Entering Link 1 = C:\G16W\l1.exe PID= 6312. 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_RINGB_OPTFREQ2.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_RINGB_OPTFREQ1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.72198 -2.20101 0.00001 C 3.14598 -0.83022 0.00001 H -0.05982 -0.5898 -0.00022 H 3.36635 -3.07372 0.00003 H 4.17054 -0.47372 -0.00002 H 1.88 1.04501 -0.00024 N 1.98892 -0.03876 -0.0001 N 1.32023 -2.20101 0.00001 C 0.8805 -0.8805 0. C 0.37342 -3.32549 0.00014 H -0.2407 -3.27455 0.87488 H -0.2436 -3.27232 -0.87242 H 0.91537 -4.24808 -0.00194 Cl 3.49772 -6.05233 0.33257 Add virtual bond connecting atoms Cl14 and H4 Dist= 5.67D+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(1,8) 1.4018 estimate D2E/DX2 ! ! R4 R(2,5) 1.0848 estimate D2E/DX2 ! ! R5 R(2,7) 1.4018 estimate D2E/DX2 ! ! R6 R(3,9) 0.9842 estimate D2E/DX2 ! ! R7 R(4,14) 3.0 estimate D2E/DX2 ! ! R8 R(6,7) 1.0892 estimate D2E/DX2 ! ! R9 R(7,9) 1.3918 estimate D2E/DX2 ! ! R10 R(8,9) 1.3918 estimate D2E/DX2 ! ! R11 R(8,10) 1.47 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 126.372 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.1873 estimate D2E/DX2 ! ! A3 A(4,1,8) 126.4408 estimate D2E/DX2 ! ! A4 A(1,2,5) 126.3724 estimate D2E/DX2 ! ! A5 A(1,2,7) 107.1858 estimate D2E/DX2 ! ! A6 A(5,2,7) 126.4419 estimate D2E/DX2 ! ! A7 A(1,4,14) 145.5633 estimate D2E/DX2 ! ! A8 A(2,7,6) 130.1121 estimate D2E/DX2 ! ! A9 A(2,7,9) 108.4137 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.4742 estimate D2E/DX2 ! ! A11 A(1,8,9) 108.4177 estimate D2E/DX2 ! ! A12 A(1,8,10) 130.0976 estimate D2E/DX2 ! ! A13 A(9,8,10) 121.4847 estimate D2E/DX2 ! ! A14 A(3,9,7) 125.6078 estimate D2E/DX2 ! ! A15 A(3,9,8) 125.5966 estimate D2E/DX2 ! ! A16 A(7,9,8) 108.7956 estimate D2E/DX2 ! ! A17 A(8,10,11) 109.4712 estimate D2E/DX2 ! ! A18 A(8,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(8,10,13) 109.4712 estimate D2E/DX2 ! ! A20 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A21 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0033 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 179.9972 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -179.9984 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.0044 estimate D2E/DX2 ! ! D5 D(2,1,4,14) 168.697 estimate D2E/DX2 ! ! D6 D(8,1,4,14) -11.3011 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 0.0004 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -179.9933 estimate D2E/DX2 ! ! D9 D(4,1,8,9) 179.9987 estimate D2E/DX2 ! ! D10 D(4,1,8,10) 0.0051 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.9922 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 0.0069 estimate D2E/DX2 ! ! D13 D(5,2,7,6) 0.0017 estimate D2E/DX2 ! ! D14 D(5,2,7,9) -179.9992 estimate D2E/DX2 ! ! D15 D(2,7,9,3) -179.9874 estimate D2E/DX2 ! ! D16 D(2,7,9,8) -0.0067 estimate D2E/DX2 ! ! D17 D(6,7,9,3) 0.0117 estimate D2E/DX2 ! ! D18 D(6,7,9,8) 179.9924 estimate D2E/DX2 ! ! D19 D(1,8,9,3) 179.9846 estimate D2E/DX2 ! ! D20 D(1,8,9,7) 0.0039 estimate D2E/DX2 ! ! D21 D(10,8,9,3) -0.0211 estimate D2E/DX2 ! ! D22 D(10,8,9,7) 179.9982 estimate D2E/DX2 ! ! D23 D(1,8,10,11) 119.8755 estimate D2E/DX2 ! ! D24 D(1,8,10,12) -120.1244 estimate D2E/DX2 ! ! D25 D(1,8,10,13) -0.1244 estimate D2E/DX2 ! ! D26 D(9,8,10,11) -60.1174 estimate D2E/DX2 ! ! D27 D(9,8,10,12) 59.8826 estimate D2E/DX2 ! ! D28 D(9,8,10,13) 179.8826 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= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721980 -2.201011 0.000009 2 6 0 3.145978 -0.830215 0.000009 3 1 0 -0.059825 -0.589802 -0.000217 4 1 0 3.366353 -3.073717 0.000034 5 1 0 4.170541 -0.473723 -0.000016 6 1 0 1.879999 1.045010 -0.000242 7 7 0 1.988921 -0.038762 -0.000095 8 7 0 1.320230 -2.201011 0.000009 9 6 0 0.880503 -0.880503 0.000000 10 6 0 0.373415 -3.325485 0.000141 11 1 0 -0.240700 -3.274555 0.874880 12 1 0 -0.243603 -3.272316 -0.872419 13 1 0 0.915371 -4.248079 -0.001941 14 17 0 3.497723 -6.052334 0.332571 --------------------------------------------------------------------- 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 H 3.353444 2.262559 2.536834 4.378717 2.748296 7 N 2.283133 1.401848 2.121557 3.332907 2.224558 8 N 1.401750 2.283076 2.121449 2.224463 3.332836 9 C 2.266005 2.266033 0.984238 3.315062 3.315090 10 C 2.603881 3.730077 2.769776 3.003509 4.748759 11 H 3.270378 4.267293 2.829560 3.717059 5.298033 12 H 3.271622 4.267815 2.826728 3.719194 5.298856 13 H 2.730261 4.081348 3.786027 2.717801 4.984164 14 Cl 3.942723 5.244507 6.527339 3.000000 5.628872 6 7 8 9 10 6 H 0.000000 7 N 1.089232 0.000000 8 N 3.293933 2.263287 0.000000 9 C 2.169468 1.391804 1.391798 0.000000 10 C 4.622880 3.662295 1.470000 2.497013 0.000000 11 H 4.890996 4.025810 2.086720 2.784600 1.070000 12 H 4.889753 4.025045 2.086720 2.783073 1.070000 13 H 5.380269 4.344060 2.086720 3.367757 1.070000 14 Cl 7.286981 6.208881 4.436752 5.805884 4.160231 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 4.688920 4.814356 3.167930 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452260 -0.703702 0.082184 2 6 0 -1.635160 -1.514354 0.032742 3 1 0 -2.807754 1.475582 -0.109643 4 1 0 0.569842 -1.060645 0.150970 5 1 0 -1.673776 -2.598201 0.057243 6 1 0 -3.796511 -0.860630 -0.110021 7 7 0 -2.730603 -0.643813 -0.052943 8 7 0 -0.864696 0.634776 0.024946 9 6 0 -2.253759 0.663749 -0.057307 10 6 0 -0.070591 1.871725 0.040912 11 1 0 -0.248617 2.421504 -0.859615 12 1 0 -0.353978 2.466639 0.883924 13 1 0 0.968843 1.627396 0.110049 14 17 0 3.469392 -0.312523 -0.030477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1113436 0.7668958 0.6493695 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 316.0644456637 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 7.21D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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=6423727. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.617062758 A.U. after 33 cycles NFock= 33 Conv=0.43D-08 -V/T= 2.0058 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.59014 -14.43448 -14.42529 -10.29703 -10.25755 Alpha occ. eigenvalues -- -10.24570 -10.20650 -9.15359 -6.92157 -6.92053 Alpha occ. eigenvalues -- -6.92035 -1.12096 -1.00818 -0.85016 -0.80274 Alpha occ. eigenvalues -- -0.71591 -0.68437 -0.65934 -0.57062 -0.56839 Alpha occ. eigenvalues -- -0.54804 -0.54737 -0.52782 -0.49116 -0.48268 Alpha occ. eigenvalues -- -0.45247 -0.38344 -0.31873 -0.12435 -0.11941 Alpha occ. eigenvalues -- -0.11716 Alpha virt. eigenvalues -- -0.09671 -0.04070 -0.01568 0.06715 0.08926 Alpha virt. eigenvalues -- 0.09308 0.11186 0.12261 0.14114 0.15073 Alpha virt. eigenvalues -- 0.17304 0.20577 0.27028 0.27738 0.35607 Alpha virt. eigenvalues -- 0.55244 0.57511 0.59594 0.61405 0.61878 Alpha virt. eigenvalues -- 0.66140 0.66699 0.68722 0.70704 0.75283 Alpha virt. eigenvalues -- 0.75729 0.76277 0.77162 0.77725 0.82414 Alpha virt. eigenvalues -- 0.89136 0.92816 0.97391 0.98126 1.01238 Alpha virt. eigenvalues -- 1.02674 1.07784 1.10