05867 R17 2.05930 0.00077 0.00058 0.00089 0.00147 2.06077 A1 2.28827 -0.00042 -0.00074 -0.00201 -0.00275 2.28552 A2 1.86062 0.00003 0.00115 -0.00111 0.00003 1.86065 A3 2.13430 0.00039 -0.00041 0.00312 0.00272 2.13701 A4 2.28368 -0.00030 -0.00069 -0.00176 -0.00245 2.28123 A5 1.86739 0.00005 0.00017 -0.00050 -0.00034 1.86705 A6 2.13212 0.00025 0.00052 0.00227 0.00279 2.13490 A7 2.58880 0.00173 0.01514 0.00531 0.02044 2.60924 A8 1.91304 0.00023 0.00043 0.00071 0.00114 1.91417 A9 1.91398 0.00019 0.00080 0.00072 0.00152 1.91551 A10 1.91424 -0.00024 -0.00085 -0.00084 -0.00168 1.91256 A11 1.91398 0.00019 0.00080 0.00070 0.00149 1.91548 A12 1.91426 -0.00025 -0.00084 -0.00090 -0.00174 1.91251 A13 1.89423 -0.00012 -0.00035 -0.00040 -0.00075 1.89348 A14 2.29632 -0.00024 0.00179 0.00210 0.00389 2.30021 A15 2.11722 0.00043 -0.00355 0.00023 -0.00332 2.11389 A16 1.86965 -0.00019 0.00176 -0.00233 -0.00057 1.86908 A17 2.19900 0.00061 0.00127 0.00119 0.00246 2.20146 A18 1.91331 0.00007 -0.00196 0.00217 0.00021 1.91351 A19 2.17088 -0.00068 0.00069 -0.00335 -0.00266 2.16821 A20 1.91381 0.00004 -0.00112 0.00178 0.00067 1.91448 A21 2.20056 0.00048 0.00250 0.00254 0.00504 2.20559 A22 2.16881 -0.00052 -0.00138 -0.00432 -0.00570 2.16311 A23 1.90170 0.00010 0.00038 0.00029 0.00067 1.90237 A24 1.90150 0.00005 0.00034 -0.00002 0.00031 1.90182 A25 1.87907 0.00012 0.00189 0.00000 0.00188 1.88095 A26 1.86181 -0.00001 0.00263 0.00002 0.00265 1.86446 A27 1.95898 -0.00014 -0.00265 -0.00029 -0.00294 1.95604 A28 1.95977 -0.00010 -0.00250 0.00002 -0.00248 1.95729 D1 -0.00014 0.00002 0.00000 0.00098 0.00097 0.00083 D2 -3.14101 -0.00003 0.00008 -0.00171 -0.00164 3.14054 D3 -3.14123 -0.00002 0.00004 -0.00107 -0.00103 3.14093 D4 0.00109 -0.00006 0.00012 -0.00376 -0.00364 -0.00256 D5 3.14146 0.00003 0.00001 0.00173 0.00174 -3.13999 D6 -0.00074 0.00004 -0.00012 0.00263 0.00251 0.00178 D7 0.00032 0.00000 0.00005 -0.00010 -0.00005 0.00027 D8 3.14131 0.00001 -0.00008 0.00081 0.00072 -3.14116 D9 -0.00109 0.00006 -0.00009 0.00371 0.00362 0.00253 D10 3.14101 0.00004 -0.00002 0.00233 0.00231 -3.13986 D11 3.14114 0.00002 -0.00001 0.00130 0.00128 -3.14076 D12 0.00006 0.00000 0.00005 -0.00007 -0.00003 0.00004 D13 3.13632 -0.00002 -0.00079 -0.00174 -0.00253 3.13380 D14 -0.00306 -0.00002 -0.00050 -0.00151 -0.00201 -0.00507 D15 2.09019 0.00002 0.00019 0.00069 0.00088 2.09106 D16 -1.05072 0.00001 0.00035 -0.00035 -0.00001 -1.05072 D17 -2.09118 -0.00001 -0.00033 0.00047 0.00014 -2.09104 D18 1.05110 -0.00002 -0.00018 -0.00057 -0.00074 1.05036 D19 -0.00049 0.00000 -0.00007 0.00054 0.00048 -0.00002 D20 -3.14139 -0.00001 0.00009 -0.00050 -0.00041 3.14138 D21 -3.13956 0.00000 0.00033 -0.00014 0.00019 -3.13937 D22 0.00144 0.00001 0.00020 0.00076 0.00095 0.00239 D23 0.00006 0.00000 0.00007 -0.00034 -0.00028 -0.00022 D24 3.14106 0.00001 -0.00006 0.00055 0.00048 3.14154 D25 3.14050 -0.00004 -0.00021 -0.00223 -0.00245 3.13805 D26 -0.00160 -0.00002 -0.00028 -0.00089 -0.00117 -0.00277 D27 0.00063 -0.00004 0.00001 -0.00206 -0.00205 -0.00141 D28 -3.14146 -0.00002 -0.00005 -0.00071 -0.00077 3.14095 D29 2.12291 -0.00005 -0.00310 -0.00282 -0.00592 2.11699 D30 -2.13533 0.00002 0.00043 -0.00264 -0.00221 -2.13754 D31 -0.00578 -0.00001 -0.00126 -0.00264 -0.00390 -0.00968 D32 -1.01809 -0.00007 -0.00302 -0.00439 -0.00741 -1.02551 D33 1.00685 0.00000 0.00051 -0.00421 -0.00371 1.00315 D34 3.13639 -0.00003 -0.00118 -0.00421 -0.00539 3.13101 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.033825 0.001800 NO RMS Displacement 0.007068 0.001200 NO Predicted change in Energy=-2.560535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528608 -1.227083 -0.001066 2 6 0 1.939181 0.073061 0.000622 3 1 0 -1.334456 0.513541 0.001615 4 1 0 2.090189 -2.142652 -0.001434 5 1 0 2.926365 0.495747 0.001318 6 6 0 -0.765667 -2.386068 0.000243 7 1 0 -1.393532 -2.369845 0.892694 8 1 0 -1.394361 -2.370105 -0.891624 9 1 0 -0.148793 -3.284994 0.000070 10 6 0 -0.307612 0.076095 -0.000597 11 7 0 0.126329 -1.204608 -0.000384 12 7 0 0.786385 0.865352 -0.001118 13 17 0 -2.534704 2.140066 0.011032 14 6 0 0.737713 2.355113 -0.002286 15 1 0 0.192253 2.691413 -0.883248 16 1 0 0.172451 2.691579 0.866080 17 1 0 1.764710 2.721682 0.008511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363432 0.000000 3 H 3.350659 3.303139 0.000000 4 H 1.074077 2.220853 4.334001 0.000000 5 H 2.218529 1.073870 4.260859 2.767732 0.000000 6 C 2.570398 3.655615 2.954871 2.866212 4.683584 7 H 3.262455 4.227358 3.018514 3.603803 5.260008 8 H 3.262413 4.228198 3.019417 3.603646 5.261095 9 H 2.654934 3.954259 3.979280 2.513561 4.873459 10 C 2.251661 2.246795 1.116142 3.266847 3.261092 11 N 1.402459 2.217853 2.255201 2.176390 3.275883 12 N 2.220175 1.398809 2.149824 3.278413 2.171666 13 Cl 5.277152 4.928312 2.021451 6.303289 5.703258 14 C 3.668466 2.579011 2.772235 4.696709 2.871838 15 H 4.233048 3.269366 2.803024 5.267631 3.616459 16 H 4.236392 3.275209 2.786022 5.272579 3.626781 17 H 3.955828 2.654373 3.805360 4.875221 2.510833 6 7 8 9 10 6 C 0.000000 7 H 1.091305 0.000000 8 H 1.091301 1.784318 0.000000 9 H 1.090229 1.784279 1.784258 0.000000 10 C 2.504409 2.821314 2.821143 3.364839 0.000000 11 N 1.480374 2.113136 2.113100 2.098499 1.352222 12 N 3.602860 4.002179 4.002103 4.254401 1.348983 13 Cl 4.859578 4.734859 4.738862 5.926547 3.036453 14 C 4.973827 5.260077 5.259690 5.709352 2.507315 15 H 5.242040 5.593300 5.304373 6.050950 2.805142 16 H 5.235671 5.298210 5.582569 6.047528 2.796846 17 H 5.700175 6.056395 6.059395 6.304103 3.360615 11 12 13 14 15 11 N 0.000000 12 N 2.172650 0.000000 13 Cl 4.274116 3.557340 0.000000 14 C 3.611842 1.490556 3.279502 0.000000 15 H 3.995343 2.113207 2.922330 1.089366 0.000000 16 H 3.991636 2.112831 2.892051 1.089399 1.749439 17 H 4.254424 2.098375 4.338576 1.090511 1.807975 16 17 16 H 0.000000 17 H 1.808762 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.334247 0.399425 -0.002126 2 6 0 -1.556528 1.519289 -0.003967 3 1 0 0.793720 -0.801704 0.003422 4 1 0 -3.402096 0.283949 -0.003753 5 1 0 -1.825694 2.558875 -0.006822 6 6 0 -1.848453 -2.124647 0.001467 7 1 0 -1.449883 -2.612921 -0.889418 8 1 0 -1.453214 -2.610970 0.894896 9 1 0 -2.936942 -2.186195 -0.000480 10 6 0 -0.180300 -0.256672 0.002807 11 7 0 -1.459021 -0.696414 0.000673 12 7 0 -0.224723 1.091578 0.001147 13 17 0 2.814667 -0.756874 -0.001951 14 6 0 0.983840 1.964004 0.003423 15 1 0 1.581680 1.739400 0.885952 16 1 0 1.597480 1.721122 -0.863320 17 1 0 0.645947 3.000764 -0.009669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3241579 1.0257368 0.7180211 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.2474234086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000067 0.000027 -0.003979 Ang= 0.46 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773830137 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995691 -0.000112923 0.000278468 2 6 -0.000358575 0.000475411 -0.000364063 3 1 -0.000544456 0.000217524 -0.000037932 4 1 0.000101734 0.000115034 0.000032194 5 1 -0.000034303 -0.000071957 -0.000029052 6 6 -0.000140224 0.000132086 -0.000024489 7 1 -0.000046432 0.000024668 0.000123572 8 1 -0.000057331 0.000014574 -0.000121159 9 1 0.000073302 -0.000131228 0.000003683 10 6 0.000699127 -0.000321567 -0.000050336 11 7 0.000912733 -0.000289667 -0.000108116 12 7 0.000756709 -0.000428056 0.000245574 13 17 -0.000311573 0.000155631 0.000042904 14 6 0.000023171 -0.000014631 0.000067034 15 1 -0.000111923 0.000090009 -0.000053580 16 1 -0.000248691 0.000078044 -0.000003877 17 1 0.000282423 0.000067048 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995691 RMS 0.000303121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933749 RMS 0.000198451 Search for a local minimum. Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.60D-05 DEPred=-2.56D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.1909D+00 8.7668D-02 Trust test= 1.41D+00 RLast= 2.92D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00685 0.01042 0.01299 0.01541 Eigenvalues --- 0.01641 0.01652 0.01694 0.01732 0.01806 Eigenvalues --- 0.02591 0.07179 0.07347 0.07401 0.07724 Eigenvalues --- 0.08612 0.12768 0.16000 0.16002 0.16006 Eigenvalues --- 0.16011 0.16031 0.16195 0.16428 0.19166 Eigenvalues --- 0.22835 0.24175 0.27220 0.31177 0.32231 Eigenvalues --- 0.35425 0.35522 0.35906 0.37187 0.37230 Eigenvalues --- 0.37231 0.37231 0.37310 0.38052 0.40161 Eigenvalues --- 0.41283 0.46627 0.47210 0.52652 0.68017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.16249253D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84569 0.93568 -1.05507 -0.01035 0.28405 Iteration 1 RMS(Cart)= 0.00329926 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57651 0.00019 -0.00058 0.00101 0.00043 2.57694 R2 2.02971 -0.00004 -0.00054 0.00042 -0.00012 2.02959 R3 2.65026 -0.00076 -0.00201 0.00020 -0.00180 2.64846 R4 2.02932 -0.00006 -0.00038 0.00023 -0.00015 2.02917 R5 2.64337 -0.00058 -0.00252 0.00094 -0.00157 2.64179 R6 2.10920 0.00093 0.00062 0.00087 0.00149 2.11070 R7 3.81999 0.00031 0.00254 0.00163 0.00417 3.82416 R8 2.06227 0.00013 0.00068 -0.00037 0.00031 2.06258 R9 2.06226 0.00013 0.00068 -0.00037 0.00031 2.06257 R10 2.06023 0.00015 0.00070 -0.00031 0.00039 2.06062 R11 2.79750 0.00007 0.00098 -0.00051 0.00047 2.79797 R12 2.55533 0.00008 -0.00090 0.00092 0.00002 2.55535 R13 2.54921 0.00017 -0.00101 0.00098 -0.00003 2.54917 R14 2.81674 0.00022 -0.00092 0.00102 0.00010 2.81684 R15 2.05860 0.00013 0.00083 -0.00042 0.00041 2.05901 R16 2.05867 0.00015 0.00084 -0.00040 0.00044 2.05911 R17 2.06077 0.00029 0.00156 -0.00068 0.00087 2.06164 A1 2.28552 -0.00021 -0.00196 0.00029 -0.00167 2.28385 A2 1.86065 0.00012 0.00039 -0.00008 0.00031 1.86096 A3 2.13701 0.00009 0.00158 -0.00021 0.00136 2.13838 A4 2.28123 -0.00007 -0.00149 0.00056 -0.00092 2.28031 A5 1.86705 0.00004 -0.00002 -0.00005 -0.00007 1.86698 A6 2.13490 0.00003 0.00150 -0.00051 0.00100 2.13590 A7 2.60924 0.00060 0.00918 -0.00382 0.00536 2.61460 A8 1.91417 0.00004 0.00091 -0.00044 0.00046 1.91464 A9 1.91551 0.00000 0.00113 -0.00075 0.00037 1.91588 A10 1.91256 -0.00005 -0.00125 0.00058 -0.00067 1.91189 A11 1.91548 0.00000 0.00114 -0.00076 0.00038 1.91586 A12 1.91251 -0.00003 -0.00122 0.00062 -0.00060 1.91191 A13 1.89348 0.00003 -0.00073 0.00077 0.00004 1.89352 A14 2.30021 -0.00030 0.00008 0.00004 0.00012 2.30033 A15 2.11389 0.00029 -0.00047 0.00031 -0.00016 2.11373 A16 1.86908 0.00001 0.00039 -0.00035 0.00004 1.86912 A17 2.20146 0.00029 0.00208 -0.00043 0.00164 2.20310 A18 1.91351 -0.00005 -0.00064 0.00043 -0.00021 1.91330 A19 2.16821 -0.00023 -0.00144 0.00000 -0.00143 2.16678 A20 1.91448 -0.00012 -0.00012 0.00005 -0.00007 1.91442 A21 2.20559 0.00012 0.00246 -0.00048 0.00198 2.20757 A22 2.16311 0.00000 -0.00234 0.00042 -0.00191 2.16120 A23 1.90237 0.00005 0.00046 -0.00021 0.00025 1.90261 A24 1.90182 0.00005 0.00052 -0.00041 0.00011 1.90192 A25 1.88095 -0.00003 0.00113 -0.00043 0.00070 1.88165 A26 1.86446 -0.00014 0.00219 -0.00272 -0.00054 1.86392 A27 1.95604 0.00001 -0.00217 0.00164 -0.00053 1.95551 A28 1.95729 0.00007 -0.00203 0.00206 0.00003 1.95732 D1 0.00083 -0.00003 -0.00043 0.00011 -0.00032 0.00051 D2 3.14054 0.00005 0.00093 -0.00025 0.00068 3.14121 D3 3.14093 0.00004 0.00048 0.00024 0.00072 -3.14154 D4 -0.00256 0.00013 0.00184 -0.00013 0.00171 -0.00084 D5 -3.13999 -0.00006 -0.00067 0.00011 -0.00056 -3.14055 D6 0.00178 -0.00010 -0.00119 -0.00041 -0.00160 0.00018 D7 0.00027 0.00000 0.00014 0.00022 0.00036 0.00063 D8 -3.14116 -0.00003 -0.00038 -0.00030 -0.00067 3.14136 D9 0.00253 -0.00012 -0.00192 0.00063 -0.00129 0.00124 D10 -3.13986 -0.00008 -0.00109 0.00040 -0.00069 -3.14055 D11 -3.14076 -0.00004 -0.00070 0.00030 -0.00040 -3.14116 D12 0.00004 0.00000 0.00013 0.00007 0.00021 0.00024 D13 3.13380 -0.00006 -0.00085 -0.00209 -0.00294 3.13085 D14 -0.00507 -0.00002 -0.00016 -0.00156 -0.00173 -0.00680 D15 2.09106 -0.00002 -0.00008 -0.00035 -0.00043 2.09063 D16 -1.05072 0.00002 0.00050 0.00024 0.00074 -1.04998 D17 -2.09104 -0.00002 -0.00050 -0.00016 -0.00065 -2.09169 D18 1.05036 0.00002 0.00009 0.00044 0.00053 1.05089 D19 -0.00002 -0.00001 -0.00027 -0.00025 -0.00052 -0.00053 D20 3.14138 0.00002 0.00031 0.00035 0.00066 -3.14115 D21 -3.13937 0.00006 0.00062 0.00127 0.00189 -3.13748 D22 0.00239 0.00003 0.00012 0.00076 0.00088 0.00327 D23 -0.00022 0.00002 0.00001 0.00079 0.00080 0.00058 D24 3.14154 -0.00001 -0.00050 0.00029 -0.00021 3.14133 D25 3.13805 0.00003 0.00064 -0.00129 -0.00065 3.13740 D26 -0.00277 -0.00001 -0.00017 -0.00107 -0.00124 -0.00401 D27 -0.00141 0.00006 0.00117 -0.00087 0.00029 -0.00112 D28 3.14095 0.00002 0.00036 -0.00066 -0.00029 3.14066 D29 2.11699 -0.00002 -0.00311 -0.00242 -0.00553 2.11146 D30 -2.13754 -0.00014 0.00003 -0.00601 -0.00597 -2.14352 D31 -0.00968 -0.00004 -0.00143 -0.00402 -0.00545 -0.01513 D32 -1.02551 0.00002 -0.00217 -0.00267 -0.00484 -1.03035 D33 1.00315 -0.00009 0.00097 -0.00626 -0.00529 0.99786 D34 3.13101 0.00000 -0.00049 -0.00427 -0.00477 3.12624 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.014072 0.001800 NO RMS Displacement 0.003302 0.001200 NO Predicted change in Energy=-7.509758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529201 -1.227660 -0.000591 2 6 0 1.940549 0.072480 -0.000271 3 1 0 -1.332812 0.514374 0.002346 4 1 0 2.091781 -2.142541 -0.000289 5 1 0 2.928282 0.493687 -0.000057 6 6 0 -0.766482 -2.384848 0.000022 7 1 0 -1.394363 -2.366435 0.892618 8 1 0 -1.394835 -2.367407 -0.892260 9 1 0 -0.151220 -3.285126 0.000336 10 6 0 -0.305490 0.076039 -0.000903 11 7 0 0.127882 -1.204870 -0.000839 12 7 0 0.788812 0.864841 -0.001453 13 17 0 -2.542150 2.136875 0.015652 14 6 0 0.737894 2.354578 -0.002852 15 1 0 0.196196 2.690386 -0.886587 16 1 0 0.167367 2.690347 0.862629 17 1 0 1.764449 2.723575 0.012925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363660 0.000000 3 H 3.350495 3.303055 0.000000 4 H 1.074013 2.220178 4.334402 0.000000 5 H 2.218211 1.073793 4.261145 2.765761 0.000000 6 C 2.570845 3.656019 2.954018 2.868515 4.683721 7 H 3.262187 4.226961 3.015864 3.605636 5.259509 8 H 3.262527 4.227703 3.018083 3.605921 5.260344 9 H 2.656499 3.955884 3.978990 2.517251 4.874706 10 C 2.250716 2.246042 1.116933 3.266344 3.260630 11 N 1.401504 2.217517 2.255979 2.176264 3.275261 12 N 2.219626 1.397976 2.150379 3.277511 2.171426 13 Cl 5.281691 4.935238 2.023656 6.307692 5.711912 14 C 3.668597 2.579605 2.770235 4.696499 2.874147 15 H 4.232372 3.268296 2.804122 5.266493 3.616035 16 H 4.236805 3.277499 2.779475 5.273026 3.632106 17 H 3.958255 2.656971 3.804433 4.877132 2.515368 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091466 1.784879 0.000000 9 H 1.090434 1.784815 1.784801 0.000000 10 C 2.503693 2.819522 2.819861 3.364703 0.000000 11 N 1.480620 2.112991 2.113005 2.098896 1.352235 12 N 3.602697 4.000845 4.001160 4.255102 1.348965 13 Cl 4.857903 4.729301 4.735947 5.925781 3.041376 14 C 4.972456 5.257029 5.257064 5.709360 2.506071 15 H 5.241262 5.591681 5.302139 6.050957 2.805519 16 H 5.231995 5.292537 5.576825 6.045769 2.793544 17 H 5.701032 6.054764 6.059582 6.306698 3.360697 11 12 13 14 15 11 N 0.000000 12 N 2.172679 0.000000 13 Cl 4.277453 3.565624 0.000000 14 C 3.611342 1.490607 3.287313 0.000000 15 H 3.995277 2.113592 2.935805 1.089583 0.000000 16 H 3.989969 2.113126 2.892263 1.089632 1.749453 17 H 4.255728 2.099278 4.346380 1.090974 1.808214 16 17 16 H 0.000000 17 H 1.809357 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.336613 0.391942 -0.004021 2 6 0 -1.563691 1.515401 -0.004510 3 1 0 0.796415 -0.795440 0.004757 4 1 0 -3.404077 0.273563 -0.007186 5 1 0 -1.838358 2.553466 -0.007768 6 6 0 -1.838830 -2.130244 0.002267 7 1 0 -1.435863 -2.616198 -0.888109 8 1 0 -1.441553 -2.613312 0.896758 9 1 0 -2.927147 -2.198087 -0.001080 10 6 0 -0.180693 -0.254330 0.003983 11 7 0 -1.457523 -0.699566 0.001152 12 7 0 -0.230848 1.093700 0.001475 13 17 0 2.819601 -0.752488 -0.002732 14 6 0 0.975706 1.968987 0.004508 15 1 0 1.570921 1.749902 0.890461 16 1 0 1.593715 1.723357 -0.858642 17 1 0 0.636040 3.005562 -0.014499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3208185 1.0244895 0.7170947 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.1074653613 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000065 0.000031 -0.001519 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.773838854 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307543 -0.000099874 0.000067056 2 6 0.000034547 0.000162492 -0.000185465 3 1 -0.000325193 0.000107054 -0.000061009 4 1 0.000031071 0.000006638 0.000009574 5 1 -0.000000165 0.000005397 -0.000008564 6 6 -0.000005655 0.000085689 -0.000002859 7 1 -0.000008941 -0.000031199 -0.000004093 8 1 -0.000007713 -0.000030656 0.000004969 9 1 -0.000023907 -0.000024171 0.000001096 10 6 0.000141970 -0.000034327 -0.000064816 11 7 0.000249373 -0.000163826 0.000055907 12 7 0.000200089 -0.000090856 0.000147606 13 17 0.000001578 -0.000046122 0.000062959 14 6 0.000228308 0.000231016 0.000054060 15 1 0.000001176 0.000019439 -0.000000648 16 1 -0.000192537 -0.000023699 -0.000076024 17 1 -0.000016458 -0.000072995 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325193 RMS 0.000113369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321510 RMS 0.000070314 Search for a local minimum. Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.72D-06 DEPred=-7.51D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.1909D+00 5.0047D-02 Trust test= 1.16D+00 RLast= 1.67D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00496 0.01056 0.01329 0.01532 Eigenvalues --- 0.01641 0.01652 0.01726 0.01765 0.02030 Eigenvalues --- 0.02303 0.07232 0.07356 0.07591 0.07777 Eigenvalues --- 0.09678 0.13532 0.15942 0.16001 0.16006 Eigenvalues --- 0.16013 0.16114 0.16193 0.16558 0.19117 Eigenvalues --- 0.22884 0.24069 0.27266 0.31177 0.32124 Eigenvalues --- 0.35422 0.35524 0.35889 0.37181 0.37219 Eigenvalues --- 0.37230 0.37231 0.37253 0.38253 0.40223 Eigenvalues --- 0.41435 0.44911 0.47609 0.51064 0.64493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.45538405D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56908 0.23056 0.98131 -1.04050 -0.10349 RFO-DIIS coefs: 0.36304 Iteration 1 RMS(Cart)= 0.00083827 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57694 0.00016 -0.00088 0.00098 0.00010 2.57705 R2 2.02959 0.00001 -0.00063 0.00057 -0.00007 2.02952 R3 2.64846 -0.00018 -0.00192 0.00126 -0.00066 2.64780 R4 2.02917 0.00000 -0.00042 0.00035 -0.00007 2.02911 R5 2.64179 -0.00007 -0.00245 0.00184 -0.00061 2.64118 R6 2.11070 0.00032 -0.00018 0.00036 0.00018 2.11087 R7 3.82416 -0.00004 0.00494 -0.00191 0.00303 3.82719 R8 2.06258 0.00000 0.00072 -0.00058 0.00014 2.06272 R9 2.06257 0.00000 0.00072 -0.00058 0.00014 2.06271 R10 2.06062 0.00001 0.00071 -0.00054 0.00016 2.06078 R11 2.79797 0.00003 0.00096 -0.00074 0.00021 2.79818 R12 2.55535 0.00012 -0.00095 0.00093 -0.00002 2.55533 R13 2.54917 0.00019 -0.00119 0.00105 -0.00014 2.54903 R14 2.81684 0.00015 -0.00086 0.00078 -0.00008 2.81676 R15 2.05901 0.00001 0.00083 -0.00066 0.00017 2.05918 R16 2.05911 0.00003 0.00083 -0.00066 0.00017 2.05927 R17 2.06164 -0.00004 0.00150 -0.00110 0.00040 2.06205 A1 2.28385 -0.00006 -0.00166 0.00103 -0.00063 2.28322 A2 1.86096 0.00006 0.00048 -0.00041 0.00007 1.86103 A3 2.13838 0.00000 0.00118 -0.00062 0.00056 2.13894 A4 2.28031 0.00001 -0.00124 0.00084 -0.00040 2.27991 A5 1.86698 0.00000 0.00013 -0.00013 0.00000 1.86698 A6 2.13590 0.00000 0.00111 -0.00071 0.00040 2.13629 A7 2.61460 0.00010 0.00479 -0.00391 0.00088 2.61548 A8 1.91464 -0.00003 0.00086 -0.00063 0.00023 1.91487 A9 1.91588 -0.00004 0.00106 -0.00086 0.00021 1.91609 A10 1.91189 0.00003 -0.00112 0.00080 -0.00032 1.91156 A11 1.91586 -0.00004 0.00107 -0.00085 0.00022 1.91608 A12 1.91191 0.00003 -0.00112 0.00085 -0.00027 1.91164 A13 1.89352 0.00003 -0.00079 0.00072 -0.00007 1.89345 A14 2.30033 -0.00012 -0.00130 0.00107 -0.00024 2.30009 A15 2.11373 0.00013 0.00057 -0.00036 0.00021 2.11394 A16 1.86912 -0.00001 0.00073 -0.00071 0.00003 1.86915 A17 2.20310 0.00005 0.00190 -0.00127 0.00063 2.20374 A18 1.91330 0.00000 -0.00094 0.00086 -0.00008 1.91322 A19 2.16678 -0.00005 -0.00096 0.00041 -0.00055 2.16623 A20 1.91442 -0.00004 -0.00040 0.00038 -0.00002 1.91439 A21 2.20757 -0.00002 0.00153 -0.00090 0.00062 2.20819 A22 2.16120 0.00006 -0.00112 0.00052 -0.00060 2.16060 A23 1.90261 0.00002 0.00044 -0.00035 0.00009 1.90270 A24 1.90192 -0.00003 0.00057 -0.00043 0.00014 1.90207 A25 1.88165 -0.00006 0.00091 -0.00067 0.00024 1.88189 A26 1.86392 -0.00006 0.00237 -0.00233 0.00003 1.86395 A27 1.95551 0.00002 -0.00203 0.00180 -0.00023 1.95528 A28 1.95732 0.00012 -0.00215 0.00190 -0.00025 1.95706 D1 0.00051 -0.00001 -0.00034 -0.00002 -0.00036 0.00016 D2 3.14121 0.00002 0.00070 -0.00017 0.00054 -3.14144 D3 -3.14154 0.00000 0.00020 0.00037 0.00057 -3.14097 D4 -0.00084 0.00003 0.00125 0.00022 0.00147 0.00062 D5 -3.14055 -0.00001 -0.00050 -0.00020 -0.00070 -3.14125 D6 0.00018 -0.00001 -0.00060 -0.00073 -0.00134 -0.00116 D7 0.00063 0.00000 -0.00002 0.00015 0.00013 0.00076 D8 3.14136 0.00000 -0.00012 -0.00038 -0.00050 3.14085 D9 0.00124 -0.00005 -0.00150 0.00037 -0.00113 0.00011 D10 -3.14055 -0.00002 -0.00089 0.00013 -0.00075 -3.14130 D11 -3.14116 -0.00002 -0.00057 0.00024 -0.00033 -3.14148 D12 0.00024 0.00000 0.00004 0.00000 0.00005 0.00029 D13 3.13085 -0.00009 0.00057 -0.00034 0.00023 3.13109 D14 -0.00680 -0.00003 0.00068 -0.00065 0.00002 -0.00677 D15 2.09063 -0.00001 0.00009 -0.00044 -0.00035 2.09028 D16 -1.04998 0.00000 0.00021 0.00017 0.00037 -1.04961 D17 -2.09169 0.00000 -0.00024 -0.00020 -0.00044 -2.09212 D18 1.05089 0.00001 -0.00012 0.00041 0.00028 1.05117 D19 -0.00053 0.00000 -0.00007 -0.00030 -0.00037 -0.00091 D20 -3.14115 0.00000 0.00005 0.00030 0.00035 -3.14080 D21 -3.13748 0.00004 -0.00022 0.00068 0.00045 -3.13703 D22 0.00327 0.00003 -0.00032 0.00016 -0.00017 0.00311 D23 0.00058 -0.00002 -0.00032 0.00096 0.00064 0.00122 D24 3.14133 -0.00002 -0.00042 0.00044 0.00002 3.14136 D25 3.13740 -0.00001 0.00103 -0.00057 0.00046 3.13786 D26 -0.00401 -0.00003 0.00043 -0.00034 0.00009 -0.00391 D27 -0.00112 0.00004 0.00111 -0.00082 0.00029 -0.00083 D28 3.14066 0.00002 0.00052 -0.00059 -0.00007 3.14059 D29 2.11146 -0.00005 -0.00051 0.00050 0.00000 2.11146 D30 -2.14352 -0.00013 0.00286 -0.00271 0.00016 -2.14336 D31 -0.01513 -0.00005 0.00114 -0.00107 0.00008 -0.01505 D32 -1.03035 -0.00003 0.00019 0.00024 0.00042 -1.02993 D33 0.99786 -0.00011 0.00356 -0.00298 0.00058 0.99844 D34 3.12624 -0.00003 0.00184 -0.00133 0.00051 3.12675 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003934 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-8.457912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529423 -1.227825 0.000029 2 6 0 1.940897 0.072331 -0.000771 3 1 0 -1.332269 0.514143 0.002364 4 1 0 2.092483 -2.142368 0.000801 5 1 0 2.928800 0.493047 -0.000948 6 6 0 -0.766744 -2.384510 -0.000191 7 1 0 -1.394721 -2.365291 0.892411 8 1 0 -1.394842 -2.366457 -0.892733 9 1 0 -0.151959 -3.285216 0.000349 10 6 0 -0.304797 0.075919 -0.000851 11 7 0 0.128452 -1.205021 -0.000959 12 7 0 0.789495 0.864609 -0.001394 13 17 0 -2.544232 2.136689 0.015583 14 6 0 0.737776 2.354275 -0.002713 15 1 0 0.195465 2.689945 -0.886234 16 1 0 0.167579 2.689886 0.863158 17 1 0 1.764255 2.724140 0.012525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363714 0.000000 3 H 3.350184 3.302850 0.000000 4 H 1.073977 2.219881 4.334279 0.000000 5 H 2.218030 1.073757 4.261122 2.764931 0.000000 6 C 2.571051 3.656144 2.953306 2.869462 4.683736 7 H 3.262023 4.226834 3.014503 3.606279 5.259374 8 H 3.262642 4.227344 3.017113 3.606945 5.259841 9 H 2.657048 3.956409 3.978476 2.518654 4.875074 10 C 2.250358 2.245697 1.117027 3.266152 3.260390 11 N 1.401156 2.217337 2.255935 2.176244 3.274963 12 N 2.219408 1.397652 2.150516 3.277147 2.171332 13 Cl 5.283451 4.937431 2.025262 6.309491 5.714535 14 C 3.668535 2.579684 2.769692 4.696279 2.874849 15 H 4.232473 3.268406 2.803157 5.266570 3.616796 16 H 4.236516 3.277594 2.779274 5.272532 3.632784 17 H 3.958955 2.657718 3.804293 4.877578 2.516768 6 7 8 9 10 6 C 0.000000 7 H 1.091542 0.000000 8 H 1.091542 1.785144 0.000000 9 H 1.090520 1.785076 1.785069 0.000000 10 C 2.503419 2.818751 2.819371 3.364609 0.000000 11 N 1.480734 2.112911 2.112965 2.099011 1.352225 12 N 3.602590 4.000242 4.000700 4.255277 1.348891 13 Cl 4.858081 4.728428 4.735447 5.926235 3.043372 14 C 4.971888 5.255768 5.255997 5.709247 2.505567 15 H 5.240325 5.589963 5.300596 6.050561 2.804870 16 H 5.231427 5.291168 5.575923 6.045527 2.793291 17 H 5.701264 6.054390 6.059172 6.307486 3.360688 11 12 13 14 15 11 N 0.000000 12 N 2.172635 0.000000 13 Cl 4.279082 3.568222 0.000000 14 C 3.611075 1.490564 3.289263 0.000000 15 H 3.994867 2.113685 2.936887 1.089672 0.000000 16 H 3.989803 2.113260 2.894534 1.089721 1.749614 17 H 4.256094 2.099573 4.348352 1.091188 1.808325 16 17 16 H 0.000000 17 H 1.809454 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.337374 0.389982 -0.004613 2 6 0 -1.565644 1.514326 -0.003959 3 1 0 0.796587 -0.794052 0.004687 4 1 0 -3.404747 0.271122 -0.008237 5 1 0 -1.841842 2.551948 -0.006791 6 6 0 -1.836378 -2.131775 0.002428 7 1 0 -1.432244 -2.616878 -0.887974 8 1 0 -1.438282 -2.613895 0.897158 9 1 0 -2.924671 -2.201345 -0.001131 10 6 0 -0.181065 -0.253733 0.003909 11 7 0 -1.457398 -0.700361 0.001254 12 7 0 -0.232651 1.094168 0.001436 13 17 0 2.821380 -0.751119 -0.002734 14 6 0 0.973465 1.969986 0.004401 15 1 0 1.569181 1.750900 0.890126 16 1 0 1.591381 1.725162 -0.859158 17 1 0 0.633491 3.006697 -0.014031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202528 1.0239114 0.7167590 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.0640734553 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.49D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 -0.000418 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.773838154 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077851 -0.000105791 -0.000113120 2 6 0.000200247 0.000055105 -0.000016965 3 1 -0.000285490 0.000121443 -0.000060983 4 1 0.000005148 -0.000043198 -0.000009286 5 1 0.000014449 0.000042481 0.000008600 6 6 0.000057219 0.000084535 0.000017312 7 1 0.000004945 -0.000064075 -0.000061682 8 1 0.000016250 -0.000053965 0.000061276 9 1 -0.000074686 0.000015742 -0.000001170 10 6 -0.000063138 0.000015419 -0.000090552 11 7 0.000003876 -0.000151998 0.000181909 12 7 0.000025597 0.000060127 0.000058814 13 17 0.000119432 -0.000141852 0.000061178 14 6 0.000354670 0.000378448 0.000035005 15 1 0.000012391 -0.000009533 0.000049022 16 1 -0.000173351 -0.000061180 -0.000121074 17 1 -0.000139707 -0.000141707 0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378448 RMS 0.000115839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255347 RMS 0.000073858 Search for a local minimum. Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 7.00D-07 DEPred=-8.46D-07 R=-8.28D-01 Trust test=-8.28D-01 RLast= 4.93D-03 DXMaxT set to 3.54D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00541 0.01067 0.01337 0.01567 Eigenvalues --- 0.01641 0.01652 0.01732 0.01776 0.01881 Eigenvalues --- 0.02952 0.07185 0.07342 0.07422 0.07657 Eigenvalues --- 0.07914 0.12696 0.15861 0.15973 0.16005 Eigenvalues --- 0.16013 0.16033 0.16133 0.16407 0.18722 Eigenvalues --- 0.22844 0.23918 0.27311 0.31151 0.31898 Eigenvalues --- 0.35421 0.35513 0.35865 0.37173 0.37194 Eigenvalues --- 0.37229 0.37231 0.37241 0.37527 0.40001 Eigenvalues --- 0.41305 0.43421 0.47489 0.52003 0.61507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.56184938D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30482 0.69518 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00589554 RMS(Int)= 0.00003755 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57705 0.00018 -0.00007 0.00073 0.00066 2.57771 R2 2.02952 0.00004 0.00005 0.00007 0.00012 2.02964 R3 2.64780 0.00002 0.00046 -0.00060 -0.00015 2.64766 R4 2.02911 0.00003 0.00005 0.00003 0.00008 2.02918 R5 2.64118 0.00013 0.00043 -0.00027 0.00016 2.64134 R6 2.11087 0.00014 -0.00012 0.00111 0.00099 2.11186 R7 3.82719 -0.00018 -0.00211 -0.00322 -0.00533 3.82186 R8 2.06272 -0.00005 -0.00010 -0.00001 -0.00011 2.06260 R9 2.06271 -0.00006 -0.00010 -0.00003 -0.00013 2.06259 R10 2.06078 -0.00006 -0.00011 0.00001 -0.00010 2.06069 R11 2.79818 0.00001 -0.00015 0.00020 0.00005 2.79823 R12 2.55533 0.00016 0.00001 0.00035 0.00036 2.55569 R13 2.54903 0.00026 0.00010 0.00048 0.00058 2.54961 R14 2.81676 0.00016 0.00006 0.00054 0.00060 2.81736 R15 2.05918 -0.00005 -0.00012 0.00006 -0.00006 2.05913 R16 2.05927 -0.00002 -0.00012 0.00015 0.00004 2.05931 R17 2.06205 -0.00018 -0.00028 -0.00016 -0.00045 2.06160 A1 2.28322 0.00000 0.00044 -0.00053 -0.00009 2.28313 A2 1.86103 0.00005 -0.00005 0.00030 0.00025 1.86128 A3 2.13894 -0.00004 -0.00039 0.00023 -0.00016 2.13878 A4 2.27991 0.00004 0.00028 0.00005 0.00033 2.28024 A5 1.86698 -0.00002 0.00000 -0.00020 -0.00020 1.86678 A6 2.13629 -0.00003 -0.00028 0.00015 -0.00013 2.13617 A7 2.61548 -0.00004 -0.00061 0.00252 0.00190 2.61739 A8 1.91487 -0.00006 -0.00016 -0.00020 -0.00036 1.91451 A9 1.91609 -0.00006 -0.00014 -0.00033 -0.00047 1.91562 A10 1.91156 0.00008 0.00023 0.00035 0.00057 1.91214 A11 1.91608 -0.00006 -0.00015 -0.00035 -0.00050 1.91558 A12 1.91164 0.00006 0.00019 0.00021 0.00040 1.91204 A13 1.89345 0.00005 0.00005 0.00032 0.00037 1.89382 A14 2.30009 -0.00006 0.00016 0.00030 0.00047 2.30055 A15 2.11394 0.00008 -0.00014 -0.00037 -0.00052 2.11342 A16 1.86915 -0.00002 -0.00002 0.00005 0.00003 1.86918 A17 2.20374 -0.00004 -0.00044 0.00048 0.00004 2.20378 A18 1.91322 0.00001 0.00006 -0.00013 -0.00008 1.91314 A19 2.16623 0.00003 0.00039 -0.00035 0.00004 2.16626 A20 1.91439 -0.00003 0.00002 -0.00002 0.00000 1.91439 A21 2.20819 -0.00007 -0.00043 0.00067 0.00024 2.20843 A22 2.16060 0.00010 0.00042 -0.00065 -0.00023 2.16036 A23 1.90270 0.00001 -0.00006 -0.00005 -0.00011 1.90259 A24 1.90207 -0.00006 -0.00010 -0.00049 -0.00059 1.90148 A25 1.88189 -0.00008 -0.00016 0.00003 -0.00014 1.88175 A26 1.86395 -0.00006 -0.00002 -0.00113 -0.00114 1.86280 A27 1.95528 0.00005 0.00016 0.00009 0.00025 1.95553 A28 1.95706 0.00014 0.00018 0.00150 0.00167 1.95874 D1 0.00016 0.00001 0.00025 0.00066 0.00091 0.00107 D2 -3.14144 0.00000 -0.00037 -0.00003 -0.00040 3.14135 D3 -3.14097 -0.00003 -0.00040 -0.00109 -0.00148 3.14074 D4 0.00062 -0.00004 -0.00102 -0.00178 -0.00279 -0.00217 D5 -3.14125 0.00004 0.00049 0.00176 0.00225 -3.13901 D6 -0.00116 0.00006 0.00093 0.00264 0.00357 0.00241 D7 0.00076 0.00001 -0.00009 0.00019 0.00010 0.00086 D8 3.14085 0.00002 0.00035 0.00107 0.00142 -3.14091 D9 0.00011 0.00001 0.00078 0.00035 0.00113 0.00124 D10 -3.14130 0.00002 0.00052 0.00096 0.00148 -3.13982 D11 -3.14148 0.00000 0.00023 -0.00027 -0.00004 -3.14153 D12 0.00029 0.00000 -0.00003 0.00034 0.00030 0.00059 D13 3.13109 -0.00009 -0.00016 -0.00821 -0.00837 3.12272 D14 -0.00677 -0.00003 -0.00002 -0.00327 -0.00329 -0.01006 D15 2.09028 0.00001 0.00024 0.00075 0.00099 2.09127 D16 -1.04961 -0.00001 -0.00026 -0.00025 -0.00051 -1.05012 D17 -2.09212 0.00002 0.00030 0.00085 0.00115 -2.09097 D18 1.05117 0.00000 -0.00020 -0.00015 -0.00035 1.05082 D19 -0.00091 0.00001 0.00026 0.00075 0.00100 0.00010 D20 -3.14080 -0.00001 -0.00024 -0.00025 -0.00050 -3.14129 D21 -3.13703 0.00001 -0.00031 0.00201 0.00170 -3.13533 D22 0.00311 0.00003 0.00011 0.00287 0.00298 0.00609 D23 0.00122 -0.00005 -0.00045 -0.00241 -0.00286 -0.00164 D24 3.14136 -0.00003 -0.00002 -0.00156 -0.00157 3.13978 D25 3.13786 -0.00003 -0.00032 -0.00257 -0.00288 3.13497 D26 -0.00391 -0.00004 -0.00007 -0.00315 -0.00322 -0.00713 D27 -0.00083 0.00002 -0.00020 0.00128 0.00108 0.00025 D28 3.14059 0.00002 0.00005 0.00070 0.00074 3.14133 D29 2.11146 -0.00003 0.00000 -0.01303 -0.01302 2.09844 D30 -2.14336 -0.00013 -0.00011 -0.01467 -0.01478 -2.15813 D31 -0.01505 -0.00004 -0.00006 -0.01312 -0.01318 -0.02823 D32 -1.02993 -0.00003 -0.00029 -0.01234 -0.01263 -1.04256 D33 0.99844 -0.00012 -0.00041 -0.01398 -0.01439 0.98406 D34 3.12675 -0.00004 -0.00035 -0.01244 -0.01279 3.11396 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.024551 0.001800 NO RMS Displacement 0.005895 0.001200 NO Predicted change in Energy=-4.782289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529351 -1.227956 -0.002464 2 6 0 1.941424 0.072376 -0.001238 3 1 0 -1.332225 0.515369 0.002764 4 1 0 2.092183 -2.142713 -0.002375 5 1 0 2.929387 0.493055 -0.000757 6 6 0 -0.766953 -2.384330 0.000919 7 1 0 -1.394578 -2.364786 0.893691 8 1 0 -1.395674 -2.367380 -0.891123 9 1 0 -0.152681 -3.285324 0.001828 10 6 0 -0.304583 0.076237 -0.002687 11 7 0 0.128461 -1.204973 -0.001430 12 7 0 0.790097 0.864909 -0.002384 13 17 0 -2.544442 2.134107 0.024734 14 6 0 0.738285 2.354890 -0.003808 15 1 0 0.207863 2.690752 -0.894410 16 1 0 0.154880 2.689464 0.853650 17 1 0 1.764265 2.724596 0.025517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364063 0.000000 3 H 3.350795 3.303489 0.000000 4 H 1.074039 2.220213 4.334974 0.000000 5 H 2.218554 1.073798 4.261672 2.765536 0.000000 6 C 2.571036 3.656599 2.954283 2.869329 4.684259 7 H 3.262643 4.227241 3.015448 3.606904 5.259655 8 H 3.262480 4.228537 3.018824 3.606313 5.261273 9 H 2.657445 3.957200 3.979521 2.518926 4.875992 10 C 2.250385 2.246010 1.117549 3.266225 3.260721 11 N 1.401079 2.217759 2.256812 2.176134 3.275436 12 N 2.219591 1.397736 2.150920 3.277380 2.171368 13 Cl 5.282045 4.937044 2.022440 6.307948 5.714587 14 C 3.669138 2.580198 2.769638 4.696964 2.875303 15 H 4.230622 3.264794 2.812309 5.263912 3.610426 16 H 4.238901 3.282031 2.768064 5.275970 3.640345 17 H 3.959626 2.658266 3.803874 4.878423 2.517534 6 7 8 9 10 6 C 0.000000 7 H 1.091484 0.000000 8 H 1.091475 1.784816 0.000000 9 H 1.090468 1.784690 1.784661 0.000000 10 C 2.503635 2.819606 2.819763 3.364994 0.000000 11 N 1.480762 2.113305 2.113228 2.099264 1.352415 12 N 3.603050 4.000836 4.001893 4.255970 1.349195 13 Cl 4.855544 4.724120 4.735171 5.923789 3.041801 14 C 4.972522 5.256420 5.257466 5.710154 2.505960 15 H 5.244839 5.596747 5.306226 6.053652 2.809529 16 H 5.226883 5.286574 5.569571 6.043036 2.788077 17 H 5.701649 6.052588 6.062480 6.308279 3.360764 11 12 13 14 15 11 N 0.000000 12 N 2.173057 0.000000 13 Cl 4.277213 3.568017 0.000000 14 C 3.611719 1.490882 3.290267 0.000000 15 H 3.997547 2.113861 2.954633 1.089643 0.000000 16 H 3.987292 2.113124 2.877822 1.089741 1.748863 17 H 4.256535 2.099575 4.348981 1.090952 1.808259 16 17 16 H 0.000000 17 H 1.810292 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.337200 0.388956 -0.005299 2 6 0 -1.566238 1.514248 -0.006858 3 1 0 0.798325 -0.792622 0.008486 4 1 0 -3.404538 0.269262 -0.010014 5 1 0 -1.842995 2.551753 -0.012319 6 6 0 -1.834649 -2.132474 0.002615 7 1 0 -1.428619 -2.618161 -0.886533 8 1 0 -1.438432 -2.614308 0.898251 9 1 0 -2.922809 -2.203161 -0.003191 10 6 0 -0.180417 -0.253197 0.007399 11 7 0 -1.456607 -0.700783 0.001688 12 7 0 -0.232900 1.094967 0.002078 13 17 0 2.820304 -0.751288 -0.004064 14 6 0 0.973088 1.971496 0.006108 15 1 0 1.560094 1.763463 0.900238 16 1 0 1.599969 1.714736 -0.847491 17 1 0 0.632895 3.007473 -0.028493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3185803 1.0246027 0.7169377 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.0596128540 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000072 -0.000117 Ang= 0.02 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.773847940 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126757 0.000081463 0.000305580 2 6 -0.000001778 -0.000167534 -0.000301953 3 1 -0.000133446 -0.000021500 -0.000105303 4 1 -0.000002379 -0.000000909 0.000025323 5 1 -0.000000095 -0.000003058 -0.000023917 6 6 0.000039761 0.000020410 -0.000054848 7 1 0.000020620 0.000025934 -0.000004090 8 1 -0.000000177 0.000000553 0.000006046 9 1 0.000011111 0.000015429 0.000003082 10 6 0.000025260 0.000094620 0.000244305 11 7 -0.000041575 0.000055518 -0.000199250 12 7 -0.000135801 -0.000088178 0.000068844 13 17 0.000031533 -0.000027527 0.000115339 14 6 0.000095620 0.000093555 0.000052463 15 1 0.000180602 0.000031109 -0.000075328 16 1 -0.000158697 -0.000072519 -0.000058083 17 1 -0.000057316 -0.000037368 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305580 RMS 0.000102005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181041 RMS 0.000066629 Search for a local minimum. Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -9.79D-06 DEPred=-4.78D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.9543D-01 1.0796D-01 Trust test= 2.05D+00 RLast= 3.60D-02 DXMaxT set to 3.54D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -1.00661 0.00003 0.00230 0.01125 0.01332 Eigenvalues --- 0.01492 0.01641 0.01652 0.01734 0.01963 Eigenvalues --- 0.02097 0.05419 0.07241 0.07325 0.07526 Eigenvalues --- 0.07666 0.12665 0.14055 0.15752 0.15938 Eigenvalues --- 0.16005 0.16015 0.16053 0.16334 0.18582 Eigenvalues --- 0.22532 0.23724 0.26497 0.27428 0.31281 Eigenvalues --- 0.33236 0.35419 0.35565 0.36135 0.37132 Eigenvalues --- 0.37199 0.37225 0.37232 0.37238 0.38307 Eigenvalues --- 0.41062 0.42116 0.44712 0.47979 0.54495 Eigenvalue 2 is 3.29D-05 Eigenvector: D30 D33 D31 D29 D34 1 0.41468 0.39885 0.36706 0.35958 0.35123 D32 D13 R7 D6 D23 1 0.34376 0.23646 0.13505 -0.11216 0.09591 Use linear search instead of GDIIS. RFO step: Lambda=-1.00661512D+00 EMin=-1.00661499D+00 I= 1 Eig= -1.01D+00 Dot1= 2.18D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.18D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.58D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11422174 RMS(Int)= 0.00603082 Iteration 2 RMS(Cart)= 0.00780738 RMS(Int)= 0.00170221 Iteration 3 RMS(Cart)= 0.00002964 RMS(Int)= 0.00170205 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00170205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57771 -0.00018 0.00000 -0.23581 -0.23500 2.34271 R2 2.02964 0.00000 0.00000 -0.02674 -0.02674 2.00290 R3 2.64766 0.00004 0.00000 0.02612 0.02429 2.67194 R4 2.02918 0.00000 0.00000 -0.02018 -0.02018 2.00900 R5 2.64134 0.00008 0.00000 -0.02847 -0.02677 2.61457 R6 2.11186 0.00007 0.00000 -0.05178 -0.05178 2.06009 R7 3.82186 -0.00004 0.00000 0.12381 0.12381 3.94567 R8 2.06260 -0.00001 0.00000 0.02442 0.02442 2.08703 R9 2.06259 0.00000 0.00000 0.03517 0.03517 2.09776 R10 2.06069 -0.00001 0.00000 0.02994 0.02994 2.09062 R11 2.79823 -0.00009 0.00000 -0.06912 -0.06912 2.72911 R12 2.55569 -0.00002 0.00000 -0.10806 -0.10922 2.44647 R13 2.54961 -0.00004 0.00000 -0.17709 -0.17651 2.37310 R14 2.81736 0.00001 0.00000 -0.11009 -0.11009 2.70727 R15 2.05913 -0.00002 0.00000 0.01794 0.01794 2.07707 R16 2.05931 0.00002 0.00000 0.02296 0.02296 2.08227 R17 2.06160 -0.00007 0.00000 0.07498 0.07498 2.13658 A1 2.28313 0.00002 0.00000 0.02239 0.02178 2.30490 A2 1.86128 -0.00004 0.00000 -0.06336 -0.06774 1.79353 A3 2.13878 0.00002 0.00000 0.04115 0.04123 2.18001 A4 2.28024 -0.00001 0.00000 -0.04462 -0.04506 2.23517 A5 1.86678 0.00002 0.00000 0.02970 0.02935 1.89614 A6 2.13617 -0.00001 0.00000 0.01497 0.01481 2.15098 A7 2.61739 -0.00004 0.00000 0.02930 0.02930 2.64668 A8 1.91451 0.00001 0.00000 0.05729 0.05439 1.96890 A9 1.91562 0.00002 0.00000 0.06907 0.06536 1.98098 A10 1.91214 -0.00004 0.00000 -0.10148 -0.10425 1.80789 A11 1.91558 0.00001 0.00000 0.05818 0.05696 1.97254 A12 1.91204 0.00002 0.00000 -0.03249 -0.03419 1.87785 A13 1.89382 -0.00002 0.00000 -0.05228 -0.05427 1.83955 A14 2.30055 -0.00002 0.00000 0.02553 0.02659 2.32714 A15 2.11342 0.00012 0.00000 0.03616 0.03737 2.15079 A16 1.86918 -0.00010 0.00000 -0.06139 -0.06452 1.80466 A17 2.20378 -0.00007 0.00000 -0.02897 -0.02704 2.17674 A18 1.91314 0.00009 0.00000 0.05403 0.04848 1.96162 A19 2.16626 -0.00002 0.00000 -0.02507 -0.02341 2.14286 A20 1.91439 0.00004 0.00000 0.04142 0.04096 1.95535 A21 2.20843 -0.00010 0.00000 -0.02663 -0.02639 2.18204 A22 2.16036 0.00007 0.00000 -0.01480 -0.01460 2.14576 A23 1.90259 0.00005 0.00000 0.03105 0.03083 1.93342 A24 1.90148 -0.00009 0.00000 -0.02151 -0.02162 1.87986 A25 1.88175 -0.00002 0.00000 0.05402 0.05422 1.93598 A26 1.86280 0.00003 0.00000 0.08113 0.08059 1.94340 A27 1.95553 -0.00007 0.00000 -0.10325 -0.10316 1.85236 A28 1.95874 0.00010 0.00000 -0.03949 -0.03916 1.91958 D1 0.00107 -0.00002 0.00000 -0.03121 -0.03235 -0.03128 D2 3.14135 0.00002 0.00000 0.01683 0.01380 -3.12804 D3 3.14074 0.00006 0.00000 0.07634 0.07314 -3.06931 D4 -0.00217 0.00010 0.00000 0.12439 0.11929 0.11712 D5 -3.13901 -0.00007 0.00000 -0.09857 -0.09911 3.04507 D6 0.00241 -0.00012 0.00000 -0.16295 -0.16487 -0.16246 D7 0.00086 0.00000 0.00000 -0.00202 -0.00365 -0.00280 D8 -3.14091 -0.00005 0.00000 -0.06640 -0.06941 3.07286 D9 0.00124 -0.00004 0.00000 -0.04610 -0.04899 -0.04774 D10 -3.13982 -0.00003 0.00000 -0.03929 -0.04159 3.10178 D11 -3.14153 -0.00001 0.00000 -0.00299 -0.00560 3.13606 D12 0.00059 0.00001 0.00000 0.00382 0.00180 0.00239 D13 3.12272 -0.00012 0.00000 -0.01821 -0.01735 3.10537 D14 -0.01006 -0.00010 0.00000 -0.06885 -0.06971 -0.07977 D15 2.09127 -0.00003 0.00000 -0.03506 -0.03421 2.05706 D16 -1.05012 0.00003 0.00000 0.03819 0.03811 -1.01201 D17 -2.09097 -0.00003 0.00000 -0.04770 -0.04649 -2.13747 D18 1.05082 0.00003 0.00000 0.02555 0.02583 1.07665 D19 0.00010 -0.00002 0.00000 -0.02765 -0.02831 -0.02821 D20 -3.14129 0.00004 0.00000 0.04560 0.04401 -3.09728 D21 -3.13533 0.00011 0.00000 0.08838 0.08820 -3.04713 D22 0.00609 0.00006 0.00000 0.02568 0.02392 0.03001 D23 -0.00164 0.00010 0.00000 0.13407 0.13354 0.13191 D24 3.13978 0.00004 0.00000 0.07137 0.06925 -3.07415 D25 3.13497 -0.00005 0.00000 -0.01498 -0.01634 3.11863 D26 -0.00713 -0.00006 0.00000 -0.02157 -0.02357 -0.03070 D27 0.00025 -0.00003 0.00000 -0.05476 -0.05577 -0.05551 D28 3.14133 -0.00005 0.00000 -0.06135 -0.06299 3.07834 D29 2.09844 -0.00015 0.00000 -0.10796 -0.10844 1.98999 D30 -2.15813 -0.00014 0.00000 -0.00594 -0.00582 -2.16395 D31 -0.02823 -0.00008 0.00000 -0.03387 -0.03420 -0.06244 D32 -1.04256 -0.00014 0.00000 -0.10026 -0.10028 -1.14284 D33 0.98406 -0.00013 0.00000 0.00176 0.00234 0.98640 D34 3.11396 -0.00007 0.00000 -0.02617 -0.02604 3.08792 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.329234 0.001800 NO RMS Displacement 0.117805 0.001200 NO Predicted change in Energy=-1.809276D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545705 -1.187189 0.093049 2 6 0 1.873449 0.004507 -0.003482 3 1 0 -1.318046 0.505123 0.074655 4 1 0 2.116360 -2.079310 0.135917 5 1 0 2.853942 0.413653 -0.041627 6 6 0 -0.730046 -2.286430 -0.060108 7 1 0 -1.350129 -2.190563 0.848750 8 1 0 -1.323491 -2.214702 -0.995508 9 1 0 -0.054141 -3.162086 -0.042689 10 6 0 -0.314459 0.080568 0.043149 11 7 0 0.136118 -1.132229 -0.003094 12 7 0 0.727645 0.780000 0.000487 13 17 0 -2.622328 2.131831 0.185294 14 6 0 0.703628 2.211602 -0.048087 15 1 0 0.253947 2.562355 -0.987695 16 1 0 0.134796 2.567121 0.826097 17 1 0 1.752110 2.634043 -0.024680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.239707 0.000000 3 H 3.326459 3.231464 0.000000 4 H 1.059888 2.102553 4.298626 0.000000 5 H 2.071791 1.063120 4.174611 2.605842 0.000000 6 C 2.531962 3.468397 2.855989 2.860655 4.487289 7 H 3.156533 3.992002 2.804812 3.540770 5.024831 8 H 3.236205 4.016146 2.922794 3.623676 5.026837 9 H 2.545221 3.707350 3.880675 2.432155 4.608998 10 C 2.251646 2.189726 1.090150 3.253084 3.186989 11 N 1.413931 2.076172 2.191246 2.199464 3.126949 12 N 2.132516 1.383572 2.065408 3.181591 2.158037 13 Cl 5.328875 4.977263 2.087959 6.339661 5.743967 14 C 3.504396 2.498347 2.648453 4.521237 2.802947 15 H 4.110442 3.183402 2.798563 5.126026 3.503133 16 H 4.077115 3.205948 2.631967 5.098260 3.575490 17 H 3.828614 2.632420 3.737383 4.730134 2.478801 6 7 8 9 10 6 C 0.000000 7 H 1.104408 0.000000 8 H 1.110087 1.844608 0.000000 9 H 1.106311 1.848812 1.848417 0.000000 10 C 2.405422 2.622907 2.713894 3.254218 0.000000 11 N 1.444184 2.013613 2.070529 2.039138 1.294618 12 N 3.395810 3.723028 3.763962 4.019091 1.255789 13 Cl 4.812690 4.554311 4.687603 5.888388 3.090978 14 C 4.721001 4.939766 4.959736 5.426855 2.363499 15 H 5.033823 5.341892 5.030770 5.810093 2.746815 16 H 5.009018 4.984081 5.320778 5.797783 2.645332 17 H 5.511208 5.802033 5.823415 6.071077 3.285657 11 12 13 14 15 11 N 0.000000 12 N 2.001634 0.000000 13 Cl 4.277687 3.617170 0.000000 14 C 3.391946 1.432627 3.335088 0.000000 15 H 3.825347 2.092292 3.135954 1.099138 0.000000 16 H 3.791141 2.055943 2.863885 1.101890 1.817708 17 H 4.098379 2.118405 4.408176 1.130628 1.782423 16 17 16 H 0.000000 17 H 1.828662 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.349496 0.287807 -0.128305 2 6 0 -1.686147 1.330091 -0.025905 3 1 0 0.821721 -0.707543 0.005809 4 1 0 -3.392494 0.114305 -0.201889 5 1 0 -2.038761 2.332956 -0.013725 6 6 0 -1.649931 -2.136410 0.082899 7 1 0 -1.135246 -2.546380 -0.804085 8 1 0 -1.229732 -2.515628 1.037844 9 1 0 -2.751861 -2.220317 0.031584 10 6 0 -0.165613 -0.245425 -0.000930 11 7 0 -1.369466 -0.721399 0.013975 12 7 0 -0.343854 0.997509 0.017795 13 17 0 2.905857 -0.589922 -0.040205 14 6 0 0.734426 1.938228 0.086929 15 1 0 1.265726 1.852585 1.045308 16 1 0 1.406686 1.740577 -0.763461 17 1 0 0.348204 2.999602 0.035586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5406494 1.0157658 0.7338877 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 434.2236719676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 3.67D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.000784 0.000810 -0.032499 Ang= 3.73 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.721322333 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061367819 -0.132101597 -0.009988130 2 6 0.072076204 0.147281510 0.000119792 3 1 -0.016236208 0.005357241 -0.000487595 4 1 0.000921136 -0.011085723 -0.000622837 5 1 0.005572732 0.010490604 0.001159159 6 6 -0.006360229 -0.009105635 0.004966325 7 1 -0.004034601 -0.016459745 -0.010366947 8 1 0.002868034 -0.008820678 0.012273597 9 1 -0.016644882 0.001364115 -0.000188035 10 6 -0.056203064 -0.023804874 -0.009594049 11 7 -0.004764321 -0.088717224 0.015134407 12 7 0.082539850 0.089683678 -0.005179122 13 17 0.003215961 -0.003552330 0.000338858 14 6 0.021844763 0.049619271 0.002058347 15 1 -0.005115093 -0.001575886 0.009051604 16 1 -0.000374377 0.004302958 -0.011983653 17 1 -0.017938088 -0.012875684 0.003308279 ------------------------------------------------------------------- Cartesian Forces: Max 0.147281510 RMS 0.039700257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186702052 RMS 0.030350540 Search for a local minimum. Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 11 ITU= 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00230 0.01146 0.01349 0.01491 Eigenvalues --- 0.01647 0.01667 0.01734 0.01918 0.02133 Eigenvalues --- 0.04945 0.07192 0.07449 0.07824 0.08174 Eigenvalues --- 0.10077 0.12980 0.15627 0.15830 0.15908 Eigenvalues --- 0.15987 0.16024 0.16179 0.16364 0.19030 Eigenvalues --- 0.22701 0.23717 0.27366 0.30350 0.31916 Eigenvalues --- 0.35025 0.35427 0.35576 0.36796 0.37193 Eigenvalues --- 0.37224 0.37231 0.37234 0.37311 0.39598 Eigenvalues --- 0.40923 0.44516 0.47916 0.60452 0.82813 RFO step: Lambda=-3.20626536D-04 EMin= 2.10289160D-05 Quartic linear search produced a step of -0.99751. Iteration 1 RMS(Cart)= 0.15070589 RMS(Int)= 0.03811205 Iteration 2 RMS(Cart)= 0.05097431 RMS(Int)= 0.00345182 Iteration 3 RMS(Cart)= 0.00329208 RMS(Int)= 0.00108965 Iteration 4 RMS(Cart)= 0.00001279 RMS(Int)= 0.00108960 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34271 0.18670 0.23441 -0.01654 0.21719 2.55990 R2 2.00290 0.00980 0.02668 -0.00005 0.02663 2.02952 R3 2.67194 0.01095 -0.02423 0.00953 -0.01528 2.65666 R4 2.00900 0.00914 0.02013 -0.00026 0.01987 2.02887 R5 2.61457 0.01294 0.02670 0.00935 0.03623 2.65081 R6 2.06009 0.01268 0.05165 0.01298 0.06462 2.12471 R7 3.94567 -0.00476 -0.12350 -0.12732 -0.25083 3.69484 R8 2.08703 -0.00769 -0.02436 -0.00054 -0.02491 2.06212 R9 2.09776 -0.01245 -0.03509 0.00073 -0.03435 2.06341 R10 2.09062 -0.01125 -0.02986 0.00025 -0.02962 2.06101 R11 2.72911 0.04062 0.06895 -0.01108 0.05787 2.78698 R12 2.44647 0.07880 0.10895 -0.00452 0.10475 2.55122 R13 2.37310 0.13374 0.17607 -0.00971 0.16715 2.54025 R14 2.70727 0.03939 0.10981 0.00190 0.11171 2.81899 R15 2.07707 -0.00615 -0.01790 -0.00089 -0.01879 2.05828 R16 2.08227 -0.00793 -0.02290 0.00254 -0.02037 2.06190 R17 2.13658 -0.02138 -0.07479 -0.00490 -0.07969 2.05689 A1 2.30490 -0.00725 -0.02172 0.01100 -0.01107 2.29383 A2 1.79353 0.02656 0.06758 -0.00013 0.06298 1.85651 A3 2.18001 -0.01865 -0.04113 -0.00676 -0.04813 2.13188 A4 2.23517 0.01339 0.04495 0.00929 0.05477 2.28995 A5 1.89614 -0.01155 -0.02928 0.00172 -0.03004 1.86609 A6 2.15098 -0.00177 -0.01478 -0.00994 -0.02417 2.12681 A7 2.64668 -0.00122 -0.02922 0.00760 -0.02163 2.62506 A8 1.96890 -0.01367 -0.05426 -0.00464 -0.05988 1.90903 A9 1.98098 -0.01513 -0.06520 -0.00651 -0.07214 1.90884 A10 1.80789 0.02610 0.10399 0.00625 0.10952 1.91741 A11 1.97254 -0.01211 -0.05681 -0.00855 -0.06579 1.90675 A12 1.87785 0.00817 0.03410 0.01277 0.04616 1.92402 A13 1.83955 0.01440 0.05413 0.00441 0.05811 1.89767 A14 2.32714 -0.02460 -0.02652 0.00890 -0.02069 2.30645 A15 2.15079 -0.01873 -0.03728 -0.00085 -0.04105 2.10974 A16 1.80466 0.04347 0.06436 -0.00442 0.05606 1.86072 A17 2.17674 0.01134 0.02698 -0.01273 0.01460 2.19134 A18 1.96162 -0.02798 -0.04836 0.00817 -0.04251 1.91912 A19 2.14286 0.01686 0.02335 0.00597 0.02963 2.17248 A20 1.95535 -0.02890 -0.04086 0.00597 -0.03553 1.91982 A21 2.18204 0.01020 0.02633 -0.01357 0.01309 2.19513 A22 2.14576 0.01871 0.01456 0.00753 0.02241 2.16818 A23 1.93342 -0.00040 -0.03075 0.00138 -0.03000 1.90342 A24 1.87986 0.01074 0.02156 -0.02026 0.00067 1.88053 A25 1.93598 -0.00820 -0.05409 -0.00069 -0.05488 1.88109 A26 1.94340 -0.00923 -0.08039 -0.02212 -0.10383 1.83957 A27 1.85236 0.00657 0.10291 -0.00340 0.09939 1.95175 A28 1.91958 0.00002 0.03906 0.04614 0.08510 2.00467 D1 -0.03128 0.00373 0.03227 0.01841 0.05175 0.02046 D2 -3.12804 0.00199 -0.01377 -0.00778 -0.02110 3.13405 D3 -3.06931 -0.00278 -0.07296 -0.02575 -0.09934 3.11453 D4 0.11712 -0.00452 -0.11899 -0.05194 -0.17219 -0.05507 D5 3.04507 0.00782 0.09886 0.04379 0.14314 -3.09498 D6 -0.16246 0.01192 0.16446 0.06776 0.23200 0.06954 D7 -0.00280 0.00133 0.00364 0.00247 0.00733 0.00453 D8 3.07286 0.00542 0.06924 0.02644 0.09619 -3.11413 D9 -0.04774 0.00474 0.04887 0.02405 0.07163 0.02388 D10 3.10178 0.00384 0.04148 0.03408 0.07435 -3.10706 D11 3.13606 0.00261 0.00559 -0.00118 0.00461 3.14067 D12 0.00239 0.00172 -0.00180 0.00885 0.00733 0.00972 D13 3.10537 -0.00354 0.01730 -0.23130 -0.21191 2.89345 D14 -0.07977 0.00245 0.06953 -0.09836 -0.03091 -0.11068 D15 2.05706 0.00152 0.03412 0.01850 0.05250 2.10956 D16 -1.01201 -0.00137 -0.03802 -0.00784 -0.04616 -1.05817 D17 -2.13747 0.00273 0.04638 0.02218 0.06887 -2.06860 D18 1.07665 -0.00015 -0.02576 -0.00416 -0.02979 1.04685 D19 -0.02821 0.00046 0.02824 0.02107 0.04940 0.02119 D20 -3.09728 -0.00243 -0.04390 -0.00526 -0.04926 3.13664 D21 -3.04713 -0.00235 -0.08799 0.06129 -0.02587 -3.07299 D22 0.03001 0.00146 -0.02386 0.08390 0.06122 0.09123 D23 0.13191 -0.00665 -0.13321 -0.05302 -0.18634 -0.05444 D24 -3.07415 -0.00284 -0.06908 -0.03040 -0.09926 3.10978 D25 3.11863 0.00032 0.01630 -0.08035 -0.06404 3.05459 D26 -0.03070 0.00115 0.02351 -0.09024 -0.06675 -0.09745 D27 -0.05551 0.00370 0.05563 0.01932 0.07473 0.01921 D28 3.07834 0.00454 0.06284 0.00943 0.07202 -3.13283 D29 1.98999 0.00227 0.10818 -0.35826 -0.25079 1.73920 D30 -2.16395 -0.00240 0.00580 -0.39779 -0.39166 -2.55561 D31 -0.06244 -0.00048 0.03412 -0.35447 -0.32055 -0.38299 D32 -1.14284 0.00150 0.10003 -0.34716 -0.24745 -1.39029 D33 0.98640 -0.00318 -0.00234 -0.38670 -0.38832 0.59808 D34 3.08792 -0.00126 0.02598 -0.34338 -0.31721 2.77071 Item Value Threshold Converged? Maximum Force 0.186702 0.000450 NO RMS Force 0.030351 0.000300 NO Maximum Displacement 0.711767 0.001800 NO RMS Displacement 0.182796 0.001200 NO Predicted change in Energy=-5.067488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524610 -1.221130 -0.053170 2 6 0 1.934425 0.069473 -0.015171 3 1 0 -1.344317 0.533961 0.030149 4 1 0 2.077020 -2.142072 -0.064785 5 1 0 2.918301 0.499055 -0.003510 6 6 0 -0.761987 -2.373815 0.020679 7 1 0 -1.380866 -2.348277 0.919075 8 1 0 -1.404849 -2.391627 -0.861748 9 1 0 -0.143356 -3.271943 0.033035 10 6 0 -0.315778 0.085585 -0.042118 11 7 0 0.119607 -1.192023 -0.014156 12 7 0 0.779243 0.865144 -0.027702 13 17 0 -2.509581 2.081585 0.294602 14 6 0 0.747705 2.356515 -0.038501 15 1 0 0.573711 2.701202 -1.056962 16 1 0 -0.128359 2.674757 0.528739 17 1 0 1.699530 2.711904 0.351971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354639 0.000000 3 H 3.364228 3.311790 0.000000 4 H 1.073977 2.216693 4.344619 0.000000 5 H 2.214470 1.073634 4.262895 2.772555 0.000000 6 C 2.561769 3.638897 2.965528 2.849731 4.668885 7 H 3.264584 4.208263 3.016425 3.601038 5.238444 8 H 3.256622 4.233728 3.059119 3.580620 5.270886 9 H 2.644878 3.935042 3.990892 2.493240 4.857521 10 C 2.257134 2.250421 1.124348 3.269320 3.260631 11 N 1.405845 2.210189 2.263639 2.176378 3.269946 12 N 2.215572 1.402746 2.150009 3.275508 2.170295 13 Cl 5.225281 4.888123 1.955228 6.245426 5.661729 14 C 3.661057 2.576705 2.775423 4.690955 2.857074 15 H 4.158906 3.140521 3.091534 5.167365 3.384719 16 H 4.271868 3.367257 2.512002 5.330836 3.781416 17 H 3.957713 2.678136 3.756596 4.886438 2.551171 6 7 8 9 10 6 C 0.000000 7 H 1.091228 0.000000 8 H 1.091910 1.781512 0.000000 9 H 1.090638 1.780353 1.779595 0.000000 10 C 2.500339 2.825242 2.827445 3.362793 0.000000 11 N 1.474806 2.111697 2.116938 2.097008 1.350047 12 N 3.587281 3.986042 4.009045 4.239147 1.344243 13 Cl 4.793715 4.613853 4.750495 5.858985 2.984991 14 C 4.965752 5.251936 5.277885 5.699004 2.507614 15 H 5.357350 5.763882 5.467149 6.113980 2.943221 16 H 5.113480 5.191532 5.406581 5.967343 2.657971 17 H 5.659802 5.951124 6.095598 6.269321 3.333815 11 12 13 14 15 11 N 0.000000 12 N 2.160380 0.000000 13 Cl 4.210045 3.521359 0.000000 14 C 3.603779 1.491743 3.285796 0.000000 15 H 4.055966 2.114883 3.423060 1.089195 0.000000 16 H 3.912571 2.099539 2.465135 1.091113 1.734373 17 H 4.227394 2.098000 4.256432 1.088458 1.803518 16 17 16 H 0.000000 17 H 1.836792 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.320277 0.391016 -0.043781 2 6 0 -1.553705 1.507086 -0.086244 3 1 0 0.827574 -0.786410 0.106988 4 1 0 -3.385084 0.258176 -0.088139 5 1 0 -1.818915 2.544917 -0.158775 6 6 0 -1.819540 -2.120497 0.021213 7 1 0 -1.367451 -2.630566 -0.830974 8 1 0 -1.489968 -2.598374 0.946028 9 1 0 -2.905655 -2.188258 -0.051264 10 6 0 -0.161056 -0.250969 0.098605 11 7 0 -1.432495 -0.697393 0.016300 12 7 0 -0.218836 1.089851 0.022087 13 17 0 2.776618 -0.760167 -0.046157 14 6 0 0.973928 1.984802 0.062978 15 1 0 1.293122 2.104945 1.097399 16 1 0 1.795162 1.467412 -0.435428 17 1 0 0.691926 2.935159 -0.386510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3148198 1.0492570 0.7294231 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 426.0445961817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.36D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Lowest energy guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004211 0.001877 0.001153 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 0.003497 0.000963 0.033751 Ang= 3.89 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.774390621 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005175148 -0.005959152 0.007988374 2 6 0.000680914 0.008771424 -0.005799898 3 1 0.002296429 -0.002625813 -0.001800291 4 1 0.000349624 0.000228810 0.000678294 5 1 0.000348529 -0.000455995 -0.000639306 6 6 -0.002555734 -0.003148440 -0.000984951 7 1 0.000054261 0.000681552 0.000443807 8 1 0.000189107 0.000818205 -0.000174028 9 1 0.000528427 0.000225699 0.000160365 10 6 -0.000040206 -0.001552660 0.006785454 11 7 0.001502296 -0.005137897 -0.007889286 12 7 0.006609846 0.004680571 -0.000273155 13 17 -0.005425002 0.003929241 0.001682863 14 6 -0.002229753 -0.003198165 -0.002649060 15 1 0.004170271 0.000280868 -0.003016228 16 1 -0.000822710 0.000291889 0.004346009 17 1 -0.000481150 0.002169861 0.001141038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771424 RMS 0.003431407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008315075 RMS 0.002271548 Search for a local minimum. Step number 13 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 DE= -5.43D-04 DEPred=-5.07D-03 R= 1.07D-01 Trust test= 1.07D-01 RLast= 9.64D-01 DXMaxT set to 3.54D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00230 0.01086 0.01336 0.01376 Eigenvalues --- 0.01643 0.01655 0.01748 0.01890 0.02203 Eigenvalues --- 0.03937 0.07092 0.07298 0.07523 0.07575 Eigenvalues --- 0.11779 0.14755 0.15676 0.15732 0.15979 Eigenvalues --- 0.16001 0.16111 0.16364 0.18129 0.22765 Eigenvalues --- 0.23685 0.25074 0.27698 0.31092 0.32019 Eigenvalues --- 0.35036 0.35427 0.35593 0.36749 0.37192 Eigenvalues --- 0.37228 0.37233 0.37242 0.39230 0.40015 Eigenvalues --- 0.40779 0.45916 0.48182 0.63140 1.37473 RFO step: Lambda=-5.95402161D-04 EMin= 1.26678101D-04 Quartic linear search produced a step of -0.06765. Iteration 1 RMS(Cart)= 0.08160360 RMS(Int)= 0.00702286 Iteration 2 RMS(Cart)= 0.00725881 RMS(Int)= 0.00006453 Iteration 3 RMS(Cart)= 0.00004523 RMS(Int)= 0.00005437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55990 0.00832 0.00120 -0.00814 -0.00698 2.55291 R2 2.02952 -0.00002 0.00001 -0.00035 -0.00034 2.02918 R3 2.65666 -0.00184 -0.00061 0.00312 0.00249 2.65915 R4 2.02887 0.00013 0.00002 -0.00024 -0.00022 2.02865 R5 2.65081 -0.00203 -0.00064 0.00299 0.00234 2.65315 R6 2.12471 0.00337 -0.00087 0.00656 0.00569 2.13040 R7 3.69484 0.00657 0.00859 -0.03975 -0.03116 3.66368 R8 2.06212 0.00035 0.00003 0.00020 0.00023 2.06235 R9 2.06341 0.00002 -0.00006 0.00083 0.00078 2.06419 R10 2.06101 0.00012 -0.00002 0.00068 0.00066 2.06166 R11 2.78698 0.00219 0.00076 -0.00536 -0.00460 2.78238 R12 2.55122 0.00349 0.00030 -0.00211 -0.00177 2.54945 R13 2.54025 0.00686 0.00063 -0.00526 -0.00459 2.53566 R14 2.81899 -0.00047 -0.00011 -0.00218 -0.00229 2.81669 R15 2.05828 0.00224 0.00006 0.00193 0.00198 2.06026 R16 2.06190 0.00300 -0.00018 0.00477 0.00460 2.06650 R17 2.05689 0.00070 0.00032 -0.00114 -0.00083 2.05606 A1 2.29383 -0.00112 -0.00072 0.00305 0.00233 2.29616 A2 1.85651 0.00156 0.00032 -0.00238 -0.00212 1.85439 A3 2.13188 -0.00034 0.00047 -0.00147 -0.00100 2.13088 A4 2.28995 -0.00066 -0.00066 0.00316 0.00251 2.29245 A5 1.86609 0.00020 0.00005 -0.00073 -0.00073 1.86537 A6 2.12681 0.00049 0.00063 -0.00272 -0.00209 2.12473 A7 2.62506 0.00691 -0.00052 0.01052 0.01000 2.63506 A8 1.90903 0.00070 0.00037 -0.00135 -0.00097 1.90805 A9 1.90884 0.00063 0.00046 -0.00156 -0.00111 1.90773 A10 1.91741 -0.00083 -0.00036 0.00085 0.00050 1.91790 A11 1.90675 0.00085 0.00060 -0.00275 -0.00216 1.90460 A12 1.92402 -0.00093 -0.00081 0.00367 0.00286 1.92687 A13 1.89767 -0.00041 -0.00026 0.00110 0.00084 1.89851 A14 2.30645 -0.00478 -0.00040 -0.00228 -0.00295 2.30350 A15 2.10974 0.00285 0.00025 0.00044 0.00038 2.11012 A16 1.86072 0.00205 0.00057 -0.00415 -0.00372 1.85700 A17 2.19134 0.00197 0.00084 -0.00339 -0.00258 2.18876 A18 1.91912 -0.00170 -0.00040 0.00229 0.00192 1.92104 A19 2.17248 -0.00024 -0.00042 0.00090 0.00046 2.17294 A20 1.91982 -0.00185 -0.00037 0.00288 0.00257 1.92240 A21 2.19513 0.00074 0.00090 -0.00362 -0.00275 2.19238 A22 2.16818 0.00111 -0.00053 0.00069 0.00013 2.16831 A23 1.90342 -0.00059 -0.00006 -0.00038 -0.00045 1.90297 A24 1.88053 -0.00099 0.00142 -0.01585 -0.01444 1.86609 A25 1.88109 0.00223 0.00004 0.00450 0.00456 1.88565 A26 1.83957 0.00334 0.00157 -0.00543 -0.00390 1.83567 A27 1.95175 -0.00184 0.00026 -0.00585 -0.00560 1.94615 A28 2.00467 -0.00217 -0.00311 0.02167 0.01858 2.02326 D1 0.02046 -0.00091 -0.00131 0.00881 0.00750 0.02796 D2 3.13405 0.00038 0.00049 -0.00387 -0.00336 3.13069 D3 3.11453 0.00153 0.00177 -0.01105 -0.00926 3.10528 D4 -0.05507 0.00282 0.00358 -0.02373 -0.02011 -0.07518 D5 -3.09498 -0.00236 -0.00298 0.01949 0.01649 -3.07849 D6 0.06954 -0.00363 -0.00454 0.02902 0.02448 0.09402 D7 0.00453 -0.00023 -0.00025 0.00206 0.00181 0.00635 D8 -3.11413 -0.00150 -0.00181 0.01159 0.00980 -3.10433 D9 0.02388 -0.00141 -0.00153 0.01157 0.01004 0.03392 D10 -3.10706 -0.00123 -0.00222 0.01617 0.01394 -3.09312 D11 3.14067 -0.00029 0.00007 0.00046 0.00055 3.14121 D12 0.00972 -0.00011 -0.00062 0.00505 0.00444 0.01417 D13 2.89345 -0.00014 0.01551 -0.13719 -0.12168 2.77177 D14 -0.11068 -0.00171 0.00681 -0.07146 -0.06466 -0.17533 D15 2.10956 -0.00061 -0.00124 0.01066 0.00942 2.11899 D16 -1.05817 0.00082 0.00054 -0.00021 0.00033 -1.05784 D17 -2.06860 -0.00086 -0.00151 0.01187 0.01036 -2.05823 D18 1.04685 0.00057 0.00027 0.00101 0.00127 1.04812 D19 0.02119 -0.00064 -0.00143 0.01139 0.00997 0.03116 D20 3.13664 0.00080 0.00036 0.00052 0.00087 3.13751 D21 -3.07299 0.00115 -0.00422 0.03694 0.03264 -3.04035 D22 0.09123 -0.00013 -0.00576 0.04641 0.04059 0.13181 D23 -0.05444 0.00269 0.00357 -0.02164 -0.01806 -0.07249 D24 3.10978 0.00141 0.00203 -0.01216 -0.01011 3.09967 D25 3.05459 -0.00018 0.00544 -0.04433 -0.03896 3.01563 D26 -0.09745 -0.00036 0.00611 -0.04887 -0.04282 -0.14027 D27 0.01921 -0.00087 -0.00128 0.00642 0.00514 0.02436 D28 -3.13283 -0.00104 -0.00061 0.00188 0.00129 -3.13154 D29 1.73920 -0.00241 0.02430 -0.21452 -0.19023 1.54897 D30 -2.55561 0.00070 0.02689 -0.22932 -0.20240 -2.75801 D31 -0.38299 -0.00118 0.02400 -0.20993 -0.18593 -0.56892 D32 -1.39029 -0.00219 0.02352 -0.20931 -0.18581 -1.57610 D33 0.59808 0.00092 0.02611 -0.22411 -0.19798 0.40010 D34 2.77071 -0.00096 0.02322 -0.20471 -0.18151 2.58920 Item Value Threshold Converged? Maximum Force 0.008315 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.386134 0.001800 NO RMS Displacement 0.081962 0.001200 NO Predicted change in Energy=-2.959542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522918 -1.217923 -0.074540 2 6 0 1.933024 0.068261 -0.023650 3 1 0 -1.346527 0.540396 0.049366 4 1 0 2.071986 -2.140580 -0.090989 5 1 0 2.916183 0.499102 -0.009037 6 6 0 -0.762172 -2.365373 0.027942 7 1 0 -1.378229 -2.332869 0.928199 8 1 0 -1.408985 -2.394302 -0.851809 9 1 0 -0.143553 -3.263824 0.046478 10 6 0 -0.318114 0.091003 -0.057177 11 7 0 0.117186 -1.185413 -0.020092 12 7 0 0.777478 0.865511 -0.040292 13 17 0 -2.507920 2.043215 0.438470 14 6 0 0.751277 2.355714 -0.057233 15 1 0 0.774356 2.699972 -1.091441 16 1 0 -0.226931 2.661171 0.324406 17 1 0 1.613083 2.714232 0.501825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350943 0.000000 3 H 3.367604 3.314166 0.000000 4 H 1.073797 2.214232 4.346672 0.000000 5 H 2.212160 1.073517 4.263310 2.772599 0.000000 6 C 2.559058 3.631710 2.964021 2.845545 4.662282 7 H 3.265769 4.199505 3.004830 3.602735 5.228809 8 H 3.253317 4.233094 3.070582 3.572167 5.271539 9 H 2.641492 3.926815 3.989893 2.487807 4.850224 10 C 2.258980 2.251503 1.127359 3.270120 3.260297 11 N 1.407162 2.206576 2.264000 2.176835 3.266818 12 N 2.213042 1.403984 2.150613 3.273363 2.170090 13 Cl 5.210169 4.882211 1.938737 6.225754 5.657335 14 C 3.656038 2.574897 2.776243 4.686371 2.852394 15 H 4.116350 3.067343 3.234710 5.110351 3.256202 16 H 4.274167 3.392599 2.413882 5.339886 3.829477 17 H 3.975194 2.716551 3.699942 4.912353 2.620277 6 7 8 9 10 6 C 0.000000 7 H 1.091350 0.000000 8 H 1.092322 1.781334 0.000000 9 H 1.090985 1.780038 1.778850 0.000000 10 C 2.497642 2.823113 2.828106 3.360964 0.000000 11 N 1.472373 2.110018 2.117159 2.095759 1.349111 12 N 3.579635 3.976768 4.008187 4.231694 1.341816 13 Cl 4.759393 4.546004 4.750162 5.823105 2.975239 14 C 4.958472 5.242966 5.278328 5.691282 2.504499 15 H 5.410328 5.834557 5.547614 6.140380 3.011629 16 H 5.063646 5.160473 5.323395 5.932095 2.599938 17 H 5.627503 5.882429 6.087885 6.247420 3.305047 11 12 13 14 15 11 N 0.000000 12 N 2.154689 0.000000 13 Cl 4.186347 3.522789 0.000000 14 C 3.597643 1.490530 3.311457 0.000000 15 H 4.083611 2.114277 3.680393 1.090244 0.000000 16 H 3.877280 2.089554 2.365965 1.093546 1.734562 17 H 4.209197 2.099975 4.175757 1.088021 1.800601 16 17 16 H 0.000000 17 H 1.849310 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.317856 0.368951 -0.068896 2 6 0 -1.566402 1.490140 -0.126343 3 1 0 0.844741 -0.766088 0.155650 4 1 0 -3.378961 0.218381 -0.135416 5 1 0 -1.840247 2.522830 -0.231220 6 6 0 -1.783296 -2.131489 0.035140 7 1 0 -1.297110 -2.647063 -0.794832 8 1 0 -1.480494 -2.595920 0.976299 9 1 0 -2.865711 -2.215100 -0.072728 10 6 0 -0.153323 -0.242048 0.141983 11 7 0 -1.414644 -0.706056 0.024227 12 7 0 -0.229136 1.093162 0.032719 13 17 0 2.770433 -0.751398 -0.068400 14 6 0 0.946336 2.007606 0.093816 15 1 0 1.110284 2.307192 1.129191 16 1 0 1.825009 1.414831 -0.175249 17 1 0 0.738838 2.865997 -0.541716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2988596 1.0577156 0.7330330 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 426.5266391509 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.31D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002481 0.001051 -0.004195 Ang= 0.57 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.774529237 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006754999 -0.008442091 0.010738395 2 6 0.001573681 0.012068888 -0.007755625 3 1 0.003204259 -0.003444195 -0.002655345 4 1 0.000390783 0.000098464 0.000903232 5 1 0.000503944 -0.000480718 -0.000892965 6 6 -0.003437911 -0.004476210 -0.001300899 7 1 0.000085561 0.000747280 0.000417481 8 1 0.000275909 0.000915925 -0.000039545 9 1 0.000463173 0.000386442 0.000233036 10 6 -0.000661413 -0.002108221 0.009151059 11 7 0.001396948 -0.007068863 -0.010663073 12 7 0.009464612 0.006874414 -0.000614444 13 17 -0.007163836 0.004847907 0.001999692 14 6 -0.002778607 -0.003542193 -0.006807314 15 1 0.006038535 -0.000270168 -0.002870844 16 1 -0.000746440 0.000853657 0.008039761 17 1 -0.001854200 0.003039681 0.002117396 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068888 RMS 0.004794425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011946542 RMS 0.003196285 Search for a local minimum. Step number 14 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.39D-04 DEPred=-2.96D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 4.98D-01 DXMaxT set to 3.54D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.01088 0.01342 0.01354 Eigenvalues --- 0.01644 0.01657 0.01847 0.01885 0.01942 Eigenvalues --- 0.03893 0.06101 0.07093 0.07325 0.07553 Eigenvalues --- 0.08976 0.12415 0.15332 0.15741 0.15972 Eigenvalues --- 0.15999 0.16108 0.16278 0.16425 0.18783 Eigenvalues --- 0.22775 0.23719 0.27260 0.30195 0.31866 Eigenvalues --- 0.35044 0.35426 0.35570 0.36513 0.37015 Eigenvalues --- 0.37195 0.37230 0.37232 0.37247 0.39962 Eigenvalues --- 0.40779 0.44365 0.47882 0.58765 0.81129 RFO step: Lambda=-5.59829963D-03 EMin= 1.78168921D-03 Quartic linear search produced a step of -0.32033. Iteration 1 RMS(Cart)= 0.06562504 RMS(Int)= 0.00174434 Iteration 2 RMS(Cart)= 0.00316506 RMS(Int)= 0.00037572 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00037564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55291 0.01195 0.00224 0.01215 0.01448 2.56739 R2 2.02918 0.00010 0.00011 -0.00238 -0.00227 2.02691 R3 2.65915 -0.00207 -0.00080 -0.01200 -0.01290 2.64625 R4 2.02865 0.00026 0.00007 -0.00055 -0.00048 2.02817 R5 2.65315 -0.00223 -0.00075 -0.01593 -0.01655 2.63659 R6 2.13040 0.00411 -0.00182 -0.00086 -0.00268 2.12771 R7 3.66368 0.00845 0.00998 0.20386 0.21384 3.87753 R8 2.06235 0.00032 -0.00007 0.00359 0.00352 2.06587 R9 2.06419 -0.00016 -0.00025 0.00301 0.00276 2.06695 R10 2.06166 -0.00005 -0.00021 0.00387 0.00366 2.06532 R11 2.78238 0.00348 0.00147 0.00454 0.00601 2.78839 R12 2.54945 0.00503 0.00057 0.00266 0.00309 2.55254 R13 2.53566 0.01036 0.00147 -0.00099 0.00050 2.53616 R14 2.81669 0.00006 0.00073 -0.02424 -0.02351 2.79319 R15 2.06026 0.00277 -0.00064 0.01922 0.01859 2.07885 R16 2.06650 0.00371 -0.00147 0.02755 0.02608 2.09258 R17 2.05606 0.00062 0.00026 0.01000 0.01027 2.06633 A1 2.29616 -0.00140 -0.00075 -0.01941 -0.02025 2.27592 A2 1.85439 0.00236 0.00068 0.00585 0.00566 1.86005 A3 2.13088 -0.00077 0.00032 0.01597 0.01624 2.14712 A4 2.29245 -0.00077 -0.00080 -0.01568 -0.01638 2.27607 A5 1.86537 0.00027 0.00023 -0.00045 -0.00058 1.86479 A6 2.12473 0.00056 0.00067 0.01663 0.01743 2.14216 A7 2.63506 0.00957 -0.00320 0.05491 0.05171 2.68677 A8 1.90805 0.00075 0.00031 0.01272 0.01278 1.92084 A9 1.90773 0.00066 0.00035 0.01660 0.01690 1.92463 A10 1.91790 -0.00092 -0.00016 -0.01578 -0.01609 1.90181 A11 1.90460 0.00095 0.00069 0.01631 0.01690 1.92150 A12 1.92687 -0.00101 -0.00092 -0.02130 -0.02239 1.90449 A13 1.89851 -0.00041 -0.00027 -0.00807 -0.00842 1.89009 A14 2.30350 -0.00664 0.00094 -0.03360 -0.03248 2.27102 A15 2.11012 0.00393 -0.00012 0.02794 0.02830 2.13842 A16 1.85700 0.00302 0.00119 0.00729 0.00790 1.86490 A17 2.18876 0.00246 0.00083 0.02417 0.02516 2.21392 A18 1.92104 -0.00240 -0.00061 -0.00528 -0.00682 1.91422 A19 2.17294 -0.00001 -0.00015 -0.01794 -0.01791 2.15503 A20 1.92240 -0.00276 -0.00082 -0.00068 -0.00189 1.92050 A21 2.19238 0.00099 0.00088 0.02599 0.02706 2.21944 A22 2.16831 0.00176 -0.00004 -0.02527 -0.02511 2.14320 A23 1.90297 -0.00130 0.00014 -0.00610 -0.00585 1.89713 A24 1.86609 -0.00064 0.00463 -0.03764 -0.03282 1.83328 A25 1.88565 0.00294 -0.00146 0.03909 0.03782 1.92347 A26 1.83567 0.00554 0.00125 0.05481 0.05618 1.89185 A27 1.94615 -0.00178 0.00179 -0.03426 -0.03236 1.91380 A28 2.02326 -0.00471 -0.00595 -0.01694 -0.02262 2.00063 D1 0.02796 -0.00144 -0.00240 -0.01504 -0.01658 0.01138 D2 3.13069 0.00058 0.00108 0.00059 0.00263 3.13332 D3 3.10528 0.00199 0.00296 0.02977 0.03290 3.13818 D4 -0.07518 0.00400 0.00644 0.04540 0.05211 -0.02306 D5 -3.07849 -0.00344 -0.00528 -0.03736 -0.04206 -3.12055 D6 0.09402 -0.00499 -0.00784 -0.06993 -0.07756 0.01646 D7 0.00635 -0.00046 -0.00058 0.00065 0.00126 0.00761 D8 -3.10433 -0.00201 -0.00314 -0.03192 -0.03424 -3.13857 D9 0.03392 -0.00231 -0.00322 -0.00824 -0.01136 0.02256 D10 -3.09312 -0.00208 -0.00446 -0.01155 -0.01600 -3.10913 D11 3.14121 -0.00057 -0.00017 0.00472 0.00515 -3.13682 D12 0.01417 -0.00034 -0.00142 0.00141 0.00051 0.01468 D13 2.77177 0.00074 0.03898 -0.11007 -0.07109 2.70068 D14 -0.17533 -0.00211 0.02071 -0.12419 -0.10347 -0.27881 D15 2.11899 -0.00074 -0.00302 -0.01010 -0.01319 2.10580 D16 -1.05784 0.00100 -0.00011 0.02741 0.02722 -1.03062 D17 -2.05823 -0.00105 -0.00332 -0.01812 -0.02138 -2.07961 D18 1.04812 0.00069 -0.00041 0.01938 0.01903 1.06716 D19 0.03116 -0.00074 -0.00319 -0.01600 -0.01918 0.01198 D20 3.13751 0.00100 -0.00028 0.02150 0.02124 -3.12444 D21 -3.04035 0.00066 -0.01045 0.04895 0.03888 -3.00147 D22 0.13181 -0.00093 -0.01300 0.01582 0.00391 0.13572 D23 -0.07249 0.00346 0.00578 0.06409 0.06994 -0.00256 D24 3.09967 0.00187 0.00324 0.03097 0.03496 3.13464 D25 3.01563 0.00031 0.01248 -0.02888 -0.01556 3.00007 D26 -0.14027 0.00008 0.01372 -0.02511 -0.01065 -0.15092 D27 0.02436 -0.00085 -0.00165 -0.03484 -0.03657 -0.01221 D28 -3.13154 -0.00108 -0.00041 -0.03107 -0.03165 3.11999 D29 1.54897 -0.00282 0.06094 -0.14834 -0.08739 1.46158 D30 -2.75801 0.00266 0.06484 -0.10665 -0.04176 -2.79978 D31 -0.56892 -0.00166 0.05956 -0.12675 -0.06726 -0.63617 D32 -1.57610 -0.00253 0.05952 -0.15238 -0.09284 -1.66895 D33 0.40010 0.00295 0.06342 -0.11069 -0.04721 0.35289 D34 2.58920 -0.00137 0.05814 -0.13079 -0.07271 2.51649 Item Value Threshold Converged? Maximum Force 0.011947 0.000450 NO RMS Force 0.003196 0.000300 NO Maximum Displacement 0.288266 0.001800 NO RMS Displacement 0.067654 0.001200 NO Predicted change in Energy=-3.414775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535740 -1.225250 -0.031849 2 6 0 1.958467 0.065911 -0.029548 3 1 0 -1.319420 0.522213 0.086352 4 1 0 2.095685 -2.140073 -0.026989 5 1 0 2.951590 0.472841 -0.031632 6 6 0 -0.780481 -2.343433 0.003693 7 1 0 -1.407958 -2.279215 0.896586 8 1 0 -1.403923 -2.326904 -0.894868 9 1 0 -0.180268 -3.256478 0.027511 10 6 0 -0.284295 0.096373 -0.035766 11 7 0 0.135952 -1.187269 -0.022593 12 7 0 0.815356 0.865623 -0.049775 13 17 0 -2.660464 1.994128 0.581690 14 6 0 0.759128 2.341991 -0.093697 15 1 0 0.855895 2.667614 -1.140016 16 1 0 -0.257470 2.601475 0.260440 17 1 0 1.571528 2.768747 0.500888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358603 0.000000 3 H 3.349558 3.311523 0.000000 4 H 1.072596 2.210250 4.331692 0.000000 5 H 2.210915 1.073261 4.272924 2.749530 0.000000 6 C 2.572251 3.647997 2.917056 2.883510 4.675575 7 H 3.261624 4.205967 2.917588 3.625998 5.238421 8 H 3.255774 4.216635 3.014532 3.610454 5.249214 9 H 2.659717 3.951672 3.947105 2.535605 4.870303 10 C 2.249273 2.242978 1.125938 3.265896 3.257713 11 N 1.400334 2.211803 2.247734 2.179084 3.268618 12 N 2.211567 1.395224 2.166502 3.267105 2.172119 13 Cl 5.324373 5.042435 2.051899 6.331118 5.846847 14 C 3.651323 2.573532 2.768460 4.677578 2.881746 15 H 4.104219 3.036060 3.292221 5.088198 3.230708 16 H 4.236138 3.379875 2.341234 5.301154 3.861924 17 H 4.029529 2.781439 3.684608 4.964867 2.731177 6 7 8 9 10 6 C 0.000000 7 H 1.093211 0.000000 8 H 1.093785 1.792093 0.000000 9 H 1.092920 1.793755 1.792267 0.000000 10 C 2.490063 2.788426 2.804264 3.355061 0.000000 11 N 1.475553 2.102592 2.104958 2.093832 1.350747 12 N 3.584355 3.965947 3.978897 4.241340 1.342079 13 Cl 4.762652 4.464235 4.736078 5.833297 3.103047 14 C 4.932858 5.199276 5.207615 5.678029 2.476871 15 H 5.394107 5.808949 5.487448 6.126305 3.021701 16 H 4.979114 5.054646 5.190185 5.863091 2.522696 17 H 5.649206 5.875018 6.063588 6.292552 3.297523 11 12 13 14 15 11 N 0.000000 12 N 2.162567 0.000000 13 Cl 4.278596 3.708584 0.000000 14 C 3.584562 1.478091 3.502965 0.000000 15 H 4.077631 2.106523 3.972736 1.100080 0.000000 16 H 3.819617 2.064067 2.499290 1.107347 1.790317 17 H 4.240869 2.120590 4.303059 1.093455 1.793021 16 17 16 H 0.000000 17 H 1.852304 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.360734 0.199166 -0.141763 2 6 0 -1.716315 1.395149 -0.153962 3 1 0 0.862226 -0.656624 0.173970 4 1 0 -3.402764 -0.030188 -0.251464 5 1 0 -2.100024 2.391081 -0.266993 6 6 0 -1.584428 -2.242587 0.085542 7 1 0 -1.007310 -2.712457 -0.715249 8 1 0 -1.250704 -2.616733 1.057657 9 1 0 -2.650456 -2.443066 -0.048126 10 6 0 -0.165370 -0.197321 0.145302 11 7 0 -1.377523 -0.782570 0.032664 12 7 0 -0.361443 1.126402 0.042879 13 17 0 2.896903 -0.639643 -0.090780 14 6 0 0.738080 2.108903 0.145321 15 1 0 0.786810 2.476934 1.180867 16 1 0 1.659605 1.531723 -0.064139 17 1 0 0.560628 2.946590 -0.534705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2300473 1.0179996 0.7086382 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6328674015 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.38D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 0.002825 0.001243 -0.034777 Ang= 4.00 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.776662238 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001099403 -0.003240721 0.002391050 2 6 0.003297784 0.002111439 -0.004105184 3 1 0.003113964 -0.000068936 -0.002111178 4 1 -0.000349188 -0.001488461 0.000309925 5 1 0.000204932 0.000732201 -0.000252151 6 6 -0.000448330 -0.002321593 -0.000297314 7 1 0.000019141 -0.001400813 -0.001367555 8 1 0.000264831 -0.001315010 0.001770718 9 1 -0.001984369 0.000792031 0.000173889 10 6 -0.006595880 -0.001922490 0.002733347 11 7 -0.000333636 -0.000300752 -0.001207252 12 7 0.005885809 0.002156322 0.002164499 13 17 0.003436408 -0.001257994 -0.000515061 14 6 -0.006882039 0.005684010 -0.007187622 15 1 0.000682790 -0.000764367 0.003966056 16 1 0.004980990 0.004097629 0.001478153 17 1 -0.004193804 -0.001492496 0.002055681 ------------------------------------------------------------------- Cartesian Forces: Max 0.007187622 RMS 0.002855321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007712540 RMS 0.002582462 Search for a local minimum. Step number 15 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.13D-03 DEPred=-3.41D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.9543D-01 1.1118D+00 Trust test= 6.25D-01 RLast= 3.71D-01 DXMaxT set to 5.95D-01 ITU= 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00233 0.01093 0.01337 0.01414 Eigenvalues --- 0.01642 0.01653 0.01834 0.01874 0.02217 Eigenvalues --- 0.03691 0.06752 0.07310 0.07442 0.07495 Eigenvalues --- 0.08229 0.12754 0.15574 0.15947 0.15989 Eigenvalues --- 0.16007 0.16102 0.16351 0.17418 0.18969 Eigenvalues --- 0.22833 0.23729 0.27387 0.30634 0.32185 Eigenvalues --- 0.35356 0.35428 0.35706 0.36756 0.37154 Eigenvalues --- 0.37199 0.37230 0.37235 0.37906 0.40005 Eigenvalues --- 0.40855 0.44268 0.47857 0.62576 0.75701 RFO step: Lambda=-1.56636196D-03 EMin= 1.92609829D-03 Quartic linear search produced a step of -0.21449. Iteration 1 RMS(Cart)= 0.03854515 RMS(Int)= 0.00068507 Iteration 2 RMS(Cart)= 0.00081166 RMS(Int)= 0.00012155 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00012155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56739 0.00685 -0.00310 0.00627 0.00318 2.57057 R2 2.02691 0.00109 0.00049 0.00169 0.00217 2.02909 R3 2.64625 0.00123 0.00277 -0.00037 0.00247 2.64872 R4 2.02817 0.00047 0.00010 0.00069 0.00080 2.02897 R5 2.63659 0.00259 0.00355 0.00314 0.00663 2.64322 R6 2.12771 -0.00681 0.00058 -0.00712 -0.00654 2.12117 R7 3.87753 -0.00327 -0.04587 0.00662 -0.03924 3.83828 R8 2.06587 -0.00121 -0.00075 -0.00162 -0.00237 2.06350 R9 2.06695 -0.00163 -0.00059 -0.00290 -0.00349 2.06346 R10 2.06532 -0.00175 -0.00078 -0.00299 -0.00377 2.06155 R11 2.78839 0.00467 -0.00129 0.00977 0.00848 2.79687 R12 2.55254 0.00244 -0.00066 0.00203 0.00139 2.55394 R13 2.53616 0.00458 -0.00011 0.00684 0.00668 2.54284 R14 2.79319 0.00771 0.00504 0.01031 0.01535 2.80854 R15 2.07885 -0.00394 -0.00399 -0.00316 -0.00715 2.07170 R16 2.09258 -0.00314 -0.00559 0.00066 -0.00493 2.08765 R17 2.06633 -0.00258 -0.00220 -0.00465 -0.00685 2.05948 A1 2.27592 0.00047 0.00434 0.00152 0.00591 2.28182 A2 1.86005 0.00124 -0.00121 0.00241 0.00129 1.86134 A3 2.14712 -0.00171 -0.00348 -0.00367 -0.00711 2.14001 A4 2.27607 0.00069 0.00351 -0.00118 0.00224 2.27831 A5 1.86479 -0.00012 0.00012 0.00150 0.00139 1.86618 A6 2.14216 -0.00055 -0.00374 0.00030 -0.00353 2.13863 A7 2.68677 -0.00663 -0.01109 -0.00614 -0.01723 2.66954 A8 1.92084 -0.00154 -0.00274 -0.00181 -0.00453 1.91630 A9 1.92463 -0.00151 -0.00362 -0.00250 -0.00612 1.91851 A10 1.90181 0.00169 0.00345 0.00398 0.00745 1.90926 A11 1.92150 -0.00136 -0.00362 -0.00107 -0.00468 1.91682 A12 1.90449 0.00171 0.00480 0.00167 0.00649 1.91098 A13 1.89009 0.00113 0.00181 -0.00014 0.00168 1.89176 A14 2.27102 0.00279 0.00697 -0.00391 0.00315 2.27418 A15 2.13842 -0.00616 -0.00607 -0.00083 -0.00688 2.13154 A16 1.86490 0.00336 -0.00169 0.00552 0.00377 1.86867 A17 2.21392 -0.00066 -0.00540 -0.00044 -0.00581 2.20811 A18 1.91422 -0.00200 0.00146 -0.00298 -0.00144 1.91278 A19 2.15503 0.00266 0.00384 0.00340 0.00726 2.16229 A20 1.92050 -0.00244 0.00041 -0.00529 -0.00503 1.91547 A21 2.21944 0.00341 -0.00580 0.00644 0.00072 2.22016 A22 2.14320 -0.00098 0.00539 -0.00114 0.00432 2.14752 A23 1.89713 0.00095 0.00125 0.00629 0.00731 1.90444 A24 1.83328 0.00726 0.00704 0.02372 0.03055 1.86383 A25 1.92347 -0.00300 -0.00811 -0.01452 -0.02263 1.90084 A26 1.89185 -0.00073 -0.01205 0.02801 0.01547 1.90733 A27 1.91380 0.00090 0.00694 0.00039 0.00731 1.92111 A28 2.00063 -0.00494 0.00485 -0.04078 -0.03590 1.96473 D1 0.01138 -0.00037 0.00356 -0.01629 -0.01297 -0.00159 D2 3.13332 0.00069 -0.00056 0.02035 0.01958 -3.13028 D3 3.13818 0.00013 -0.00706 0.00400 -0.00308 3.13511 D4 -0.02306 0.00119 -0.01118 0.04064 0.02948 0.00642 D5 -3.12055 -0.00041 0.00902 -0.01794 -0.00905 -3.12960 D6 0.01646 -0.00069 0.01664 -0.02389 -0.00732 0.00914 D7 0.00761 0.00006 -0.00027 0.00054 -0.00002 0.00759 D8 -3.13857 -0.00022 0.00734 -0.00542 0.00171 -3.13686 D9 0.02256 -0.00141 0.00244 -0.04508 -0.04260 -0.02004 D10 -3.10913 -0.00124 0.00343 -0.04638 -0.04290 3.13116 D11 -3.13682 -0.00043 -0.00110 -0.01193 -0.01318 3.13318 D12 0.01468 -0.00026 -0.00011 -0.01323 -0.01348 0.00119 D13 2.70068 0.00023 0.01525 -0.00503 0.01019 2.71087 D14 -0.27881 0.00003 0.02219 -0.01261 0.00961 -0.26920 D15 2.10580 -0.00021 0.00283 0.01010 0.01295 2.11874 D16 -1.03062 0.00011 -0.00584 0.01684 0.01100 -1.01961 D17 -2.07961 -0.00004 0.00459 0.01129 0.01588 -2.06373 D18 1.06716 0.00028 -0.00408 0.01803 0.01394 1.08110 D19 0.01198 -0.00003 0.00411 0.01089 0.01501 0.02699 D20 -3.12444 0.00029 -0.00455 0.01763 0.01307 -3.11137 D21 -3.00147 0.00037 -0.00834 -0.01014 -0.01860 -3.02007 D22 0.13572 0.00010 -0.00084 -0.01587 -0.01696 0.11876 D23 -0.00256 -0.00016 -0.01500 -0.00380 -0.01888 -0.02143 D24 3.13464 -0.00044 -0.00750 -0.00953 -0.01724 3.11740 D25 3.00007 0.00127 0.00334 0.03528 0.03841 3.03848 D26 -0.15092 0.00114 0.00228 0.03657 0.03868 -0.11224 D27 -0.01221 0.00094 0.00784 0.02990 0.03775 0.02554 D28 3.11999 0.00081 0.00679 0.03119 0.03802 -3.12518 D29 1.46158 -0.00182 0.01875 -0.07948 -0.06092 1.40066 D30 -2.79978 0.00145 0.00896 -0.03228 -0.02309 -2.82287 D31 -0.63617 -0.00170 0.01443 -0.07508 -0.06066 -0.69683 D32 -1.66895 -0.00163 0.01991 -0.08092 -0.06121 -1.73015 D33 0.35289 0.00164 0.01013 -0.03372 -0.02338 0.32951 D34 2.51649 -0.00151 0.01559 -0.07651 -0.06095 2.45554 Item Value Threshold Converged? Maximum Force 0.007713 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.138019 0.001800 NO RMS Displacement 0.038555 0.001200 NO Predicted change in Energy=-9.955646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532034 -1.226135 -0.046625 2 6 0 1.953894 0.066747 -0.076032 3 1 0 -1.322635 0.520495 0.057336 4 1 0 2.088118 -2.144601 -0.035538 5 1 0 2.946015 0.476833 -0.093893 6 6 0 -0.778578 -2.357463 0.024653 7 1 0 -1.410166 -2.287460 0.912663 8 1 0 -1.401538 -2.371877 -0.872029 9 1 0 -0.173470 -3.264082 0.069400 10 6 0 -0.290609 0.092790 -0.051965 11 7 0 0.131008 -1.190956 -0.024668 12 7 0 0.808340 0.869235 -0.063021 13 17 0 -2.624107 2.008589 0.523432 14 6 0 0.751276 2.354323 -0.072408 15 1 0 0.896167 2.712702 -1.098293 16 1 0 -0.259108 2.637035 0.273489 17 1 0 1.538418 2.742120 0.573925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360285 0.000000 3 H 3.348233 3.310485 0.000000 4 H 1.073746 2.215788 4.329503 0.000000 5 H 2.213973 1.073682 4.271551 2.758859 0.000000 6 C 2.573696 3.654222 2.929114 2.875218 4.681867 7 H 3.271572 4.223353 2.936640 3.627325 5.256499 8 H 3.255743 4.223674 3.039039 3.595701 5.255650 9 H 2.659969 3.954902 3.955218 2.525674 4.873632 10 C 2.249805 2.244783 1.122477 3.265659 3.259598 11 N 1.401640 2.215258 2.246969 2.177116 3.272702 12 N 2.216885 1.398732 2.162674 3.274415 2.173612 13 Cl 5.297350 5.008812 2.031132 6.306068 5.809787 14 C 3.664687 2.584436 2.771437 4.693487 2.888306 15 H 4.126109 3.027356 3.326309 5.113080 3.195279 16 H 4.270217 3.409681 2.378561 5.335635 3.882558 17 H 4.016487 2.784364 3.658976 4.955164 2.749334 6 7 8 9 10 6 C 0.000000 7 H 1.091955 0.000000 8 H 1.091937 1.786708 0.000000 9 H 1.090925 1.787261 1.786189 0.000000 10 C 2.499545 2.801696 2.825111 3.361107 0.000000 11 N 1.480040 2.110954 2.112177 2.097476 1.351484 12 N 3.596884 3.979755 4.005354 4.250388 1.345615 13 Cl 4.766253 4.481203 4.757149 5.832052 3.073529 14 C 4.954877 5.214244 5.254614 5.695765 2.490075 15 H 5.456405 5.862144 5.584227 6.183008 3.060585 16 H 5.027601 5.097462 5.263702 5.905266 2.565169 17 H 5.628136 5.839997 6.073474 6.265745 3.279638 11 12 13 14 15 11 N 0.000000 12 N 2.169018 0.000000 13 Cl 4.257718 3.663843 0.000000 14 C 3.599447 1.486213 3.444962 0.000000 15 H 4.120278 2.116098 3.939301 1.096298 0.000000 16 H 3.859353 2.092319 2.459803 1.104738 1.795041 17 H 4.219977 2.108651 4.226965 1.089828 1.791553 16 17 16 H 0.000000 17 H 1.825488 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.352204 0.248952 -0.124993 2 6 0 -1.679448 1.431133 -0.110080 3 1 0 0.848011 -0.687157 0.179938 4 1 0 -3.399958 0.040256 -0.232640 5 1 0 -2.037439 2.439012 -0.203978 6 6 0 -1.645679 -2.219017 0.059024 7 1 0 -1.080200 -2.701643 -0.740770 8 1 0 -1.337124 -2.622564 1.025600 9 1 0 -2.713696 -2.386075 -0.087770 10 6 0 -0.165829 -0.206543 0.146872 11 7 0 -1.392669 -0.761071 0.029081 12 7 0 -0.323133 1.125862 0.043773 13 17 0 2.862971 -0.679186 -0.075743 14 6 0 0.812218 2.083016 0.104294 15 1 0 0.872486 2.505140 1.114268 16 1 0 1.729456 1.503693 -0.104288 17 1 0 0.644226 2.876721 -0.623399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2372076 1.0270579 0.7126437 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.9520335984 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000011 -0.000163 0.010666 Ang= -1.22 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.777769383 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169881 -0.002338432 0.000113384 2 6 0.001809390 0.002624408 0.000960931 3 1 0.002109157 -0.000122271 -0.001288295 4 1 -0.000125403 -0.000342897 -0.000051486 5 1 0.000057949 0.000321456 -0.000045557 6 6 0.000261787 -0.000521149 -0.000288325 7 1 0.000095833 -0.000160926 -0.000390016 8 1 0.000011197 -0.000360335 0.000389930 9 1 -0.000492908 0.000051151 0.000105070 10 6 -0.003650871 -0.001033161 0.005322375 11 7 -0.000625702 -0.000806364 -0.001819050 12 7 0.001392223 0.001120525 -0.002713115 13 17 0.000927321 0.000015064 0.000189001 14 6 -0.002528187 0.002768878 -0.003975327 15 1 0.000217360 -0.000668296 0.002085814 16 1 0.002332940 -0.000828529 -0.000344924 17 1 -0.000622206 0.000280877 0.001749591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322375 RMS 0.001587069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003804410 RMS 0.001024313 Search for a local minimum. Step number 16 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.11D-03 DEPred=-9.96D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.0014D+00 5.6915D-01 Trust test= 1.11D+00 RLast= 1.90D-01 DXMaxT set to 5.95D-01 ITU= 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00233 0.01084 0.01300 0.01394 Eigenvalues --- 0.01641 0.01652 0.01794 0.01974 0.02539 Eigenvalues --- 0.03977 0.06730 0.07217 0.07346 0.07592 Eigenvalues --- 0.07809 0.12744 0.15594 0.15968 0.15995 Eigenvalues --- 0.16070 0.16131 0.16353 0.18168 0.19006 Eigenvalues --- 0.22906 0.23767 0.27337 0.30075 0.31779 Eigenvalues --- 0.35311 0.35452 0.35672 0.36610 0.37161 Eigenvalues --- 0.37227 0.37233 0.37234 0.37682 0.39914 Eigenvalues --- 0.40890 0.44267 0.47476 0.59044 0.71370 RFO step: Lambda=-1.09436827D-03 EMin= 1.61483661D-03 Quartic linear search produced a step of 0.18097. Iteration 1 RMS(Cart)= 0.06897131 RMS(Int)= 0.00586538 Iteration 2 RMS(Cart)= 0.00639218 RMS(Int)= 0.00008638 Iteration 3 RMS(Cart)= 0.00005472 RMS(Int)= 0.00007362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57057 0.00380 0.00058 0.00466 0.00525 2.57581 R2 2.02909 0.00023 0.00039 0.00110 0.00150 2.03058 R3 2.64872 0.00054 0.00045 0.00127 0.00171 2.65043 R4 2.02897 0.00018 0.00014 0.00052 0.00066 2.02963 R5 2.64322 0.00026 0.00120 0.00362 0.00483 2.64805 R6 2.12117 -0.00294 -0.00118 -0.00262 -0.00381 2.11737 R7 3.83828 -0.00054 -0.00710 0.00173 -0.00537 3.83291 R8 2.06350 -0.00038 -0.00043 -0.00136 -0.00179 2.06171 R9 2.06346 -0.00032 -0.00063 -0.00142 -0.00205 2.06141 R10 2.06155 -0.00031 -0.00068 -0.00145 -0.00213 2.05941 R11 2.79687 0.00085 0.00153 0.00205 0.00359 2.80046 R12 2.55394 0.00093 0.00025 0.00116 0.00139 2.55533 R13 2.54284 0.00195 0.00121 0.00515 0.00636 2.54920 R14 2.80854 0.00158 0.00278 0.00751 0.01029 2.81883 R15 2.07170 -0.00214 -0.00129 -0.00498 -0.00628 2.06543 R16 2.08765 -0.00245 -0.00089 -0.00167 -0.00256 2.08509 R17 2.05948 0.00069 -0.00124 -0.00004 -0.00128 2.05819 A1 2.28182 -0.00002 0.00107 0.00287 0.00397 2.28579 A2 1.86134 0.00062 0.00023 0.00290 0.00303 1.86437 A3 2.14001 -0.00060 -0.00129 -0.00575 -0.00700 2.13301 A4 2.27831 0.00058 0.00040 0.00391 0.00431 2.28261 A5 1.86618 -0.00059 0.00025 -0.00106 -0.00093 1.86525 A6 2.13863 0.00002 -0.00064 -0.00265 -0.00330 2.13532 A7 2.66954 -0.00293 -0.00312 -0.00954 -0.01265 2.65689 A8 1.91630 -0.00034 -0.00082 -0.00259 -0.00343 1.91288 A9 1.91851 -0.00032 -0.00111 -0.00344 -0.00455 1.91395 A10 1.90926 0.00007 0.00135 0.00111 0.00245 1.91171 A11 1.91682 -0.00037 -0.00085 -0.00283 -0.00369 1.91313 A12 1.91098 0.00052 0.00117 0.00502 0.00618 1.91715 A13 1.89176 0.00045 0.00030 0.00286 0.00315 1.89491 A14 2.27418 0.00189 0.00057 0.00095 0.00144 2.27562 A15 2.13154 -0.00296 -0.00125 -0.00072 -0.00206 2.12947 A16 1.86867 0.00117 0.00068 0.00367 0.00410 1.87277 A17 2.20811 -0.00018 -0.00105 -0.00299 -0.00400 2.20411 A18 1.91278 -0.00088 -0.00026 -0.00238 -0.00278 1.91000 A19 2.16229 0.00106 0.00131 0.00534 0.00669 2.16898 A20 1.91547 -0.00029 -0.00091 -0.00197 -0.00315 1.91232 A21 2.22016 0.00133 0.00013 0.00249 0.00247 2.22263 A22 2.14752 -0.00103 0.00078 -0.00022 0.00042 2.14794 A23 1.90444 0.00042 0.00132 0.00643 0.00768 1.91212 A24 1.86383 -0.00059 0.00553 -0.01002 -0.00466 1.85916 A25 1.90084 0.00002 -0.00409 -0.00358 -0.00777 1.89307 A26 1.90733 0.00044 0.00280 0.02190 0.02454 1.93186 A27 1.92111 0.00041 0.00132 0.00829 0.00961 1.93071 A28 1.96473 -0.00071 -0.00650 -0.02297 -0.02967 1.93507 D1 -0.00159 0.00015 -0.00235 0.00049 -0.00189 -0.00349 D2 -3.13028 -0.00042 0.00354 -0.01739 -0.01389 3.13902 D3 3.13511 0.00021 -0.00056 0.00615 0.00559 3.14070 D4 0.00642 -0.00036 0.00533 -0.01173 -0.00640 0.00001 D5 -3.12960 -0.00002 -0.00164 -0.00293 -0.00460 -3.13420 D6 0.00914 -0.00028 -0.00132 -0.01453 -0.01583 -0.00669 D7 0.00759 0.00003 0.00000 0.00219 0.00211 0.00970 D8 -3.13686 -0.00023 0.00031 -0.00942 -0.00911 3.13721 D9 -0.02004 0.00090 -0.00771 0.03450 0.02673 0.00669 D10 3.13116 0.00047 -0.00776 -0.00085 -0.00867 3.12249 D11 3.13318 0.00038 -0.00239 0.01832 0.01591 -3.13409 D12 0.00119 -0.00005 -0.00244 -0.01703 -0.01948 -0.01829 D13 2.71087 0.00034 0.00184 -0.04398 -0.04216 2.66871 D14 -0.26920 -0.00059 0.00174 -0.07992 -0.07815 -0.34735 D15 2.11874 -0.00010 0.00234 0.02136 0.02370 2.14244 D16 -1.01961 0.00020 0.00199 0.03454 0.03653 -0.98309 D17 -2.06373 -0.00014 0.00287 0.02196 0.02483 -2.03890 D18 1.08110 0.00015 0.00252 0.03514 0.03767 1.11876 D19 0.02699 -0.00002 0.00272 0.02317 0.02590 0.05288 D20 -3.11137 0.00028 0.00236 0.03636 0.03873 -3.07264 D21 -3.02007 0.00032 -0.00337 0.00413 0.00070 -3.01937 D22 0.11876 0.00007 -0.00307 -0.00712 -0.01027 0.10849 D23 -0.02143 0.00082 -0.00342 0.03565 0.03223 0.01080 D24 3.11740 0.00057 -0.00312 0.02440 0.02126 3.13866 D25 3.03848 -0.00015 0.00695 -0.01467 -0.00774 3.03074 D26 -0.11224 0.00028 0.00700 0.01894 0.02585 -0.08639 D27 0.02554 -0.00104 0.00683 -0.04316 -0.03635 -0.01080 D28 -3.12518 -0.00061 0.00688 -0.00955 -0.00275 -3.12793 D29 1.40066 -0.00023 -0.01102 -0.16282 -0.17388 1.22678 D30 -2.82287 0.00019 -0.00418 -0.13909 -0.14327 -2.96614 D31 -0.69683 -0.00099 -0.01098 -0.17459 -0.18546 -0.88229 D32 -1.73015 -0.00072 -0.01108 -0.20250 -0.21366 -1.94382 D33 0.32951 -0.00030 -0.00423 -0.17878 -0.18305 0.14645 D34 2.45554 -0.00149 -0.01103 -0.21428 -0.22525 2.23029 Item Value Threshold Converged? Maximum Force 0.003804 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.329576 0.001800 NO RMS Displacement 0.071366 0.001200 NO Predicted change in Energy=-6.894335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528181 -1.226500 -0.058368 2 6 0 1.953778 0.067837 -0.097069 3 1 0 -1.320015 0.523376 0.085114 4 1 0 2.078739 -2.149260 -0.052948 5 1 0 2.945188 0.479719 -0.128773 6 6 0 -0.778640 -2.364146 0.029907 7 1 0 -1.421241 -2.287112 0.908217 8 1 0 -1.392899 -2.401142 -0.870802 9 1 0 -0.172815 -3.267551 0.096913 10 6 0 -0.292381 0.093655 -0.036316 11 7 0 0.126428 -1.192035 -0.026186 12 7 0 0.807209 0.873385 -0.087966 13 17 0 -2.591888 2.010259 0.619421 14 6 0 0.748366 2.363856 -0.096959 15 1 0 1.068855 2.736770 -1.073083 16 1 0 -0.302391 2.637595 0.099085 17 1 0 1.400585 2.739589 0.690240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363062 0.000000 3 H 3.345874 3.310352 0.000000 4 H 1.074538 2.221054 4.325919 0.000000 5 H 2.219020 1.074032 4.270786 2.769118 0.000000 6 C 2.573607 3.660160 2.938354 2.866646 4.688245 7 H 3.279981 4.236407 2.930289 3.632176 5.272230 8 H 3.251545 4.230221 3.077645 3.575556 5.260130 9 H 2.661464 3.960409 3.960725 2.518438 4.880052 10 C 2.248942 2.247130 1.120463 3.263918 3.261817 11 N 1.402545 2.220700 2.246603 2.174514 3.278825 12 N 2.220404 1.401289 2.162764 3.279390 2.174302 13 Cl 5.283083 4.994942 2.028291 6.290345 5.793233 14 C 3.674269 2.593207 2.774656 4.705321 2.894306 15 H 4.116811 2.976390 3.456477 5.092527 3.083281 16 H 4.278670 3.425264 2.346418 5.348540 3.905780 17 H 4.038137 2.839742 3.560820 4.991299 2.857200 6 7 8 9 10 6 C 0.000000 7 H 1.091008 0.000000 8 H 1.090853 1.782895 0.000000 9 H 1.089795 1.782707 1.782061 0.000000 10 C 2.506316 2.799021 2.851582 3.365970 0.000000 11 N 1.481938 2.113666 2.117468 2.100587 1.352222 12 N 3.606996 3.993384 4.021920 4.259341 1.348980 13 Cl 4.771877 4.463319 4.808201 5.829254 3.064489 14 C 4.970095 5.229635 5.281009 5.709545 2.498128 15 H 5.536169 5.946891 5.700815 6.241995 3.148636 16 H 5.024840 5.114613 5.245833 5.906568 2.547561 17 H 5.588664 5.768703 6.055371 6.238057 3.224125 11 12 13 14 15 11 N 0.000000 12 N 2.175601 0.000000 13 Cl 4.249793 3.653319 0.000000 14 C 3.610565 1.491659 3.434462 0.000000 15 H 4.173688 2.123939 4.097979 1.092976 0.000000 16 H 3.855600 2.092520 2.430246 1.103385 1.806691 17 H 4.194569 2.107229 4.059159 1.089149 1.794258 16 17 16 H 0.000000 17 H 1.805545 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.344225 0.266377 -0.147791 2 6 0 -1.661309 1.445893 -0.130316 3 1 0 0.841591 -0.695472 0.199043 4 1 0 -3.392120 0.060747 -0.267218 5 1 0 -2.005980 2.457740 -0.234778 6 6 0 -1.674219 -2.208486 0.074919 7 1 0 -1.086671 -2.713436 -0.693268 8 1 0 -1.413070 -2.606907 1.056255 9 1 0 -2.736086 -2.365851 -0.113044 10 6 0 -0.166095 -0.208081 0.149500 11 7 0 -1.398134 -0.753093 0.033114 12 7 0 -0.309454 1.130322 0.060772 13 17 0 2.849613 -0.698669 -0.086968 14 6 0 0.840244 2.078290 0.128589 15 1 0 0.786816 2.652350 1.057135 16 1 0 1.755978 1.463297 0.102667 17 1 0 0.792869 2.740327 -0.734955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2279444 1.0297471 0.7137823 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.7404213214 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.47D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001975 0.001027 0.004594 Ang= 0.59 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778170363 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103668 -0.000996665 -0.000816846 2 6 -0.000531340 0.001282157 -0.000911693 3 1 0.001603527 -0.000310933 -0.000476463 4 1 0.000152371 0.000457694 0.000034570 5 1 -0.000011070 -0.000211097 -0.000118841 6 6 0.000156403 0.000319408 0.000318523 7 1 -0.000101492 0.000458621 0.000280739 8 1 -0.000020238 0.000395806 -0.000568148 9 1 0.000587890 -0.000215205 0.000137080 10 6 -0.001838543 0.000035571 -0.000698712 11 7 0.000298816 0.000647666 0.001240805 12 7 -0.000367530 -0.000974638 0.000682532 13 17 -0.000023385 0.000418552 -0.000505636 14 6 -0.001931745 -0.000924591 -0.000860852 15 1 0.000226944 -0.000931078 0.000354258 16 1 0.001329566 -0.000723220 0.000796333 17 1 0.000573495 0.001271953 0.001112350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931745 RMS 0.000759453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662061 RMS 0.000654809 Search for a local minimum. Step number 17 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -4.01D-04 DEPred=-6.89D-04 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 1.0014D+00 1.4613D+00 Trust test= 5.82D-01 RLast= 4.87D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00261 0.01103 0.01199 0.01395 Eigenvalues --- 0.01641 0.01651 0.01745 0.02003 0.03372 Eigenvalues --- 0.04057 0.06628 0.07170 0.07296 0.07586 Eigenvalues --- 0.07761 0.12781 0.15619 0.15966 0.15995 Eigenvalues --- 0.16065 0.16303 0.16420 0.18191 0.18858 Eigenvalues --- 0.22892 0.23710 0.27283 0.29320 0.32187 Eigenvalues --- 0.35350 0.35475 0.35634 0.36410 0.37069 Eigenvalues --- 0.37186 0.37229 0.37235 0.37345 0.39912 Eigenvalues --- 0.40954 0.44275 0.47275 0.57068 0.72203 RFO step: Lambda=-2.53226408D-04 EMin= 2.07533868D-03 Quartic linear search produced a step of -0.22839. Iteration 1 RMS(Cart)= 0.02684464 RMS(Int)= 0.00027640 Iteration 2 RMS(Cart)= 0.00031674 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57581 -0.00006 -0.00120 0.00640 0.00520 2.58102 R2 2.03058 -0.00031 -0.00034 -0.00034 -0.00068 2.02990 R3 2.65043 0.00004 -0.00039 -0.00181 -0.00219 2.64824 R4 2.02963 -0.00009 -0.00015 -0.00008 -0.00023 2.02939 R5 2.64805 -0.00104 -0.00110 -0.00345 -0.00456 2.64350 R6 2.11737 -0.00151 0.00087 -0.00476 -0.00389 2.11348 R7 3.83291 0.00019 0.00123 0.01665 0.01787 3.85079 R8 2.06171 0.00032 0.00041 0.00033 0.00074 2.06244 R9 2.06141 0.00047 0.00047 0.00061 0.00107 2.06249 R10 2.05941 0.00051 0.00049 0.00080 0.00129 2.06070 R11 2.80046 -0.00113 -0.00082 0.00035 -0.00047 2.79999 R12 2.55533 -0.00068 -0.00032 -0.00018 -0.00050 2.55483 R13 2.54920 -0.00126 -0.00145 0.00118 -0.00028 2.54892 R14 2.81883 -0.00132 -0.00235 0.00051 -0.00184 2.81698 R15 2.06543 -0.00057 0.00143 -0.00446 -0.00303 2.06240 R16 2.08509 -0.00130 0.00058 -0.00620 -0.00562 2.07947 R17 2.05819 0.00159 0.00029 0.00556 0.00585 2.06405 A1 2.28579 -0.00012 -0.00091 -0.00315 -0.00406 2.28173 A2 1.86437 -0.00050 -0.00069 0.00075 0.00006 1.86443 A3 2.13301 0.00062 0.00160 0.00241 0.00400 2.13702 A4 2.28261 -0.00003 -0.00098 -0.00094 -0.00191 2.28070 A5 1.86525 -0.00033 0.00021 -0.00167 -0.00146 1.86378 A6 2.13532 0.00036 0.00075 0.00261 0.00337 2.13870 A7 2.65689 -0.00032 0.00289 -0.00220 0.00069 2.65757 A8 1.91288 0.00044 0.00078 0.00193 0.00271 1.91558 A9 1.91395 0.00042 0.00104 0.00118 0.00222 1.91617 A10 1.91171 -0.00044 -0.00056 -0.00297 -0.00353 1.90818 A11 1.91313 0.00048 0.00084 0.00191 0.00275 1.91588 A12 1.91715 -0.00060 -0.00141 -0.00197 -0.00339 1.91377 A13 1.89491 -0.00031 -0.00072 -0.00010 -0.00082 1.89409 A14 2.27562 0.00166 -0.00033 0.00934 0.00903 2.28465 A15 2.12947 -0.00106 0.00047 -0.00832 -0.00785 2.12162 A16 1.87277 -0.00060 -0.00094 0.00116 0.00021 1.87297 A17 2.20411 0.00005 0.00091 0.00210 0.00299 2.20710 A18 1.91000 0.00044 0.00063 -0.00099 -0.00038 1.90962 A19 2.16898 -0.00049 -0.00153 -0.00097 -0.00252 2.16646 A20 1.91232 0.00101 0.00072 0.00088 0.00162 1.91394 A21 2.22263 -0.00008 -0.00056 0.00370 0.00319 2.22582 A22 2.14794 -0.00092 -0.00010 -0.00476 -0.00480 2.14313 A23 1.91212 -0.00117 -0.00175 -0.00113 -0.00287 1.90925 A24 1.85916 -0.00066 0.00106 -0.00338 -0.00229 1.85688 A25 1.89307 0.00135 0.00178 0.00412 0.00592 1.89899 A26 1.93186 0.00103 -0.00560 0.01094 0.00535 1.93721 A27 1.93071 0.00001 -0.00219 0.00389 0.00170 1.93241 A28 1.93507 -0.00058 0.00678 -0.01474 -0.00791 1.92716 D1 -0.00349 -0.00003 0.00043 0.00127 0.00169 -0.00180 D2 3.13902 0.00029 0.00317 0.00054 0.00369 -3.14047 D3 3.14070 -0.00020 -0.00128 -0.00309 -0.00436 3.13634 D4 0.00001 0.00012 0.00146 -0.00382 -0.00235 -0.00234 D5 -3.13420 0.00011 0.00105 -0.00179 -0.00078 -3.13498 D6 -0.00669 0.00040 0.00362 0.00963 0.01322 0.00653 D7 0.00970 -0.00004 -0.00048 -0.00568 -0.00619 0.00351 D8 3.13721 0.00025 0.00208 0.00574 0.00781 -3.13816 D9 0.00669 -0.00060 -0.00610 -0.00321 -0.00931 -0.00262 D10 3.12249 -0.00043 0.00198 -0.01106 -0.00909 3.11340 D11 -3.13409 -0.00032 -0.00363 -0.00386 -0.00750 -3.14159 D12 -0.01829 -0.00014 0.00445 -0.01172 -0.00728 -0.02557 D13 2.66871 0.00052 0.00963 0.03798 0.04760 2.71632 D14 -0.34735 0.00059 0.01785 0.01234 0.03019 -0.31716 D15 2.14244 0.00031 -0.00541 0.04650 0.04109 2.18353 D16 -0.98309 -0.00002 -0.00834 0.03347 0.02512 -0.95797 D17 -2.03890 0.00021 -0.00567 0.04579 0.04012 -1.99877 D18 1.11876 -0.00013 -0.00860 0.03275 0.02415 1.14291 D19 0.05288 0.00025 -0.00591 0.04688 0.04097 0.09385 D20 -3.07264 -0.00008 -0.00884 0.03384 0.02499 -3.04765 D21 -3.01937 -0.00066 -0.00016 -0.03368 -0.03390 -3.05326 D22 0.10849 -0.00037 0.00235 -0.02251 -0.02024 0.08825 D23 0.01080 -0.00077 -0.00736 -0.01157 -0.01893 -0.00813 D24 3.13866 -0.00049 -0.00486 -0.00041 -0.00527 3.13338 D25 3.03074 0.00095 0.00177 0.03029 0.03198 3.06271 D26 -0.08639 0.00078 -0.00590 0.03760 0.03163 -0.05476 D27 -0.01080 0.00085 0.00830 0.00914 0.01746 0.00665 D28 -3.12793 0.00067 0.00063 0.01644 0.01711 -3.11081 D29 1.22678 0.00003 0.03971 -0.03008 0.00964 1.23642 D30 -2.96614 0.00023 0.03272 -0.01961 0.01313 -2.95301 D31 -0.88229 -0.00010 0.04236 -0.03667 0.00566 -0.87663 D32 -1.94382 0.00025 0.04880 -0.03881 0.00999 -1.93382 D33 0.14645 0.00045 0.04181 -0.02834 0.01348 0.15994 D34 2.23029 0.00012 0.05144 -0.04541 0.00602 2.23631 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.130192 0.001800 NO RMS Displacement 0.026882 0.001200 NO Predicted change in Energy=-1.684592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529232 -1.229400 -0.077206 2 6 0 1.954312 0.068016 -0.115530 3 1 0 -1.314420 0.525914 0.072909 4 1 0 2.084019 -2.149210 -0.081865 5 1 0 2.945641 0.478798 -0.158049 6 6 0 -0.777354 -2.366219 0.042533 7 1 0 -1.432066 -2.269166 0.910335 8 1 0 -1.376852 -2.415953 -0.868142 9 1 0 -0.172321 -3.268667 0.135620 10 6 0 -0.290388 0.089004 -0.033373 11 7 0 0.129366 -1.196084 -0.021100 12 7 0 0.808331 0.869686 -0.085342 13 17 0 -2.587017 2.044070 0.550527 14 6 0 0.741861 2.358850 -0.074780 15 1 0 1.041679 2.741899 -1.051755 16 1 0 -0.303304 2.621467 0.147852 17 1 0 1.404340 2.735292 0.707792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365815 0.000000 3 H 3.345148 3.306023 0.000000 4 H 1.074179 2.221271 4.327774 0.000000 5 H 2.220515 1.073909 4.266577 2.766699 0.000000 6 C 2.574303 3.662306 2.941734 2.872285 4.689887 7 H 3.290233 4.240563 2.920205 3.655366 5.277979 8 H 3.237100 4.222936 3.089346 3.559075 5.250501 9 H 2.664430 3.964732 3.963227 2.528152 4.883791 10 C 2.247471 2.246301 1.118404 3.263397 3.261804 11 N 1.401386 2.222003 2.249140 2.175502 3.279541 12 N 2.219443 1.398879 2.156222 3.277366 2.173977 13 Cl 5.296524 4.997209 2.037749 6.308890 5.793312 14 C 3.673621 2.592223 2.758579 4.703620 2.897960 15 H 4.118090 2.976419 3.424421 5.094125 3.089564 16 H 4.270599 3.418525 2.327942 5.339611 3.903876 17 H 4.043587 2.845117 3.560349 4.994385 2.866540 6 7 8 9 10 6 C 0.000000 7 H 1.091398 0.000000 8 H 1.091421 1.785379 0.000000 9 H 1.090478 1.784977 1.784812 0.000000 10 C 2.504200 2.784776 2.855180 3.363993 0.000000 11 N 1.481690 2.111195 2.115243 2.100280 1.351960 12 N 3.605805 3.982856 4.022838 4.258693 1.348832 13 Cl 4.794121 4.479663 4.834142 5.850477 3.072089 14 C 4.964681 5.207201 5.283665 5.705168 2.493883 15 H 5.531656 5.922836 5.699689 6.245843 3.138368 16 H 5.011271 5.076788 5.249796 5.891603 2.538972 17 H 5.588182 5.755938 6.062502 6.233840 3.228664 11 12 13 14 15 11 N 0.000000 12 N 2.175438 0.000000 13 Cl 4.266626 3.648547 0.000000 14 C 3.607712 1.490684 3.401695 0.000000 15 H 4.171604 2.119808 4.027618 1.091374 0.000000 16 H 3.845705 2.087785 2.389745 1.100411 1.806250 17 H 4.196732 2.113001 4.053820 1.092248 1.796544 16 17 16 H 0.000000 17 H 1.800705 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.349679 0.286663 -0.116483 2 6 0 -1.651215 1.460254 -0.099747 3 1 0 0.831126 -0.705024 0.181934 4 1 0 -3.402649 0.098998 -0.215968 5 1 0 -1.988079 2.476510 -0.183579 6 6 0 -1.699974 -2.198553 0.052683 7 1 0 -1.104733 -2.700086 -0.712368 8 1 0 -1.452553 -2.602214 1.036065 9 1 0 -2.761310 -2.345565 -0.150039 10 6 0 -0.173099 -0.215273 0.131873 11 7 0 -1.412081 -0.745390 0.023733 12 7 0 -0.301725 1.125109 0.053272 13 17 0 2.853320 -0.703155 -0.069359 14 6 0 0.864991 2.051996 0.095621 15 1 0 0.848997 2.612122 1.032157 16 1 0 1.764695 1.421987 0.028356 17 1 0 0.808558 2.728344 -0.760167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507939 1.0243753 0.7123791 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.8927900144 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000724 -0.000073 0.003372 Ang= -0.40 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778317900 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418305 0.001103390 0.000122662 2 6 -0.000868042 -0.001744207 -0.000315244 3 1 0.000663692 -0.000788108 0.000421469 4 1 -0.000035232 0.000021608 0.000094593 5 1 -0.000020603 -0.000030808 -0.000025113 6 6 0.000410734 0.000246203 -0.000152186 7 1 -0.000015356 0.000109681 -0.000129339 8 1 -0.000082355 -0.000112286 -0.000084341 9 1 0.000051816 0.000053238 0.000132716 10 6 -0.000994663 0.000621850 0.000995960 11 7 -0.000118430 0.001079483 -0.000761285 12 7 -0.000791005 -0.000433195 0.000042748 13 17 -0.000418465 0.000026575 -0.000227846 14 6 0.001223822 -0.000249429 0.001168635 15 1 0.000177909 0.000046458 -0.000286804 16 1 -0.000856164 0.000296419 -0.000490964 17 1 0.000254037 -0.000246873 -0.000505662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744207 RMS 0.000600275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223481 RMS 0.000517437 Search for a local minimum. Step number 18 out of a maximum of 89 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 16 17 18 DE= -1.48D-04 DEPred=-1.68D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.6841D+00 3.8734D-01 Trust test= 8.76D-01 RLast= 1.29D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00263 0.01085 0.01116 0.01353 Eigenvalues --- 0.01641 0.01653 0.01727 0.02029 0.03621 Eigenvalues --- 0.04010 0.07164 0.07304 0.07401 0.07732 Eigenvalues --- 0.08099 0.12803 0.15608 0.15918 0.16006 Eigenvalues --- 0.16023 0.16306 0.16352 0.18210 0.18626 Eigenvalues --- 0.22924 0.24011 0.27247 0.31540 0.32484 Eigenvalues --- 0.35352 0.35472 0.35726 0.36393 0.37079 Eigenvalues --- 0.37195 0.37230 0.37241 0.37655 0.40379 Eigenvalues --- 0.43701 0.44654 0.47411 0.62786 0.71993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-1.00086540D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.66178 -0.66178 Iteration 1 RMS(Cart)= 0.01918089 RMS(Int)= 0.00033585 Iteration 2 RMS(Cart)= 0.00035162 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58102 -0.00222 0.00344 -0.00566 -0.00222 2.57879 R2 2.02990 -0.00004 -0.00045 0.00020 -0.00025 2.02965 R3 2.64824 0.00015 -0.00145 0.00320 0.00175 2.64998 R4 2.02939 -0.00003 -0.00015 0.00018 0.00003 2.02942 R5 2.64350 0.00020 -0.00302 0.00362 0.00060 2.64410 R6 2.11348 -0.00050 -0.00257 -0.00125 -0.00383 2.10965 R7 3.85079 0.00023 0.01183 -0.01404 -0.00221 3.84858 R8 2.06244 -0.00008 0.00049 -0.00071 -0.00022 2.06222 R9 2.06249 0.00012 0.00071 -0.00036 0.00035 2.06283 R10 2.06070 0.00000 0.00085 -0.00082 0.00003 2.06074 R11 2.79999 -0.00047 -0.00031 -0.00132 -0.00163 2.79835 R12 2.55483 -0.00043 -0.00033 -0.00028 -0.00060 2.55423 R13 2.54892 0.00006 -0.00019 0.00081 0.00063 2.54956 R14 2.81698 -0.00019 -0.00122 0.00039 -0.00083 2.81616 R15 2.06240 0.00032 -0.00200 0.00147 -0.00053 2.06187 R16 2.07947 0.00078 -0.00372 0.00391 0.00019 2.07967 R17 2.06405 -0.00029 0.00387 -0.00364 0.00023 2.06428 A1 2.28173 0.00024 -0.00269 0.00444 0.00176 2.28349 A2 1.86443 -0.00043 0.00004 -0.00167 -0.00165 1.86278 A3 2.13702 0.00019 0.00265 -0.00275 -0.00010 2.13691 A4 2.28070 -0.00028 -0.00127 0.00135 0.00010 2.28080 A5 1.86378 0.00052 -0.00097 0.00191 0.00092 1.86470 A6 2.13870 -0.00024 0.00223 -0.00326 -0.00102 2.13768 A7 2.65757 0.00141 0.00046 0.00026 0.00071 2.65829 A8 1.91558 -0.00005 0.00179 -0.00246 -0.00067 1.91491 A9 1.91617 0.00006 0.00147 -0.00136 0.00011 1.91629 A10 1.90818 -0.00012 -0.00233 0.00173 -0.00060 1.90758 A11 1.91588 0.00002 0.00182 -0.00121 0.00061 1.91649 A12 1.91377 0.00019 -0.00224 0.00323 0.00098 1.91475 A13 1.89409 -0.00011 -0.00054 0.00011 -0.00043 1.89366 A14 2.28465 -0.00062 0.00597 -0.00542 0.00050 2.28514 A15 2.12162 0.00171 -0.00519 0.00826 0.00300 2.12463 A16 1.87297 -0.00106 0.00014 -0.00233 -0.00226 1.87071 A17 2.20710 -0.00064 0.00198 -0.00487 -0.00291 2.20420 A18 1.90962 0.00087 -0.00025 0.00250 0.00222 1.91184 A19 2.16646 -0.00023 -0.00167 0.00237 0.00068 2.16715 A20 1.91394 0.00011 0.00107 -0.00028 0.00078 1.91472 A21 2.22582 -0.00155 0.00211 -0.00719 -0.00508 2.22074 A22 2.14313 0.00145 -0.00318 0.00755 0.00438 2.14751 A23 1.90925 -0.00030 -0.00190 -0.00196 -0.00386 1.90539 A24 1.85688 0.00035 -0.00151 0.00208 0.00057 1.85745 A25 1.89899 -0.00020 0.00392 -0.00245 0.00146 1.90045 A26 1.93721 -0.00022 0.00354 -0.00106 0.00248 1.93969 A27 1.93241 -0.00009 0.00113 -0.00291 -0.00179 1.93063 A28 1.92716 0.00047 -0.00523 0.00638 0.00115 1.92831 D1 -0.00180 -0.00002 0.00112 -0.00030 0.00079 -0.00101 D2 -3.14047 -0.00001 0.00244 -0.00102 0.00140 -3.13907 D3 3.13634 0.00016 -0.00288 0.00630 0.00341 3.13975 D4 -0.00234 0.00017 -0.00156 0.00558 0.00402 0.00168 D5 -3.13498 -0.00022 -0.00051 -0.00593 -0.00647 -3.14144 D6 0.00653 -0.00028 0.00875 -0.01298 -0.00423 0.00230 D7 0.00351 -0.00006 -0.00410 0.00001 -0.00411 -0.00060 D8 -3.13816 -0.00013 0.00517 -0.00703 -0.00188 -3.14004 D9 -0.00262 0.00000 -0.00616 0.00364 -0.00253 -0.00514 D10 3.11340 0.00010 -0.00601 0.00725 0.00121 3.11461 D11 -3.14159 0.00001 -0.00496 0.00298 -0.00198 3.13962 D12 -0.02557 0.00010 -0.00482 0.00659 0.00176 -0.02381 D13 2.71632 0.00033 0.03150 -0.00961 0.02191 2.73823 D14 -0.31716 0.00004 0.01998 -0.01654 0.00343 -0.31372 D15 2.18353 0.00005 0.02720 0.02628 0.05348 2.23701 D16 -0.95797 0.00013 0.01662 0.03431 0.05093 -0.90704 D17 -1.99877 0.00003 0.02655 0.02633 0.05289 -1.94589 D18 1.14291 0.00011 0.01598 0.03436 0.05034 1.19325 D19 0.09385 0.00011 0.02711 0.02684 0.05395 0.14780 D20 -3.04765 0.00019 0.01654 0.03487 0.05140 -2.99625 D21 -3.05326 -0.00010 -0.02243 0.00845 -0.01401 -3.06728 D22 0.08825 -0.00017 -0.01339 0.00161 -0.01183 0.07642 D23 -0.00813 0.00029 -0.01253 0.01519 0.00266 -0.00546 D24 3.13338 0.00022 -0.00349 0.00835 0.00484 3.13823 D25 3.06271 0.00003 0.02116 -0.00654 0.01457 3.07728 D26 -0.05476 -0.00001 0.02093 -0.00969 0.01118 -0.04357 D27 0.00665 -0.00018 0.01155 -0.01168 -0.00011 0.00654 D28 -3.11081 -0.00022 0.01133 -0.01483 -0.00350 -3.11431 D29 1.23642 -0.00018 0.00638 -0.03372 -0.02733 1.20909 D30 -2.95301 -0.00041 0.00869 -0.03484 -0.02615 -2.97915 D31 -0.87663 0.00023 0.00375 -0.02745 -0.02370 -0.90033 D32 -1.93382 -0.00010 0.00661 -0.02982 -0.02321 -1.95703 D33 0.15994 -0.00033 0.00892 -0.03094 -0.02202 0.13791 D34 2.23631 0.00031 0.00398 -0.02355 -0.01958 2.21673 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.086097 0.001800 NO RMS Displacement 0.019177 0.001200 NO Predicted change in Energy=-5.112625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527728 -1.228285 -0.086728 2 6 0 1.950500 0.068566 -0.127664 3 1 0 -1.317492 0.523639 0.084843 4 1 0 2.081800 -2.148301 -0.099011 5 1 0 2.940761 0.480662 -0.181268 6 6 0 -0.775579 -2.366314 0.044420 7 1 0 -1.459218 -2.250018 0.887038 8 1 0 -1.344845 -2.442518 -0.883874 9 1 0 -0.170011 -3.262842 0.181181 10 6 0 -0.294297 0.089733 -0.020515 11 7 0 0.127494 -1.194410 -0.018379 12 7 0 0.804580 0.870121 -0.081496 13 17 0 -2.593639 2.040964 0.550486 14 6 0 0.745503 2.359141 -0.068794 15 1 0 1.061478 2.738573 -1.041767 16 1 0 -0.301051 2.627249 0.140893 17 1 0 1.401346 2.732332 0.721063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364638 0.000000 3 H 3.345736 3.306361 0.000000 4 H 1.074046 2.220937 4.327615 0.000000 5 H 2.219482 1.073924 4.266776 2.766953 0.000000 6 C 2.572457 3.659202 2.940601 2.869271 4.686939 7 H 3.303636 4.246367 2.890809 3.677152 5.287505 8 H 3.218925 4.211496 3.120456 3.527672 5.234984 9 H 2.663365 3.961090 3.957705 2.528113 4.880788 10 C 2.249740 2.247452 1.116379 3.265087 3.262555 11 N 1.402311 2.220451 2.247294 2.176171 3.278242 12 N 2.219522 1.399198 2.156596 3.277570 2.173684 13 Cl 5.299028 4.999944 2.036578 6.311221 5.796515 14 C 3.671760 2.588864 2.765614 4.701450 2.891451 15 H 4.106757 2.958865 3.440157 5.080491 3.061098 16 H 4.273334 3.418839 2.336978 5.342416 3.901406 17 H 4.044130 2.849132 3.560222 4.995609 2.872980 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 1.091604 1.785011 0.000000 9 H 1.090495 1.784966 1.785360 0.000000 10 C 2.503601 2.766791 2.874254 3.360936 0.000000 11 N 1.480826 2.109916 2.115334 2.099225 1.351642 12 N 3.603785 3.974683 4.029567 4.254433 1.349167 13 Cl 4.794324 4.451147 4.870162 5.843006 3.069254 14 C 4.965524 5.197957 5.299984 5.701521 2.496743 15 H 5.533033 5.912719 5.714808 6.247331 3.146019 16 H 5.016987 5.068118 5.276569 5.891686 2.542653 17 H 5.585072 5.747537 6.074245 6.221152 3.226216 11 12 13 14 15 11 N 0.000000 12 N 2.173641 0.000000 13 Cl 4.265655 3.649406 0.000000 14 C 3.607242 1.490246 3.410955 0.000000 15 H 4.169892 2.116420 4.047445 1.091093 0.000000 16 H 3.848908 2.087912 2.401553 1.100512 1.807640 17 H 4.193897 2.113779 4.057954 1.092372 1.795305 16 17 16 H 0.000000 17 H 1.801609 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.350847 0.282597 -0.109817 2 6 0 -1.654806 1.456217 -0.090388 3 1 0 0.833186 -0.705472 0.172333 4 1 0 -3.403746 0.091983 -0.202799 5 1 0 -1.993903 2.472509 -0.164401 6 6 0 -1.696362 -2.200031 0.050624 7 1 0 -1.068458 -2.707416 -0.683672 8 1 0 -1.490623 -2.595438 1.047080 9 1 0 -2.747928 -2.349578 -0.196401 10 6 0 -0.169387 -0.217212 0.119874 11 7 0 -1.408571 -0.747753 0.020451 12 7 0 -0.302899 1.123450 0.048783 13 17 0 2.855984 -0.700523 -0.064126 14 6 0 0.856591 2.058774 0.088577 15 1 0 0.825169 2.629053 1.018244 16 1 0 1.761624 1.434839 0.036170 17 1 0 0.802092 2.726460 -0.774268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2498124 1.0242788 0.7119349 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.8779844104 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.49D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000274 0.000331 -0.000980 Ang= 0.12 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778398149 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151684 0.000954200 -0.000359853 2 6 -0.000627953 -0.000881506 0.000073890 3 1 -0.000172797 -0.000256302 0.000954418 4 1 0.000004438 -0.000032325 0.000051522 5 1 -0.000008531 -0.000009267 0.000119376 6 6 0.000058462 0.000035152 -0.000269432 7 1 -0.000002280 0.000104826 -0.000087886 8 1 -0.000036370 -0.000201445 -0.000093641 9 1 -0.000073771 -0.000016156 0.000175876 10 6 0.001154474 0.000154544 0.000086657 11 7 0.000136246 0.000316538 -0.000087336 12 7 -0.000393477 -0.000361652 0.000051007 13 17 -0.000297675 0.000181193 -0.000307087 14 6 0.000746925 -0.000321215 0.000960031 15 1 -0.000023822 0.000430043 -0.000463367 16 1 -0.000678483 0.000269132 -0.000422771 17 1 0.000062930 -0.000365759 -0.000381404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154474 RMS 0.000406321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040082 RMS 0.000260977 Search for a local minimum. Step number 19 out of a maximum of 89 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 16 17 18 19 DE= -8.02D-05 DEPred=-5.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.6841D+00 4.3697D-01 Trust test= 1.57D+00 RLast= 1.46D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00276 0.00966 0.01109 0.01333 Eigenvalues --- 0.01644 0.01656 0.01860 0.02023 0.03620 Eigenvalues --- 0.04608 0.07163 0.07310 0.07409 0.07651 Eigenvalues --- 0.08158 0.12819 0.15628 0.15979 0.16013 Eigenvalues --- 0.16021 0.16340 0.17327 0.18231 0.19914 Eigenvalues --- 0.22910 0.23991 0.27407 0.31492 0.33986 Eigenvalues --- 0.35404 0.35511 0.35778 0.36853 0.37189 Eigenvalues --- 0.37216 0.37230 0.37367 0.39389 0.40643 Eigenvalues --- 0.43328 0.47257 0.51302 0.60061 0.70952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-2.62254602D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.60123 -0.39877 Iteration 1 RMS(Cart)= 0.07108073 RMS(Int)= 0.01901192 Iteration 2 RMS(Cart)= 0.02475160 RMS(Int)= 0.00074371 Iteration 3 RMS(Cart)= 0.00074636 RMS(Int)= 0.00019467 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00019467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57879 -0.00104 -0.00237 -0.00149 -0.00403 2.57476 R2 2.02965 0.00003 -0.00077 0.00032 -0.00045 2.02920 R3 2.64998 -0.00031 0.00262 -0.00047 0.00211 2.65209 R4 2.02942 -0.00002 -0.00004 0.00010 0.00006 2.02949 R5 2.64410 -0.00016 -0.00061 -0.00105 -0.00172 2.64238 R6 2.10965 0.00046 -0.00920 -0.00176 -0.01097 2.09868 R7 3.84858 0.00025 0.00270 0.00791 0.01062 3.85919 R8 2.06222 -0.00006 -0.00015 -0.00059 -0.00074 2.06148 R9 2.06283 0.00011 0.00112 0.00066 0.00178 2.06461 R10 2.06074 -0.00001 0.00058 -0.00009 0.00048 2.06122 R11 2.79835 0.00008 -0.00345 0.00103 -0.00242 2.79594 R12 2.55423 -0.00029 -0.00140 -0.00111 -0.00237 2.55187 R13 2.54956 -0.00053 0.00116 -0.00113 0.00015 2.54971 R14 2.81616 0.00001 -0.00239 0.00120 -0.00119 2.81497 R15 2.06187 0.00056 -0.00227 0.00082 -0.00145 2.06042 R16 2.07967 0.00063 -0.00186 0.00109 -0.00077 2.07890 R17 2.06428 -0.00036 0.00280 -0.00046 0.00234 2.06662 A1 2.28349 0.00004 0.00190 0.00066 0.00257 2.28607 A2 1.86278 -0.00005 -0.00328 -0.00043 -0.00374 1.85903 A3 2.13691 0.00001 0.00139 -0.00024 0.00117 2.13808 A4 2.28080 -0.00011 -0.00057 -0.00033 -0.00087 2.27993 A5 1.86470 0.00022 0.00126 0.00107 0.00227 1.86697 A6 2.13768 -0.00010 -0.00070 -0.00073 -0.00140 2.13628 A7 2.65829 0.00076 0.00170 0.00694 0.00863 2.66692 A8 1.91491 -0.00003 -0.00026 -0.00094 -0.00120 1.91371 A9 1.91629 -0.00003 0.00111 -0.00207 -0.00096 1.91532 A10 1.90758 -0.00018 -0.00261 -0.00311 -0.00573 1.90185 A11 1.91649 -0.00009 0.00232 -0.00018 0.00213 1.91863 A12 1.91475 0.00025 0.00062 0.00453 0.00514 1.91989 A13 1.89366 0.00009 -0.00119 0.00179 0.00059 1.89425 A14 2.28514 -0.00040 0.00459 0.00341 0.00695 2.29209 A15 2.12463 0.00046 0.00288 -0.00220 -0.00038 2.12425 A16 1.87071 -0.00005 -0.00444 0.00098 -0.00389 1.86682 A17 2.20420 0.00003 -0.00462 -0.00032 -0.00513 2.19906 A18 1.91184 0.00002 0.00429 -0.00044 0.00404 1.91588 A19 2.16715 -0.00005 0.00036 0.00075 0.00092 2.16806 A20 1.91472 -0.00014 0.00220 -0.00108 0.00134 1.91606 A21 2.22074 -0.00030 -0.00888 -0.00076 -0.00976 2.21098 A22 2.14751 0.00043 0.00684 0.00173 0.00845 2.15596 A23 1.90539 0.00032 -0.00886 0.00112 -0.00774 1.89766 A24 1.85745 0.00021 0.00023 0.00457 0.00480 1.86225 A25 1.90045 -0.00041 0.00529 -0.00327 0.00201 1.90246 A26 1.93969 -0.00042 0.00709 -0.00176 0.00534 1.94503 A27 1.93063 -0.00004 -0.00290 -0.00019 -0.00309 1.92753 A28 1.92831 0.00036 -0.00085 -0.00033 -0.00119 1.92712 D1 -0.00101 0.00000 0.00226 0.00020 0.00242 0.00141 D2 -3.13907 -0.00004 0.00427 -0.00209 0.00220 -3.13688 D3 3.13975 -0.00001 0.00508 -0.00327 0.00179 3.14153 D4 0.00168 -0.00006 0.00710 -0.00555 0.00156 0.00324 D5 -3.14144 -0.00005 -0.01324 -0.01024 -0.02350 3.11824 D6 0.00230 -0.00005 -0.00318 -0.00280 -0.00599 -0.00368 D7 -0.00060 -0.00007 -0.01070 -0.01334 -0.02407 -0.02467 D8 -3.14004 -0.00006 -0.00064 -0.00591 -0.00655 3.13659 D9 -0.00514 0.00015 -0.00876 0.01218 0.00335 -0.00179 D10 3.11461 0.00012 -0.00120 0.00681 0.00550 3.12011 D11 3.13962 0.00011 -0.00695 0.01012 0.00315 -3.14042 D12 -0.02381 0.00008 0.00061 0.00475 0.00530 -0.01852 D13 2.73823 0.00038 0.06280 0.07437 0.13732 2.87554 D14 -0.31372 0.00023 0.01891 0.03793 0.05669 -0.25704 D15 2.23701 0.00010 0.12334 0.15089 0.27423 2.51124 D16 -0.90704 0.00010 0.11187 0.14241 0.25430 -0.65274 D17 -1.94589 0.00011 0.12177 0.15059 0.27235 -1.67354 D18 1.19325 0.00010 0.11030 0.14211 0.25242 1.44566 D19 0.14780 0.00020 0.12424 0.15414 0.27838 0.42618 D20 -2.99625 0.00019 0.11277 0.14567 0.25845 -2.73780 D21 -3.06728 -0.00002 -0.04154 -0.02199 -0.06374 -3.13101 D22 0.07642 -0.00001 -0.03174 -0.01474 -0.04659 0.02983 D23 -0.00546 0.00014 -0.00222 0.01029 0.00803 0.00257 D24 3.13823 0.00014 0.00758 0.01754 0.02518 -3.11978 D25 3.07728 -0.00008 0.04189 0.01511 0.05674 3.13402 D26 -0.04357 -0.00005 0.03498 0.02024 0.05495 0.01137 D27 0.00654 -0.00018 0.00674 -0.01385 -0.00704 -0.00049 D28 -3.11431 -0.00014 -0.00017 -0.00872 -0.00883 -3.12314 D29 1.20909 0.00001 -0.05082 -0.03239 -0.08319 1.12589 D30 -2.97915 -0.00020 -0.04706 -0.03126 -0.07832 -3.05747 D31 -0.90033 0.00012 -0.04515 -0.03085 -0.07598 -0.97631 D32 -1.95703 -0.00002 -0.04243 -0.03846 -0.08090 -2.03793 D33 0.13791 -0.00023 -0.03867 -0.03733 -0.07602 0.06189 D34 2.21673 0.00009 -0.03676 -0.03692 -0.07368 2.14305 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.432154 0.001800 NO RMS Displacement 0.092178 0.001200 NO Predicted change in Energy=-1.900291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522832 -1.226493 -0.140101 2 6 0 1.938509 0.070377 -0.181985 3 1 0 -1.315844 0.519554 0.145782 4 1 0 2.076166 -2.145355 -0.190860 5 1 0 2.924125 0.486113 -0.277431 6 6 0 -0.769509 -2.369700 0.054171 7 1 0 -1.584775 -2.159525 0.747857 8 1 0 -1.176254 -2.580517 -0.937682 9 1 0 -0.194571 -3.225657 0.409867 10 6 0 -0.298455 0.087473 0.038071 11 7 0 0.126243 -1.193647 -0.005681 12 7 0 0.796261 0.868914 -0.068797 13 17 0 -2.605594 2.056106 0.528029 14 6 0 0.750615 2.357535 -0.039120 15 1 0 1.101615 2.737736 -0.998838 16 1 0 -0.296935 2.638045 0.145766 17 1 0 1.390631 2.717335 0.771378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362503 0.000000 3 H 3.344921 3.301516 0.000000 4 H 1.073807 2.220021 4.326754 0.000000 5 H 2.217093 1.073957 4.261170 2.766071 0.000000 6 C 2.568947 3.652822 2.941880 2.865002 4.680658 7 H 3.363963 4.272073 2.759037 3.779402 5.327363 8 H 3.123233 4.159335 3.286916 3.365315 5.162679 9 H 2.692322 3.970411 3.918367 2.585377 4.896517 10 C 2.252852 2.247827 1.110574 3.267531 3.262434 11 N 1.403428 2.216562 2.244463 2.177668 3.274688 12 N 2.218946 1.398286 2.151531 3.277021 2.172066 13 Cl 5.316556 5.009603 2.042196 6.331505 5.804433 14 C 3.667666 2.581200 2.771753 4.696395 2.878048 15 H 4.077985 2.912463 3.474852 5.044517 2.985260 16 H 4.281113 3.420169 2.350783 5.350312 3.896811 17 H 4.049945 2.866262 3.542121 5.004160 2.903439 6 7 8 9 10 6 C 0.000000 7 H 1.090887 0.000000 8 H 1.092546 1.784703 0.000000 9 H 1.090751 1.784248 1.787678 0.000000 10 C 2.501969 2.684664 2.973348 3.335545 0.000000 11 N 1.479545 2.104358 2.118616 2.098730 1.350390 12 N 3.599357 3.937982 4.067475 4.239856 1.349249 13 Cl 4.814926 4.343034 5.068491 5.807239 3.072209 14 C 4.966510 5.145601 5.376299 5.680405 2.501936 15 H 5.540381 5.852418 5.785866 6.263114 3.171634 16 H 5.030827 5.003771 5.401894 5.870539 2.552845 17 H 5.573017 5.712912 6.130010 6.161389 3.210440 11 12 13 14 15 11 N 0.000000 12 N 2.169577 0.000000 13 Cl 4.278864 3.652157 0.000000 14 C 3.605808 1.489617 3.417112 0.000000 15 H 4.170549 2.109671 4.066859 1.090327 0.000000 16 H 3.857963 2.090680 2.411366 1.100104 1.809972 17 H 4.183094 2.115616 4.057864 1.093610 1.793770 16 17 16 H 0.000000 17 H 1.801543 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.356871 0.286654 -0.066450 2 6 0 -1.655742 1.454732 -0.045793 3 1 0 0.830686 -0.711649 0.110647 4 1 0 -3.412811 0.100034 -0.123238 5 1 0 -1.993269 2.473684 -0.080402 6 6 0 -1.707707 -2.196800 0.036171 7 1 0 -0.939859 -2.729389 -0.526672 8 1 0 -1.718511 -2.551831 1.069367 9 1 0 -2.682816 -2.361853 -0.423891 10 6 0 -0.166641 -0.225891 0.058179 11 7 0 -1.410858 -0.747741 0.002060 12 7 0 -0.301148 1.116344 0.030175 13 17 0 2.867550 -0.698371 -0.036222 14 6 0 0.851726 2.059404 0.052025 15 1 0 0.797925 2.657041 0.962381 16 1 0 1.763616 1.444500 0.027936 17 1 0 0.802139 2.702950 -0.830796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2598336 1.0188075 0.7091220 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.7912300767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000733 0.001438 -0.000071 Ang= 0.19 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778673085 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001711441 0.000443542 -0.000623600 2 6 0.000669148 0.000299836 0.000111885 3 1 -0.002959372 0.000666991 0.002736495 4 1 0.000023193 -0.000182860 -0.000041434 5 1 0.000033123 0.000058901 0.000297090 6 6 -0.000083994 -0.000520951 -0.000401440 7 1 0.000060109 0.000264661 -0.000106794 8 1 0.000271853 -0.000111800 0.000069855 9 1 -0.000421648 -0.000273854 0.000307190 10 6 0.005341158 -0.000151819 -0.003438241 11 7 -0.000708439 -0.001609930 0.001097443 12 7 0.000084679 0.000700952 0.001147741 13 17 0.000010893 0.000097179 -0.000437703 14 6 0.001069270 -0.000052237 0.001552999 15 1 -0.000384992 0.001154430 -0.000890065 16 1 -0.000902798 -0.000056435 -0.000678737 17 1 -0.000390742 -0.000726607 -0.000702685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341158 RMS 0.001227300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221361 RMS 0.000676545 Search for a local minimum. Step number 20 out of a maximum of 89 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 19 20 DE= -2.75D-04 DEPred=-1.90D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 1.6841D+00 2.1132D+00 Trust test= 1.45D+00 RLast= 7.04D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00275 0.01078 0.01141 0.01338 Eigenvalues --- 0.01644 0.01656 0.02019 0.02209 0.03742 Eigenvalues --- 0.04586 0.07159 0.07321 0.07400 0.07680 Eigenvalues --- 0.08277 0.12928 0.15633 0.15978 0.16008 Eigenvalues --- 0.16206 0.16335 0.17287 0.18652 0.20094 Eigenvalues --- 0.23028 0.24018 0.27584 0.31652 0.34645 Eigenvalues --- 0.35416 0.35568 0.35843 0.36861 0.37191 Eigenvalues --- 0.37222 0.37273 0.37409 0.39102 0.40832 Eigenvalues --- 0.44061 0.47553 0.57552 0.66204 0.87860 Eigenvalue 1 is 7.18D-05 Eigenvector: D19 D15 D17 D20 D16 1 0.39762 0.39272 0.38889 0.36900 0.36409 D18 D13 D29 D30 D32 1 0.36026 0.16547 -0.12611 -0.12072 -0.11874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-3.76180920D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89030 1.36123 -2.00000 -0.25153 Iteration 1 RMS(Cart)= 0.08572758 RMS(Int)= 0.09916407 Iteration 2 RMS(Cart)= 0.07148046 RMS(Int)= 0.04443300 Iteration 3 RMS(Cart)= 0.05897405 RMS(Int)= 0.00414539 Iteration 4 RMS(Cart)= 0.00417764 RMS(Int)= 0.00085565 Iteration 5 RMS(Cart)= 0.00001417 RMS(Int)= 0.00085558 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57476 0.00134 -0.00729 -0.00059 -0.00865 2.56611 R2 2.02920 0.00017 -0.00114 0.00034 -0.00080 2.02840 R3 2.65209 -0.00065 0.00526 -0.00131 0.00378 2.65587 R4 2.02949 0.00003 0.00006 0.00006 0.00012 2.02961 R5 2.64238 0.00013 -0.00132 -0.00174 -0.00334 2.63904 R6 2.09868 0.00322 -0.01936 0.00114 -0.01823 2.08046 R7 3.85919 -0.00002 0.00896 0.00822 0.01718 3.87637 R8 2.06148 -0.00006 -0.00098 -0.00052 -0.00149 2.05998 R9 2.06461 -0.00014 0.00263 0.00084 0.00347 2.06809 R10 2.06122 0.00009 0.00083 0.00055 0.00137 2.06259 R11 2.79594 0.00061 -0.00595 0.00077 -0.00518 2.79075 R12 2.55187 0.00036 -0.00358 -0.00127 -0.00420 2.54766 R13 2.54971 -0.00057 0.00149 -0.00239 -0.00031 2.54940 R14 2.81497 0.00032 -0.00339 0.00024 -0.00314 2.81182 R15 2.06042 0.00106 -0.00325 0.00211 -0.00114 2.05928 R16 2.07890 0.00073 -0.00167 0.00183 0.00016 2.07905 R17 2.06662 -0.00099 0.00409 -0.00056 0.00353 2.07015 A1 2.28607 -0.00031 0.00523 -0.00094 0.00435 2.29041 A2 1.85903 0.00077 -0.00703 0.00046 -0.00669 1.85234 A3 2.13808 -0.00046 0.00182 0.00047 0.00234 2.14042 A4 2.27993 0.00021 -0.00103 -0.00077 -0.00171 2.27823 A5 1.86697 -0.00031 0.00373 0.00031 0.00383 1.87081 A6 2.13628 0.00010 -0.00270 0.00045 -0.00215 2.13413 A7 2.66692 -0.00001 0.00946 0.01387 0.02333 2.69025 A8 1.91371 0.00016 -0.00190 -0.00010 -0.00198 1.91173 A9 1.91532 -0.00018 -0.00005 -0.00181 -0.00188 1.91344 A10 1.90185 -0.00051 -0.00735 -0.00664 -0.01399 1.88786 A11 1.91863 -0.00020 0.00397 0.00087 0.00476 1.92339 A12 1.91989 -0.00007 0.00594 0.00321 0.00912 1.92902 A13 1.89425 0.00080 -0.00065 0.00444 0.00373 1.89798 A14 2.29209 -0.00118 0.00957 0.00220 0.00692 2.29901 A15 2.12425 -0.00048 0.00445 -0.00432 -0.00450 2.11974 A16 1.86682 0.00166 -0.00850 0.00224 -0.00802 1.85880 A17 2.19906 0.00094 -0.01036 0.00150 -0.00980 2.18927 A18 1.91588 -0.00135 0.00850 -0.00181 0.00760 1.92348 A19 2.16806 0.00040 0.00172 0.00006 0.00084 2.16890 A20 1.91606 -0.00077 0.00336 -0.00119 0.00323 1.91929 A21 2.21098 0.00172 -0.01932 0.00284 -0.01705 2.19394 A22 2.15596 -0.00095 0.01617 -0.00167 0.01395 2.16991 A23 1.89766 0.00139 -0.01630 0.00283 -0.01346 1.88419 A24 1.86225 -0.00063 0.00498 0.00064 0.00562 1.86786 A25 1.90246 -0.00061 0.00657 -0.00161 0.00492 1.90738 A26 1.94503 -0.00078 0.01168 -0.00356 0.00817 1.95320 A27 1.92753 -0.00001 -0.00635 -0.00013 -0.00652 1.92102 A28 1.92712 0.00063 -0.00046 0.00189 0.00136 1.92848 D1 0.00141 -0.00001 0.00436 -0.00106 0.00317 0.00459 D2 -3.13688 0.00000 0.00604 0.00117 0.00731 -3.12957 D3 3.14153 -0.00025 0.00817 -0.00861 -0.00063 3.14090 D4 0.00324 -0.00024 0.00985 -0.00639 0.00350 0.00674 D5 3.11824 0.00020 -0.03568 -0.00915 -0.04481 3.07343 D6 -0.00368 0.00029 -0.01152 0.00454 -0.00692 -0.01060 D7 -0.02467 -0.00001 -0.03225 -0.01592 -0.04820 -0.07287 D8 3.13659 0.00007 -0.00809 -0.00223 -0.01031 3.12628 D9 -0.00179 0.00012 -0.00505 0.00626 0.00094 -0.00085 D10 3.12011 0.00007 0.00533 0.00556 0.01040 3.13051 D11 -3.14042 0.00013 -0.00354 0.00826 0.00466 -3.13576 D12 -0.01852 0.00008 0.00684 0.00757 0.01411 -0.00440 D13 2.87554 0.00006 0.18355 0.08479 0.26882 -3.13882 D14 -0.25704 0.00073 0.06579 0.06418 0.12949 -0.12755 D15 2.51124 0.00034 0.37489 0.20247 0.57733 3.08857 D16 -0.65274 0.00022 0.34739 0.18688 0.53434 -0.11840 D17 -1.67354 0.00017 0.37164 0.20018 0.57171 -1.10182 D18 1.44566 0.00006 0.34413 0.18458 0.52873 1.97439 D19 0.42618 0.00038 0.37962 0.20591 0.58549 1.01167 D20 -2.73780 0.00027 0.35212 0.19031 0.54250 -2.19530 D21 -3.13101 0.00039 -0.09682 -0.01898 -0.11644 3.03573 D22 0.02983 0.00047 -0.07321 -0.00561 -0.07895 -0.04911 D23 0.00257 -0.00021 0.00839 -0.00068 0.00746 0.01002 D24 -3.11978 -0.00014 0.03200 0.01270 0.04495 -3.07482 D25 3.13402 -0.00048 0.09136 0.01278 0.10322 -3.04594 D26 0.01137 -0.00047 0.08205 0.01339 0.09434 0.10572 D27 -0.00049 0.00006 -0.00212 -0.00341 -0.00519 -0.00568 D28 -3.12314 0.00007 -0.01143 -0.00280 -0.01407 -3.13721 D29 1.12589 0.00033 -0.13319 -0.04304 -0.17615 0.94974 D30 -3.05747 -0.00020 -0.12529 -0.04536 -0.17066 3.05505 D31 -0.97631 -0.00013 -0.11959 -0.04362 -0.16316 -1.13948 D32 -2.03793 0.00028 -0.12177 -0.04381 -0.16557 -2.20350 D33 0.06189 -0.00025 -0.11387 -0.04613 -0.16008 -0.09819 D34 2.14305 -0.00018 -0.10816 -0.04439 -0.15258 1.99047 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.795847 0.001800 NO RMS Displacement 0.193040 0.001200 NO Predicted change in Energy=-4.524768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507419 -1.219577 -0.251128 2 6 0 1.910084 0.076568 -0.293893 3 1 0 -1.300791 0.510744 0.274344 4 1 0 2.053725 -2.134688 -0.378703 5 1 0 2.880914 0.500378 -0.471085 6 6 0 -0.757260 -2.371738 0.075507 7 1 0 -1.754839 -2.034858 0.357745 8 1 0 -0.800347 -2.866330 -0.899787 9 1 0 -0.375476 -3.060780 0.831012 10 6 0 -0.294405 0.082002 0.150184 11 7 0 0.128444 -1.191373 0.018792 12 7 0 0.785955 0.866439 -0.043493 13 17 0 -2.635058 2.051336 0.506906 14 6 0 0.765503 2.352959 0.018484 15 1 0 1.191361 2.733782 -0.909480 16 1 0 -0.284890 2.655680 0.142768 17 1 0 1.364722 2.687749 0.872254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357925 0.000000 3 H 3.340086 3.289547 0.000000 4 H 1.073384 2.217538 4.321754 0.000000 5 H 2.212039 1.074022 4.247637 2.763394 0.000000 6 C 2.561823 3.639420 2.940011 2.857295 4.667346 7 H 3.417270 4.279534 2.587123 3.880397 5.348325 8 H 2.908322 4.046504 3.610215 2.992082 5.007014 9 H 2.847165 4.041305 3.731202 2.867416 4.998137 10 C 2.258701 2.248779 1.100930 3.272179 3.262463 11 N 1.405427 2.209001 2.237235 2.180494 3.267735 12 N 2.216999 1.396518 2.140571 3.275113 2.169260 13 Cl 5.332317 5.019891 2.051287 6.347581 5.812734 14 C 3.658708 2.567023 2.780070 4.685750 2.854242 15 H 4.020244 2.820691 3.543184 4.972664 2.834584 16 H 4.287790 3.414733 2.376997 5.356181 3.878718 17 H 4.068113 2.911286 3.493108 5.029464 2.981272 6 7 8 9 10 6 C 0.000000 7 H 1.090096 0.000000 8 H 1.094384 1.784317 0.000000 9 H 1.091478 1.783013 1.792760 0.000000 10 C 2.498130 2.580125 3.170344 3.216703 0.000000 11 N 1.476804 2.091198 2.124128 2.099600 1.348165 12 N 3.589075 3.877389 4.145257 4.187687 1.349084 13 Cl 4.824501 4.182585 5.434003 5.598614 3.079639 14 C 4.964355 5.071505 5.525947 5.592013 2.509581 15 H 5.552806 5.746814 5.943757 6.249898 3.219056 16 H 5.050008 4.920173 5.643156 5.758454 2.573705 17 H 5.544007 5.683255 6.218958 6.006294 3.172381 11 12 13 14 15 11 N 0.000000 12 N 2.161200 0.000000 13 Cl 4.288398 3.662000 0.000000 14 C 3.601130 1.487953 3.448673 0.000000 15 H 4.171129 2.097917 4.136830 1.089723 0.000000 16 H 3.871179 2.093510 2.453796 1.100187 1.814564 17 H 4.159851 2.119135 4.066539 1.095477 1.790739 16 17 16 H 0.000000 17 H 1.803995 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.361907 0.274201 0.017604 2 6 0 -1.664116 1.438919 0.039491 3 1 0 0.831835 -0.703248 -0.010183 4 1 0 -3.417838 0.081780 0.029282 5 1 0 -2.005521 2.456512 0.077823 6 6 0 -1.698467 -2.200207 0.008495 7 1 0 -0.758946 -2.741305 -0.104750 8 1 0 -2.163061 -2.469274 0.962137 9 1 0 -2.365988 -2.447284 -0.818966 10 6 0 -0.161860 -0.231666 -0.057367 11 7 0 -1.404703 -0.753552 -0.034414 12 7 0 -0.308066 1.108564 -0.008029 13 17 0 2.882888 -0.687945 0.016802 14 6 0 0.821731 2.076793 -0.017855 15 1 0 0.709278 2.733048 0.844804 16 1 0 1.750246 1.488751 0.031935 17 1 0 0.787994 2.662767 -0.942823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601305 1.0146993 0.7068331 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.7425724939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.32D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001855 0.002979 -0.003380 Ang= 0.56 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778525216 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004930997 -0.001231132 0.000523051 2 6 0.003467527 0.002923841 0.001033224 3 1 -0.008428983 0.002305139 0.005613816 4 1 -0.000024545 -0.000458070 -0.000447687 5 1 0.000082553 0.000211766 0.000278772 6 6 -0.000271560 -0.001588461 0.002149389 7 1 -0.000374140 0.000129883 0.000146771 8 1 0.000948334 0.001457924 0.000914920 9 1 -0.001074894 -0.001507206 0.000019366 10 6 0.012146488 -0.000464677 -0.008930516 11 7 -0.002168384 -0.005889082 -0.002000367 12 7 0.001866233 0.003272133 0.002606154 13 17 0.001183794 -0.000254621 -0.000839039 14 6 0.000544313 0.000488708 0.001920699 15 1 -0.001039239 0.002225617 -0.001267073 16 1 -0.000562940 -0.000443404 -0.000598271 17 1 -0.001363562 -0.001178359 -0.001123208 ------------------------------------------------------------------- Cartesian Forces: Max 0.012146488 RMS 0.003074669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007960165 RMS 0.001991088 Search for a local minimum. Step number 21 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 DE= 1.48D-04 DEPred=-4.52D-04 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.47D+00 DXMaxT set to 8.42D-01 ITU= -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00271 0.01049 0.01174 0.01372 Eigenvalues --- 0.01643 0.01667 0.02016 0.02220 0.03726 Eigenvalues --- 0.04559 0.07128 0.07332 0.07361 0.07779 Eigenvalues --- 0.08316 0.12908 0.15641 0.15979 0.16032 Eigenvalues --- 0.16331 0.16530 0.17239 0.18607 0.19970 Eigenvalues --- 0.23016 0.23928 0.27551 0.31542 0.34677 Eigenvalues --- 0.35417 0.35566 0.35850 0.36855 0.37196 Eigenvalues --- 0.37229 0.37318 0.37441 0.38917 0.40794 Eigenvalues --- 0.44017 0.47544 0.57374 0.66403 0.91938 RFO step: Lambda=-2.36975183D-04 EMin= 6.65734539D-04 Quartic linear search produced a step of -0.52648. Iteration 1 RMS(Cart)= 0.07075562 RMS(Int)= 0.00947169 Iteration 2 RMS(Cart)= 0.01078015 RMS(Int)= 0.00017191 Iteration 3 RMS(Cart)= 0.00015174 RMS(Int)= 0.00010993 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56611 0.00657 0.00456 0.00038 0.00503 2.57114 R2 2.02840 0.00043 0.00042 0.00020 0.00062 2.02902 R3 2.65587 -0.00102 -0.00199 -0.00015 -0.00209 2.65378 R4 2.02961 0.00011 -0.00006 0.00003 -0.00004 2.02957 R5 2.63904 0.00081 0.00176 0.00061 0.00237 2.64141 R6 2.08046 0.00796 0.00960 0.00289 0.01249 2.09295 R7 3.87637 -0.00106 -0.00905 -0.00427 -0.01332 3.86306 R8 2.05998 0.00042 0.00079 0.00036 0.00114 2.06113 R9 2.06809 -0.00151 -0.00183 -0.00101 -0.00284 2.06524 R10 2.06259 0.00059 -0.00072 0.00086 0.00014 2.06274 R11 2.79075 0.00179 0.00273 -0.00039 0.00234 2.79309 R12 2.54766 0.00191 0.00221 0.00003 0.00218 2.54984 R13 2.54940 -0.00014 0.00016 -0.00055 -0.00047 2.54893 R14 2.81182 0.00108 0.00166 -0.00006 0.00160 2.81342 R15 2.05928 0.00145 0.00060 0.00115 0.00175 2.06102 R16 2.07905 0.00035 -0.00008 0.00091 0.00082 2.07988 R17 2.07015 -0.00198 -0.00186 -0.00126 -0.00312 2.06703 A1 2.29041 -0.00096 -0.00229 -0.00037 -0.00268 2.28773 A2 1.85234 0.00230 0.00352 0.00065 0.00423 1.85657 A3 2.14042 -0.00135 -0.00123 -0.00029 -0.00154 2.13887 A4 2.27823 0.00082 0.00090 0.00003 0.00092 2.27914 A5 1.87081 -0.00126 -0.00202 0.00000 -0.00200 1.86881 A6 2.13413 0.00043 0.00113 -0.00002 0.00110 2.13523 A7 2.69025 -0.00289 -0.01228 0.00235 -0.00993 2.68032 A8 1.91173 0.00060 0.00104 -0.00018 0.00086 1.91260 A9 1.91344 -0.00077 0.00099 0.00029 0.00126 1.91469 A10 1.88786 -0.00007 0.00736 -0.00104 0.00631 1.89418 A11 1.92339 -0.00035 -0.00251 0.00025 -0.00223 1.92116 A12 1.92902 -0.00247 -0.00480 -0.00608 -0.01087 1.91815 A13 1.89798 0.00307 -0.00196 0.00680 0.00484 1.90282 A14 2.29901 -0.00212 -0.00364 -0.00222 -0.00525 2.29375 A15 2.11974 -0.00281 0.00237 0.00073 0.00370 2.12345 A16 1.85880 0.00510 0.00422 0.00170 0.00620 1.86500 A17 2.18927 0.00284 0.00516 0.00148 0.00660 2.19587 A18 1.92348 -0.00405 -0.00400 -0.00129 -0.00548 1.91800 A19 2.16890 0.00122 -0.00044 0.00068 0.00020 2.16911 A20 1.91929 -0.00209 -0.00170 -0.00107 -0.00291 1.91638 A21 2.19394 0.00603 0.00897 0.00241 0.01147 2.20541 A22 2.16991 -0.00394 -0.00734 -0.00129 -0.00855 2.16136 A23 1.88419 0.00321 0.00709 0.00194 0.00903 1.89322 A24 1.86786 -0.00159 -0.00296 -0.00172 -0.00467 1.86319 A25 1.90738 -0.00091 -0.00259 -0.00031 -0.00289 1.90448 A26 1.95320 -0.00132 -0.00430 -0.00329 -0.00759 1.94561 A27 1.92102 0.00011 0.00343 0.00079 0.00422 1.92524 A28 1.92848 0.00052 -0.00072 0.00255 0.00184 1.93032 D1 0.00459 0.00015 -0.00167 0.00338 0.00173 0.00632 D2 -3.12957 0.00000 -0.00385 0.00254 -0.00131 -3.13088 D3 3.14090 -0.00046 0.00033 0.00121 0.00156 -3.14072 D4 0.00674 -0.00060 -0.00184 0.00037 -0.00147 0.00527 D5 3.07343 0.00117 0.02359 0.01589 0.03948 3.11291 D6 -0.01060 0.00082 0.00364 -0.00030 0.00334 -0.00726 D7 -0.07287 0.00063 0.02538 0.01395 0.03933 -0.03354 D8 3.12628 0.00028 0.00543 -0.00224 0.00319 3.12947 D9 -0.00085 0.00024 -0.00050 -0.00032 -0.00080 -0.00165 D10 3.13051 0.00017 -0.00547 0.00536 -0.00005 3.13046 D11 -3.13576 0.00011 -0.00245 -0.00107 -0.00353 -3.13929 D12 -0.00440 0.00003 -0.00743 0.00460 -0.00278 -0.00718 D13 -3.13882 -0.00051 -0.14153 0.03568 -0.10587 3.03850 D14 -0.12755 0.00170 -0.06817 0.03818 -0.02997 -0.15752 D15 3.08857 0.00040 -0.30395 0.06149 -0.24247 2.84610 D16 -0.11840 0.00065 -0.28132 0.07982 -0.20147 -0.31987 D17 -1.10182 -0.00038 -0.30100 0.05701 -0.24399 -1.34581 D18 1.97439 -0.00013 -0.27837 0.07535 -0.20299 1.77140 D19 1.01167 -0.00037 -0.30825 0.05790 -0.25039 0.76128 D20 -2.19530 -0.00012 -0.28562 0.07623 -0.20939 -2.40469 D21 3.03573 0.00094 0.06131 0.00233 0.06368 3.09941 D22 -0.04911 0.00052 0.04156 -0.01367 0.02795 -0.02116 D23 0.01002 -0.00065 -0.00393 0.00011 -0.00381 0.00622 D24 -3.07482 -0.00107 -0.02367 -0.01588 -0.03953 -3.11435 D25 -3.04594 -0.00112 -0.05435 -0.00156 -0.05586 -3.10180 D26 0.10572 -0.00112 -0.04967 -0.00717 -0.05673 0.04899 D27 -0.00568 0.00025 0.00273 0.00012 0.00284 -0.00284 D28 -3.13721 0.00025 0.00741 -0.00549 0.00196 -3.13525 D29 0.94974 0.00088 0.09274 -0.00880 0.08393 1.03367 D30 3.05505 0.00018 0.08985 -0.01260 0.07724 3.13230 D31 -1.13948 -0.00062 0.08590 -0.01072 0.07517 -1.06430 D32 -2.20350 0.00081 0.08717 -0.00234 0.08484 -2.11866 D33 -0.09819 0.00011 0.08428 -0.00614 0.07815 -0.02003 D34 1.99047 -0.00069 0.08033 -0.00425 0.07609 2.06655 Item Value Threshold Converged? Maximum Force 0.007960 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.322011 0.001800 NO RMS Displacement 0.078887 0.001200 NO Predicted change in Energy=-3.505383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515092 -1.223885 -0.210871 2 6 0 1.926565 0.072520 -0.245823 3 1 0 -1.307765 0.515106 0.219796 4 1 0 2.064660 -2.141327 -0.306414 5 1 0 2.905949 0.491275 -0.383413 6 6 0 -0.763442 -2.370894 0.069328 7 1 0 -1.704800 -2.065997 0.528146 8 1 0 -0.953657 -2.756766 -0.935315 9 1 0 -0.287287 -3.138848 0.681708 10 6 0 -0.294980 0.085089 0.093319 11 7 0 0.126403 -1.193027 -0.004229 12 7 0 0.793314 0.868094 -0.054569 13 17 0 -2.618452 2.055280 0.517930 14 6 0 0.757549 2.355576 -0.003212 15 1 0 1.143556 2.743328 -0.946694 16 1 0 -0.293858 2.642524 0.150340 17 1 0 1.376213 2.700247 0.830401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360587 0.000000 3 H 3.343364 3.297510 0.000000 4 H 1.073710 2.218977 4.325134 0.000000 5 H 2.214955 1.074002 4.256737 2.764831 0.000000 6 C 2.566293 3.647702 2.940735 2.862175 4.675619 7 H 3.409253 4.284751 2.629602 3.861476 5.350662 8 H 2.994873 4.095844 3.487810 3.143965 5.074536 9 H 2.777112 4.009282 3.821795 2.739177 4.950660 10 C 2.254397 2.247318 1.107539 3.268733 3.261626 11 N 1.404318 2.213720 2.241594 2.178859 3.272083 12 N 2.218506 1.397774 2.148118 3.276639 2.171026 13 Cl 5.326374 5.017153 2.044241 6.342128 5.811844 14 C 3.664633 2.576393 2.775353 4.692825 2.869807 15 H 4.051944 2.870111 3.512071 5.011810 2.914628 16 H 4.283911 3.419377 2.357698 5.353173 3.892496 17 H 4.062308 2.892420 3.514459 5.020672 2.948388 6 7 8 9 10 6 C 0.000000 7 H 1.090702 0.000000 8 H 1.092880 1.784124 0.000000 9 H 1.091552 1.784358 1.790195 0.000000 10 C 2.500377 2.608417 3.093232 3.277199 0.000000 11 N 1.478041 2.097333 2.116301 2.104250 1.349319 12 N 3.595815 3.897310 4.119130 4.214901 1.348834 13 Cl 4.820095 4.221349 5.295211 5.695622 3.075787 14 C 4.965702 5.088792 5.471113 5.634669 2.504445 15 H 5.551955 5.780821 5.886379 6.268891 3.196442 16 H 5.036013 4.929875 5.546739 5.805743 2.558071 17 H 5.556422 5.683404 6.190722 6.073251 3.189863 11 12 13 14 15 11 N 0.000000 12 N 2.166916 0.000000 13 Cl 4.284668 3.657501 0.000000 14 C 3.604293 1.488798 3.429161 0.000000 15 H 4.173455 2.105958 4.095269 1.090647 0.000000 16 H 3.861601 2.091060 2.425637 1.100624 1.811022 17 H 4.173274 2.116536 4.058444 1.093825 1.792777 16 17 16 H 0.000000 17 H 1.804149 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.361002 0.281204 -0.015463 2 6 0 -1.661758 1.448268 -0.000759 3 1 0 0.831881 -0.708952 0.040887 4 1 0 -3.417770 0.092098 -0.033703 5 1 0 -2.002284 2.466854 0.001247 6 6 0 -1.703159 -2.199171 0.013679 7 1 0 -0.805408 -2.740205 -0.287908 8 1 0 -1.992955 -2.503863 1.022424 9 1 0 -2.512468 -2.408958 -0.688102 10 6 0 -0.164916 -0.228007 -0.000726 11 7 0 -1.408756 -0.750930 -0.009403 12 7 0 -0.304675 1.113545 0.006892 13 17 0 2.875519 -0.692973 -0.006114 14 6 0 0.839407 2.066218 0.009917 15 1 0 0.761892 2.696564 0.896577 16 1 0 1.757496 1.459401 0.025945 17 1 0 0.798382 2.678235 -0.895735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2617026 1.0163788 0.7076217 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.7526319440 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.37D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Lowest energy guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001046 0.001794 -0.001608 Ang= 0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000816 -0.001241 0.001771 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779025356 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887029 -0.000591442 -0.000213853 2 6 0.001811353 0.001459504 0.000421416 3 1 -0.004664280 0.001257074 0.003651142 4 1 0.000040047 -0.000246224 -0.000280743 5 1 0.000070453 0.000103953 0.000308313 6 6 -0.000171923 -0.000928047 -0.000341892 7 1 0.000166892 0.000349834 -0.000081427 8 1 0.000167414 -0.000135334 0.000246550 9 1 -0.000525879 -0.000250965 0.000187506 10 6 0.007112997 -0.000287860 -0.005246085 11 7 -0.001062500 -0.002828261 0.001423661 12 7 0.000863150 0.001411707 0.001107981 13 17 0.000416220 -0.000060951 -0.000541039 14 6 0.000444434 0.000268995 0.001040434 15 1 -0.000620366 0.001279560 -0.000735286 16 1 -0.000420159 -0.000124835 -0.000356107 17 1 -0.000740825 -0.000676709 -0.000590571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007112997 RMS 0.001727872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704310 RMS 0.001050426 Search for a local minimum. Step number 22 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 DE= -3.52D-04 DEPred=-3.51D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 1.4162D+00 2.5989D+00 Trust test= 1.00D+00 RLast= 8.66D-01 DXMaxT set to 1.42D+00 ITU= 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00276 0.01048 0.01165 0.01370 Eigenvalues --- 0.01646 0.01677 0.02018 0.02148 0.03724 Eigenvalues --- 0.04554 0.07180 0.07313 0.07425 0.07804 Eigenvalues --- 0.08275 0.12951 0.15638 0.15980 0.16040 Eigenvalues --- 0.16331 0.16574 0.17251 0.18611 0.19851 Eigenvalues --- 0.23017 0.23990 0.27520 0.31705 0.34880 Eigenvalues --- 0.35418 0.35591 0.35849 0.36859 0.37205 Eigenvalues --- 0.37227 0.37314 0.37440 0.38789 0.40764 Eigenvalues --- 0.44102 0.47561 0.56696 0.66272 0.93651 RFO step: Lambda=-1.90132534D-04 EMin= 2.64396702D-04 Quartic linear search produced a step of 0.34389. Iteration 1 RMS(Cart)= 0.06056013 RMS(Int)= 0.00410062 Iteration 2 RMS(Cart)= 0.00428103 RMS(Int)= 0.00004149 Iteration 3 RMS(Cart)= 0.00001550 RMS(Int)= 0.00003975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57114 0.00340 -0.00125 0.00135 0.00006 2.57120 R2 2.02902 0.00026 -0.00006 0.00027 0.00021 2.02922 R3 2.65378 -0.00069 0.00058 -0.00013 0.00044 2.65422 R4 2.02957 0.00007 0.00003 0.00007 0.00010 2.02967 R5 2.64141 0.00047 -0.00033 0.00108 0.00074 2.64215 R6 2.09295 0.00470 -0.00197 0.00403 0.00205 2.09500 R7 3.86306 -0.00039 0.00133 -0.00739 -0.00606 3.85699 R8 2.06113 -0.00008 -0.00012 -0.00035 -0.00047 2.06065 R9 2.06524 -0.00021 0.00022 0.00025 0.00046 2.06571 R10 2.06274 0.00005 0.00052 0.00015 0.00067 2.06340 R11 2.79309 0.00099 -0.00098 -0.00039 -0.00137 2.79173 R12 2.54984 0.00090 -0.00070 0.00012 -0.00055 2.54929 R13 2.54893 -0.00022 -0.00027 -0.00010 -0.00034 2.54859 R14 2.81342 0.00076 -0.00053 0.00080 0.00027 2.81369 R15 2.06102 0.00087 0.00021 0.00053 0.00074 2.06177 R16 2.07988 0.00032 0.00034 0.00023 0.00057 2.08045 R17 2.06703 -0.00108 0.00014 -0.00113 -0.00099 2.06604 A1 2.28773 -0.00054 0.00057 -0.00063 -0.00006 2.28767 A2 1.85657 0.00120 -0.00085 0.00082 -0.00004 1.85653 A3 2.13887 -0.00066 0.00027 -0.00017 0.00011 2.13898 A4 2.27914 0.00044 -0.00027 0.00024 -0.00003 2.27911 A5 1.86881 -0.00069 0.00063 -0.00032 0.00031 1.86911 A6 2.13523 0.00025 -0.00036 0.00009 -0.00027 2.13496 A7 2.68032 -0.00100 0.00461 0.00361 0.00822 2.68854 A8 1.91260 0.00017 -0.00038 -0.00009 -0.00048 1.91212 A9 1.91469 -0.00015 -0.00022 -0.00025 -0.00045 1.91424 A10 1.89418 -0.00077 -0.00264 -0.00538 -0.00802 1.88615 A11 1.92116 -0.00029 0.00087 0.00093 0.00178 1.92294 A12 1.91815 0.00014 -0.00060 0.00304 0.00243 1.92057 A13 1.90282 0.00089 0.00295 0.00167 0.00461 1.90744 A14 2.29375 -0.00140 0.00057 -0.00232 -0.00198 2.29178 A15 2.12345 -0.00126 -0.00027 0.00067 0.00017 2.12361 A16 1.86500 0.00269 -0.00063 0.00189 0.00118 1.86617 A17 2.19587 0.00142 -0.00110 0.00066 -0.00046 2.19540 A18 1.91800 -0.00208 0.00073 -0.00130 -0.00052 1.91748 A19 2.16911 0.00066 0.00036 0.00062 0.00096 2.17006 A20 1.91638 -0.00112 0.00011 -0.00109 -0.00094 1.91544 A21 2.20541 0.00319 -0.00192 0.00327 0.00132 2.20673 A22 2.16136 -0.00207 0.00185 -0.00217 -0.00035 2.16101 A23 1.89322 0.00180 -0.00152 0.00202 0.00049 1.89371 A24 1.86319 -0.00073 0.00032 -0.00030 0.00002 1.86321 A25 1.90448 -0.00056 0.00070 -0.00013 0.00056 1.90504 A26 1.94561 -0.00082 0.00020 -0.00398 -0.00378 1.94182 A27 1.92524 0.00005 -0.00079 0.00120 0.00041 1.92564 A28 1.93032 0.00027 0.00110 0.00123 0.00233 1.93265 D1 0.00632 -0.00004 0.00169 -0.00366 -0.00197 0.00434 D2 -3.13088 -0.00009 0.00206 -0.00565 -0.00359 -3.13447 D3 -3.14072 -0.00031 0.00032 0.00060 0.00091 -3.13980 D4 0.00527 -0.00036 0.00070 -0.00139 -0.00070 0.00457 D5 3.11291 0.00035 -0.00183 -0.00054 -0.00237 3.11054 D6 -0.00726 0.00045 -0.00123 0.00018 -0.00104 -0.00830 D7 -0.03354 0.00011 -0.00305 0.00326 0.00021 -0.03333 D8 3.12947 0.00021 -0.00245 0.00399 0.00154 3.13101 D9 -0.00165 0.00018 0.00005 0.00218 0.00223 0.00058 D10 3.13046 0.00007 0.00356 0.00355 0.00709 3.13756 D11 -3.13929 0.00013 0.00039 0.00039 0.00078 -3.13852 D12 -0.00718 0.00002 0.00390 0.00175 0.00564 -0.00154 D13 3.03850 -0.00012 0.05604 0.03427 0.09031 3.12881 D14 -0.15752 0.00098 0.03422 0.04083 0.07505 -0.08247 D15 2.84610 0.00029 0.11515 0.05984 0.17498 3.02109 D16 -0.31987 0.00015 0.11447 0.05899 0.17345 -0.14642 D17 -1.34581 0.00011 0.11270 0.05826 0.17096 -1.17485 D18 1.77140 -0.00003 0.11202 0.05741 0.16942 1.94083 D19 0.76128 0.00040 0.11524 0.06232 0.17757 0.93885 D20 -2.40469 0.00026 0.11455 0.06147 0.17604 -2.22866 D21 3.09941 0.00057 -0.01815 0.00699 -0.01117 3.08824 D22 -0.02116 0.00065 -0.01754 0.00770 -0.00984 -0.03100 D23 0.00622 -0.00033 0.00125 0.00116 0.00241 0.00862 D24 -3.11435 -0.00025 0.00186 0.00187 0.00373 -3.11062 D25 -3.10180 -0.00068 0.01629 -0.00708 0.00920 -3.09259 D26 0.04899 -0.00061 0.01293 -0.00844 0.00448 0.05347 D27 -0.00284 0.00010 -0.00081 -0.00205 -0.00285 -0.00569 D28 -3.13525 0.00017 -0.00416 -0.00341 -0.00758 3.14036 D29 1.03367 0.00052 -0.03171 0.01152 -0.02020 1.01347 D30 3.13230 0.00011 -0.03213 0.00772 -0.02440 3.10789 D31 -1.06430 -0.00029 -0.03026 0.00895 -0.02131 -1.08561 D32 -2.11866 0.00040 -0.02776 0.01308 -0.01468 -2.13335 D33 -0.02003 0.00000 -0.02817 0.00928 -0.01889 -0.03893 D34 2.06655 -0.00040 -0.02631 0.01051 -0.01580 2.05075 Item Value Threshold Converged? Maximum Force 0.004704 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.262827 0.001800 NO RMS Displacement 0.060653 0.001200 NO Predicted change in Energy=-1.731660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511490 -1.223478 -0.241568 2 6 0 1.923927 0.072783 -0.271444 3 1 0 -1.300699 0.513485 0.262291 4 1 0 2.057269 -2.140456 -0.361421 5 1 0 2.900582 0.491883 -0.426658 6 6 0 -0.761747 -2.370383 0.073130 7 1 0 -1.748035 -2.029053 0.389064 8 1 0 -0.836603 -2.848315 -0.907125 9 1 0 -0.364260 -3.075121 0.806346 10 6 0 -0.288853 0.084189 0.117638 11 7 0 0.127478 -1.193194 -0.004171 12 7 0 0.796022 0.868152 -0.047650 13 17 0 -2.624779 2.045552 0.518009 14 6 0 0.760495 2.355467 0.012182 15 1 0 1.141765 2.749126 -0.931233 16 1 0 -0.291022 2.641776 0.168317 17 1 0 1.382029 2.695881 0.844719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360621 0.000000 3 H 3.343549 3.298077 0.000000 4 H 1.073820 2.219077 4.325318 0.000000 5 H 2.215017 1.074053 4.257450 2.764894 0.000000 6 C 2.565547 3.647004 2.939889 2.861565 4.674934 7 H 3.416306 4.282206 2.584701 3.880203 5.350716 8 H 2.931996 4.069082 3.589515 3.028755 5.035308 9 H 2.836396 4.038159 3.748467 2.846240 4.990292 10 C 2.253942 2.246756 1.108627 3.268460 3.261130 11 N 1.404550 2.213902 2.241305 2.179226 3.272321 12 N 2.219103 1.398165 2.148975 3.277334 2.171267 13 Cl 5.326560 5.020537 2.041031 6.341738 5.816864 14 C 3.665683 2.577725 2.775603 4.694095 2.871498 15 H 4.048941 2.865294 3.519691 5.007080 2.905715 16 H 4.284536 3.420398 2.357520 5.353956 3.893890 17 H 4.069171 2.901744 3.507008 5.029998 2.963108 6 7 8 9 10 6 C 0.000000 7 H 1.090451 0.000000 8 H 1.093125 1.783817 0.000000 9 H 1.091906 1.784156 1.791796 0.000000 10 C 2.500107 2.582378 3.154322 3.234385 0.000000 11 N 1.477318 2.090656 2.117594 2.107224 1.349029 12 N 3.595739 3.880302 4.149252 4.198210 1.348655 13 Cl 4.813449 4.169858 5.401714 5.604853 3.076328 14 C 4.965339 5.065449 5.520434 5.602415 2.504187 15 H 5.553510 5.738042 5.936823 6.261721 3.201357 16 H 5.035115 4.897781 5.620973 5.752856 2.558090 17 H 5.555011 5.685941 6.223294 6.029549 3.184560 11 12 13 14 15 11 N 0.000000 12 N 2.167485 0.000000 13 Cl 4.282181 3.661710 0.000000 14 C 3.604715 1.488941 3.436857 0.000000 15 H 4.174939 2.106732 4.096606 1.091039 0.000000 16 H 3.861592 2.091423 2.433966 1.100926 1.809258 17 H 4.173658 2.116676 4.072367 1.093300 1.792921 16 17 16 H 0.000000 17 H 1.805421 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.362259 0.273103 0.005471 2 6 0 -1.668385 1.443451 0.016169 3 1 0 0.835666 -0.702900 0.001645 4 1 0 -3.418387 0.079000 0.007962 5 1 0 -2.013680 2.460343 0.033306 6 6 0 -1.692427 -2.203458 0.005649 7 1 0 -0.752867 -2.736736 -0.142422 8 1 0 -2.125738 -2.486067 0.968611 9 1 0 -2.383987 -2.445244 -0.804007 10 6 0 -0.164277 -0.225008 -0.026394 11 7 0 -1.404987 -0.754512 -0.014466 12 7 0 -0.309336 1.115626 -0.003388 13 17 0 2.876647 -0.689241 0.006277 14 6 0 0.831265 2.072689 -0.005587 15 1 0 0.754978 2.704273 0.880781 16 1 0 1.751913 1.469260 0.012290 17 1 0 0.785864 2.682708 -0.911744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2575721 1.0169995 0.7075362 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.7105209778 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.37D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000350 0.000897 -0.001508 Ang= 0.21 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779227643 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002744933 -0.000549235 -0.000092409 2 6 0.001870245 0.001554048 0.000378993 3 1 -0.004310481 0.001165036 0.003190603 4 1 0.000031614 -0.000174330 -0.000247892 5 1 0.000052937 0.000081885 0.000228070 6 6 -0.000577397 -0.000696112 0.000553708 7 1 -0.000205601 -0.000053105 0.000048421 8 1 0.000400040 0.000341636 0.000396827 9 1 -0.000479775 -0.000385416 -0.000007617 10 6 0.006051900 -0.000015162 -0.005202110 11 7 -0.000303968 -0.002885545 0.000324639 12 7 0.001056492 0.001154011 0.001339881 13 17 0.000545207 -0.000063335 -0.000433337 14 6 0.000018710 0.000258278 0.000592936 15 1 -0.000543381 0.001031946 -0.000499357 16 1 -0.000223774 -0.000269820 -0.000232400 17 1 -0.000637835 -0.000494780 -0.000338956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051900 RMS 0.001572271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004223079 RMS 0.001004940 Search for a local minimum. Step number 23 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -2.02D-04 DEPred=-1.73D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.3817D+00 1.3349D+00 Trust test= 1.17D+00 RLast= 4.45D-01 DXMaxT set to 1.42D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00274 0.01051 0.01139 0.01294 Eigenvalues --- 0.01525 0.01649 0.01701 0.02036 0.03691 Eigenvalues --- 0.04496 0.07215 0.07272 0.07468 0.07571 Eigenvalues --- 0.08128 0.12607 0.15649 0.15971 0.16210 Eigenvalues --- 0.16316 0.16673 0.17195 0.18251 0.18778 Eigenvalues --- 0.22960 0.24096 0.27468 0.30899 0.32622 Eigenvalues --- 0.35390 0.35489 0.35771 0.36530 0.37125 Eigenvalues --- 0.37262 0.37286 0.37335 0.37759 0.39980 Eigenvalues --- 0.42131 0.45478 0.48125 0.59411 0.70996 RFO step: Lambda=-4.90276318D-04 EMin= 5.72870253D-04 Quartic linear search produced a step of 0.58600. Iteration 1 RMS(Cart)= 0.04580009 RMS(Int)= 0.00225031 Iteration 2 RMS(Cart)= 0.00241643 RMS(Int)= 0.00011522 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00011515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57120 0.00328 0.00004 0.00514 0.00509 2.57629 R2 2.02922 0.00019 0.00012 0.00054 0.00066 2.02989 R3 2.65422 -0.00055 0.00026 -0.00233 -0.00210 2.65212 R4 2.02967 0.00005 0.00006 -0.00006 0.00000 2.02966 R5 2.64215 0.00037 0.00043 0.00206 0.00246 2.64461 R6 2.09500 0.00422 0.00120 0.01480 0.01600 2.11100 R7 3.85699 -0.00046 -0.00355 -0.01246 -0.01602 3.84097 R8 2.06065 0.00018 -0.00028 0.00115 0.00088 2.06153 R9 2.06571 -0.00053 0.00027 -0.00192 -0.00165 2.06405 R10 2.06340 0.00007 0.00039 0.00026 0.00065 2.06405 R11 2.79173 0.00120 -0.00080 0.00364 0.00284 2.79457 R12 2.54929 0.00093 -0.00032 0.00142 0.00117 2.55047 R13 2.54859 -0.00030 -0.00020 -0.00210 -0.00222 2.54637 R14 2.81369 0.00054 0.00016 0.00102 0.00118 2.81487 R15 2.06177 0.00061 0.00043 0.00204 0.00247 2.06424 R16 2.08045 0.00011 0.00034 0.00185 0.00219 2.08264 R17 2.06604 -0.00077 -0.00058 -0.00220 -0.00278 2.06325 A1 2.28767 -0.00056 -0.00003 -0.00504 -0.00507 2.28260 A2 1.85653 0.00118 -0.00002 0.00465 0.00461 1.86114 A3 2.13898 -0.00062 0.00006 0.00039 0.00046 2.13945 A4 2.27911 0.00048 -0.00002 0.00040 0.00040 2.27951 A5 1.86911 -0.00080 0.00018 -0.00304 -0.00289 1.86622 A6 2.13496 0.00032 -0.00016 0.00264 0.00249 2.13745 A7 2.68854 -0.00149 0.00482 0.00088 0.00570 2.69424 A8 1.91212 0.00015 -0.00028 0.00112 0.00082 1.91294 A9 1.91424 -0.00036 -0.00027 -0.00001 -0.00028 1.91396 A10 1.88615 0.00014 -0.00470 0.00306 -0.00165 1.88450 A11 1.92294 -0.00019 0.00104 -0.00151 -0.00047 1.92246 A12 1.92057 -0.00071 0.00142 -0.00723 -0.00581 1.91476 A13 1.90744 0.00098 0.00270 0.00468 0.00738 1.91481 A14 2.29178 -0.00097 -0.00116 -0.00805 -0.00977 2.28201 A15 2.12361 -0.00141 0.00010 0.00496 0.00450 2.12811 A16 1.86617 0.00243 0.00069 0.00641 0.00687 1.87305 A17 2.19540 0.00157 -0.00027 0.00842 0.00801 2.20341 A18 1.91748 -0.00198 -0.00031 -0.00582 -0.00605 1.91143 A19 2.17006 0.00041 0.00056 -0.00214 -0.00172 2.16834 A20 1.91544 -0.00083 -0.00055 -0.00207 -0.00252 1.91292 A21 2.20673 0.00317 0.00077 0.01518 0.01586 2.22259 A22 2.16101 -0.00234 -0.00020 -0.01307 -0.01336 2.14765 A23 1.89371 0.00157 0.00029 0.00850 0.00877 1.90249 A24 1.86321 -0.00084 0.00001 -0.00673 -0.00671 1.85650 A25 1.90504 -0.00040 0.00033 -0.00015 0.00016 1.90520 A26 1.94182 -0.00058 -0.00222 -0.00625 -0.00845 1.93337 A27 1.92564 0.00006 0.00024 0.00334 0.00355 1.92919 A28 1.93265 0.00020 0.00137 0.00124 0.00260 1.93525 D1 0.00434 0.00002 -0.00116 -0.00266 -0.00382 0.00052 D2 -3.13447 0.00000 -0.00210 -0.00303 -0.00514 -3.13961 D3 -3.13980 -0.00032 0.00054 -0.00346 -0.00290 3.14048 D4 0.00457 -0.00035 -0.00041 -0.00383 -0.00421 0.00035 D5 3.11054 0.00052 -0.00139 0.03407 0.03265 -3.14000 D6 -0.00830 0.00052 -0.00061 0.01241 0.01175 0.00345 D7 -0.03333 0.00021 0.00012 0.03334 0.03346 0.00013 D8 3.13101 0.00021 0.00090 0.01168 0.01257 -3.13961 D9 0.00058 0.00008 0.00131 -0.00589 -0.00463 -0.00405 D10 3.13756 0.00004 0.00416 0.00347 0.00767 -3.13796 D11 -3.13852 0.00006 0.00045 -0.00622 -0.00581 3.13886 D12 -0.00154 0.00001 0.00331 0.00314 0.00650 0.00496 D13 3.12881 -0.00029 0.05292 -0.01803 0.03497 -3.11940 D14 -0.08247 0.00090 0.04398 0.05364 0.09753 0.01507 D15 3.02109 0.00022 0.10254 -0.00004 0.10247 3.12356 D16 -0.14642 0.00020 0.10164 0.02462 0.12627 -0.02015 D17 -1.17485 0.00007 0.10018 -0.00105 0.09912 -1.07574 D18 1.94083 0.00005 0.09928 0.02361 0.12291 2.06374 D19 0.93885 0.00001 0.10406 -0.00448 0.09955 1.03840 D20 -2.22866 -0.00001 0.10316 0.02018 0.12335 -2.10531 D21 3.08824 0.00050 -0.00654 0.04783 0.04107 3.12931 D22 -0.03100 0.00048 -0.00577 0.02638 0.02053 -0.01047 D23 0.00862 -0.00045 0.00141 -0.01596 -0.01457 -0.00595 D24 -3.11062 -0.00048 0.00219 -0.03741 -0.03511 3.13745 D25 -3.09259 -0.00062 0.00539 -0.04226 -0.03717 -3.12976 D26 0.05347 -0.00059 0.00263 -0.05141 -0.04893 0.00453 D27 -0.00569 0.00023 -0.00167 0.01347 0.01187 0.00618 D28 3.14036 0.00025 -0.00444 0.00432 0.00011 3.14047 D29 1.01347 0.00042 -0.01184 0.01361 0.00179 1.01527 D30 3.10789 0.00010 -0.01430 0.00703 -0.00728 3.10062 D31 -1.08561 -0.00035 -0.01249 0.00458 -0.00792 -1.09353 D32 -2.13335 0.00038 -0.00860 0.02426 0.01566 -2.11768 D33 -0.03893 0.00006 -0.01107 0.01768 0.00659 -0.03233 D34 2.05075 -0.00040 -0.00926 0.01522 0.00595 2.05671 Item Value Threshold Converged? Maximum Force 0.004223 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.186738 0.001800 NO RMS Displacement 0.045884 0.001200 NO Predicted change in Energy=-2.969726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511866 -1.226175 -0.267571 2 6 0 1.935496 0.069555 -0.283197 3 1 0 -1.291807 0.515190 0.282499 4 1 0 2.054470 -2.143442 -0.401904 5 1 0 2.915214 0.482940 -0.434367 6 6 0 -0.766726 -2.365442 0.080111 7 1 0 -1.773287 -2.001061 0.290246 8 1 0 -0.765836 -2.916138 -0.863151 9 1 0 -0.432841 -3.012793 0.894032 10 6 0 -0.276647 0.086861 0.098430 11 7 0 0.129847 -1.194145 -0.025413 12 7 0 0.810491 0.868868 -0.050884 13 17 0 -2.621434 2.029610 0.546888 14 6 0 0.757713 2.355770 0.020861 15 1 0 1.128631 2.770641 -0.919100 16 1 0 -0.300585 2.621933 0.174981 17 1 0 1.370494 2.696120 0.857966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363313 0.000000 3 H 3.345969 3.306673 0.000000 4 H 1.074171 2.219369 4.328314 0.000000 5 H 2.217719 1.074052 4.267782 2.764021 0.000000 6 C 2.571146 3.655572 2.935083 2.870674 4.683444 7 H 3.421088 4.286182 2.561914 3.892438 5.355126 8 H 2.898037 4.067911 3.655567 2.960394 5.028689 9 H 2.884998 4.061497 3.682181 2.936314 5.019389 10 C 2.248732 2.244886 1.117093 3.264765 3.260173 11 N 1.403440 2.218954 2.244490 2.178781 3.276908 12 N 2.219929 1.399467 2.157751 3.277912 2.173904 13 Cl 5.324251 5.029560 2.032555 6.338663 5.831769 14 C 3.671821 2.589673 2.767078 4.701406 2.893016 15 H 4.067665 2.889856 3.519860 5.027214 2.942860 16 H 4.276536 3.424123 2.330760 5.346763 3.909983 17 H 4.083040 2.918960 3.489336 5.047420 2.992399 6 7 8 9 10 6 C 0.000000 7 H 1.090915 0.000000 8 H 1.092250 1.783998 0.000000 9 H 1.092250 1.784644 1.791067 0.000000 10 C 2.500861 2.576072 3.190916 3.203941 0.000000 11 N 1.478822 2.091094 2.114075 2.114114 1.349648 12 N 3.600769 3.876697 4.179815 4.184022 1.347479 13 Cl 4.793152 4.126928 5.467347 5.507838 3.077892 14 C 4.961579 5.045841 5.558389 5.567882 2.494767 15 H 5.565083 5.714262 5.994296 6.258894 3.195754 16 H 5.010009 4.853268 5.653707 5.681959 2.536340 17 H 5.549070 5.680597 6.246886 5.987070 3.177766 11 12 13 14 15 11 N 0.000000 12 N 2.172544 0.000000 13 Cl 4.276643 3.671889 0.000000 14 C 3.605309 1.489567 3.435363 0.000000 15 H 4.185185 2.114651 4.094049 1.092348 0.000000 16 H 3.845501 2.087760 2.423943 1.102085 1.806042 17 H 4.177766 2.116238 4.059126 1.091826 1.794998 16 17 16 H 0.000000 17 H 1.806787 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.365204 0.258096 0.011629 2 6 0 -1.685132 1.439670 0.009262 3 1 0 0.843148 -0.691430 -0.008122 4 1 0 -3.420101 0.055704 0.020160 5 1 0 -2.043094 2.452294 0.015805 6 6 0 -1.665032 -2.215812 -0.006721 7 1 0 -0.704774 -2.732639 -0.036524 8 1 0 -2.203513 -2.495168 0.901579 9 1 0 -2.252372 -2.480477 -0.888761 10 6 0 -0.166581 -0.213576 -0.007923 11 7 0 -1.400258 -0.760894 -0.001961 12 7 0 -0.321598 1.124955 -0.006144 13 17 0 2.875625 -0.680698 0.006070 14 6 0 0.825175 2.075589 -0.009966 15 1 0 0.759833 2.715336 0.873028 16 1 0 1.738913 1.460141 0.019989 17 1 0 0.789984 2.675880 -0.921282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507838 1.0188467 0.7077457 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.5837407709 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000257 0.000727 -0.002639 Ang= 0.32 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779503441 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025116 -0.000253481 0.000260982 2 6 0.000231414 0.000008798 0.000324983 3 1 -0.000317999 0.000179995 0.000315637 4 1 -0.000041476 -0.000067111 0.000001886 5 1 -0.000026976 0.000054136 0.000025374 6 6 -0.000228562 -0.000011682 -0.000248524 7 1 0.000129104 -0.000050392 -0.000002342 8 1 0.000020142 -0.000063562 0.000065826 9 1 -0.000008633 0.000108010 -0.000050610 10 6 -0.000075712 -0.000055828 0.000673789 11 7 0.000215553 -0.000390338 -0.000395556 12 7 0.000155359 0.000209994 -0.000889468 13 17 0.000295478 -0.000089224 -0.000164150 14 6 -0.000558829 0.000345998 -0.000790166 15 1 -0.000089986 -0.000107193 0.000207715 16 1 0.000512335 0.000206518 0.000517607 17 1 -0.000186094 -0.000024638 0.000147018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889468 RMS 0.000288372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675114 RMS 0.000195760 Search for a local minimum. Step number 24 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 24 DE= -2.76D-04 DEPred=-2.97D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.3817D+00 9.4654D-01 Trust test= 9.29D-01 RLast= 3.16D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00241 0.01057 0.01129 0.01418 Eigenvalues --- 0.01523 0.01654 0.01717 0.02051 0.03879 Eigenvalues --- 0.04473 0.07156 0.07251 0.07432 0.07576 Eigenvalues --- 0.08146 0.12681 0.15643 0.15967 0.16210 Eigenvalues --- 0.16331 0.16698 0.17290 0.18571 0.18772 Eigenvalues --- 0.23031 0.24123 0.27491 0.29543 0.32341 Eigenvalues --- 0.35401 0.35500 0.35858 0.36585 0.37123 Eigenvalues --- 0.37263 0.37302 0.37351 0.37729 0.39935 Eigenvalues --- 0.41983 0.45179 0.48157 0.59103 0.70724 RFO step: Lambda=-8.59470699D-05 EMin= 6.05777093D-04 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.02208680 RMS(Int)= 0.00050636 Iteration 2 RMS(Cart)= 0.00052507 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57629 0.00038 -0.00007 0.00179 0.00173 2.57802 R2 2.02989 0.00004 -0.00001 0.00028 0.00027 2.03016 R3 2.65212 -0.00003 0.00003 -0.00002 0.00001 2.65213 R4 2.02966 -0.00001 0.00000 0.00001 0.00001 2.02968 R5 2.64461 0.00021 -0.00003 0.00188 0.00185 2.64646 R6 2.11100 0.00008 -0.00021 0.00236 0.00215 2.11315 R7 3.84097 -0.00028 0.00021 -0.00782 -0.00761 3.83336 R8 2.06153 -0.00014 -0.00001 -0.00028 -0.00029 2.06124 R9 2.06405 -0.00002 0.00002 -0.00079 -0.00077 2.06328 R10 2.06405 -0.00010 -0.00001 -0.00036 -0.00036 2.06369 R11 2.79457 0.00005 -0.00004 0.00008 0.00005 2.79462 R12 2.55047 0.00042 -0.00002 0.00168 0.00166 2.55212 R13 2.54637 0.00020 0.00003 0.00187 0.00189 2.54825 R14 2.81487 0.00044 -0.00002 0.00280 0.00278 2.81766 R15 2.06424 -0.00025 -0.00003 -0.00152 -0.00155 2.06268 R16 2.08264 -0.00037 -0.00003 -0.00248 -0.00250 2.08013 R17 2.06325 0.00000 0.00004 -0.00080 -0.00076 2.06249 A1 2.28260 0.00006 0.00007 0.00090 0.00097 2.28357 A2 1.86114 0.00001 -0.00006 0.00083 0.00075 1.86189 A3 2.13945 -0.00008 -0.00001 -0.00172 -0.00172 2.13772 A4 2.27951 0.00003 -0.00001 0.00128 0.00128 2.28079 A5 1.86622 0.00007 0.00004 0.00003 0.00005 1.86627 A6 2.13745 -0.00010 -0.00003 -0.00130 -0.00133 2.13612 A7 2.69424 -0.00068 -0.00007 -0.01072 -0.01079 2.68345 A8 1.91294 0.00001 -0.00001 0.00010 0.00009 1.91303 A9 1.91396 0.00000 0.00000 -0.00042 -0.00041 1.91355 A10 1.88450 0.00001 0.00002 0.00121 0.00123 1.88573 A11 1.92246 -0.00002 0.00001 -0.00042 -0.00041 1.92206 A12 1.91476 0.00011 0.00008 -0.00141 -0.00134 1.91342 A13 1.91481 -0.00012 -0.00010 0.00097 0.00087 1.91569 A14 2.28201 0.00036 0.00013 -0.00075 -0.00060 2.28140 A15 2.12811 -0.00046 -0.00006 -0.00036 -0.00040 2.12771 A16 1.87305 0.00010 -0.00009 0.00108 0.00095 1.87400 A17 2.20341 0.00003 -0.00010 -0.00022 -0.00033 2.20308 A18 1.91143 -0.00004 0.00008 -0.00069 -0.00066 1.91077 A19 2.16834 0.00002 0.00002 0.00093 0.00095 2.16929 A20 1.91292 -0.00013 0.00003 -0.00113 -0.00114 1.91178 A21 2.22259 0.00024 -0.00021 0.00063 0.00042 2.22301 A22 2.14765 -0.00010 0.00017 0.00057 0.00074 2.14839 A23 1.90249 0.00004 -0.00011 0.00228 0.00217 1.90465 A24 1.85650 0.00049 0.00009 0.00309 0.00318 1.85968 A25 1.90520 -0.00019 0.00000 -0.00355 -0.00355 1.90165 A26 1.93337 0.00005 0.00011 -0.00302 -0.00292 1.93045 A27 1.92919 0.00008 -0.00005 0.00404 0.00399 1.93319 A28 1.93525 -0.00046 -0.00003 -0.00285 -0.00289 1.93237 D1 0.00052 -0.00004 0.00005 -0.00205 -0.00200 -0.00148 D2 -3.13961 -0.00008 0.00007 -0.00567 -0.00561 3.13797 D3 3.14048 0.00006 0.00004 0.00401 0.00405 -3.13866 D4 0.00035 0.00002 0.00005 0.00038 0.00043 0.00079 D5 -3.14000 -0.00014 -0.00042 0.00083 0.00041 -3.13958 D6 0.00345 -0.00018 -0.00015 -0.01085 -0.01100 -0.00755 D7 0.00013 -0.00005 -0.00043 0.00628 0.00584 0.00597 D8 -3.13961 -0.00009 -0.00016 -0.00541 -0.00557 3.13800 D9 -0.00405 0.00014 0.00006 0.01023 0.01029 0.00624 D10 -3.13796 -0.00001 -0.00010 -0.00075 -0.00085 -3.13880 D11 3.13886 0.00010 0.00008 0.00697 0.00704 -3.13729 D12 0.00496 -0.00005 -0.00008 -0.00401 -0.00409 0.00086 D13 -3.11940 0.00021 -0.00045 0.03329 0.03284 -3.08657 D14 0.01507 -0.00002 -0.00126 0.02676 0.02550 0.04057 D15 3.12356 -0.00004 -0.00132 0.01071 0.00938 3.13294 D16 -0.02015 0.00000 -0.00163 0.02403 0.02240 0.00225 D17 -1.07574 0.00004 -0.00128 0.01073 0.00945 -1.06629 D18 2.06374 0.00008 -0.00159 0.02405 0.02246 2.08620 D19 1.03840 0.00001 -0.00129 0.00993 0.00865 1.04705 D20 -2.10531 0.00006 -0.00159 0.02325 0.02166 -2.08364 D21 3.12931 0.00006 -0.00053 0.01134 0.01081 3.14012 D22 -0.01047 0.00002 -0.00027 -0.00006 -0.00033 -0.01080 D23 -0.00595 0.00026 0.00019 0.01715 0.01734 0.01139 D24 3.13745 0.00023 0.00045 0.00575 0.00620 -3.13953 D25 -3.12976 -0.00007 0.00048 -0.01173 -0.01124 -3.14100 D26 0.00453 0.00008 0.00063 -0.00131 -0.00068 0.00386 D27 0.00618 -0.00025 -0.00015 -0.01692 -0.01707 -0.01089 D28 3.14047 -0.00010 0.00000 -0.00650 -0.00651 3.13397 D29 1.01527 0.00008 -0.00002 0.06057 0.06054 1.07581 D30 3.10062 0.00044 0.00009 0.05994 0.06004 -3.12253 D31 -1.09353 0.00008 0.00010 0.05640 0.05651 -1.03703 D32 -2.11768 -0.00009 -0.00020 0.04823 0.04802 -2.06966 D33 -0.03233 0.00027 -0.00009 0.04760 0.04752 0.01518 D34 2.05671 -0.00009 -0.00008 0.04407 0.04399 2.10069 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.102032 0.001800 NO RMS Displacement 0.022068 0.001200 NO Predicted change in Energy=-4.398174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512541 -1.227341 -0.259455 2 6 0 1.936582 0.069228 -0.274275 3 1 0 -1.292643 0.513369 0.292614 4 1 0 2.054555 -2.145320 -0.392466 5 1 0 2.916416 0.483727 -0.421641 6 6 0 -0.767464 -2.367995 0.072691 7 1 0 -1.778066 -2.005142 0.264488 8 1 0 -0.750156 -2.924934 -0.866266 9 1 0 -0.445322 -3.009201 0.895897 10 6 0 -0.276905 0.085524 0.103753 11 7 0 0.128623 -1.195893 -0.028287 12 7 0 0.809140 0.869580 -0.051658 13 17 0 -2.607839 2.038379 0.536605 14 6 0 0.755418 2.358015 0.018149 15 1 0 1.074638 2.772768 -0.939717 16 1 0 -0.292165 2.624598 0.225933 17 1 0 1.407707 2.698932 0.824062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364229 0.000000 3 H 3.347225 3.308553 0.000000 4 H 1.074316 2.220835 4.329169 0.000000 5 H 2.219217 1.074058 4.269335 2.766865 0.000000 6 C 2.570960 3.656816 2.937080 2.868754 4.684832 7 H 3.421635 4.288576 2.565019 3.891044 5.357555 8 H 2.893067 4.066204 3.668681 2.949354 5.025974 9 H 2.888441 4.064418 3.672929 2.942033 5.023717 10 C 2.248923 2.245595 1.118232 3.264752 3.260660 11 N 1.403445 2.220306 2.246008 2.177901 3.278360 12 N 2.221493 1.400445 2.159376 3.279760 2.174024 13 Cl 5.317535 5.018650 2.028528 6.332806 5.818296 14 C 3.674925 2.592143 2.769947 4.704932 2.894180 15 H 4.081101 2.914599 3.496791 5.044532 2.983329 16 H 4.281355 3.427454 2.337240 5.351787 3.911224 17 H 4.074386 2.898517 3.514401 5.036381 2.955522 6 7 8 9 10 6 C 0.000000 7 H 1.090763 0.000000 8 H 1.091843 1.783597 0.000000 9 H 1.092057 1.784102 1.790319 0.000000 10 C 2.502272 2.578799 3.198087 3.198934 0.000000 11 N 1.478847 2.091904 2.112828 2.114619 1.350525 12 N 3.603197 3.880413 4.182502 4.185269 1.348477 13 Cl 4.797742 4.136742 5.482108 5.503057 3.071523 14 C 4.965613 5.051372 5.564035 5.569490 2.497445 15 H 5.553895 5.693545 5.983232 6.253873 3.183831 16 H 5.017507 4.862497 5.674500 5.675562 2.542057 17 H 5.565040 5.708817 6.256313 6.001805 3.191656 11 12 13 14 15 11 N 0.000000 12 N 2.174817 0.000000 13 Cl 4.274090 3.658947 0.000000 14 C 3.609056 1.491039 3.417962 0.000000 15 H 4.180421 2.116900 4.034785 1.091526 0.000000 16 H 3.851992 2.090459 2.408841 1.100760 1.802455 17 H 4.187149 2.114640 4.079654 1.091422 1.796470 16 17 16 H 0.000000 17 H 1.803566 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.362324 0.273803 0.007762 2 6 0 -1.671755 1.450337 0.005997 3 1 0 0.838542 -0.704678 -0.022919 4 1 0 -3.418856 0.079341 0.016814 5 1 0 -2.019799 2.466423 0.012048 6 6 0 -1.685488 -2.206442 -0.002625 7 1 0 -0.730708 -2.733654 -0.017067 8 1 0 -2.239177 -2.475796 0.899039 9 1 0 -2.263440 -2.469435 -0.891104 10 6 0 -0.167739 -0.217056 -0.014743 11 7 0 -1.406797 -0.754096 0.000743 12 7 0 -0.309929 1.123853 -0.003097 13 17 0 2.866834 -0.691638 0.005204 14 6 0 0.846385 2.065199 -0.004927 15 1 0 0.819518 2.666519 0.905634 16 1 0 1.755472 1.445166 -0.033052 17 1 0 0.784886 2.700612 -0.890178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2551524 1.0203933 0.7089227 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6945036714 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000417 -0.000137 0.003348 Ang= -0.39 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779487024 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091120 0.000343658 -0.000637515 2 6 -0.000693066 -0.000211149 -0.000347727 3 1 0.000367617 0.000062144 -0.000384120 4 1 0.000079515 0.000106107 0.000023212 5 1 0.000010437 -0.000078711 -0.000022864 6 6 -0.000080189 0.000123214 -0.000026582 7 1 0.000091419 0.000098718 -0.000025287 8 1 -0.000030417 -0.000167644 -0.000164635 9 1 0.000073796 0.000010549 0.000079079 10 6 -0.000527811 0.000095644 -0.001276661 11 7 0.000713845 0.000715602 0.001463886 12 7 -0.000136627 -0.000664571 0.000963793 13 17 -0.000354346 0.000100807 0.000279205 14 6 0.000183082 -0.000509297 0.000633796 15 1 0.000291077 -0.000054166 -0.000127750 16 1 -0.000535498 -0.000184316 -0.000438982 17 1 0.000456043 0.000213410 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463886 RMS 0.000439472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898601 RMS 0.000284114 Search for a local minimum. Step number 25 out of a maximum of 89 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 21 23 24 25 DE= 1.64D-05 DEPred=-4.40D-05 R=-3.73D-01 Trust test=-3.73D-01 RLast= 1.48D-01 DXMaxT set to 7.08D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00060 0.00354 0.01057 0.01214 0.01402 Eigenvalues --- 0.01466 0.01655 0.01713 0.02065 0.04437 Eigenvalues --- 0.04681 0.07249 0.07283 0.07564 0.07771 Eigenvalues --- 0.08246 0.12632 0.15644 0.15961 0.16208 Eigenvalues --- 0.16361 0.16759 0.17247 0.18431 0.18977 Eigenvalues --- 0.23034 0.24129 0.27542 0.29781 0.32415 Eigenvalues --- 0.35402 0.35494 0.36052 0.36526 0.37165 Eigenvalues --- 0.37267 0.37295 0.37358 0.37647 0.39874 Eigenvalues --- 0.41682 0.44897 0.48122 0.60046 0.71172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 RFO step: Lambda=-7.11538117D-05. DidBck=T Rises=T En-DIIS coefs: 0.45971 0.54029 Iteration 1 RMS(Cart)= 0.01215871 RMS(Int)= 0.00015800 Iteration 2 RMS(Cart)= 0.00016400 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57802 -0.00090 -0.00094 -0.00028 -0.00122 2.57680 R2 2.03016 -0.00005 -0.00015 -0.00002 -0.00017 2.02999 R3 2.65213 -0.00017 -0.00001 -0.00012 -0.00013 2.65200 R4 2.02968 -0.00002 -0.00001 -0.00003 -0.00004 2.02964 R5 2.64646 -0.00042 -0.00100 -0.00020 -0.00120 2.64526 R6 2.11315 0.00003 -0.00116 0.00028 -0.00088 2.11227 R7 3.83336 0.00034 0.00411 -0.00116 0.00295 3.83631 R8 2.06124 -0.00006 0.00015 -0.00023 -0.00007 2.06117 R9 2.06328 0.00023 0.00042 0.00020 0.00061 2.06390 R10 2.06369 0.00008 0.00020 0.00001 0.00020 2.06389 R11 2.79462 -0.00009 -0.00003 0.00001 -0.00001 2.79460 R12 2.55212 -0.00034 -0.00089 0.00020 -0.00070 2.55143 R13 2.54825 -0.00046 -0.00102 -0.00010 -0.00112 2.54714 R14 2.81766 -0.00054 -0.00150 -0.00007 -0.00157 2.81608 R15 2.06268 0.00018 0.00084 -0.00009 0.00075 2.06343 R16 2.08013 0.00038 0.00135 -0.00004 0.00132 2.08145 R17 2.06249 0.00035 0.00041 0.00042 0.00083 2.06332 A1 2.28357 0.00000 -0.00052 0.00013 -0.00039 2.28318 A2 1.86189 -0.00025 -0.00040 -0.00038 -0.00078 1.86110 A3 2.13772 0.00025 0.00093 0.00025 0.00119 2.13891 A4 2.28079 -0.00012 -0.00069 -0.00012 -0.00081 2.27998 A5 1.86627 0.00009 -0.00003 0.00027 0.00024 1.86651 A6 2.13612 0.00004 0.00072 -0.00015 0.00057 2.13669 A7 2.68345 0.00090 0.00583 0.00153 0.00736 2.69081 A8 1.91303 0.00003 -0.00005 0.00031 0.00026 1.91329 A9 1.91355 0.00010 0.00022 -0.00002 0.00020 1.91375 A10 1.88573 -0.00019 -0.00066 -0.00052 -0.00119 1.88454 A11 1.92206 0.00001 0.00022 -0.00002 0.00020 1.92226 A12 1.91342 0.00016 0.00072 0.00061 0.00133 1.91475 A13 1.91569 -0.00011 -0.00047 -0.00036 -0.00083 1.91486 A14 2.28140 0.00002 0.00033 0.00111 0.00143 2.28283 A15 2.12771 0.00055 0.00022 -0.00060 -0.00038 2.12733 A16 1.87400 -0.00056 -0.00051 -0.00049 -0.00100 1.87300 A17 2.20308 -0.00011 0.00018 -0.00006 0.00012 2.20320 A18 1.91077 0.00039 0.00036 0.00046 0.00082 1.91159 A19 2.16929 -0.00028 -0.00051 -0.00038 -0.00089 2.16840 A20 1.91178 0.00033 0.00062 0.00017 0.00079 1.91257 A21 2.22301 -0.00053 -0.00023 -0.00020 -0.00043 2.22259 A22 2.14839 0.00020 -0.00040 0.00003 -0.00036 2.14802 A23 1.90465 -0.00032 -0.00117 -0.00065 -0.00182 1.90284 A24 1.85968 -0.00038 -0.00172 0.00072 -0.00100 1.85869 A25 1.90165 0.00030 0.00192 0.00016 0.00208 1.90373 A26 1.93045 0.00010 0.00158 0.00080 0.00237 1.93283 A27 1.93319 -0.00016 -0.00216 -0.00076 -0.00292 1.93027 A28 1.93237 0.00044 0.00156 -0.00023 0.00133 1.93369 D1 -0.00148 0.00005 0.00108 -0.00006 0.00102 -0.00046 D2 3.13797 0.00012 0.00303 0.00002 0.00306 3.14102 D3 -3.13866 -0.00013 -0.00219 -0.00068 -0.00286 -3.14152 D4 0.00079 -0.00006 -0.00023 -0.00059 -0.00082 -0.00004 D5 -3.13958 0.00014 -0.00022 -0.00183 -0.00205 3.14155 D6 -0.00755 0.00031 0.00594 0.00130 0.00724 -0.00030 D7 0.00597 -0.00002 -0.00315 -0.00237 -0.00553 0.00044 D8 3.13800 0.00015 0.00301 0.00075 0.00376 -3.14142 D9 0.00624 -0.00021 -0.00556 -0.00031 -0.00587 0.00036 D10 -3.13880 -0.00004 0.00046 -0.00069 -0.00024 -3.13904 D11 -3.13729 -0.00015 -0.00381 -0.00023 -0.00404 -3.14132 D12 0.00086 0.00003 0.00221 -0.00062 0.00159 0.00246 D13 -3.08657 -0.00040 -0.01774 0.00041 -0.01734 -3.10390 D14 0.04057 0.00004 -0.01378 0.00243 -0.01135 0.02922 D15 3.13294 0.00009 -0.00507 0.01363 0.00856 3.14150 D16 0.00225 -0.00011 -0.01210 0.01006 -0.00204 0.00021 D17 -1.06629 0.00010 -0.00510 0.01405 0.00894 -1.05735 D18 2.08620 -0.00010 -0.01214 0.01047 -0.00166 2.08454 D19 1.04705 0.00015 -0.00467 0.01418 0.00951 1.05656 D20 -2.08364 -0.00005 -0.01170 0.01061 -0.00109 -2.08474 D21 3.14012 -0.00005 -0.00584 0.00031 -0.00553 3.13459 D22 -0.01080 0.00012 0.00018 0.00336 0.00354 -0.00726 D23 0.01139 -0.00044 -0.00937 -0.00149 -0.01086 0.00053 D24 -3.13953 -0.00027 -0.00335 0.00156 -0.00179 -3.14132 D25 -3.14100 0.00006 0.00607 -0.00050 0.00557 -3.13543 D26 0.00386 -0.00011 0.00037 -0.00014 0.00023 0.00409 D27 -0.01089 0.00040 0.00922 0.00112 0.01034 -0.00055 D28 3.13397 0.00024 0.00351 0.00149 0.00500 3.13897 D29 1.07581 -0.00021 -0.03271 -0.00261 -0.03532 1.04049 D30 -3.12253 -0.00048 -0.03244 -0.00160 -0.03404 3.12662 D31 -1.03703 -0.00001 -0.03053 -0.00138 -0.03191 -1.06894 D32 -2.06966 -0.00002 -0.02595 -0.00304 -0.02898 -2.09864 D33 0.01518 -0.00028 -0.02567 -0.00203 -0.02770 -0.01252 D34 2.10069 0.00019 -0.02377 -0.00181 -0.02558 2.07512 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.058882 0.001800 NO RMS Displacement 0.012171 0.001200 NO Predicted change in Energy=-3.582234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512004 -1.226696 -0.265553 2 6 0 1.935312 0.069427 -0.281111 3 1 0 -1.291997 0.515041 0.289368 4 1 0 2.054359 -2.144141 -0.400103 5 1 0 2.914797 0.483557 -0.431648 6 6 0 -0.766898 -2.366587 0.076698 7 1 0 -1.777053 -2.001860 0.267066 8 1 0 -0.749742 -2.926655 -0.860778 9 1 0 -0.445391 -3.005317 0.902216 10 6 0 -0.277035 0.086209 0.101336 11 7 0 0.129608 -1.194954 -0.025883 12 7 0 0.809496 0.869042 -0.051705 13 17 0 -2.615643 2.032790 0.545598 14 6 0 0.756693 2.356577 0.020185 15 1 0 1.105797 2.771352 -0.927646 16 1 0 -0.296856 2.623858 0.198518 17 1 0 1.387611 2.696650 0.843868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363586 0.000000 3 H 3.347239 3.307498 0.000000 4 H 1.074225 2.219958 4.329517 0.000000 5 H 2.218193 1.074037 4.268252 2.765166 0.000000 6 C 2.570969 3.655699 2.936790 2.869898 4.683654 7 H 3.420885 4.286301 2.563311 3.891667 5.355273 8 H 2.891306 4.064732 3.669080 2.947463 5.024196 9 H 2.891120 4.064734 3.672226 2.947272 5.024172 10 C 2.249219 2.245223 1.117766 3.265165 3.260330 11 N 1.403377 2.219092 2.245981 2.178454 3.277090 12 N 2.220668 1.399812 2.158222 3.278770 2.173763 13 Cl 5.321624 5.024882 2.030088 6.336405 5.825882 14 C 3.673144 2.590556 2.767824 4.702876 2.893056 15 H 4.072807 2.899396 3.510196 5.033899 2.958462 16 H 4.279498 3.426038 2.333596 5.349802 3.910590 17 H 4.079084 2.909957 3.499599 5.042347 2.976074 6 7 8 9 10 6 C 0.000000 7 H 1.090724 0.000000 8 H 1.092168 1.783997 0.000000 9 H 1.092164 1.784283 1.790800 0.000000 10 C 2.501356 2.576345 3.197885 3.198013 0.000000 11 N 1.478841 2.090998 2.114024 2.114097 1.350157 12 N 3.601500 3.877361 4.182480 4.182746 1.347887 13 Cl 4.795023 4.130280 5.482297 5.497245 3.075002 14 C 4.963145 5.047454 5.563991 5.565330 2.495947 15 H 5.560046 5.702780 5.992894 6.254957 3.190771 16 H 5.014013 4.857257 5.668811 5.674934 2.539587 17 H 5.555792 5.694189 6.252652 5.989635 3.183834 11 12 13 14 15 11 N 0.000000 12 N 2.173245 0.000000 13 Cl 4.275667 3.666424 0.000000 14 C 3.606762 1.490207 3.428345 0.000000 15 H 4.183025 2.115147 4.070017 1.091922 0.000000 16 H 3.849098 2.089499 2.417974 1.101457 1.804836 17 H 4.181342 2.115755 4.068872 1.091861 1.795345 16 17 16 H 0.000000 17 H 1.805327 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.364171 0.264545 0.009940 2 6 0 -1.679546 1.443804 0.008227 3 1 0 0.842065 -0.696398 -0.015409 4 1 0 -3.419754 0.065479 0.018695 5 1 0 -2.033245 2.457909 0.014864 6 6 0 -1.673481 -2.211867 -0.004601 7 1 0 -0.715100 -2.732522 -0.014723 8 1 0 -2.229651 -2.484717 0.894876 9 1 0 -2.245705 -2.478464 -0.895840 10 6 0 -0.166810 -0.215199 -0.010905 11 7 0 -1.403030 -0.757969 -0.001860 12 7 0 -0.316743 1.124308 -0.004491 13 17 0 2.872011 -0.685224 0.005807 14 6 0 0.833786 2.071404 -0.007956 15 1 0 0.783842 2.695396 0.886713 16 1 0 1.746456 1.454787 -0.003061 17 1 0 0.786649 2.686843 -0.908609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2527540 1.0194804 0.7082444 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6339025176 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000275 0.000157 -0.001980 Ang= 0.23 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779523431 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070939 0.000051664 -0.000003593 2 6 -0.000005885 0.000049760 0.000009917 3 1 -0.000043512 0.000028180 -0.000059988 4 1 0.000003064 0.000003491 0.000011452 5 1 0.000005861 0.000002273 -0.000010893 6 6 -0.000072543 0.000018709 -0.000023471 7 1 0.000014900 -0.000011979 0.000000091 8 1 0.000017612 -0.000001575 0.000005218 9 1 0.000000773 0.000003113 0.000001105 10 6 -0.000061845 -0.000052890 -0.000019838 11 7 0.000147093 0.000009519 0.000067302 12 7 -0.000002886 -0.000084116 -0.000012673 13 17 0.000026483 0.000006358 0.000036922 14 6 -0.000026612 0.000027651 -0.000084915 15 1 0.000023277 -0.000010498 0.000017202 16 1 0.000027568 -0.000046336 0.000037570 17 1 0.000017591 0.000006678 0.000028592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147093 RMS 0.000039986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087935 RMS 0.000025193 Search for a local minimum. Step number 26 out of a maximum of 89 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 21 23 24 25 26 DE= -3.64D-05 DEPred=-3.58D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.1909D+00 2.5063D-01 Trust test= 1.02D+00 RLast= 8.35D-02 DXMaxT set to 7.08D-01 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00365 0.01041 0.01163 0.01421 Eigenvalues --- 0.01543 0.01656 0.01736 0.02064 0.04475 Eigenvalues --- 0.04773 0.07247 0.07269 0.07543 0.07824 Eigenvalues --- 0.08319 0.12675 0.15641 0.15968 0.16258 Eigenvalues --- 0.16360 0.16772 0.17289 0.18529 0.18939 Eigenvalues --- 0.23039 0.24024 0.27451 0.30466 0.32574 Eigenvalues --- 0.35407 0.35498 0.36016 0.36609 0.37136 Eigenvalues --- 0.37264 0.37291 0.37362 0.37730 0.39982 Eigenvalues --- 0.41873 0.45098 0.48212 0.60020 0.71107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 RFO step: Lambda=-6.87180632D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82034 0.07531 0.10435 Iteration 1 RMS(Cart)= 0.00098426 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57680 -0.00003 0.00004 -0.00010 -0.00007 2.57674 R2 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 R3 2.65200 -0.00004 0.00002 -0.00011 -0.00009 2.65191 R4 2.02964 0.00001 0.00001 0.00001 0.00002 2.02965 R5 2.64526 -0.00007 0.00002 -0.00014 -0.00012 2.64514 R6 2.11227 0.00002 -0.00007 0.00011 0.00005 2.11232 R7 3.83631 -0.00001 0.00026 -0.00015 0.00012 3.83642 R8 2.06117 -0.00002 0.00004 -0.00009 -0.00005 2.06112 R9 2.06390 0.00000 -0.00003 0.00003 0.00000 2.06390 R10 2.06389 0.00000 0.00000 -0.00002 -0.00002 2.06387 R11 2.79460 0.00002 0.00000 0.00006 0.00006 2.79466 R12 2.55143 -0.00002 -0.00005 0.00006 0.00001 2.55144 R13 2.54714 0.00000 0.00000 0.00005 0.00005 2.54719 R14 2.81608 -0.00002 -0.00001 -0.00003 -0.00004 2.81605 R15 2.06343 -0.00001 0.00003 -0.00006 -0.00003 2.06340 R16 2.08145 -0.00003 0.00002 -0.00009 -0.00006 2.08139 R17 2.06332 0.00003 -0.00007 0.00016 0.00009 2.06340 A1 2.28318 -0.00002 -0.00003 0.00001 -0.00002 2.28315 A2 1.86110 0.00002 0.00006 0.00001 0.00007 1.86118 A3 2.13891 -0.00001 -0.00003 -0.00002 -0.00005 2.13886 A4 2.27998 0.00002 0.00001 0.00007 0.00008 2.28006 A5 1.86651 -0.00003 -0.00005 -0.00007 -0.00011 1.86640 A6 2.13669 0.00002 0.00004 0.00000 0.00003 2.13673 A7 2.69081 -0.00007 -0.00020 -0.00046 -0.00065 2.69016 A8 1.91329 0.00001 -0.00006 0.00016 0.00010 1.91339 A9 1.91375 0.00000 0.00001 -0.00001 0.00000 1.91375 A10 1.88454 0.00002 0.00009 0.00011 0.00019 1.88473 A11 1.92226 0.00000 0.00001 -0.00009 -0.00009 1.92217 A12 1.91475 -0.00001 -0.00010 0.00009 -0.00001 1.91474 A13 1.91486 -0.00001 0.00006 -0.00024 -0.00019 1.91467 A14 2.28283 0.00009 -0.00019 0.00045 0.00026 2.28309 A15 2.12733 -0.00004 0.00011 -0.00017 -0.00006 2.12726 A16 1.87300 -0.00005 0.00008 -0.00027 -0.00019 1.87281 A17 2.20320 0.00002 0.00001 0.00003 0.00005 2.20325 A18 1.91159 0.00001 -0.00008 0.00013 0.00005 1.91164 A19 2.16840 -0.00003 0.00006 -0.00016 -0.00010 2.16829 A20 1.91257 0.00005 -0.00002 0.00019 0.00017 1.91274 A21 2.22259 -0.00005 0.00003 -0.00035 -0.00032 2.22227 A22 2.14802 0.00000 -0.00001 0.00016 0.00015 2.14817 A23 1.90284 0.00001 0.00010 0.00001 0.00011 1.90295 A24 1.85869 -0.00005 -0.00015 -0.00013 -0.00028 1.85840 A25 1.90373 -0.00001 0.00000 -0.00014 -0.00014 1.90359 A26 1.93283 0.00005 -0.00012 0.00059 0.00046 1.93329 A27 1.93027 0.00000 0.00011 -0.00015 -0.00004 1.93022 A28 1.93369 0.00000 0.00006 -0.00018 -0.00012 1.93358 D1 -0.00046 0.00000 0.00003 0.00005 0.00007 -0.00039 D2 3.14102 0.00001 0.00004 0.00017 0.00021 3.14123 D3 -3.14152 0.00000 0.00009 -0.00006 0.00003 -3.14149 D4 -0.00004 0.00001 0.00010 0.00006 0.00017 0.00013 D5 3.14155 -0.00001 0.00033 -0.00099 -0.00067 3.14089 D6 -0.00030 0.00000 -0.00015 0.00020 0.00005 -0.00025 D7 0.00044 -0.00001 0.00038 -0.00109 -0.00071 -0.00027 D8 -3.14142 0.00000 -0.00009 0.00011 0.00001 -3.14141 D9 0.00036 -0.00001 -0.00002 -0.00031 -0.00033 0.00003 D10 -3.13904 -0.00001 0.00013 -0.00092 -0.00079 -3.13983 D11 -3.14132 -0.00001 -0.00001 -0.00020 -0.00021 -3.14153 D12 0.00246 -0.00001 0.00014 -0.00081 -0.00067 0.00179 D13 -3.10390 -0.00004 -0.00031 -0.00454 -0.00485 -3.10876 D14 0.02922 -0.00002 -0.00062 -0.00265 -0.00327 0.02595 D15 3.14150 0.00001 -0.00252 0.00096 -0.00156 3.13995 D16 0.00021 0.00000 -0.00197 -0.00040 -0.00237 -0.00216 D17 -1.05735 0.00002 -0.00259 0.00126 -0.00133 -1.05868 D18 2.08454 0.00001 -0.00205 -0.00010 -0.00215 2.08239 D19 1.05656 0.00000 -0.00261 0.00104 -0.00157 1.05499 D20 -2.08474 -0.00001 -0.00206 -0.00032 -0.00238 -2.08712 D21 3.13459 0.00001 -0.00013 0.00129 0.00116 3.13574 D22 -0.00726 0.00002 -0.00060 0.00246 0.00186 -0.00541 D23 0.00053 -0.00001 0.00014 -0.00040 -0.00025 0.00027 D24 -3.14132 0.00000 -0.00033 0.00077 0.00045 -3.14088 D25 -3.13543 -0.00001 0.00017 -0.00107 -0.00090 -3.13633 D26 0.00409 0.00000 0.00003 -0.00049 -0.00046 0.00363 D27 -0.00055 0.00001 -0.00008 0.00044 0.00036 -0.00019 D28 3.13897 0.00001 -0.00022 0.00102 0.00080 3.13976 D29 1.04049 0.00000 0.00003 0.00088 0.00091 1.04140 D30 3.12662 0.00003 -0.00015 0.00151 0.00136 3.12797 D31 -1.06894 0.00000 -0.00016 0.00115 0.00098 -1.06795 D32 -2.09864 -0.00001 0.00020 0.00019 0.00039 -2.09825 D33 -0.01252 0.00002 0.00002 0.00082 0.00084 -0.01168 D34 2.07512 -0.00001 0.00000 0.00046 0.00046 2.07558 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004224 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-3.365761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512093 -1.226586 -0.264570 2 6 0 1.935204 0.069557 -0.280736 3 1 0 -1.292433 0.515040 0.288473 4 1 0 2.054690 -2.144020 -0.398168 5 1 0 2.914684 0.483819 -0.430995 6 6 0 -0.766913 -2.366716 0.076310 7 1 0 -1.776977 -2.002331 0.267666 8 1 0 -0.750194 -2.926016 -0.861633 9 1 0 -0.444753 -3.006112 0.901045 10 6 0 -0.277487 0.086140 0.100367 11 7 0 0.129599 -1.195001 -0.025736 12 7 0 0.809131 0.868977 -0.052292 13 17 0 -2.614463 2.033747 0.547833 14 6 0 0.756534 2.356503 0.019543 15 1 0 1.105633 2.771300 -0.928259 16 1 0 -0.296942 2.623603 0.198372 17 1 0 1.387655 2.696389 0.843208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363551 0.000000 3 H 3.347310 3.307581 0.000000 4 H 1.074218 2.219907 4.329585 0.000000 5 H 2.218207 1.074045 4.268307 2.765177 0.000000 6 C 2.570985 3.655728 2.936955 2.869872 4.683702 7 H 3.420970 4.286461 2.563663 3.891668 5.355441 8 H 2.891797 4.064758 3.668464 2.948507 5.024316 9 H 2.890436 4.064547 3.673189 2.945908 5.023920 10 C 2.249227 2.245331 1.117790 3.265149 3.260437 11 N 1.403328 2.219085 2.246139 2.178375 3.277098 12 N 2.220495 1.399749 2.158232 3.278597 2.173733 13 Cl 5.321488 5.024344 2.030148 6.336374 5.825104 14 C 3.672889 2.590280 2.767955 4.702594 2.892670 15 H 4.072933 2.899464 3.510252 5.034091 2.958463 16 H 4.279121 3.425663 2.333487 5.349417 3.910156 17 H 4.078283 2.909177 3.499842 5.041380 2.975042 6 7 8 9 10 6 C 0.000000 7 H 1.090698 0.000000 8 H 1.092168 1.784038 0.000000 9 H 1.092155 1.784255 1.790738 0.000000 10 C 2.501324 2.576465 3.197183 3.198607 0.000000 11 N 1.478873 2.091148 2.114042 2.113984 1.350164 12 N 3.601412 3.877466 4.181925 4.182989 1.347916 13 Cl 4.795816 4.131562 5.482822 5.498416 3.074875 14 C 4.963155 5.047739 5.563425 5.565768 2.496052 15 H 5.560108 5.703265 5.992323 6.255281 3.190795 16 H 5.013887 4.857424 5.668096 5.675323 2.539429 17 H 5.555658 5.694218 6.252065 5.989957 3.184008 11 12 13 14 15 11 N 0.000000 12 N 2.173125 0.000000 13 Cl 4.275941 3.665765 0.000000 14 C 3.606698 1.490187 3.427372 0.000000 15 H 4.183149 2.115198 4.069637 1.091905 0.000000 16 H 3.848882 2.089244 2.416807 1.101424 1.805084 17 H 4.180991 2.115667 4.067344 1.091907 1.795339 16 17 16 H 0.000000 17 H 1.805264 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363964 0.265601 0.008498 2 6 0 -1.678656 1.444423 0.007399 3 1 0 0.841777 -0.697322 -0.013554 4 1 0 -3.419673 0.067188 0.015941 5 1 0 -2.031683 2.458774 0.013414 6 6 0 -1.674872 -2.211286 -0.003882 7 1 0 -0.716940 -2.732702 -0.014547 8 1 0 -2.230715 -2.483406 0.896019 9 1 0 -2.247946 -2.477668 -0.894627 10 6 0 -0.166895 -0.215641 -0.009446 11 7 0 -1.403525 -0.757521 -0.001894 12 7 0 -0.316126 1.123977 -0.003776 13 17 0 2.871807 -0.685676 0.005077 14 6 0 0.834753 2.070616 -0.007022 15 1 0 0.784842 2.694844 0.887464 16 1 0 1.746983 1.453406 -0.002169 17 1 0 0.787991 2.685906 -0.907851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2533192 1.0194487 0.7082813 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6467591057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000003 0.000187 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779523850 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045065 -0.000020166 -0.000023800 2 6 -0.000024658 0.000034973 0.000041029 3 1 -0.000024783 0.000019471 -0.000068054 4 1 0.000004606 -0.000002303 0.000004648 5 1 -0.000000421 -0.000002205 -0.000002970 6 6 -0.000008129 -0.000005282 -0.000012152 7 1 0.000010445 0.000007422 -0.000002221 8 1 0.000007769 -0.000000764 0.000001058 9 1 -0.000009120 -0.000004772 0.000008412 10 6 0.000014195 -0.000034336 0.000019759 11 7 0.000056268 -0.000000108 0.000036310 12 7 0.000006229 -0.000009692 -0.000043315 13 17 0.000001795 0.000002258 0.000036410 14 6 -0.000010250 0.000008134 -0.000028622 15 1 0.000003019 -0.000006224 0.000004222 16 1 0.000014834 0.000010473 0.000021564 17 1 0.000003266 0.000003121 0.000007723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068054 RMS 0.000021866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040856 RMS 0.000011899 Search for a local minimum. Step number 27 out of a maximum of 89 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 21 23 24 25 26 27 DE= -4.19D-07 DEPred=-3.37D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.48D-03 DXMaxT set to 7.08D-01 ITU= 0 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00323 0.00499 0.01148 0.01429 Eigenvalues --- 0.01549 0.01657 0.01743 0.02087 0.04730 Eigenvalues --- 0.04888 0.07219 0.07314 0.07534 0.07834 Eigenvalues --- 0.08491 0.12725 0.15609 0.15968 0.16356 Eigenvalues --- 0.16573 0.16807 0.17406 0.18224 0.19218 Eigenvalues --- 0.23264 0.25657 0.28157 0.30834 0.32573 Eigenvalues --- 0.35404 0.35497 0.36283 0.37035 0.37151 Eigenvalues --- 0.37271 0.37345 0.37386 0.38101 0.39988 Eigenvalues --- 0.42901 0.45874 0.48051 0.59998 0.73082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 RFO step: Lambda=-7.66361945D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83188 -0.05200 -0.11613 Iteration 1 RMS(Cart)= 0.00192454 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57674 0.00002 -0.00014 0.00013 -0.00001 2.57673 R2 2.02998 0.00000 -0.00002 0.00003 0.00001 2.02999 R3 2.65191 -0.00004 -0.00021 -0.00006 -0.00027 2.65164 R4 2.02965 0.00000 0.00002 -0.00002 0.00000 2.02965 R5 2.64514 -0.00003 -0.00022 0.00000 -0.00022 2.64492 R6 2.11232 0.00002 0.00019 0.00000 0.00019 2.11251 R7 3.83642 0.00001 -0.00016 0.00023 0.00008 3.83650 R8 2.06112 -0.00001 -0.00014 0.00007 -0.00008 2.06105 R9 2.06390 0.00000 0.00001 -0.00002 0.00000 2.06390 R10 2.06387 0.00001 -0.00004 0.00006 0.00002 2.06389 R11 2.79466 0.00000 0.00012 -0.00007 0.00005 2.79472 R12 2.55144 0.00001 0.00010 -0.00002 0.00008 2.55152 R13 2.54719 0.00001 0.00014 -0.00011 0.00004 2.54723 R14 2.81605 0.00002 -0.00002 0.00004 0.00002 2.81607 R15 2.06340 -0.00001 -0.00012 0.00007 -0.00006 2.06334 R16 2.08139 -0.00001 -0.00019 0.00011 -0.00008 2.08131 R17 2.06340 0.00001 0.00022 -0.00008 0.00014 2.06354 A1 2.28315 0.00000 0.00000 -0.00004 -0.00004 2.28311 A2 1.86118 -0.00001 0.00010 -0.00014 -0.00004 1.86114 A3 2.13886 0.00001 -0.00010 0.00018 0.00008 2.13893 A4 2.28006 -0.00001 0.00017 -0.00021 -0.00003 2.28003 A5 1.86640 0.00001 -0.00018 0.00020 0.00002 1.86642 A6 2.13673 0.00000 0.00001 0.00001 0.00002 2.13674 A7 2.69016 0.00001 -0.00132 0.00086 -0.00046 2.68970 A8 1.91339 0.00001 0.00025 -0.00006 0.00020 1.91358 A9 1.91375 0.00000 -0.00001 0.00002 0.00001 1.91376 A10 1.88473 -0.00002 0.00033 -0.00036 -0.00003 1.88470 A11 1.92217 0.00000 -0.00019 0.00015 -0.00004 1.92213 A12 1.91474 -0.00001 0.00004 -0.00014 -0.00010 1.91464 A13 1.91467 0.00002 -0.00041 0.00037 -0.00004 1.91463 A14 2.28309 0.00001 0.00068 -0.00028 0.00040 2.28350 A15 2.12726 -0.00001 -0.00023 0.00003 -0.00020 2.12706 A16 1.87281 0.00000 -0.00043 0.00024 -0.00019 1.87262 A17 2.20325 0.00000 0.00008 0.00001 0.00008 2.20333 A18 1.91164 0.00001 0.00017 -0.00004 0.00012 1.91177 A19 2.16829 -0.00001 -0.00024 0.00004 -0.00021 2.16809 A20 1.91274 -0.00001 0.00034 -0.00026 0.00008 1.91283 A21 2.22227 -0.00002 -0.00066 0.00032 -0.00034 2.22193 A22 2.14817 0.00003 0.00032 -0.00006 0.00026 2.14843 A23 1.90295 -0.00001 0.00017 -0.00017 0.00001 1.90295 A24 1.85840 0.00002 -0.00037 0.00048 0.00011 1.85852 A25 1.90359 -0.00001 -0.00035 0.00018 -0.00017 1.90342 A26 1.93329 0.00001 0.00099 -0.00044 0.00055 1.93384 A27 1.93022 0.00000 -0.00012 -0.00006 -0.00018 1.93005 A28 1.93358 -0.00002 -0.00035 0.00003 -0.00032 1.93326 D1 -0.00039 0.00000 0.00009 0.00031 0.00040 0.00001 D2 3.14123 0.00000 0.00028 -0.00005 0.00023 3.14147 D3 -3.14149 0.00000 0.00005 -0.00011 -0.00006 -3.14155 D4 0.00013 -0.00001 0.00024 -0.00047 -0.00022 -0.00009 D5 3.14089 0.00000 -0.00163 0.00103 -0.00060 3.14028 D6 -0.00025 0.00001 0.00004 0.00034 0.00038 0.00012 D7 -0.00027 0.00000 -0.00166 0.00065 -0.00101 -0.00128 D8 -3.14141 0.00000 0.00001 -0.00004 -0.00003 -3.14144 D9 0.00003 0.00001 -0.00045 0.00045 0.00000 0.00004 D10 -3.13983 0.00000 -0.00172 0.00060 -0.00113 -3.14096 D11 -3.14153 0.00000 -0.00028 0.00013 -0.00015 3.14151 D12 0.00179 0.00000 -0.00155 0.00027 -0.00128 0.00051 D13 -3.10876 -0.00003 -0.00881 -0.00130 -0.01011 -3.11887 D14 0.02595 -0.00003 -0.00549 -0.00149 -0.00698 0.01897 D15 3.13995 0.00001 -0.00059 -0.00006 -0.00065 3.13930 D16 -0.00216 0.00000 -0.00249 0.00072 -0.00177 -0.00393 D17 -1.05868 0.00001 -0.00007 -0.00042 -0.00049 -1.05917 D18 2.08239 0.00000 -0.00197 0.00036 -0.00161 2.08079 D19 1.05499 0.00001 -0.00053 -0.00009 -0.00062 1.05437 D20 -2.08712 0.00001 -0.00243 0.00070 -0.00174 -2.08886 D21 3.13574 0.00001 0.00264 -0.00023 0.00241 3.13816 D22 -0.00541 0.00001 0.00427 -0.00090 0.00337 -0.00204 D23 0.00027 0.00000 -0.00032 -0.00006 -0.00038 -0.00010 D24 -3.14088 0.00000 0.00131 -0.00073 0.00058 -3.14029 D25 -3.13633 -0.00001 -0.00217 -0.00009 -0.00225 -3.13858 D26 0.00363 0.00000 -0.00096 -0.00022 -0.00118 0.00245 D27 -0.00019 0.00000 0.00048 -0.00024 0.00023 0.00004 D28 3.13976 0.00000 0.00168 -0.00038 0.00130 3.14107 D29 1.04140 0.00000 0.00291 0.00033 0.00323 1.04463 D30 3.12797 0.00002 0.00397 -0.00001 0.00395 3.13193 D31 -1.06795 0.00001 0.00316 0.00039 0.00355 -1.06441 D32 -2.09825 -0.00001 0.00148 0.00048 0.00197 -2.09628 D33 -0.01168 0.00001 0.00254 0.00014 0.00268 -0.00899 D34 2.07558 0.00000 0.00173 0.00055 0.00228 2.07786 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010791 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-3.827550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512275 -1.226580 -0.263012 2 6 0 1.935062 0.069655 -0.279694 3 1 0 -1.293058 0.515084 0.286857 4 1 0 2.055367 -2.143971 -0.394916 5 1 0 2.914628 0.484024 -0.429104 6 6 0 -0.766955 -2.366886 0.075428 7 1 0 -1.777092 -2.002518 0.266198 8 1 0 -0.749438 -2.926023 -0.862596 9 1 0 -0.445309 -3.006407 0.900278 10 6 0 -0.278134 0.086026 0.098381 11 7 0 0.129639 -1.195128 -0.025813 12 7 0 0.808577 0.868921 -0.053479 13 17 0 -2.612910 2.034470 0.553544 14 6 0 0.756239 2.356473 0.018256 15 1 0 1.104203 2.771120 -0.929995 16 1 0 -0.296793 2.623793 0.199100 17 1 0 1.388758 2.696243 0.840995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363545 0.000000 3 H 3.347483 3.307589 0.000000 4 H 1.074222 2.219885 4.329819 0.000000 5 H 2.218185 1.074045 4.268276 2.765114 0.000000 6 C 2.570939 3.655645 2.937216 2.869916 4.683619 7 H 3.420831 4.286256 2.563794 3.891636 5.355238 8 H 2.891877 4.064530 3.668512 2.949112 5.024113 9 H 2.890184 4.064562 3.673672 2.945285 5.023897 10 C 2.249246 2.245317 1.117893 3.265189 3.260425 11 N 1.403187 2.218938 2.246476 2.178295 3.276943 12 N 2.220411 1.399632 2.158216 3.278504 2.173636 13 Cl 5.321500 5.023827 2.030189 6.336541 5.824359 14 C 3.672734 2.589968 2.768118 4.702387 2.892203 15 H 4.073450 2.900195 3.509599 5.034793 2.959618 16 H 4.279212 3.425499 2.333859 5.349494 3.909793 17 H 4.077086 2.907465 3.500951 5.039793 2.972431 6 7 8 9 10 6 C 0.000000 7 H 1.090658 0.000000 8 H 1.092167 1.784127 0.000000 9 H 1.092164 1.784236 1.790721 0.000000 10 C 2.501250 2.576249 3.196567 3.199083 0.000000 11 N 1.478901 2.091118 2.113996 2.113987 1.350207 12 N 3.601301 3.877247 4.181349 4.183307 1.347934 13 Cl 4.796674 4.132606 5.484931 5.498105 3.074863 14 C 4.963216 5.047777 5.563068 5.566163 2.496253 15 H 5.559785 5.702663 5.991491 6.255454 3.190320 16 H 5.014302 4.857834 5.668557 5.675638 2.539834 17 H 5.555939 5.694853 6.251718 5.990620 3.184844 11 12 13 14 15 11 N 0.000000 12 N 2.173022 0.000000 13 Cl 4.276392 3.665181 0.000000 14 C 3.606722 1.490200 3.426570 0.000000 15 H 4.183114 2.115191 4.069455 1.091875 0.000000 16 H 3.849232 2.089309 2.416057 1.101381 1.805367 17 H 4.180849 2.115608 4.066191 1.091980 1.795266 16 17 16 H 0.000000 17 H 1.805092 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363832 0.266580 0.005615 2 6 0 -1.677739 1.444939 0.005163 3 1 0 0.841576 -0.698184 -0.009592 4 1 0 -3.419701 0.068919 0.010385 5 1 0 -2.030137 2.459518 0.009488 6 6 0 -1.676257 -2.210698 -0.002438 7 1 0 -0.718616 -2.732597 -0.011329 8 1 0 -2.233516 -2.481397 0.897014 9 1 0 -2.248340 -2.477716 -0.893642 10 6 0 -0.167019 -0.216096 -0.006338 11 7 0 -1.404114 -0.757052 -0.001711 12 7 0 -0.315508 1.123628 -0.002275 13 17 0 2.871687 -0.686151 0.003450 14 6 0 0.835671 2.069924 -0.004815 15 1 0 0.785765 2.693721 0.889934 16 1 0 1.747746 1.452555 -0.000823 17 1 0 0.788953 2.685833 -0.905312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2538742 1.0193716 0.7082929 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6565457663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000008 0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779524342 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023290 -0.000035428 0.000001237 2 6 0.000027773 0.000008516 0.000004691 3 1 0.000013348 -0.000013005 -0.000087581 4 1 -0.000001930 -0.000001750 -0.000002684 5 1 -0.000000110 -0.000001654 0.000002729 6 6 0.000054855 -0.000017541 0.000001993 7 1 -0.000012929 0.000006189 -0.000002860 8 1 -0.000010972 -0.000006284 0.000001059 9 1 -0.000013390 0.000000457 0.000005435 10 6 0.000043924 0.000000191 0.000081298 11 7 -0.000107578 -0.000007106 -0.000015488 12 7 -0.000005451 0.000059864 -0.000010166 13 17 -0.000013311 -0.000004388 0.000031034 14 6 0.000051109 0.000005794 0.000041888 15 1 -0.000024710 0.000011388 -0.000018713 16 1 -0.000009713 0.000013809 -0.000011489 17 1 -0.000014206 -0.000019052 -0.000022382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107578 RMS 0.000030313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065957 RMS 0.000017617 Search for a local minimum. Step number 28 out of a maximum of 89 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 21 23 24 25 26 27 28 DE= -4.92D-07 DEPred=-3.83D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.57D-02 DXMaxT set to 7.08D-01 ITU= 0 0 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00182 0.00458 0.01165 0.01496 Eigenvalues --- 0.01562 0.01659 0.01791 0.02162 0.04784 Eigenvalues --- 0.04830 0.07265 0.07337 0.07553 0.07866 Eigenvalues --- 0.08734 0.12805 0.15609 0.15968 0.16358 Eigenvalues --- 0.16592 0.16831 0.17441 0.19051 0.19151 Eigenvalues --- 0.23766 0.25702 0.28289 0.32209 0.32976 Eigenvalues --- 0.35407 0.35527 0.36263 0.37060 0.37269 Eigenvalues --- 0.37311 0.37411 0.37477 0.38691 0.39984 Eigenvalues --- 0.45351 0.45706 0.48391 0.60353 0.75171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 RFO step: Lambda=-4.12886857D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.04941 -2.00000 0.94530 0.00530 0.00000 Iteration 1 RMS(Cart)= 0.00231317 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57673 0.00004 0.00006 -0.00005 0.00001 2.57674 R2 2.02999 0.00000 0.00002 -0.00003 -0.00001 2.02998 R3 2.65164 0.00003 -0.00019 0.00017 -0.00002 2.65162 R4 2.02965 0.00000 -0.00001 0.00002 0.00001 2.02966 R5 2.64492 0.00003 -0.00011 0.00007 -0.00004 2.64488 R6 2.11251 -0.00002 0.00016 -0.00001 0.00016 2.11267 R7 3.83650 0.00001 -0.00005 -0.00051 -0.00055 3.83595 R8 2.06105 0.00001 -0.00003 0.00003 0.00000 2.06105 R9 2.06390 0.00000 -0.00001 0.00001 0.00000 2.06390 R10 2.06389 0.00000 0.00003 -0.00004 -0.00001 2.06388 R11 2.79472 0.00000 0.00000 0.00004 0.00004 2.79476 R12 2.55152 0.00000 0.00008 -0.00008 -0.00001 2.55151 R13 2.54723 0.00003 -0.00001 0.00007 0.00006 2.54729 R14 2.81607 0.00001 0.00007 -0.00011 -0.00004 2.81603 R15 2.06334 0.00001 -0.00003 0.00005 0.00002 2.06336 R16 2.08131 0.00001 -0.00003 -0.00001 -0.00004 2.08127 R17 2.06354 -0.00003 0.00006 -0.00010 -0.00004 2.06350 A1 2.28311 0.00000 -0.00002 -0.00003 -0.00004 2.28307 A2 1.86114 0.00000 -0.00010 0.00016 0.00006 1.86120 A3 2.13893 0.00000 0.00012 -0.00014 -0.00001 2.13892 A4 2.28003 0.00000 -0.00011 0.00012 0.00001 2.28004 A5 1.86642 0.00001 0.00013 -0.00019 -0.00006 1.86635 A6 2.13674 0.00000 -0.00002 0.00007 0.00005 2.13680 A7 2.68970 0.00007 0.00010 0.00010 0.00019 2.68989 A8 1.91358 -0.00001 0.00011 -0.00009 0.00001 1.91360 A9 1.91376 -0.00001 0.00001 -0.00008 -0.00007 1.91369 A10 1.88470 -0.00001 -0.00021 0.00019 -0.00002 1.88468 A11 1.92213 0.00000 0.00004 -0.00004 0.00000 1.92214 A12 1.91464 0.00002 -0.00009 0.00018 0.00008 1.91473 A13 1.91463 0.00001 0.00014 -0.00016 -0.00001 1.91462 A14 2.28350 -0.00007 0.00017 -0.00007 0.00010 2.28360 A15 2.12706 0.00003 -0.00015 0.00010 -0.00006 2.12701 A16 1.87262 0.00004 -0.00002 -0.00002 -0.00004 1.87258 A17 2.20333 -0.00001 0.00004 -0.00003 0.00001 2.20334 A18 1.91177 -0.00002 0.00008 -0.00009 -0.00001 1.91176 A19 2.16809 0.00003 -0.00012 0.00012 0.00000 2.16809 A20 1.91283 -0.00003 -0.00008 0.00013 0.00006 1.91288 A21 2.22193 0.00001 -0.00005 -0.00011 -0.00016 2.22176 A22 2.14843 0.00002 0.00013 -0.00002 0.00011 2.14854 A23 1.90295 0.00001 -0.00009 0.00025 0.00016 1.90312 A24 1.85852 0.00001 0.00039 -0.00057 -0.00018 1.85834 A25 1.90342 -0.00001 -0.00005 -0.00012 -0.00017 1.90325 A26 1.93384 -0.00002 0.00012 -0.00005 0.00007 1.93391 A27 1.93005 0.00001 -0.00013 0.00019 0.00007 1.93012 A28 1.93326 0.00000 -0.00023 0.00026 0.00003 1.93329 D1 0.00001 0.00000 0.00034 -0.00016 0.00018 0.00019 D2 3.14147 0.00000 0.00003 0.00019 0.00022 -3.14150 D3 -3.14155 0.00000 -0.00008 0.00019 0.00012 -3.14144 D4 -0.00009 0.00000 -0.00039 0.00054 0.00015 0.00006 D5 3.14028 0.00000 0.00001 0.00002 0.00003 3.14032 D6 0.00012 0.00000 0.00031 -0.00042 -0.00011 0.00002 D7 -0.00128 0.00000 -0.00036 0.00034 -0.00003 -0.00131 D8 -3.14144 0.00000 -0.00007 -0.00010 -0.00017 3.14158 D9 0.00004 0.00000 0.00035 -0.00050 -0.00015 -0.00011 D10 -3.14096 0.00000 -0.00043 -0.00026 -0.00069 3.14154 D11 3.14151 0.00000 0.00006 -0.00018 -0.00012 3.14139 D12 0.00051 0.00000 -0.00071 0.00005 -0.00066 -0.00014 D13 -3.11887 -0.00002 -0.00591 -0.00457 -0.01047 -3.12934 D14 0.01897 -0.00003 -0.00416 -0.00396 -0.00811 0.01086 D15 3.13930 0.00000 0.00075 0.00017 0.00092 3.14022 D16 -0.00393 0.00001 0.00041 0.00067 0.00108 -0.00285 D17 -1.05917 -0.00001 0.00071 0.00027 0.00098 -1.05819 D18 2.08079 0.00000 0.00037 0.00077 0.00114 2.08192 D19 1.05437 0.00001 0.00079 0.00024 0.00103 1.05540 D20 -2.08886 0.00001 0.00045 0.00074 0.00119 -2.08767 D21 3.13816 0.00000 0.00146 0.00065 0.00211 3.14027 D22 -0.00204 -0.00001 0.00175 0.00022 0.00198 -0.00006 D23 -0.00010 0.00001 -0.00010 0.00011 0.00001 -0.00009 D24 -3.14029 0.00000 0.00020 -0.00032 -0.00012 -3.14042 D25 -3.13858 0.00000 -0.00154 -0.00025 -0.00179 -3.14037 D26 0.00245 0.00000 -0.00080 -0.00047 -0.00128 0.00117 D27 0.00004 -0.00001 -0.00015 0.00024 0.00008 0.00012 D28 3.14107 -0.00001 0.00058 0.00001 0.00060 -3.14153 D29 1.04463 0.00001 0.00272 0.00166 0.00438 1.04901 D30 3.13193 0.00000 0.00304 0.00142 0.00446 3.13638 D31 -1.06441 0.00000 0.00296 0.00134 0.00430 -1.06010 D32 -2.09628 0.00001 0.00185 0.00193 0.00377 -2.09251 D33 -0.00899 0.00000 0.00217 0.00168 0.00385 -0.00515 D34 2.07786 0.00000 0.00209 0.00161 0.00370 2.08156 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011905 0.001800 NO RMS Displacement 0.002313 0.001200 NO Predicted change in Energy=-1.713913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512466 -1.226550 -0.261645 2 6 0 1.935218 0.069699 -0.278632 3 1 0 -1.293492 0.515259 0.285073 4 1 0 2.055830 -2.143980 -0.392112 5 1 0 2.914955 0.484026 -0.427057 6 6 0 -0.767116 -2.366876 0.074436 7 1 0 -1.777711 -2.002419 0.262597 8 1 0 -0.747532 -2.927297 -0.862781 9 1 0 -0.447172 -3.005226 0.900850 10 6 0 -0.278535 0.086109 0.096489 11 7 0 0.129509 -1.195081 -0.026396 12 7 0 0.808382 0.868975 -0.054335 13 17 0 -2.611937 2.034035 0.559844 14 6 0 0.756175 2.356523 0.017157 15 1 0 1.101503 2.771108 -0.932095 16 1 0 -0.296383 2.623647 0.200887 17 1 0 1.390898 2.696342 0.838148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363550 0.000000 3 H 3.347566 3.307696 0.000000 4 H 1.074218 2.219864 4.329906 0.000000 5 H 2.218199 1.074049 4.268387 2.765091 0.000000 6 C 2.570951 3.655703 2.937371 2.869909 4.683672 7 H 3.420828 4.286309 2.563918 3.891622 5.355291 8 H 2.891625 4.064525 3.669719 2.948551 5.024021 9 H 2.890547 4.064741 3.672772 2.945932 5.024153 10 C 2.249225 2.245370 1.117977 3.265162 3.260493 11 N 1.403176 2.218981 2.246600 2.178272 3.276986 12 N 2.220346 1.399611 2.158284 3.278432 2.173651 13 Cl 5.321367 5.023771 2.029895 6.336408 5.824348 14 C 3.672617 2.589825 2.768242 4.702247 2.892041 15 H 4.074267 2.901672 3.508040 5.035911 2.962164 16 H 4.279005 3.425293 2.333797 5.349282 3.909601 17 H 4.075954 2.905639 3.502708 5.038293 2.969485 6 7 8 9 10 6 C 0.000000 7 H 1.090659 0.000000 8 H 1.092168 1.784137 0.000000 9 H 1.092161 1.784187 1.790721 0.000000 10 C 2.501267 2.576251 3.196994 3.198716 0.000000 11 N 1.478921 2.091124 2.114075 2.113993 1.350203 12 N 3.601321 3.877271 4.181643 4.183088 1.347967 13 Cl 4.796561 4.132462 5.487684 5.495147 3.074716 14 C 4.963285 5.047890 5.563648 5.565725 2.496337 15 H 5.559111 5.701203 5.991289 6.254926 3.189311 16 H 5.014269 4.857841 5.669912 5.674230 2.539747 17 H 5.556659 5.696463 6.252309 5.990852 3.185966 11 12 13 14 15 11 N 0.000000 12 N 2.173012 0.000000 13 Cl 4.276259 3.665128 0.000000 14 C 3.606730 1.490179 3.426760 0.000000 15 H 4.182788 2.115299 4.069249 1.091884 0.000000 16 H 3.849120 2.089142 2.416253 1.101359 1.805402 17 H 4.181114 2.115448 4.066791 1.091959 1.795299 16 17 16 H 0.000000 17 H 1.805077 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363762 0.266504 0.002715 2 6 0 -1.677751 1.444917 0.002807 3 1 0 0.841797 -0.698133 -0.005291 4 1 0 -3.419631 0.068819 0.004938 5 1 0 -2.030221 2.459481 0.005287 6 6 0 -1.676142 -2.210784 -0.001089 7 1 0 -0.718457 -2.732656 -0.006034 8 1 0 -2.236576 -2.480522 0.896678 9 1 0 -2.245017 -2.478860 -0.894023 10 6 0 -0.166937 -0.216133 -0.003273 11 7 0 -1.404024 -0.757113 -0.001115 12 7 0 -0.315524 1.123618 -0.001028 13 17 0 2.871644 -0.686109 0.001777 14 6 0 0.835477 2.070100 -0.002494 15 1 0 0.786077 2.692399 0.893338 16 1 0 1.747531 1.452733 -0.000145 17 1 0 0.788075 2.687435 -0.901953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2537444 1.0194316 0.7083056 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6581236563 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000018 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779524739 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045207 -0.000052502 -0.000016426 2 6 0.000006730 -0.000023287 0.000013811 3 1 0.000042673 -0.000030731 -0.000078202 4 1 -0.000002251 -0.000006198 -0.000009296 5 1 -0.000003252 -0.000001689 0.000008804 6 6 0.000053691 -0.000009569 0.000018224 7 1 -0.000012459 0.000008263 -0.000000440 8 1 -0.000003802 0.000002112 -0.000001280 9 1 -0.000010238 -0.000003898 0.000004869 10 6 0.000043741 0.000036267 0.000076956 11 7 -0.000110957 -0.000013315 -0.000024621 12 7 0.000002600 0.000060207 -0.000015206 13 17 -0.000019502 0.000003372 0.000021690 14 6 0.000022111 -0.000014923 0.000047900 15 1 -0.000026510 0.000008667 -0.000013972 16 1 -0.000016855 0.000043002 -0.000015226 17 1 -0.000010927 -0.000005777 -0.000017585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110957 RMS 0.000032060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067439 RMS 0.000020631 Search for a local minimum. Step number 29 out of a maximum of 89 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 21 23 24 25 26 27 28 29 DE= -3.97D-07 DEPred=-1.71D-07 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.73D-02 DXMaxT set to 7.08D-01 ITU= 0 0 0 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 -1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00101 0.00455 0.01165 0.01506 Eigenvalues --- 0.01564 0.01661 0.01869 0.02120 0.04787 Eigenvalues --- 0.04887 0.07275 0.07303 0.07571 0.07854 Eigenvalues --- 0.08855 0.12913 0.15663 0.15971 0.16359 Eigenvalues --- 0.16640 0.16939 0.17479 0.19030 0.19318 Eigenvalues --- 0.23641 0.26351 0.28988 0.32419 0.32683 Eigenvalues --- 0.35409 0.35521 0.36282 0.37114 0.37267 Eigenvalues --- 0.37295 0.37380 0.37519 0.38871 0.40004 Eigenvalues --- 0.45532 0.46261 0.50842 0.60888 0.73362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 RFO step: Lambda=-3.90354167D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.87362 -0.70005 -0.17357 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00223870 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57674 0.00004 0.00001 0.00005 0.00006 2.57679 R2 2.02998 0.00001 -0.00001 0.00001 0.00001 2.02998 R3 2.65162 0.00003 -0.00007 0.00003 -0.00004 2.65158 R4 2.02966 0.00000 0.00001 -0.00001 0.00000 2.02965 R5 2.64488 0.00005 -0.00007 0.00006 -0.00001 2.64487 R6 2.11267 -0.00004 0.00017 -0.00012 0.00005 2.11272 R7 3.83595 0.00002 -0.00047 0.00057 0.00010 3.83605 R8 2.06105 0.00001 -0.00001 0.00003 0.00001 2.06106 R9 2.06390 0.00000 0.00000 0.00000 0.00000 2.06389 R10 2.06388 0.00000 0.00000 0.00001 0.00000 2.06389 R11 2.79476 -0.00001 0.00004 -0.00004 0.00000 2.79476 R12 2.55151 0.00001 0.00001 0.00002 0.00003 2.55154 R13 2.54729 0.00000 0.00006 -0.00007 0.00000 2.54729 R14 2.81603 0.00003 -0.00003 0.00007 0.00004 2.81607 R15 2.06336 0.00001 0.00001 0.00000 0.00001 2.06337 R16 2.08127 0.00002 -0.00005 0.00005 -0.00001 2.08126 R17 2.06350 -0.00002 -0.00001 0.00000 -0.00001 2.06350 A1 2.28307 0.00001 -0.00005 0.00001 -0.00003 2.28304 A2 1.86120 -0.00002 0.00005 -0.00007 -0.00002 1.86118 A3 2.13892 0.00001 0.00000 0.00005 0.00006 2.13897 A4 2.28004 -0.00001 0.00000 -0.00006 -0.00005 2.27998 A5 1.86635 0.00003 -0.00005 0.00008 0.00003 1.86639 A6 2.13680 -0.00001 0.00005 -0.00003 0.00002 2.13682 A7 2.68989 0.00006 0.00009 -0.00004 0.00004 2.68993 A8 1.91360 0.00000 0.00005 0.00002 0.00007 1.91367 A9 1.91369 0.00000 -0.00006 0.00001 -0.00005 1.91364 A10 1.88468 -0.00001 -0.00002 0.00000 -0.00002 1.88467 A11 1.92214 0.00000 0.00000 0.00002 0.00002 1.92216 A12 1.91473 0.00000 0.00006 -0.00010 -0.00004 1.91468 A13 1.91462 0.00002 -0.00002 0.00004 0.00002 1.91464 A14 2.28360 -0.00007 0.00016 -0.00019 -0.00003 2.28357 A15 2.12701 0.00002 -0.00008 0.00009 0.00000 2.12701 A16 1.87258 0.00004 -0.00007 0.00010 0.00003 1.87261 A17 2.20334 -0.00001 0.00002 0.00001 0.00003 2.20337 A18 1.91176 -0.00001 0.00001 -0.00001 0.00000 1.91176 A19 2.16809 0.00002 -0.00003 0.00000 -0.00003 2.16806 A20 1.91288 -0.00004 0.00006 -0.00010 -0.00004 1.91285 A21 2.22176 0.00004 -0.00020 0.00024 0.00004 2.22180 A22 2.14854 0.00000 0.00014 -0.00014 0.00000 2.14854 A23 1.90312 0.00000 0.00014 -0.00004 0.00011 1.90322 A24 1.85834 0.00005 -0.00013 0.00026 0.00013 1.85847 A25 1.90325 0.00000 -0.00018 0.00007 -0.00011 1.90313 A26 1.93391 -0.00004 0.00016 -0.00027 -0.00011 1.93380 A27 1.93012 0.00000 0.00003 0.00000 0.00003 1.93015 A28 1.93329 -0.00001 -0.00003 -0.00001 -0.00004 1.93326 D1 0.00019 0.00000 0.00023 -0.00012 0.00011 0.00030 D2 -3.14150 -0.00001 0.00023 -0.00018 0.00005 -3.14145 D3 -3.14144 0.00000 0.00009 -0.00012 -0.00003 -3.14147 D4 0.00006 -0.00001 0.00009 -0.00018 -0.00009 -0.00004 D5 3.14032 0.00001 -0.00007 0.00049 0.00042 3.14073 D6 0.00002 0.00000 -0.00003 0.00013 0.00010 0.00012 D7 -0.00131 0.00001 -0.00020 0.00049 0.00029 -0.00102 D8 3.14158 0.00000 -0.00015 0.00013 -0.00002 3.14156 D9 -0.00011 0.00001 -0.00013 0.00018 0.00005 -0.00006 D10 3.14154 0.00001 -0.00080 0.00039 -0.00040 3.14114 D11 3.14139 0.00001 -0.00013 0.00013 0.00000 3.14139 D12 -0.00014 0.00001 -0.00079 0.00034 -0.00046 -0.00060 D13 -3.12934 -0.00001 -0.01091 0.00027 -0.01063 -3.13998 D14 0.01086 -0.00002 -0.00830 -0.00025 -0.00855 0.00231 D15 3.14022 0.00000 0.00069 -0.00036 0.00033 3.14055 D16 -0.00285 0.00001 0.00064 0.00005 0.00069 -0.00216 D17 -1.05819 -0.00001 0.00077 -0.00039 0.00038 -1.05781 D18 2.08192 0.00000 0.00072 0.00002 0.00074 2.08266 D19 1.05540 0.00000 0.00079 -0.00040 0.00039 1.05578 D20 -2.08767 0.00001 0.00074 0.00001 0.00075 -2.08692 D21 3.14027 -0.00001 0.00226 -0.00048 0.00178 -3.14113 D22 -0.00006 -0.00001 0.00231 -0.00083 0.00148 0.00142 D23 -0.00009 0.00000 -0.00005 -0.00002 -0.00007 -0.00016 D24 -3.14042 0.00000 -0.00001 -0.00037 -0.00038 -3.14080 D25 -3.14037 0.00000 -0.00195 0.00031 -0.00164 3.14118 D26 0.00117 0.00000 -0.00132 0.00011 -0.00121 -0.00004 D27 0.00012 -0.00001 0.00011 -0.00010 0.00001 0.00014 D28 -3.14153 -0.00001 0.00075 -0.00030 0.00044 -3.14108 D29 1.04901 0.00001 0.00439 0.00023 0.00462 1.05363 D30 3.13638 -0.00001 0.00458 0.00004 0.00462 3.14100 D31 -1.06010 0.00001 0.00438 0.00021 0.00459 -1.05552 D32 -2.09251 0.00001 0.00364 0.00047 0.00411 -2.08840 D33 -0.00515 -0.00001 0.00383 0.00028 0.00411 -0.00104 D34 2.08156 0.00001 0.00362 0.00045 0.00408 2.08563 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011328 0.001800 NO RMS Displacement 0.002239 0.001200 NO Predicted change in Energy=-1.918768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512693 -1.226652 -0.260392 2 6 0 1.935438 0.069629 -0.277357 3 1 0 -1.293835 0.515313 0.282994 4 1 0 2.056314 -2.144113 -0.389600 5 1 0 2.915391 0.483867 -0.424582 6 6 0 -0.767280 -2.366839 0.073524 7 1 0 -1.778206 -2.002233 0.259648 8 1 0 -0.746057 -2.928244 -0.863066 9 1 0 -0.448698 -3.004279 0.901168 10 6 0 -0.278818 0.086168 0.094553 11 7 0 0.129432 -1.195091 -0.027077 12 7 0 0.808278 0.869008 -0.055094 13 17 0 -2.611038 2.033756 0.565838 14 6 0 0.755992 2.356587 0.016105 15 1 0 1.098464 2.771061 -0.934233 16 1 0 -0.296042 2.623700 0.202810 17 1 0 1.393032 2.696657 0.835188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363579 0.000000 3 H 3.347583 3.307692 0.000000 4 H 1.074221 2.219879 4.329945 0.000000 5 H 2.218197 1.074047 4.268400 2.765052 0.000000 6 C 2.570954 3.655705 2.937335 2.869978 4.683664 7 H 3.420816 4.286273 2.563825 3.891683 5.355251 8 H 2.891467 4.064568 3.670367 2.948273 5.024039 9 H 2.890715 4.064719 3.672047 2.946363 5.024129 10 C 2.249221 2.245333 1.118005 3.265179 3.260466 11 N 1.403155 2.218967 2.246623 2.178289 3.276962 12 N 2.220392 1.399606 2.158305 3.278473 2.173657 13 Cl 5.321473 5.023864 2.029949 6.336530 5.824475 14 C 3.672690 2.589862 2.768268 4.702311 2.892108 15 H 4.075213 2.903402 3.506156 5.037165 2.965169 16 H 4.279170 3.425396 2.333948 5.349445 3.909708 17 H 4.075165 2.904003 3.504630 5.037171 2.966654 6 7 8 9 10 6 C 0.000000 7 H 1.090665 0.000000 8 H 1.092165 1.784184 0.000000 9 H 1.092163 1.784163 1.790733 0.000000 10 C 2.501256 2.576206 3.197190 3.198492 0.000000 11 N 1.478921 2.091117 2.114043 2.114009 1.350217 12 N 3.601338 3.877239 4.181853 4.182915 1.347965 13 Cl 4.796566 4.132380 5.490114 5.492718 3.074810 14 C 4.963306 5.047849 5.564039 5.565384 2.496355 15 H 5.558290 5.699553 5.990776 6.254355 3.188096 16 H 5.014405 4.857910 5.671215 5.673196 2.539899 17 H 5.557524 5.698031 6.252941 5.991410 3.187205 11 12 13 14 15 11 N 0.000000 12 N 2.173044 0.000000 13 Cl 4.276350 3.665230 0.000000 14 C 3.606780 1.490199 3.426852 0.000000 15 H 4.182381 2.115395 4.068689 1.091887 0.000000 16 H 3.849291 2.089254 2.416408 1.101356 1.805334 17 H 4.181613 2.115382 4.067501 1.091955 1.795316 16 17 16 H 0.000000 17 H 1.805048 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363821 0.266422 0.000033 2 6 0 -1.677819 1.444874 0.000356 3 1 0 0.841799 -0.698103 -0.000867 4 1 0 -3.419698 0.068749 -0.000052 5 1 0 -2.030366 2.459412 0.000849 6 6 0 -1.676055 -2.210831 0.000124 7 1 0 -0.718307 -2.732621 -0.001548 8 1 0 -2.239130 -2.479741 0.896483 9 1 0 -2.242251 -2.479797 -0.894247 10 6 0 -0.166968 -0.216104 -0.000241 11 7 0 -1.404047 -0.757140 -0.000433 12 7 0 -0.315575 1.123645 0.000131 13 17 0 2.871712 -0.686082 0.000138 14 6 0 0.835427 2.070158 -0.000204 15 1 0 0.786702 2.690727 0.896868 16 1 0 1.747568 1.452919 0.000320 17 1 0 0.787346 2.689199 -0.898447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2537036 1.0193989 0.7082846 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6540085633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000014 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779524955 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061493 -0.000020379 -0.000004032 2 6 0.000014535 -0.000041110 -0.000008487 3 1 0.000059643 -0.000034469 -0.000052243 4 1 -0.000005751 -0.000005133 -0.000007551 5 1 -0.000002129 0.000001664 0.000008864 6 6 0.000051283 -0.000006885 0.000014863 7 1 -0.000008840 0.000004896 -0.000001565 8 1 -0.000009250 -0.000001959 -0.000000528 9 1 -0.000007318 -0.000002492 0.000002130 10 6 0.000013596 0.000039095 0.000064614 11 7 -0.000124679 0.000002023 -0.000025886 12 7 -0.000005795 0.000053815 0.000000870 13 17 -0.000015330 0.000000423 0.000009136 14 6 0.000028062 -0.000011512 0.000051758 15 1 -0.000017555 0.000006461 -0.000013981 16 1 -0.000023207 0.000022260 -0.000018096 17 1 -0.000008757 -0.000006699 -0.000019867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124679 RMS 0.000030806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060448 RMS 0.000017377 Search for a local minimum. Step number 30 out of a maximum of 89 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 21 23 24 25 26 27 28 29 30 DE= -2.16D-07 DEPred=-1.92D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.77D-02 DXMaxT set to 7.08D-01 ITU= 0 0 0 0 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 1 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00092 0.00454 0.01157 0.01448 Eigenvalues --- 0.01548 0.01662 0.01759 0.02123 0.04788 Eigenvalues --- 0.04927 0.07267 0.07302 0.07554 0.07858 Eigenvalues --- 0.08746 0.12813 0.15655 0.15971 0.16362 Eigenvalues --- 0.16652 0.16967 0.17497 0.18755 0.19273 Eigenvalues --- 0.23674 0.26217 0.28257 0.31649 0.32591 Eigenvalues --- 0.35410 0.35522 0.36278 0.37103 0.37150 Eigenvalues --- 0.37273 0.37336 0.37478 0.38111 0.40029 Eigenvalues --- 0.43761 0.46003 0.48995 0.60766 0.71796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 RFO step: Lambda=-1.35337801D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.46768 -0.25494 -0.76058 0.54784 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068617 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57679 0.00001 0.00003 -0.00002 0.00002 2.57681 R2 2.02998 0.00000 0.00000 0.00001 0.00000 2.02999 R3 2.65158 0.00005 0.00012 0.00002 0.00014 2.65172 R4 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R5 2.64487 0.00005 0.00011 0.00001 0.00012 2.64499 R6 2.11272 -0.00006 -0.00005 -0.00013 -0.00018 2.11254 R7 3.83605 0.00001 -0.00011 0.00029 0.00018 3.83623 R8 2.06106 0.00001 0.00005 -0.00001 0.00004 2.06109 R9 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R10 2.06389 0.00000 -0.00001 0.00001 0.00000 2.06389 R11 2.79476 -0.00001 -0.00002 -0.00003 -0.00005 2.79471 R12 2.55154 0.00000 -0.00003 -0.00001 -0.00005 2.55149 R13 2.54729 0.00000 -0.00001 -0.00003 -0.00004 2.54725 R14 2.81607 0.00001 0.00000 0.00001 0.00001 2.81608 R15 2.06337 0.00001 0.00004 -0.00001 0.00003 2.06340 R16 2.08126 0.00002 0.00003 0.00003 0.00006 2.08133 R17 2.06350 -0.00002 -0.00009 0.00002 -0.00007 2.06342 A1 2.28304 0.00001 0.00000 0.00004 0.00004 2.28308 A2 1.86118 -0.00001 0.00002 -0.00004 -0.00002 1.86116 A3 2.13897 0.00000 -0.00002 0.00000 -0.00002 2.13895 A4 2.27998 0.00000 0.00000 0.00000 -0.00001 2.27997 A5 1.86639 0.00001 -0.00001 0.00004 0.00004 1.86642 A6 2.13682 -0.00001 0.00001 -0.00004 -0.00003 2.13679 A7 2.68993 0.00005 0.00032 -0.00001 0.00031 2.69024 A8 1.91367 -0.00001 -0.00007 0.00001 -0.00006 1.91361 A9 1.91364 0.00000 -0.00004 0.00001 -0.00004 1.91360 A10 1.88467 -0.00001 0.00001 -0.00005 -0.00004 1.88462 A11 1.92216 0.00000 0.00003 0.00000 0.00003 1.92219 A12 1.91468 0.00001 0.00005 -0.00003 0.00002 1.91471 A13 1.91464 0.00001 0.00003 0.00006 0.00008 1.91472 A14 2.28357 -0.00006 -0.00021 -0.00003 -0.00024 2.28333 A15 2.12701 0.00002 0.00010 0.00001 0.00011 2.12711 A16 1.87261 0.00003 0.00011 0.00002 0.00013 1.87274 A17 2.20337 -0.00002 -0.00003 -0.00003 -0.00006 2.20331 A18 1.91176 -0.00001 -0.00007 0.00001 -0.00006 1.91170 A19 2.16806 0.00003 0.00010 0.00002 0.00012 2.16817 A20 1.91285 -0.00003 -0.00005 -0.00003 -0.00009 1.91276 A21 2.22180 0.00004 0.00017 0.00007 0.00024 2.22204 A22 2.14854 -0.00001 -0.00012 -0.00004 -0.00015 2.14839 A23 1.90322 0.00000 0.00008 -0.00008 0.00001 1.90323 A24 1.85847 0.00002 -0.00004 0.00009 0.00005 1.85852 A25 1.90313 0.00000 0.00000 0.00005 0.00006 1.90319 A26 1.93380 -0.00003 -0.00034 0.00002 -0.00032 1.93349 A27 1.93015 0.00000 0.00012 -0.00005 0.00007 1.93022 A28 1.93326 0.00000 0.00016 -0.00003 0.00013 1.93339 D1 0.00030 0.00000 -0.00013 -0.00007 -0.00020 0.00010 D2 -3.14145 0.00000 -0.00006 0.00000 -0.00006 -3.14152 D3 -3.14147 0.00000 0.00004 -0.00015 -0.00011 -3.14157 D4 -0.00004 0.00000 0.00011 -0.00008 0.00003 0.00000 D5 3.14073 0.00001 0.00053 0.00017 0.00070 3.14143 D6 0.00012 0.00000 -0.00018 0.00007 -0.00011 0.00001 D7 -0.00102 0.00001 0.00069 0.00010 0.00078 -0.00023 D8 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D9 -0.00006 0.00000 -0.00001 0.00007 0.00006 0.00000 D10 3.14114 0.00001 0.00028 0.00006 0.00034 3.14147 D11 3.14139 0.00000 0.00006 0.00013 0.00018 3.14157 D12 -0.00060 0.00001 0.00035 0.00011 0.00046 -0.00014 D13 -3.13998 0.00000 -0.00166 -0.00022 -0.00188 3.14133 D14 0.00231 -0.00001 -0.00190 -0.00047 -0.00237 -0.00006 D15 3.14055 0.00000 0.00071 0.00001 0.00072 3.14127 D16 -0.00216 0.00001 0.00152 0.00013 0.00165 -0.00052 D17 -1.05781 -0.00001 0.00065 -0.00002 0.00064 -1.05718 D18 2.08266 0.00000 0.00147 0.00009 0.00156 2.08422 D19 1.05578 0.00000 0.00074 0.00000 0.00074 1.05653 D20 -2.08692 0.00001 0.00155 0.00012 0.00167 -2.08525 D21 -3.14113 -0.00001 -0.00004 -0.00025 -0.00029 -3.14142 D22 0.00142 -0.00001 -0.00073 -0.00035 -0.00108 0.00033 D23 -0.00016 0.00000 0.00018 -0.00003 0.00015 -0.00001 D24 -3.14080 0.00000 -0.00052 -0.00012 -0.00064 -3.14144 D25 3.14118 0.00001 0.00009 0.00018 0.00026 3.14144 D26 -0.00004 0.00000 -0.00019 0.00019 0.00000 -0.00004 D27 0.00014 0.00000 -0.00010 -0.00003 -0.00013 0.00001 D28 -3.14108 -0.00001 -0.00038 -0.00001 -0.00039 -3.14148 D29 1.05363 0.00001 0.00132 -0.00023 0.00109 1.05472 D30 3.14100 -0.00001 0.00094 -0.00020 0.00075 -3.14144 D31 -1.05552 0.00000 0.00112 -0.00015 0.00096 -1.05456 D32 -2.08840 0.00001 0.00165 -0.00024 0.00141 -2.08700 D33 -0.00104 -0.00001 0.00127 -0.00021 0.00106 0.00002 D34 2.08563 0.00001 0.00144 -0.00017 0.00127 2.08691 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-5.133329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512736 -1.226731 -0.260514 2 6 0 1.935640 0.069512 -0.277144 3 1 0 -1.293685 0.515311 0.282385 4 1 0 2.056233 -2.144254 -0.389813 5 1 0 2.915696 0.483648 -0.423961 6 6 0 -0.767336 -2.366725 0.073442 7 1 0 -1.778444 -2.001977 0.258401 8 1 0 -0.745387 -2.928982 -0.862619 9 1 0 -0.449455 -3.003401 0.901947 10 6 0 -0.278654 0.086273 0.094337 11 7 0 0.129344 -1.195017 -0.027535 12 7 0 0.808500 0.869060 -0.054982 13 17 0 -2.611284 2.033238 0.566837 14 6 0 0.756008 2.356640 0.016134 15 1 0 1.097409 2.771103 -0.934613 16 1 0 -0.295960 2.623648 0.203563 17 1 0 1.393700 2.696947 0.834560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363588 0.000000 3 H 3.347454 3.307619 0.000000 4 H 1.074223 2.219909 4.329791 0.000000 5 H 2.218199 1.074045 4.268350 2.765087 0.000000 6 C 2.570961 3.655714 2.937148 2.869955 4.683669 7 H 3.420840 4.286292 2.563651 3.891681 5.355268 8 H 2.891247 4.064684 3.670807 2.947613 5.024141 9 H 2.891031 4.064693 3.671228 2.947075 5.024120 10 C 2.249217 2.245301 1.117910 3.265173 3.260431 11 N 1.403231 2.219019 2.246394 2.178348 3.277015 12 N 2.220481 1.399671 2.158271 3.278569 2.173698 13 Cl 5.321602 5.024245 2.030045 6.336587 5.824982 14 C 3.672836 2.590077 2.768144 4.702492 2.892410 15 H 4.075486 2.904047 3.505283 5.037547 2.966376 16 H 4.279272 3.425599 2.333828 5.349561 3.910003 17 H 4.075366 2.903963 3.505206 5.037387 2.966318 6 7 8 9 10 6 C 0.000000 7 H 1.090684 0.000000 8 H 1.092165 1.784161 0.000000 9 H 1.092165 1.784156 1.790755 0.000000 10 C 2.501290 2.576252 3.197713 3.198045 0.000000 11 N 1.478895 2.091076 2.114037 2.114047 1.350193 12 N 3.601397 3.877286 4.182340 4.182597 1.347945 13 Cl 4.796171 4.131792 5.490769 5.491223 3.074913 14 C 4.963270 5.047741 5.564548 5.564876 2.496239 15 H 5.557943 5.698781 5.990997 6.253850 3.187569 16 H 5.014275 4.857692 5.671899 5.672300 2.539784 17 H 5.557892 5.698627 6.253574 5.991305 3.187525 11 12 13 14 15 11 N 0.000000 12 N 2.173114 0.000000 13 Cl 4.276208 3.665637 0.000000 14 C 3.606784 1.490204 3.427320 0.000000 15 H 4.182111 2.115416 4.068562 1.091904 0.000000 16 H 3.849220 2.089320 2.416874 1.101390 1.805177 17 H 4.182008 2.115400 4.068426 1.091916 1.795344 16 17 16 H 0.000000 17 H 1.805126 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363961 0.265856 -0.000145 2 6 0 -1.678372 1.444558 -0.000059 3 1 0 0.841846 -0.697601 0.000069 4 1 0 -3.419762 0.067765 -0.000329 5 1 0 -2.031286 2.458967 -0.000073 6 6 0 -1.675294 -2.211154 0.000099 7 1 0 -0.717338 -2.732607 -0.000192 8 1 0 -2.239505 -2.480292 0.895674 9 1 0 -2.240089 -2.480380 -0.895081 10 6 0 -0.166929 -0.215838 0.000103 11 7 0 -1.403751 -0.757402 -0.000048 12 7 0 -0.315940 1.123845 0.000093 13 17 0 2.871857 -0.685808 -0.000064 14 6 0 0.834923 2.070534 0.000090 15 1 0 0.786481 2.690342 0.897723 16 1 0 1.747216 1.453458 0.000074 17 1 0 0.786506 2.690253 -0.897621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534330 1.0193958 0.7082565 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6460517617 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000007 -0.000103 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779525080 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020408 0.000006000 -0.000000998 2 6 0.000003680 -0.000020364 -0.000003032 3 1 0.000026783 -0.000011311 -0.000010235 4 1 -0.000003904 -0.000001953 -0.000002650 5 1 -0.000001102 0.000002323 0.000001968 6 6 0.000008566 0.000001973 0.000001188 7 1 -0.000001255 -0.000000548 -0.000000345 8 1 -0.000002724 -0.000001904 0.000000567 9 1 -0.000001061 0.000000276 0.000000016 10 6 -0.000007734 0.000013355 0.000008411 11 7 -0.000030054 0.000002897 0.000000943 12 7 -0.000003864 0.000007186 0.000002680 13 17 -0.000003231 0.000001312 0.000001182 14 6 0.000002995 -0.000002524 0.000011145 15 1 -0.000000739 0.000001193 -0.000003018 16 1 -0.000007120 0.000002667 -0.000003390 17 1 0.000000355 -0.000000577 -0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030054 RMS 0.000008307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026626 RMS 0.000004774 Search for a local minimum. Step number 31 out of a maximum of 89 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 21 23 24 25 26 27 28 29 30 31 DE= -1.25D-07 DEPred=-5.13D-08 R= 2.44D+00 Trust test= 2.44D+00 RLast= 5.48D-03 DXMaxT set to 7.08D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 -1 1 1 1 1 1 1 0 0 0 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00101 0.00457 0.01085 0.01257 Eigenvalues --- 0.01551 0.01649 0.01699 0.02125 0.04814 Eigenvalues --- 0.04907 0.07251 0.07315 0.07546 0.07873 Eigenvalues --- 0.08301 0.12754 0.15572 0.15971 0.16348 Eigenvalues --- 0.16669 0.17005 0.17193 0.17554 0.19321 Eigenvalues --- 0.23052 0.25687 0.27474 0.30599 0.32601 Eigenvalues --- 0.35406 0.35516 0.36301 0.36737 0.37167 Eigenvalues --- 0.37277 0.37336 0.37436 0.37783 0.39994 Eigenvalues --- 0.41474 0.46097 0.48105 0.60135 0.72648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.28907363D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.30583 -0.46100 0.23682 -0.08166 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015386 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57681 -0.00001 0.00000 -0.00001 -0.00001 2.57679 R2 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R3 2.65172 0.00001 0.00005 0.00000 0.00005 2.65177 R4 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R5 2.64499 0.00001 0.00004 0.00000 0.00004 2.64503 R6 2.11254 -0.00003 -0.00005 -0.00004 -0.00009 2.11246 R7 3.83623 0.00000 -0.00001 0.00012 0.00012 3.83635 R8 2.06109 0.00000 0.00001 0.00000 0.00001 2.06110 R9 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R10 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R11 2.79471 0.00000 -0.00001 0.00000 -0.00002 2.79469 R12 2.55149 0.00000 -0.00002 0.00000 -0.00002 2.55147 R13 2.54725 -0.00001 -0.00001 -0.00001 -0.00002 2.54723 R14 2.81608 0.00000 -0.00001 0.00001 0.00000 2.81608 R15 2.06340 0.00000 0.00001 0.00000 0.00001 2.06341 R16 2.08133 0.00001 0.00002 0.00001 0.00002 2.08135 R17 2.06342 0.00000 -0.00002 0.00001 -0.00001 2.06341 A1 2.28308 0.00000 0.00001 0.00001 0.00003 2.28310 A2 1.86116 0.00000 0.00000 -0.00001 0.00000 1.86115 A3 2.13895 0.00000 -0.00002 -0.00001 -0.00002 2.13893 A4 2.27997 0.00000 0.00001 0.00001 0.00002 2.27999 A5 1.86642 0.00000 0.00000 0.00001 0.00001 1.86643 A6 2.13679 0.00000 -0.00001 -0.00002 -0.00002 2.13676 A7 2.69024 0.00001 0.00010 -0.00003 0.00008 2.69032 A8 1.91361 0.00000 -0.00003 0.00001 -0.00002 1.91359 A9 1.91360 0.00000 -0.00001 0.00000 -0.00001 1.91359 A10 1.88462 0.00000 -0.00001 0.00002 0.00001 1.88463 A11 1.92219 0.00000 0.00001 -0.00001 0.00000 1.92219 A12 1.91471 0.00000 0.00002 0.00000 0.00002 1.91473 A13 1.91472 0.00000 0.00002 -0.00002 0.00000 1.91472 A14 2.28333 -0.00001 -0.00006 0.00000 -0.00006 2.28327 A15 2.12711 0.00000 0.00003 0.00000 0.00003 2.12714 A16 1.87274 0.00001 0.00003 0.00000 0.00003 1.87278 A17 2.20331 0.00000 -0.00002 0.00000 -0.00002 2.20329 A18 1.91170 0.00000 -0.00002 0.00000 -0.00002 1.91168 A19 2.16817 0.00001 0.00004 0.00000 0.00004 2.16821 A20 1.91276 0.00000 -0.00002 0.00000 -0.00002 1.91274 A21 2.22204 0.00001 0.00005 0.00002 0.00007 2.22211 A22 2.14839 -0.00001 -0.00004 -0.00001 -0.00005 2.14834 A23 1.90323 0.00000 0.00000 -0.00001 -0.00001 1.90322 A24 1.85852 0.00000 -0.00002 0.00003 0.00001 1.85852 A25 1.90319 0.00000 0.00002 0.00000 0.00002 1.90322 A26 1.93349 0.00000 -0.00007 0.00001 -0.00006 1.93342 A27 1.93022 0.00000 0.00002 -0.00002 0.00000 1.93022 A28 1.93339 0.00000 0.00005 -0.00001 0.00004 1.93343 D1 0.00010 0.00000 -0.00006 -0.00002 -0.00009 0.00001 D2 -3.14152 0.00000 -0.00001 -0.00006 -0.00007 -3.14159 D3 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 D5 3.14143 0.00000 0.00015 0.00000 0.00016 3.14159 D6 0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00000 D7 -0.00023 0.00000 0.00019 0.00003 0.00022 -0.00001 D8 3.14153 0.00000 -0.00002 0.00008 0.00006 3.14159 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14147 0.00000 0.00011 0.00002 0.00013 -3.14158 D11 3.14157 0.00000 0.00005 -0.00003 0.00002 3.14159 D12 -0.00014 0.00000 0.00016 -0.00002 0.00014 0.00000 D13 3.14133 0.00000 0.00022 -0.00003 0.00019 3.14152 D14 -0.00006 0.00000 -0.00006 0.00002 -0.00005 -0.00011 D15 3.14127 0.00000 0.00024 0.00005 0.00029 3.14156 D16 -0.00052 0.00000 0.00049 -0.00001 0.00048 -0.00004 D17 -1.05718 0.00000 0.00022 0.00007 0.00029 -1.05689 D18 2.08422 0.00000 0.00046 0.00002 0.00047 2.08469 D19 1.05653 0.00000 0.00025 0.00005 0.00030 1.05683 D20 -2.08525 0.00000 0.00049 -0.00001 0.00048 -2.08477 D21 -3.14142 0.00000 -0.00019 -0.00001 -0.00020 3.14156 D22 0.00033 0.00000 -0.00040 0.00004 -0.00036 -0.00003 D23 -0.00001 0.00000 0.00006 -0.00005 0.00001 0.00000 D24 -3.14144 0.00000 -0.00015 0.00000 -0.00015 -3.14159 D25 3.14144 0.00000 0.00019 -0.00001 0.00018 -3.14157 D26 -0.00004 0.00000 0.00008 -0.00002 0.00006 0.00002 D27 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 D28 -3.14148 0.00000 -0.00014 0.00001 -0.00013 3.14158 D29 1.05472 0.00000 -0.00002 -0.00004 -0.00007 1.05466 D30 -3.14144 0.00000 -0.00012 -0.00002 -0.00014 -3.14158 D31 -1.05456 0.00000 -0.00007 -0.00001 -0.00008 -1.05463 D32 -2.08700 0.00000 0.00010 -0.00003 0.00007 -2.08693 D33 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D34 2.08691 0.00000 0.00006 0.00000 0.00006 2.08697 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-5.985797D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3636 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4032 -DE/DX = 0.0 ! ! R4 R(2,5) 1.074 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,10) 1.1179 -DE/DX = 0.0 ! ! R7 R(3,13) 2.03 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(6,11) 1.4789 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3502 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3479 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4902 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0919 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1014 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,4) 130.8106 -DE/DX = 0.0 ! ! A2 A(2,1,11) 106.6364 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.553 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.6328 -DE/DX = 0.0 ! ! A5 A(1,2,12) 106.9381 -DE/DX = 0.0 ! ! A6 A(5,2,12) 122.429 -DE/DX = 0.0 ! ! A7 A(10,3,13) 154.1393 -DE/DX = 0.0 ! ! A8 A(7,6,8) 109.6417 -DE/DX = 0.0 ! ! A9 A(7,6,9) 109.6412 -DE/DX = 0.0 ! ! A10 A(7,6,11) 107.981 -DE/DX = 0.0 ! ! A11 A(8,6,9) 110.1334 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.7047 -DE/DX = 0.0 ! ! A13 A(9,6,11) 109.7055 -DE/DX = 0.0 ! ! A14 A(3,10,11) 130.8251 -DE/DX = 0.0 ! ! A15 A(3,10,12) 121.8747 -DE/DX = 0.0 ! ! A16 A(11,10,12) 107.3002 -DE/DX = 0.0 ! ! A17 A(1,11,6) 126.2404 -DE/DX = 0.0 ! ! A18 A(1,11,10) 109.5323 -DE/DX = 0.0 ! ! A19 A(6,11,10) 124.2272 -DE/DX = 0.0 ! ! A20 A(2,12,10) 109.593 -DE/DX = 0.0 ! ! A21 A(2,12,14) 127.3135 -DE/DX = 0.0 ! ! A22 A(10,12,14) 123.0936 -DE/DX = 0.0 ! ! A23 A(12,14,15) 109.047 -DE/DX = 0.0 ! ! A24 A(12,14,16) 106.4851 -DE/DX = 0.0 ! ! A25 A(12,14,17) 109.0449 -DE/DX = 0.0 ! ! A26 A(15,14,16) 110.7806 -DE/DX = 0.0 ! ! A27 A(15,14,17) 110.5935 -DE/DX = 0.0 ! ! A28 A(16,14,17) 110.775 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0057 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9956 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -179.9989 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,6) 179.9908 -DE/DX = 0.0 ! ! D6 D(2,1,11,10) 0.0005 -DE/DX = 0.0 ! ! D7 D(4,1,11,6) -0.0133 -DE/DX = 0.0 ! ! D8 D(4,1,11,10) 179.9963 -DE/DX = 0.0 ! ! D9 D(1,2,12,10) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,12,14) -180.0068 -DE/DX = 0.0 ! ! D11 D(5,2,12,10) 179.9987 -DE/DX = 0.0 ! ! D12 D(5,2,12,14) -0.008 -DE/DX = 0.0 ! ! D13 D(13,3,10,11) 179.985 -DE/DX = 0.0 ! ! D14 D(13,3,10,12) -0.0035 -DE/DX = 0.0 ! ! D15 D(7,6,11,1) 179.9813 -DE/DX = 0.0 ! ! D16 D(7,6,11,10) -0.0296 -DE/DX = 0.0 ! ! D17 D(8,6,11,1) -60.5719 -DE/DX = 0.0 ! ! D18 D(8,6,11,10) 119.4171 -DE/DX = 0.0 ! ! D19 D(9,6,11,1) 60.5347 -DE/DX = 0.0 ! ! D20 D(9,6,11,10) -119.4763 -DE/DX = 0.0 ! ! D21 D(3,10,11,1) 180.0097 -DE/DX = 0.0 ! ! D22 D(3,10,11,6) 0.0191 -DE/DX = 0.0 ! ! D23 D(12,10,11,1) -0.0005 -DE/DX = 0.0 ! ! D24 D(12,10,11,6) -179.9911 -DE/DX = 0.0 ! ! D25 D(3,10,12,2) -180.0087 -DE/DX = 0.0 ! ! D26 D(3,10,12,14) -0.0024 -DE/DX = 0.0 ! ! D27 D(11,10,12,2) 0.0004 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 180.0067 -DE/DX = 0.0 ! ! D29 D(2,12,14,15) 60.4313 -DE/DX = 0.0 ! ! D30 D(2,12,14,16) -179.9913 -DE/DX = 0.0 ! ! D31 D(2,12,14,17) -60.4216 -DE/DX = 0.0 ! ! D32 D(10,12,14,15) -119.5762 -DE/DX = 0.0 ! ! D33 D(10,12,14,16) 0.0012 -DE/DX = 0.0 ! ! D34 D(10,12,14,17) 119.5709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512736 -1.226731 -0.260514 2 6 0 1.935640 0.069512 -0.277144 3 1 0 -1.293685 0.515311 0.282385 4 1 0 2.056233 -2.144254 -0.389813 5 1 0 2.915696 0.483648 -0.423961 6 6 0 -0.767336 -2.366725 0.073442 7 1 0 -1.778444 -2.001977 0.258401 8 1 0 -0.745387 -2.928982 -0.862619 9 1 0 -0.449455 -3.003401 0.901947 10 6 0 -0.278654 0.086273 0.094337 11 7 0 0.129344 -1.195017 -0.027535 12 7 0 0.808500 0.869060 -0.054982 13 17 0 -2.611284 2.033238 0.566837 14 6 0 0.756008 2.356640 0.016134 15 1 0 1.097409 2.771103 -0.934613 16 1 0 -0.295960 2.623648 0.203563 17 1 0 1.393700 2.696947 0.834560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363588 0.000000 3 H 3.347454 3.307619 0.000000 4 H 1.074223 2.219909 4.329791 0.000000 5 H 2.218199 1.074045 4.268350 2.765087 0.000000 6 C 2.570961 3.655714 2.937148 2.869955 4.683669 7 H 3.420840 4.286292 2.563651 3.891681 5.355268 8 H 2.891247 4.064684 3.670807 2.947613 5.024141 9 H 2.891031 4.064693 3.671228 2.947075 5.024120 10 C 2.249217 2.245301 1.117910 3.265173 3.260431 11 N 1.403231 2.219019 2.246394 2.178348 3.277015 12 N 2.220481 1.399671 2.158271 3.278569 2.173698 13 Cl 5.321602 5.024245 2.030045 6.336587 5.824982 14 C 3.672836 2.590077 2.768144 4.702492 2.892410 15 H 4.075486 2.904047 3.505283 5.037547 2.966376 16 H 4.279272 3.425599 2.333828 5.349561 3.910003 17 H 4.075366 2.903963 3.505206 5.037387 2.966318 6 7 8 9 10 6 C 0.000000 7 H 1.090684 0.000000 8 H 1.092165 1.784161 0.000000 9 H 1.092165 1.784156 1.790755 0.000000 10 C 2.501290 2.576252 3.197713 3.198045 0.000000 11 N 1.478895 2.091076 2.114037 2.114047 1.350193 12 N 3.601397 3.877286 4.182340 4.182597 1.347945 13 Cl 4.796171 4.131792 5.490769 5.491223 3.074913 14 C 4.963270 5.047741 5.564548 5.564876 2.496239 15 H 5.557943 5.698781 5.990997 6.253850 3.187569 16 H 5.014275 4.857692 5.671899 5.672300 2.539784 17 H 5.557892 5.698627 6.253574 5.991305 3.187525 11 12 13 14 15 11 N 0.000000 12 N 2.173114 0.000000 13 Cl 4.276208 3.665637 0.000000 14 C 3.606784 1.490204 3.427320 0.000000 15 H 4.182111 2.115416 4.068562 1.091904 0.000000 16 H 3.849220 2.089320 2.416874 1.101390 1.805177 17 H 4.182008 2.115400 4.068426 1.091916 1.795344 16 17 16 H 0.000000 17 H 1.805126 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363961 0.265856 -0.000145 2 6 0 -1.678372 1.444558 -0.000059 3 1 0 0.841846 -0.697601 0.000069 4 1 0 -3.419762 0.067765 -0.000329 5 1 0 -2.031286 2.458967 -0.000073 6 6 0 -1.675294 -2.211154 0.000099 7 1 0 -0.717338 -2.732607 -0.000192 8 1 0 -2.239505 -2.480292 0.895674 9 1 0 -2.240089 -2.480380 -0.895081 10 6 0 -0.166929 -0.215838 0.000103 11 7 0 -1.403751 -0.757402 -0.000048 12 7 0 -0.315940 1.123845 0.000093 13 17 0 2.871857 -0.685808 -0.000064 14 6 0 0.834923 2.070534 0.000090 15 1 0 0.786481 2.690342 0.897723 16 1 0 1.747216 1.453458 0.000074 17 1 0 0.786506 2.690253 -0.897621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534330 1.0193958 0.7082565 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.63927 -14.38516 -14.37727 -10.23917 -10.22151 Alpha occ. eigenvalues -- -10.21940 -10.21321 -10.17687 -9.20389 -6.97137 Alpha occ. eigenvalues -- -6.97032 -6.96934 -1.10479 -0.98080 -0.83625 Alpha occ. eigenvalues -- -0.79376 -0.73689 -0.67271 -0.64849 -0.62296 Alpha occ. eigenvalues -- -0.58912 -0.53240 -0.51719 -0.50009 -0.48838 Alpha occ. eigenvalues -- -0.48657 -0.47870 -0.44900 -0.42935 -0.41617 Alpha occ. eigenvalues -- -0.33518 -0.30076 -0.17627 -0.17176 -0.16767 Alpha virt. eigenvalues -- -0.02892 -0.01629 0.07165 0.09411 0.10738 Alpha virt. eigenvalues -- 0.11815 0.12708 0.13269 0.14530 0.15812 Alpha virt. eigenvalues -- 0.16340 0.17231 0.20056 0.23456 0.25865 Alpha virt. eigenvalues -- 0.32757 0.37338 0.41111 0.56500 0.59673 Alpha virt. eigenvalues -- 0.60223 0.61468 0.63549 0.66160 0.66702 Alpha virt. eigenvalues -- 0.66901 0.68506 0.73423 0.76142 0.77733 Alpha virt. eigenvalues -- 0.78024 0.78970 0.79193 0.85909 0.89613 Alpha virt. eigenvalues -- 0.92325 0.93836 0.97048 0.98510 1.00061 Alpha virt. eigenvalues -- 1.01185 1.04032 1.07798 1.08669 1.16477 Alpha virt. eigenvalues -- 1.17489 1.18963 1.19525 1.33919 1.38328 Alpha virt. eigenvalues -- 1.52751 1.65668 1.66692 1.67252 1.78524 Alpha virt. eigenvalues -- 1.79271 1.99979 2.67327 2.71814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963436 0.575289 0.000020 0.379807 -0.027630 -0.033845 2 C 0.575289 4.948673 0.000230 -0.026471 0.380687 0.002010 3 H 0.000020 0.000230 0.376852 0.000003 -0.000008 0.000817 4 H 0.379807 -0.026471 0.000003 0.425608 -0.001102 0.000359 5 H -0.027630 0.380687 -0.000008 -0.001102 0.421736 -0.000039 6 C -0.033845 0.002010 0.000817 0.000359 -0.000039 5.150488 7 H 0.002064 -0.000132 0.001317 -0.000004 0.000001 0.366812 8 H -0.001179 0.000145 -0.000010 0.000276 0.000000 0.362927 9 H -0.001180 0.000146 -0.000010 0.000277 0.000000 0.362925 10 C -0.120247 -0.129949 0.167441 0.002751 0.002931 -0.043473 11 N 0.261119 -0.048600 -0.011955 -0.029882 0.002691 0.222680 12 N -0.049793 0.270391 -0.022599 0.002729 -0.029063 0.002537 13 Cl -0.000052 -0.000176 0.138991 0.000000 0.000002 0.000012 14 C 0.002088 -0.031529 -0.000180 -0.000033 0.000355 -0.000028 15 H 0.000126 -0.001719 0.000105 0.000000 0.000336 0.000001 16 H -0.000116 0.001351 -0.003141 0.000001 0.000010 0.000002 17 H 0.000126 -0.001720 0.000105 0.000000 0.000335 0.000001 7 8 9 10 11 12 1 C 0.002064 -0.001179 -0.001180 -0.120247 0.261119 -0.049793 2 C -0.000132 0.000145 0.000146 -0.129949 -0.048600 0.270391 3 H 0.001317 -0.000010 -0.000010 0.167441 -0.011955 -0.022599 4 H -0.000004 0.000276 0.000277 0.002751 -0.029882 0.002729 5 H 0.000001 0.000000 0.000000 0.002931 0.002691 -0.029063 6 C 0.366812 0.362927 0.362925 -0.043473 0.222680 0.002537 7 H 0.425916 -0.021790 -0.021786 -0.000969 -0.024011 0.000055 8 H -0.021790 0.480995 -0.030392 0.000887 -0.033229 -0.000057 9 H -0.021786 -0.030392 0.480999 0.000890 -0.033221 -0.000057 10 C -0.000969 0.000887 0.000890 5.115236 0.304973 0.344337 11 N -0.024011 -0.033229 -0.033221 0.304973 7.166400 -0.083827 12 N 0.000055 -0.000057 -0.000057 0.344337 -0.083827 7.133693 13 Cl 0.000260 -0.000001 -0.000001 -0.073693 0.000832 -0.001370 14 C 0.000000 0.000001 0.000001 -0.045819 0.002422 0.201632 15 H 0.000000 0.000000 0.000000 0.000931 -0.000048 -0.032712 16 H -0.000003 0.000000 0.000000 0.002899 0.000162 -0.022210 17 H 0.000000 0.000000 0.000000 0.000931 -0.000048 -0.032713 13 14 15 16 17 1 C -0.000052 0.002088 0.000126 -0.000116 0.000126 2 C -0.000176 -0.031529 -0.001719 0.001351 -0.001720 3 H 0.138991 -0.000180 0.000105 -0.003141 0.000105 4 H 0.000000 -0.000033 0.000000 0.000001 0.000000 5 H 0.000002 0.000355 0.000336 0.000010 0.000335 6 C 0.000012 -0.000028 0.000001 0.000002 0.000001 7 H 0.000260 0.000000 0.000000 -0.000003 0.000000 8 H -0.000001 0.000001 0.000000 0.000000 0.000000 9 H -0.000001 0.000001 0.000000 0.000000 0.000000 10 C -0.073693 -0.045819 0.000931 0.002899 0.000931 11 N 0.000832 0.002422 -0.000048 0.000162 -0.000048 12 N -0.001370 0.201632 -0.032712 -0.022210 -0.032713 13 Cl 17.663489 -0.026969 0.000444 0.058057 0.000444 14 C -0.026969 5.321451 0.357842 0.292758 0.357838 15 H 0.000444 0.357842 0.494610 -0.014812 -0.031430 16 H 0.058057 0.292758 -0.014812 0.371654 -0.014817 17 H 0.000444 0.357838 -0.031430 -0.014817 0.494620 Mulliken charges: 1 1 C 0.049966 2 C 0.061374 3 H 0.352021 4 H 0.245681 5 H 0.248759 6 C -0.394185 7 H 0.272271 8 H 0.241426 9 H 0.241410 10 C 0.469943 11 N -0.696456 12 N -0.680971 13 Cl -0.760270 14 C -0.431831 15 H 0.226327 16 H 0.328206 17 H 0.226328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295648 2 C 0.310134 6 C 0.360922 10 C 0.821964 11 N -0.696456 12 N -0.680971 13 Cl -0.760270 14 C 0.349030 Electronic spatial extent (au): = 1533.7735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.7311 Y= 2.4670 Z= 0.0002 Tot= 12.9680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6867 YY= -42.8313 ZZ= -58.1094 XY= 11.2608 XZ= 0.0014 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1442 YY= 15.7112 ZZ= 0.4330 XY= 11.2608 XZ= 0.0014 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123.9961 YYY= 4.8906 ZZZ= 0.0017 XYY= -20.1778 XXY= 19.3618 XXZ= -0.0018 XZZ= -1.2008 YZZ= -0.5020 YYZ= 0.0008 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1468.2527 YYYY= -575.9451 ZZZZ= -70.0621 XXXY= 79.6642 XXXZ= 0.0220 YYYX= 29.2431 YYYZ= 0.0013 ZZZX= -0.0026 ZZZY= -0.0021 XXYY= -308.2977 XXZZ= -239.9128 YYZZ= -117.9488 XXYZ= -0.0011 YYXZ= 0.0005 ZZXY= 11.6928 N-N= 4.226460517617D+02 E-N=-2.638542909429D+03 KE= 7.575454716732D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-05-S|FOpt|RB3LYP|3-21G|C5H9Cl1N2|WOLFEKATE|15-May-2026 |0||# opt freq b3lyp/3-21g geom=connectivity||KATW_RINGC_OPTFREQ||0,1| C,1.5127355611,-1.2267312578,-0.2605140331|C,1.9356400136,0.0695122454 ,-0.2771437025|H,-1.2936845622,0.5153114388,0.2823848873|H,2.056233481 8,-2.1442538784,-0.3898131697|H,2.9156959078,0.4836475812,-0.423960904 4|C,-0.7673358219,-2.3667254428,0.0734421357|H,-1.7784444792,-2.001976 5377,0.258401366|H,-0.7453872698,-2.9289820931,-0.8626185641|H,-0.4494 552011,-3.0034011038,0.9019466231|C,-0.2786538245,0.0862733066,0.09433 71961|N,0.1293437913,-1.1950173653,-0.0275349975|N,0.8084999765,0.8690 603736,-0.0549818841|Cl,-2.611284361,2.0332377511,0.5668368647|C,0.756 0079918,2.3566404234,0.016134272|H,1.0974088286,2.7711029529,-0.934612 5818|H,-0.2959601868,2.6236484328,0.2035633179|H,1.3937001041,2.696947 3731,0.8345601445||Version=EM64W-G16RevC.01|State=1-A|HF=-761.7795251| RMSD=6.671e-009|RMSF=8.307e-006|Dipole=3.989669,-3.0784648,-0.7974225| Quadrupole=-6.821401,6.8648056,-0.0434045,12.5404372,1.7229249,-1.8272 492|PG=C01 [X(C5H9Cl1N2)]||@ The archive entry for this job was punched. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 23 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 22 minutes 38.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 15:34:27 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" ------------------ KATW_RINGC_OPTFREQ ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,1.5127355611,-1.2267312578,-0.2605140331 C,0,1.9356400136,0.0695122454,-0.2771437025 H,0,-1.2936845622,0.5153114388,0.2823848873 H,0,2.0562334818,-2.1442538784,-0.3898131697 H,0,2.9156959078,0.4836475812,-0.4239609044 C,0,-0.7673358219,-2.3667254428,0.0734421357 H,0,-1.7784444792,-2.0019765377,0.258401366 H,0,-0.7453872698,-2.9289820931,-0.8626185641 H,0,-0.4494552011,-3.0034011038,0.9019466231 C,0,-0.2786538245,0.0862733066,0.0943371961 N,0,0.1293437913,-1.1950173653,-0.0275349975 N,0,0.8084999765,0.8690603736,-0.0549818841 Cl,0,-2.611284361,2.0332377511,0.5668368647 C,0,0.7560079918,2.3566404234,0.016134272 H,0,1.0974088286,2.7711029529,-0.9346125818 H,0,-0.2959601868,2.6236484328,0.2035633179 H,0,1.3937001041,2.6969473731,0.8345601445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3636 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4032 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.074 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3997 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.1179 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.03 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0922 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.4789 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3502 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3479 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4902 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1014 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 130.8106 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 106.6364 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 122.553 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 130.6328 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 106.9381 calculate D2E/DX2 analytically ! ! A6 A(5,2,12) 122.429 calculate D2E/DX2 analytically ! ! A7 A(10,3,13) 154.1393 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 109.6417 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 109.6412 calculate D2E/DX2 analytically ! ! A10 A(7,6,11) 107.981 calculate D2E/DX2 analytically ! ! A11 A(8,6,9) 110.1334 calculate D2E/DX2 analytically ! ! A12 A(8,6,11) 109.7047 calculate D2E/DX2 analytically ! ! A13 A(9,6,11) 109.7055 calculate D2E/DX2 analytically ! ! A14 A(3,10,11) 130.8251 calculate D2E/DX2 analytically ! ! A15 A(3,10,12) 121.8747 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 107.3002 calculate D2E/DX2 analytically ! ! A17 A(1,11,6) 126.2404 calculate D2E/DX2 analytically ! ! A18 A(1,11,10) 109.5323 calculate D2E/DX2 analytically ! ! A19 A(6,11,10) 124.2272 calculate D2E/DX2 analytically ! ! A20 A(2,12,10) 109.593 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 127.3135 calculate D2E/DX2 analytically ! ! A22 A(10,12,14) 123.0936 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 109.047 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 106.4851 calculate D2E/DX2 analytically ! ! A25 A(12,14,17) 109.0449 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 110.7806 calculate D2E/DX2 analytically ! ! A27 A(15,14,17) 110.5935 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 110.775 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0057 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.9956 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -179.9989 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,6) 179.9908 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,10) 0.0005 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,6) -0.0133 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,10) 179.9963 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,10) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,14) 179.9932 calculate D2E/DX2 analytically ! ! D11 D(5,2,12,10) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(5,2,12,14) -0.008 calculate D2E/DX2 analytically ! ! D13 D(13,3,10,11) 179.985 calculate D2E/DX2 analytically ! ! D14 D(13,3,10,12) -0.0035 calculate D2E/DX2 analytically ! ! D15 D(7,6,11,1) 179.9813 calculate D2E/DX2 analytically ! ! D16 D(7,6,11,10) -0.0296 calculate D2E/DX2 analytically ! ! D17 D(8,6,11,1) -60.5719 calculate D2E/DX2 analytically ! ! D18 D(8,6,11,10) 119.4171 calculate D2E/DX2 analytically ! ! D19 D(9,6,11,1) 60.5347 calculate D2E/DX2 analytically ! ! D20 D(9,6,11,10) -119.4763 calculate D2E/DX2 analytically ! ! D21 D(3,10,11,1) -179.9903 calculate D2E/DX2 analytically ! ! D22 D(3,10,11,6) 0.0191 calculate D2E/DX2 analytically ! ! D23 D(12,10,11,1) -0.0005 calculate D2E/DX2 analytically ! ! D24 D(12,10,11,6) -179.9911 calculate D2E/DX2 analytically ! ! D25 D(3,10,12,2) 179.9913 calculate D2E/DX2 analytically ! ! D26 D(3,10,12,14) -0.0024 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,2) 0.0004 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) -179.9933 calculate D2E/DX2 analytically ! ! D29 D(2,12,14,15) 60.4313 calculate D2E/DX2 analytically ! ! D30 D(2,12,14,16) -179.9913 calculate D2E/DX2 analytically ! ! D31 D(2,12,14,17) -60.4216 calculate D2E/DX2 analytically ! ! D32 D(10,12,14,15) -119.5762 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,16) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,17) 119.5709 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 1.512736 -1.226731 -0.260514 2 6 0 1.935640 0.069512 -0.277144 3 1 0 -1.293685 0.515311 0.282385 4 1 0 2.056233 -2.144254 -0.389813 5 1 0 2.915696 0.483648 -0.423961 6 6 0 -0.767336 -2.366725 0.073442 7 1 0 -1.778444 -2.001977 0.258401 8 1 0 -0.745387 -2.928982 -0.862619 9 1 0 -0.449455 -3.003401 0.901947 10 6 0 -0.278654 0.086273 0.094337 11 7 0 0.129344 -1.195017 -0.027535 12 7 0 0.808500 0.869060 -0.054982 13 17 0 -2.611284 2.033238 0.566837 14 6 0 0.756008 2.356640 0.016134 15 1 0 1.097409 2.771103 -0.934613 16 1 0 -0.295960 2.623648 0.203563 17 1 0 1.393700 2.696947 0.834560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363588 0.000000 3 H 3.347454 3.307619 0.000000 4 H 1.074223 2.219909 4.329791 0.000000 5 H 2.218199 1.074045 4.268350 2.765087 0.000000 6 C 2.570961 3.655714 2.937148 2.869955 4.683669 7 H 3.420840 4.286292 2.563651 3.891681 5.355268 8 H 2.891247 4.064684 3.670807 2.947613 5.024141 9 H 2.891031 4.064693 3.671228 2.947075 5.024120 10 C 2.249217 2.245301 1.117910 3.265173 3.260431 11 N 1.403231 2.219019 2.246394 2.178348 3.277015 12 N 2.220481 1.399671 2.158271 3.278569 2.173698 13 Cl 5.321602 5.024245 2.030045 6.336587 5.824982 14 C 3.672836 2.590077 2.768144 4.702492 2.892410 15 H 4.075486 2.904047 3.505283 5.037547 2.966376 16 H 4.279272 3.425599 2.333828 5.349561 3.910003 17 H 4.075366 2.903963 3.505206 5.037387 2.966318 6 7 8 9 10 6 C 0.000000 7 H 1.090684 0.000000 8 H 1.092165 1.784161 0.000000 9 H 1.092165 1.784156 1.790755 0.000000 10 C 2.501290 2.576252 3.197713 3.198045 0.000000 11 N 1.478895 2.091076 2.114037 2.114047 1.350193 12 N 3.601397 3.877286 4.182340 4.182597 1.347945 13 Cl 4.796171 4.131792 5.490769 5.491223 3.074913 14 C 4.963270 5.047741 5.564548 5.564876 2.496239 15 H 5.557943 5.698781 5.990997 6.253850 3.187569 16 H 5.014275 4.857692 5.671899 5.672300 2.539784 17 H 5.557892 5.698627 6.253574 5.991305 3.187525 11 12 13 14 15 11 N 0.000000 12 N 2.173114 0.000000 13 Cl 4.276208 3.665637 0.000000 14 C 3.606784 1.490204 3.427320 0.000000 15 H 4.182111 2.115416 4.068562 1.091904 0.000000 16 H 3.849220 2.089320 2.416874 1.101390 1.805177 17 H 4.182008 2.115400 4.068426 1.091916 1.795344 16 17 16 H 0.000000 17 H 1.805126 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 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 -2.363961 0.265856 -0.000145 2 6 0 -1.678372 1.444558 -0.000059 3 1 0 0.841846 -0.697601 0.000069 4 1 0 -3.419762 0.067765 -0.000329 5 1 0 -2.031286 2.458967 -0.000073 6 6 0 -1.675294 -2.211154 0.000099 7 1 0 -0.717338 -2.732607 -0.000192 8 1 0 -2.239505 -2.480292 0.895674 9 1 0 -2.240089 -2.480380 -0.895081 10 6 0 -0.166929 -0.215838 0.000103 11 7 0 -1.403751 -0.757402 -0.000048 12 7 0 -0.315940 1.123845 0.000093 13 17 0 2.871857 -0.685808 -0.000064 14 6 0 0.834923 2.070534 0.000090 15 1 0 0.786481 2.690342 0.897723 16 1 0 1.747216 1.453458 0.000074 17 1 0 0.786506 2.690253 -0.897621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534330 1.0193958 0.7082565 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6460517617 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\KATW_RINGC_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779525080 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 94 NOA= 35 NOB= 35 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=10905514. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.82D-15 1.85D-09 XBig12= 8.06D+01 4.35D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.82D-15 1.85D-09 XBig12= 9.96D+00 8.67D-01. 51 vectors produced by pass 2 Test12= 3.82D-15 1.85D-09 XBig12= 6.90D-02 9.39D-02. 51 vectors produced by pass 3 Test12= 3.82D-15 1.85D-09 XBig12= 1.97D-04 2.62D-03. 51 vectors produced by pass 4 Test12= 3.82D-15 1.85D-09 XBig12= 2.57D-07 7.11D-05. 26 vectors produced by pass 5 Test12= 3.82D-15 1.85D-09 XBig12= 1.58D-10 1.76D-06. 2 vectors produced by pass 6 Test12= 3.82D-15 1.85D-09 XBig12= 8.50D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 283 with 54 vectors. Isotropic polarizability for W= 0.000000 67.97 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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.63927 -14.38516 -14.37727 -10.23917 -10.22151 Alpha occ. eigenvalues -- -10.21940 -10.21321 -10.17687 -9.20389 -6.97137 Alpha occ. eigenvalues -- -6.97032 -6.96934 -1.10479 -0.98080 -0.83625 Alpha occ. eigenvalues -- -0.79376 -0.73689 -0.67271 -0.64849 -0.62296 Alpha occ. eigenvalues -- -0.58912 -0.53240 -0.51719 -0.50009 -0.48838 Alpha occ. eigenvalues -- -0.48657 -0.47870 -0.44900 -0.42935 -0.41617 Alpha occ. eigenvalues -- -0.33518 -0.30076 -0.17627 -0.17176 -0.16767 Alpha virt. eigenvalues -- -0.02892 -0.01629 0.07165 0.09411 0.10738 Alpha virt. eigenvalues -- 0.11815 0.12708 0.13269 0.14530 0.15812 Alpha virt. eigenvalues -- 0.16340 0.17231 0.20056 0.23456 0.25865 Alpha virt. eigenvalues -- 0.32757 0.37338 0.41111 0.56500 0.59673 Alpha virt. eigenvalues -- 0.60223 0.61468 0.63549 0.66160 0.66702 Alpha virt. eigenvalues -- 0.66901 0.68506 0.73423 0.76142 0.77733 Alpha virt. eigenvalues -- 0.78024 0.78970 0.79193 0.85909 0.89613 Alpha virt. eigenvalues -- 0.92325 0.93836 0.97048 0.98510 1.00061 Alpha virt. eigenvalues -- 1.01185 1.04032 1.07798 1.08669 1.16477 Alpha virt. eigenvalues -- 1.17489 1.18963 1.19525 1.33919 1.38328 Alpha virt. eigenvalues -- 1.52751 1.65668 1.66692 1.67252 1.78524 Alpha virt. eigenvalues -- 1.79271 1.99979 2.67327 2.71814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963436 0.575289 0.000020 0.379807 -0.027630 -0.033845 2 C 0.575289 4.948674 0.000230 -0.026471 0.380687 0.002010 3 H 0.000020 0.000230 0.376852 0.000003 -0.000008 0.000817 4 H 0.379807 -0.026471 0.000003 0.425608 -0.001102 0.000359 5 H -0.027630 0.380687 -0.000008 -0.001102 0.421736 -0.000039 6 C -0.033845 0.002010 0.000817 0.000359 -0.000039 5.150488 7 H 0.002064 -0.000132 0.001317 -0.000004 0.000001 0.366812 8 H -0.001179 0.000145 -0.000010 0.000276 0.000000 0.362927 9 H -0.001180 0.000146 -0.000010 0.000277 0.000000 0.362925 10 C -0.120247 -0.129949 0.167441 0.002751 0.002931 -0.043473 11 N 0.261119 -0.048600 -0.011955 -0.029882 0.002691 0.222680 12 N -0.049793 0.270391 -0.022599 0.002729 -0.029063 0.002537 13 Cl -0.000052 -0.000176 0.138991 0.000000 0.000002 0.000012 14 C 0.002088 -0.031529 -0.000180 -0.000033 0.000355 -0.000028 15 H 0.000126 -0.001719 0.000105 0.000000 0.000336 0.000001 16 H -0.000116 0.001351 -0.003141 0.000001 0.000010 0.000002 17 H 0.000126 -0.001720 0.000105 0.000000 0.000335 0.000001 7 8 9 10 11 12 1 C 0.002064 -0.001179 -0.001180 -0.120247 0.261119 -0.049793 2 C -0.000132 0.000145 0.000146 -0.129949 -0.048600 0.270391 3 H 0.001317 -0.000010 -0.000010 0.167441 -0.011955 -0.022599 4 H -0.000004 0.000276 0.000277 0.002751 -0.029882 0.002729 5 H 0.000001 0.000000 0.000000 0.002931 0.002691 -0.029063 6 C 0.366812 0.362927 0.362925 -0.043473 0.222680 0.002537 7 H 0.425916 -0.021790 -0.021786 -0.000969 -0.024011 0.000055 8 H -0.021790 0.480995 -0.030392 0.000887 -0.033229 -0.000057 9 H -0.021786 -0.030392 0.480999 0.000890 -0.033221 -0.000057 10 C -0.000969 0.000887 0.000890 5.115236 0.304973 0.344337 11 N -0.024011 -0.033229 -0.033221 0.304973 7.166400 -0.083827 12 N 0.000055 -0.000057 -0.000057 0.344337 -0.083827 7.133692 13 Cl 0.000260 -0.000001 -0.000001 -0.073693 0.000832 -0.001370 14 C 0.000000 0.000001 0.000001 -0.045819 0.002422 0.201632 15 H 0.000000 0.000000 0.000000 0.000931 -0.000048 -0.032712 16 H -0.000003 0.000000 0.000000 0.002899 0.000162 -0.022210 17 H 0.000000 0.000000 0.000000 0.000931 -0.000048 -0.032713 13 14 15 16 17 1 C -0.000052 0.002088 0.000126 -0.000116 0.000126 2 C -0.000176 -0.031529 -0.001719 0.001351 -0.001720 3 H 0.138991 -0.000180 0.000105 -0.003141 0.000105 4 H 0.000000 -0.000033 0.000000 0.000001 0.000000 5 H 0.000002 0.000355 0.000336 0.000010 0.000335 6 C 0.000012 -0.000028 0.000001 0.000002 0.000001 7 H 0.000260 0.000000 0.000000 -0.000003 0.000000 8 H -0.000001 0.000001 0.000000 0.000000 0.000000 9 H -0.000001 0.000001 0.000000 0.000000 0.000000 10 C -0.073693 -0.045819 0.000931 0.002899 0.000931 11 N 0.000832 0.002422 -0.000048 0.000162 -0.000048 12 N -0.001370 0.201632 -0.032712 -0.022210 -0.032713 13 Cl 17.663489 -0.026969 0.000444 0.058057 0.000444 14 C -0.026969 5.321451 0.357842 0.292758 0.357838 15 H 0.000444 0.357842 0.494610 -0.014812 -0.031430 16 H 0.058057 0.292758 -0.014812 0.371654 -0.014817 17 H 0.000444 0.357838 -0.031430 -0.014817 0.494620 Mulliken charges: 1 1 C 0.049967 2 C 0.061374 3 H 0.352021 4 H 0.245681 5 H 0.248759 6 C -0.394186 7 H 0.272271 8 H 0.241426 9 H 0.241410 10 C 0.469943 11 N -0.696456 12 N -0.680971 13 Cl -0.760270 14 C -0.431831 15 H 0.226327 16 H 0.328206 17 H 0.226328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295648 2 C 0.310133 6 C 0.360922 10 C 0.821964 11 N -0.696456 12 N -0.680971 13 Cl -0.760270 14 C 0.349030 APT charges: 1 1 C -0.027207 2 C -0.002195 3 H 0.486651 4 H 0.111536 5 H 0.116153 6 C 0.298192 7 H 0.076818 8 H 0.014746 9 H 0.014772 10 C 0.125174 11 N -0.360959 12 N -0.326840 13 Cl -0.947571 14 C 0.180271 15 H 0.009785 16 H 0.220897 17 H 0.009776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084329 2 C 0.113958 6 C 0.404528 10 C 0.611826 11 N -0.360959 12 N -0.326840 13 Cl -0.947571 14 C 0.420728 Electronic spatial extent (au): = 1533.7735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.7311 Y= 2.4670 Z= 0.0002 Tot= 12.9680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6867 YY= -42.8313 ZZ= -58.1094 XY= 11.2608 XZ= 0.0014 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1442 YY= 15.7112 ZZ= 0.4330 XY= 11.2608 XZ= 0.0014 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123.9961 YYY= 4.8906 ZZZ= 0.0017 XYY= -20.1778 XXY= 19.3618 XXZ= -0.0018 XZZ= -1.2008 YZZ= -0.5020 YYZ= 0.0008 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1468.2527 YYYY= -575.9451 ZZZZ= -70.0621 XXXY= 79.6642 XXXZ= 0.0220 YYYX= 29.2431 YYYZ= 0.0013 ZZZX= -0.0026 ZZZY= -0.0021 XXYY= -308.2977 XXZZ= -239.9128 YYZZ= -117.9488 XXYZ= -0.0011 YYXZ= 0.0005 ZZXY= 11.6928 N-N= 4.226460517617D+02 E-N=-2.638542908063D+03 KE= 7.575454711923D+02 Exact polarizability: 91.604 0.380 78.783 0.001 0.000 33.512 Approx polarizability: 122.334 0.599 110.219 0.003 0.001 42.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7052 -3.0699 -0.0042 -0.0027 -0.0019 2.2969 Low frequencies --- 52.1621 102.5835 107.1578 Diagonal vibrational polarizability: 50.7945299 31.1408608 48.6508111 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 -- 52.1595 102.5834 107.1578 Red. masses -- 3.9978 1.0545 5.2109 Frc consts -- 0.0064 0.0065 0.0353 IR Inten -- 3.7860 0.0169 13.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.05 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 0.01 0.11 -0.02 0.00 3 1 0.00 0.00 0.34 0.00 0.00 0.01 -0.08 -0.21 0.00 4 1 0.00 0.00 -0.44 0.00 0.00 0.05 -0.02 0.15 0.00 5 1 0.00 0.00 -0.38 0.00 0.00 0.01 0.21 0.01 0.00 6 6 0.00 0.00 0.12 0.00 0.00 -0.03 -0.31 0.00 0.00 7 1 0.00 0.00 0.27 0.00 0.00 0.53 -0.39 -0.15 0.00 8 1 -0.11 0.06 0.07 -0.49 0.06 -0.33 -0.35 0.08 0.00 9 1 0.11 -0.06 0.07 0.49 -0.06 -0.33 -0.35 0.08 0.00 10 6 0.00 0.00 0.25 0.00 0.00 0.01 -0.04 -0.16 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.03 -0.10 -0.04 0.00 12 7 0.00 0.00 0.09 0.00 0.00 0.00 0.07 -0.14 0.00 13 17 0.00 0.00 -0.12 0.00 0.00 0.00 0.08 0.20 0.00 14 6 0.00 0.00 0.20 0.00 0.00 -0.03 0.12 -0.19 0.00 15 1 0.01 -0.11 0.28 0.01 0.01 -0.04 0.13 -0.19 0.00 16 1 0.00 0.00 0.11 0.00 0.00 -0.03 0.10 -0.22 0.00 17 1 -0.01 0.11 0.28 -0.01 -0.01 -0.04 0.13 -0.19 0.00 4 5 6 A A A Frequencies -- 179.0469 206.5756 231.0452 Red. masses -- 2.5326 13.1514 1.1374 Frc consts -- 0.0478 0.3307 0.0358 IR Inten -- 6.7563 55.3586 1.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.16 0.00 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.00 -0.22 0.03 0.00 0.00 0.00 0.03 3 1 0.00 0.00 0.24 -0.06 0.16 0.00 0.00 0.00 -0.04 4 1 0.00 0.00 -0.12 -0.15 -0.06 0.00 0.00 0.00 -0.03 5 1 0.00 0.00 -0.09 -0.26 0.02 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.17 -0.21 0.06 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.40 -0.26 -0.03 0.00 0.00 0.00 0.12 8 1 0.10 -0.21 -0.17 -0.24 0.11 0.00 -0.02 0.08 0.05 9 1 -0.10 0.21 -0.17 -0.24 0.11 0.00 0.02 -0.08 0.05 10 6 0.00 0.00 0.22 -0.12 0.09 0.00 0.00 0.00 -0.03 11 7 0.00 0.00 0.10 -0.12 0.04 0.00 0.00 0.00 -0.06 12 7 0.00 0.00 0.13 -0.20 0.08 0.00 0.00 0.00 0.03 13 17 0.00 0.00 0.00 0.50 -0.15 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 -0.17 -0.21 0.08 0.00 0.00 0.00 0.04 15 1 0.02 0.30 -0.38 -0.20 0.08 0.00 -0.33 0.39 -0.24 16 1 0.00 0.00 -0.01 -0.20 0.08 0.00 0.00 0.00 0.56 17 1 -0.02 -0.30 -0.38 -0.20 0.08 0.00 0.33 -0.39 -0.24 7 8 9 A A A Frequencies -- 286.2188 302.2331 436.5078 Red. masses -- 3.0244 2.8434 2.7655 Frc consts -- 0.1460 0.1530 0.3105 IR Inten -- 0.0094 2.2683 7.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.11 -0.06 0.00 0.04 -0.15 0.00 2 6 0.00 0.00 -0.17 0.07 -0.06 0.00 -0.15 -0.04 0.00 3 1 0.00 0.00 0.00 0.15 -0.01 0.00 0.11 0.22 0.00 4 1 0.00 0.00 0.29 0.11 -0.09 0.00 0.07 -0.33 0.00 5 1 0.00 0.00 -0.31 0.06 -0.07 0.00 -0.33 -0.11 0.00 6 6 0.00 0.00 -0.09 -0.19 0.02 0.00 -0.10 0.05 0.00 7 1 0.00 0.00 -0.27 -0.33 -0.23 0.00 -0.24 -0.19 0.00 8 1 0.04 -0.23 -0.14 -0.27 0.17 0.00 -0.18 0.20 0.00 9 1 -0.04 0.23 -0.14 -0.27 0.17 0.00 -0.18 0.20 0.00 10 6 0.00 0.00 -0.01 0.12 -0.04 0.00 0.07 0.13 0.00 11 7 0.00 0.00 0.22 0.11 -0.04 0.00 0.14 -0.01 0.00 12 7 0.00 0.00 -0.21 0.07 -0.02 0.00 -0.07 0.12 0.00 13 17 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.13 -0.13 0.21 0.00 0.14 -0.09 0.00 15 1 -0.33 0.03 0.09 -0.29 0.21 0.00 0.32 -0.08 0.00 16 1 0.00 0.00 0.44 0.00 0.42 0.00 -0.01 -0.32 0.00 17 1 0.33 -0.03 0.09 -0.29 0.21 0.00 0.32 -0.08 0.00 10 11 12 A A A Frequencies -- 598.3535 652.0495 667.5610 Red. masses -- 4.6527 3.2364 3.5474 Frc consts -- 0.9815 0.8107 0.9314 IR Inten -- 0.3228 0.5235 32.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.04 2 6 0.03 -0.03 0.00 0.00 0.00 -0.23 0.00 0.00 0.10 3 1 0.12 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.63 4 1 0.08 -0.13 0.00 0.00 0.00 0.64 0.00 0.00 0.29 5 1 0.13 0.01 0.00 0.00 0.00 -0.54 0.00 0.00 0.45 6 6 0.08 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 7 1 0.03 0.25 0.00 0.00 0.00 0.07 0.00 0.00 0.03 8 1 0.06 0.34 -0.01 0.02 0.17 0.04 0.02 0.13 0.03 9 1 0.06 0.34 0.01 -0.02 -0.17 0.04 -0.02 -0.13 0.03 10 6 0.09 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.31 11 7 0.10 0.11 0.00 0.00 0.00 -0.22 0.00 0.00 -0.20 12 7 -0.06 -0.13 0.00 0.00 0.00 0.16 0.00 0.00 -0.26 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.27 -0.27 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 15 1 -0.24 -0.25 -0.01 0.11 0.07 -0.03 -0.15 -0.10 0.05 16 1 -0.22 -0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 17 1 -0.24 -0.25 0.01 -0.11 -0.07 -0.03 0.15 0.10 0.05 13 14 15 A A A Frequencies -- 717.8890 771.8516 898.3269 Red. masses -- 4.6049 1.2702 1.3896 Frc consts -- 1.3982 0.4459 0.6607 IR Inten -- 12.9810 46.4354 0.1401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.16 0.00 0.00 0.00 -0.11 0.00 0.00 0.12 2 6 -0.06 -0.22 0.00 0.00 0.00 -0.09 0.00 0.00 -0.14 3 1 -0.18 -0.32 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 4 1 -0.15 -0.24 0.00 0.00 0.00 0.74 0.00 0.00 -0.64 5 1 -0.11 -0.25 0.00 0.00 0.00 0.65 0.00 0.00 0.74 6 6 0.05 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.09 0.19 -0.01 0.00 -0.04 -0.01 0.01 0.02 0.01 9 1 0.09 0.19 0.01 0.00 0.04 -0.01 -0.01 -0.02 0.01 10 6 -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.11 0.06 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 12 7 0.09 -0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.01 13 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.21 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.16 0.01 0.03 0.02 -0.01 0.02 0.02 -0.01 16 1 0.23 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 1 0.07 0.16 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 16 17 18 A A A Frequencies -- 1015.2595 1043.1188 1081.5405 Red. masses -- 4.2681 3.0422 1.1934 Frc consts -- 2.5920 1.9503 0.8225 IR Inten -- 40.9617 2.4789 16.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.15 0.00 0.20 0.01 0.00 0.00 0.00 0.00 2 6 0.20 -0.09 0.00 -0.19 0.25 0.00 0.00 0.00 0.00 3 1 -0.43 -0.08 0.00 -0.06 -0.24 0.00 0.00 0.00 0.96 4 1 0.29 0.18 0.00 0.31 -0.50 0.00 0.00 0.00 0.05 5 1 -0.32 -0.29 0.00 -0.42 0.19 0.00 0.00 0.00 0.03 6 6 -0.04 0.07 0.00 -0.02 0.04 0.00 0.00 0.00 0.02 7 1 0.11 0.34 0.00 0.08 0.23 0.00 0.00 0.00 -0.06 8 1 0.07 -0.09 0.02 0.08 -0.10 0.02 -0.03 -0.08 -0.03 9 1 0.07 -0.09 -0.02 0.08 -0.10 -0.02 0.03 0.08 -0.03 10 6 -0.23 0.09 0.00 -0.03 -0.16 0.00 0.00 0.00 -0.12 11 7 -0.13 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 12 7 -0.03 0.13 0.00 -0.02 -0.08 0.00 0.00 0.00 0.02 13 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.00 0.07 0.02 0.00 0.00 0.00 0.02 15 1 0.05 -0.01 0.01 -0.14 0.03 -0.02 0.08 0.08 -0.03 16 1 -0.16 -0.16 0.00 0.17 0.18 0.00 0.00 0.00 -0.06 17 1 0.05 -0.01 -0.01 -0.14 0.03 0.02 -0.08 -0.08 -0.03 19 20 21 A A A Frequencies -- 1095.5975 1124.3314 1130.8871 Red. masses -- 1.6733 1.1937 1.6944 Frc consts -- 1.1834 0.8891 1.2768 IR Inten -- 62.3265 3.1660 45.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.07 0.00 0.01 0.02 0.00 2 6 -0.03 -0.04 0.00 -0.05 -0.03 0.00 0.03 0.01 0.00 3 1 0.34 0.25 0.00 0.09 -0.02 0.00 0.15 -0.09 0.00 4 1 -0.01 0.05 0.00 -0.09 0.70 0.00 0.01 0.02 0.00 5 1 -0.17 -0.10 0.00 -0.63 -0.24 0.00 0.19 0.06 0.00 6 6 -0.13 -0.01 0.00 0.03 0.02 0.00 -0.02 0.03 0.00 7 1 0.19 0.56 0.00 -0.04 -0.10 0.00 0.06 0.17 0.00 8 1 0.15 -0.40 0.06 -0.03 0.08 -0.02 0.06 -0.08 0.01 9 1 0.15 -0.40 -0.06 -0.03 0.08 0.02 0.06 -0.08 -0.01 10 6 0.16 0.05 0.00 0.03 -0.06 0.00 0.07 -0.15 0.00 11 7 -0.08 0.06 0.00 0.01 -0.04 0.00 0.00 -0.03 0.00 12 7 0.04 0.00 0.00 0.00 0.00 0.00 -0.11 0.02 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.05 0.11 0.00 15 1 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.51 0.04 0.08 16 1 0.05 0.05 0.00 0.01 0.01 0.00 -0.37 -0.37 0.00 17 1 -0.05 -0.02 0.01 0.01 0.01 0.01 0.51 0.04 -0.08 22 23 24 A A A Frequencies -- 1172.2396 1186.6760 1191.0183 Red. masses -- 1.3213 1.3098 1.9407 Frc consts -- 1.0698 1.0867 1.6220 IR Inten -- 0.4484 0.2715 141.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.01 0.00 3 1 0.00 0.00 0.08 0.00 0.00 -0.19 0.33 0.66 0.00 4 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.37 0.12 0.00 6 6 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.08 0.00 7 1 0.00 0.00 0.30 0.00 0.00 -0.08 0.01 0.10 0.00 8 1 0.21 0.57 0.17 -0.06 -0.16 -0.05 0.03 0.00 -0.01 9 1 -0.21 -0.57 0.17 0.06 0.16 -0.05 0.03 0.00 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.02 0.00 11 7 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 -0.14 0.00 12 7 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.16 -0.07 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.04 0.00 0.00 0.13 0.12 0.02 0.00 15 1 0.13 0.13 -0.05 0.43 0.43 -0.15 -0.20 0.02 -0.02 16 1 0.00 0.00 -0.08 0.00 0.00 -0.28 0.19 0.14 0.00 17 1 -0.13 -0.13 -0.05 -0.43 -0.43 -0.15 -0.20 0.02 0.02 25 26 27 A A A Frequencies -- 1306.0362 1322.3462 1358.0258 Red. masses -- 1.5503 3.5288 2.6449 Frc consts -- 1.5581 3.6355 2.8740 IR Inten -- 52.2059 6.1767 19.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.12 -0.05 0.00 -0.11 0.14 0.00 2 6 -0.11 0.01 0.00 -0.02 -0.08 0.00 0.14 -0.06 0.00 3 1 -0.35 -0.49 0.00 -0.22 -0.56 0.00 -0.23 -0.28 0.00 4 1 -0.10 0.49 0.00 0.05 0.41 0.00 -0.02 -0.34 0.00 5 1 0.43 0.21 0.00 0.29 0.00 0.00 -0.32 -0.23 0.00 6 6 -0.05 0.05 0.00 0.00 -0.13 0.00 -0.09 0.01 0.00 7 1 0.03 0.19 0.00 0.03 -0.08 0.00 0.07 0.28 0.00 8 1 0.11 -0.16 0.04 -0.07 0.09 0.02 0.20 -0.21 0.11 9 1 0.11 -0.16 -0.04 -0.07 0.09 -0.02 0.20 -0.21 -0.11 10 6 0.01 0.07 0.00 0.10 0.01 0.00 -0.06 -0.06 0.00 11 7 0.08 -0.10 0.00 -0.01 0.27 0.00 0.20 -0.02 0.00 12 7 0.05 0.02 0.00 -0.24 -0.07 0.00 -0.12 0.08 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.13 0.03 0.00 0.07 -0.03 0.00 15 1 -0.01 -0.01 0.00 -0.26 0.01 -0.01 -0.28 0.05 -0.07 16 1 -0.01 -0.02 0.00 0.06 -0.07 0.00 0.08 -0.01 0.00 17 1 -0.01 -0.01 0.00 -0.26 0.01 0.01 -0.28 0.05 0.07 28 29 30 A A A Frequencies -- 1394.9831 1465.6518 1510.0454 Red. masses -- 4.1341 1.6002 1.2654 Frc consts -- 4.7399 2.0253 1.7001 IR Inten -- 6.0634 7.2488 0.5816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 0.00 0.01 -0.04 0.00 -0.04 -0.04 0.00 2 6 0.10 0.12 0.00 -0.04 -0.02 0.00 0.04 0.07 0.00 3 1 0.17 -0.42 0.00 0.11 0.23 0.00 -0.01 -0.04 0.00 4 1 -0.15 0.06 0.00 -0.04 0.20 0.00 -0.07 0.02 0.00 5 1 0.08 0.14 0.00 0.18 0.06 0.00 -0.14 0.02 0.00 6 6 0.06 0.05 0.00 -0.04 -0.10 0.00 -0.01 -0.06 0.00 7 1 -0.06 -0.15 0.00 0.23 0.42 0.00 0.21 0.37 0.00 8 1 -0.10 0.06 -0.09 0.05 0.36 0.18 -0.01 0.35 0.11 9 1 -0.10 0.06 0.09 0.05 0.35 -0.18 -0.01 0.35 -0.11 10 6 0.19 -0.16 0.00 -0.09 -0.11 0.00 0.03 0.03 0.00 11 7 -0.15 -0.09 0.00 0.07 0.06 0.00 -0.01 -0.05 0.00 12 7 -0.05 0.30 0.00 0.03 0.06 0.00 0.02 -0.01 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.13 0.00 -0.03 -0.06 0.00 0.03 0.07 0.00 15 1 -0.32 0.18 -0.21 0.15 0.18 -0.14 -0.20 -0.30 0.23 16 1 0.18 0.13 0.00 0.18 0.28 0.00 -0.20 -0.29 0.00 17 1 -0.32 0.18 0.21 0.15 0.18 0.14 -0.20 -0.30 -0.23 31 32 33 A A A Frequencies -- 1552.0630 1554.2789 1563.4052 Red. masses -- 1.4211 1.0417 1.6611 Frc consts -- 2.0169 1.4827 2.3921 IR Inten -- 29.2444 17.9349 34.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 2 6 -0.02 -0.06 0.00 0.00 0.00 0.00 0.10 0.08 0.00 3 1 -0.07 -0.15 0.00 0.00 0.00 0.01 -0.15 -0.25 0.00 4 1 0.09 -0.20 0.00 0.00 0.00 0.00 -0.07 -0.03 0.00 5 1 0.03 -0.06 0.00 0.00 0.00 0.00 -0.26 -0.04 0.00 6 6 0.04 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 7 1 0.26 0.41 0.00 0.00 0.00 0.71 0.01 0.04 0.00 8 1 -0.38 0.15 -0.20 0.31 -0.38 0.06 0.11 0.13 0.11 9 1 -0.38 0.15 0.20 -0.31 0.38 0.06 0.11 0.13 -0.11 10 6 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 11 7 -0.03 -0.08 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 12 7 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.09 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 15 1 0.01 0.27 -0.20 -0.01 0.00 0.00 0.37 0.01 0.00 16 1 -0.04 -0.09 0.00 0.00 0.00 -0.02 0.33 0.56 0.00 17 1 0.01 0.27 0.20 0.01 0.00 0.00 0.37 0.01 0.00 34 35 36 A A A Frequencies -- 1570.3703 1573.6881 1592.8269 Red. masses -- 1.1153 1.0453 1.9557 Frc consts -- 1.6205 1.5252 2.9235 IR Inten -- 1.9390 22.4665 19.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.07 0.16 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.14 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.12 0.00 4 1 0.02 -0.05 0.00 0.00 0.00 0.00 0.18 -0.24 0.00 5 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.26 -0.05 0.00 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.20 0.00 0.00 0.00 0.02 -0.06 -0.13 0.00 8 1 0.35 0.17 0.28 0.01 -0.01 0.00 0.22 0.21 0.20 9 1 0.35 0.17 -0.28 -0.01 0.01 0.00 0.22 0.21 -0.20 10 6 0.03 0.04 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 11 7 -0.05 -0.03 0.00 0.00 0.00 0.00 -0.09 -0.06 0.00 12 7 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.10 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 15 1 -0.08 0.32 -0.22 0.44 -0.09 0.06 0.02 -0.33 0.21 16 1 -0.20 -0.34 0.00 0.00 0.00 0.76 0.22 0.33 0.00 17 1 -0.08 0.32 0.22 -0.44 0.09 0.06 0.02 -0.33 -0.21 37 38 39 A A A Frequencies -- 2690.7751 2976.9721 3080.3847 Red. masses -- 1.1416 1.0570 1.0309 Frc consts -- 4.8699 5.5194 5.7635 IR Inten -- 1123.3811 239.2862 13.5822 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.84 -0.52 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.42 -0.22 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.14 0.52 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.14 -0.52 10 6 -0.09 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.14 0.20 0.00 0.00 0.00 16 1 -0.07 0.04 0.00 0.78 -0.51 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.14 -0.20 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3117.4372 3151.4660 3157.3763 Red. masses -- 1.0776 1.1050 1.1057 Frc consts -- 6.1700 6.4663 6.4944 IR Inten -- 23.2581 7.2894 11.0232 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.38 -0.16 0.57 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.38 0.16 0.57 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 15 1 0.03 -0.36 -0.56 0.00 0.00 -0.01 -0.04 0.41 0.57 16 1 0.26 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 1 0.03 -0.36 0.56 0.00 0.00 -0.01 0.04 -0.40 0.57 43 44 45 A A A Frequencies -- 3174.5532 3315.1564 3337.2188 Red. masses -- 1.1037 1.0919 1.1091 Frc consts -- 6.5535 7.0703 7.2777 IR Inten -- 0.6236 6.0232 2.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.07 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.74 0.14 0.00 -0.64 -0.13 0.00 5 1 0.00 0.00 0.00 -0.21 0.62 0.00 -0.24 0.71 0.00 6 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.78 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.08 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.08 0.28 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 132.04543 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 800.885231770.402872548.14624 X 0.99832 0.05797 0.00000 Y -0.05797 0.99832 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10815 0.04892 0.03399 Rotational constants (GHZ): 2.25343 1.01940 0.70826 Zero-point vibrational energy 370933.8 (Joules/Mol) 88.65531 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.05 147.59 154.18 257.61 297.22 (Kelvin) 332.42 411.81 434.85 628.04 860.90 938.15 960.47 1032.88 1110.52 1292.49 1460.73 1500.82 1556.10 1576.32 1617.66 1627.09 1686.59 1707.36 1713.61 1879.09 1902.56 1953.90 2007.07 2108.75 2172.62 2233.07 2236.26 2249.39 2259.41 2264.19 2291.72 3871.43 4283.20 4431.99 4485.30 4534.26 4542.76 4567.47 4769.77 4801.51 Zero-point correction= 0.141281 (Hartree/Particle) Thermal correction to Energy= 0.150138 Thermal correction to Enthalpy= 0.151082 Thermal correction to Gibbs Free Energy= 0.106310 Sum of electronic and zero-point Energies= -761.638244 Sum of electronic and thermal Energies= -761.629387 Sum of electronic and thermal Enthalpies= -761.628443 Sum of electronic and thermal Free Energies= -761.673215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.213 30.389 94.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.670 Vibrational 92.436 24.427 24.016 Vibration 1 0.596 1.977 4.734 Vibration 2 0.605 1.947 3.405 Vibration 3 0.606 1.944 3.320 Vibration 4 0.629 1.868 2.338 Vibration 5 0.641 1.831 2.074 Vibration 6 0.653 1.794 1.871 Vibration 7 0.684 1.699 1.496 Vibration 8 0.694 1.669 1.405 Vibration 9 0.797 1.391 0.838 Vibration 10 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.126165D-48 -48.899062 -112.594252 Total V=0 0.121824D+17 16.085732 37.038766 Vib (Bot) 0.310899D-62 -62.507380 -143.928562 Vib (Bot) 1 0.396244D+01 0.597962 1.376859 Vib (Bot) 2 0.199958D+01 0.300939 0.692937 Vib (Bot) 3 0.191245D+01 0.281589 0.648384 Vib (Bot) 4 0.112214D+01 0.050049 0.115241 Vib (Bot) 5 0.962779D+00 -0.016474 -0.037932 Vib (Bot) 6 0.852076D+00 -0.069522 -0.160080 Vib (Bot) 7 0.669506D+00 -0.174245 -0.401215 Vib (Bot) 8 0.628445D+00 -0.201733 -0.464507 Vib (Bot) 9 0.397130D+00 -0.401067 -0.923491 Vib (Bot) 10 0.249973D+00 -0.602107 -1.386402 Vib (V=0) 0.300202D+03 2.477414 5.704456 Vib (V=0) 1 0.449386D+01 0.652619 1.502711 Vib (V=0) 2 0.256114D+01 0.408434 0.940454 Vib (V=0) 3 0.247673D+01 0.393878 0.906938 Vib (V=0) 4 0.172850D+01 0.237669 0.547253 Vib (V=0) 5 0.158487D+01 0.199994 0.460502 Vib (V=0) 6 0.148794D+01 0.172586 0.397395 Vib (V=0) 7 0.133561D+01 0.125679 0.289386 Vib (V=0) 8 0.130308D+01 0.114972 0.264733 Vib (V=0) 9 0.113852D+01 0.056342 0.129732 Vib (V=0) 10 0.105900D+01 0.024898 0.057330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596402D+08 7.775539 17.903840 Rotational 0.680423D+06 5.832779 13.430470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020393 0.000005978 -0.000000998 2 6 0.000003668 -0.000020353 -0.000003030 3 1 0.000026777 -0.000011316 -0.000010239 4 1 -0.000003904 -0.000001950 -0.000002649 5 1 -0.000001094 0.000002321 0.000001968 6 6 0.000008572 0.000001977 0.000001197 7 1 -0.000001259 -0.000000548 -0.000000345 8 1 -0.000002725 -0.000001908 0.000000561 9 1 -0.000001063 0.000000276 0.000000012 10 6 -0.000007718 0.000013383 0.000008403 11 7 -0.000030027 0.000002872 0.000000943 12 7 -0.000003882 0.000007200 0.000002688 13 17 -0.000003233 0.000001313 0.000001184 14 6 0.000003009 -0.000002542 0.000011149 15 1 -0.000000741 0.000001198 -0.000003016 16 1 -0.000007122 0.000002673 -0.000003390 17 1 0.000000350 -0.000000574 -0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030027 RMS 0.000008305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026621 RMS 0.000004773 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 --- 0.00065 0.00093 0.00434 0.00885 0.01008 Eigenvalues --- 0.01254 0.01438 0.01971 0.02151 0.04780 Eigenvalues --- 0.05258 0.06230 0.06525 0.06573 0.06880 Eigenvalues --- 0.07233 0.10153 0.10688 0.12723 0.13393 Eigenvalues --- 0.13487 0.14707 0.18633 0.18913 0.19729 Eigenvalues --- 0.21383 0.22253 0.23502 0.26680 0.29976 Eigenvalues --- 0.31739 0.32898 0.33884 0.34415 0.34534 Eigenvalues --- 0.34914 0.35203 0.35618 0.37520 0.38743 Eigenvalues --- 0.38917 0.42885 0.44398 0.51008 0.57343 Angle between quadratic step and forces= 75.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016651 RMS(Int)= 0.00000002 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 2.57681 -0.00001 0.00000 -0.00002 -0.00002 2.57679 R2 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R3 2.65172 0.00001 0.00000 0.00006 0.00006 2.65178 R4 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R5 2.64499 0.00001 0.00000 0.00004 0.00004 2.64504 R6 2.11254 -0.00003 0.00000 -0.00013 -0.00013 2.11242 R7 3.83623 0.00000 0.00000 0.00017 0.00017 3.83640 R8 2.06109 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R10 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R11 2.79471 0.00000 0.00000 -0.00002 -0.00002 2.79469 R12 2.55149 0.00000 0.00000 -0.00002 -0.00002 2.55147 R13 2.54725 -0.00001 0.00000 -0.00003 -0.00003 2.54722 R14 2.81608 0.00000 0.00000 0.00001 0.00001 2.81608 R15 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R16 2.08133 0.00001 0.00000 0.00003 0.00003 2.08135 R17 2.06342 0.00000 0.00000 -0.00001 -0.00001 2.06341 A1 2.28308 0.00000 0.00000 0.00004 0.00004 2.28312 A2 1.86116 0.00000 0.00000 0.00000 0.00000 1.86115 A3 2.13895 0.00000 0.00000 -0.00004 -0.00004 2.13891 A4 2.27997 0.00000 0.00000 0.00003 0.00003 2.28001 A5 1.86642 0.00000 0.00000 0.00000 0.00000 1.86643 A6 2.13679 0.00000 0.00000 -0.00004 -0.00004 2.13675 A7 2.69024 0.00001 0.00000 0.00007 0.00007 2.69031 A8 1.91361 0.00000 0.00000 -0.00002 -0.00002 1.91359 A9 1.91360 0.00000 0.00000 -0.00001 -0.00001 1.91359 A10 1.88462 0.00000 0.00000 0.00001 0.00001 1.88463 A11 1.92219 0.00000 0.00000 -0.00001 -0.00001 1.92218 A12 1.91471 0.00000 0.00000 0.00002 0.00002 1.91473 A13 1.91472 0.00000 0.00000 0.00001 0.00001 1.91473 A14 2.28333 -0.00001 0.00000 -0.00006 -0.00006 2.28327 A15 2.12711 0.00000 0.00000 0.00002 0.00002 2.12714 A16 1.87274 0.00001 0.00000 0.00004 0.00004 1.87278 A17 2.20331 0.00000 0.00000 -0.00003 -0.00003 2.20328 A18 1.91170 0.00000 0.00000 -0.00002 -0.00002 1.91168 A19 2.16817 0.00001 0.00000 0.00005 0.00005 2.16822 A20 1.91276 0.00000 0.00000 -0.00002 -0.00002 1.91274 A21 2.22204 0.00001 0.00000 0.00008 0.00008 2.22212 A22 2.14839 -0.00001 0.00000 -0.00006 -0.00006 2.14833 A23 1.90323 0.00000 0.00000 -0.00001 -0.00001 1.90322 A24 1.85852 0.00000 0.00000 0.00000 0.00000 1.85851 A25 1.90319 0.00000 0.00000 0.00002 0.00002 1.90322 A26 1.93349 0.00000 0.00000 -0.00005 -0.00005 1.93343 A27 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A28 1.93339 0.00000 0.00000 0.00005 0.00005 1.93343 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D8 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D13 3.14133 0.00000 0.00000 0.00026 0.00026 -3.14159 D14 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D15 3.14127 0.00000 0.00000 0.00033 0.00033 -3.14159 D16 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D17 -1.05718 0.00000 0.00000 0.00032 0.00032 -1.05686 D18 2.08422 0.00000 0.00000 0.00051 0.00051 2.08473 D19 1.05653 0.00000 0.00000 0.00033 0.00033 1.05686 D20 -2.08525 0.00000 0.00000 0.00052 0.00052 -2.08473 D21 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D22 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D23 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D24 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D25 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 D29 1.05472 0.00000 0.00000 -0.00008 -0.00008 1.05464 D30 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D31 -1.05456 0.00000 0.00000 -0.00009 -0.00009 -1.05464 D32 -2.08700 0.00000 0.00000 0.00005 0.00005 -2.08695 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 2.08691 0.00000 0.00000 0.00005 0.00005 2.08695 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-7.003266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3636 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4032 -DE/DX = 0.0 ! ! R4 R(2,5) 1.074 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,10) 1.1179 -DE/DX = 0.0 ! ! R7 R(3,13) 2.03 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(6,11) 1.4789 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3502 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3479 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4902 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0919 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1014 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,4) 130.8106 -DE/DX = 0.0 ! ! A2 A(2,1,11) 106.6364 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.553 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.6328 -DE/DX = 0.0 ! ! A5 A(1,2,12) 106.9381 -DE/DX = 0.0 ! ! A6 A(5,2,12) 122.429 -DE/DX = 0.0 ! ! A7 A(10,3,13) 154.1393 -DE/DX = 0.0 ! ! A8 A(7,6,8) 109.6417 -DE/DX = 0.0 ! ! A9 A(7,6,9) 109.6412 -DE/DX = 0.0 ! ! A10 A(7,6,11) 107.981 -DE/DX = 0.0 ! ! A11 A(8,6,9) 110.1334 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.7047 -DE/DX = 0.0 ! ! A13 A(9,6,11) 109.7055 -DE/DX = 0.0 ! ! A14 A(3,10,11) 130.8251 -DE/DX = 0.0 ! ! A15 A(3,10,12) 121.8747 -DE/DX = 0.0 ! ! A16 A(11,10,12) 107.3002 -DE/DX = 0.0 ! ! A17 A(1,11,6) 126.2404 -DE/DX = 0.0 ! ! A18 A(1,11,10) 109.5323 -DE/DX = 0.0 ! ! A19 A(6,11,10) 124.2272 -DE/DX = 0.0 ! ! A20 A(2,12,10) 109.593 -DE/DX = 0.0 ! ! A21 A(2,12,14) 127.3135 -DE/DX = 0.0 ! ! A22 A(10,12,14) 123.0936 -DE/DX = 0.0 ! ! A23 A(12,14,15) 109.047 -DE/DX = 0.0 ! ! A24 A(12,14,16) 106.4851 -DE/DX = 0.0 ! ! A25 A(12,14,17) 109.0449 -DE/DX = 0.0 ! ! A26 A(15,14,16) 110.7806 -DE/DX = 0.0 ! ! A27 A(15,14,17) 110.5935 -DE/DX = 0.0 ! ! A28 A(16,14,17) 110.775 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0057 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 180.0044 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -179.9989 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,11,6) -180.0092 -DE/DX = 0.0 ! ! D6 D(2,1,11,10) 0.0005 -DE/DX = 0.0 ! ! D7 D(4,1,11,6) -0.0133 -DE/DX = 0.0 ! ! D8 D(4,1,11,10) -180.0037 -DE/DX = 0.0 ! ! D9 D(1,2,12,10) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,12,14) -180.0068 -DE/DX = 0.0 ! ! D11 D(5,2,12,10) 179.9987 -DE/DX = 0.0 ! ! D12 D(5,2,12,14) -0.008 -DE/DX = 0.0 ! ! D13 D(13,3,10,11) -180.015 -DE/DX = 0.0 ! ! D14 D(13,3,10,12) -0.0035 -DE/DX = 0.0 ! ! D15 D(7,6,11,1) -180.0187 -DE/DX = 0.0 ! ! D16 D(7,6,11,10) -0.0296 -DE/DX = 0.0 ! ! D17 D(8,6,11,1) -60.5719 -DE/DX = 0.0 ! ! D18 D(8,6,11,10) 119.4171 -DE/DX = 0.0 ! ! D19 D(9,6,11,1) 60.5347 -DE/DX = 0.0 ! ! D20 D(9,6,11,10) -119.4763 -DE/DX = 0.0 ! ! D21 D(3,10,11,1) 180.0097 -DE/DX = 0.0 ! ! D22 D(3,10,11,6) 0.0191 -DE/DX = 0.0 ! ! D23 D(12,10,11,1) -0.0005 -DE/DX = 0.0 ! ! D24 D(12,10,11,6) 180.0089 -DE/DX = 0.0 ! ! D25 D(3,10,12,2) 179.9913 -DE/DX = 0.0 ! ! D26 D(3,10,12,14) -0.0024 -DE/DX = 0.0 ! ! D27 D(11,10,12,2) 0.0004 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 180.0067 -DE/DX = 0.0 ! ! D29 D(2,12,14,15) 60.4313 -DE/DX = 0.0 ! ! D30 D(2,12,14,16) 180.0087 -DE/DX = 0.0 ! ! D31 D(2,12,14,17) -60.4216 -DE/DX = 0.0 ! ! D32 D(10,12,14,15) -119.5762 -DE/DX = 0.0 ! ! D33 D(10,12,14,16) 0.0012 -DE/DX = 0.0 ! ! D34 D(10,12,14,17) 119.5709 -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 0.510199D+01 0.129680D+02 0.432565D+02 x 0.398967D+01 0.101407D+02 0.338258D+02 y -0.307846D+01 -0.782468D+01 -0.261003D+02 z -0.797422D+00 -0.202685D+01 -0.676083D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.679663D+02 0.100716D+02 0.112061D+02 aniso 0.528652D+02 0.783381D+01 0.871629D+01 xx 0.826561D+02 0.122484D+02 0.136281D+02 yx -0.588001D+01 -0.871328D+00 -0.969483D+00 yy 0.861772D+02 0.127701D+02 0.142087D+02 zx -0.847828D+01 -0.125635D+01 -0.139788D+01 zy 0.319032D+01 0.472757D+00 0.526013D+00 zz 0.350656D+02 0.519618D+01 0.578153D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01595254 0.12473060 3.71112485 6 1.36747453 -1.89861762 2.86295739 1 -0.33718877 0.65238449 -2.58270119 1 -0.39872801 0.74613537 5.59864913 1 2.34246849 -3.35795446 3.88237215 6 -2.39970598 3.73970331 1.54300822 1 -2.74537134 4.25803682 -0.42166920 1 -4.19697979 3.38341791 2.49301828 1 -1.38332158 5.26358612 2.49400485 6 -0.04216996 0.21074177 -0.53801108 7 -0.84702826 1.41608089 1.56186647 7 1.30875722 -1.81133506 0.22005602 17 0.08051997 0.02745869 -6.34456771 6 2.51421348 -3.61577292 -1.57470553 1 1.73283246 -5.49972091 -1.26197961 1 2.06044823 -2.93656825 -3.48904455 1 4.55382235 -3.61491709 -1.26212347 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.510199D+01 0.129680D+02 0.432565D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.510199D+01 0.129680D+02 0.432565D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.679663D+02 0.100716D+02 0.112061D+02 aniso 0.528652D+02 0.783381D+01 0.871629D+01 xx 0.476685D+02 0.706374D+01 0.785947D+01 yx -0.211908D+02 -0.314016D+01 -0.349390D+01 yy 0.652319D+02 0.966636D+01 0.107553D+02 zx -0.152394D+01 -0.225824D+00 -0.251263D+00 zy 0.228534D+01 0.338652D+00 0.376801D+00 zz 0.909984D+02 0.134846D+02 0.150036D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-05-S|Freq|RB3LYP|3-21G|C5H9Cl1N2|WOLFEKATE|15-May-2026 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq| |KATW_RINGC_OPTFREQ||0,1|C,1.5127355611,-1.2267312578,-0.2605140331|C, 1.9356400136,0.0695122454,-0.2771437025|H,-1.2936845622,0.5153114388,0 .2823848873|H,2.0562334818,-2.1442538784,-0.3898131697|H,2.9156959078, 0.4836475812,-0.4239609044|C,-0.7673358219,-2.3667254428,0.0734421357| 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ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 15:40:19 2026.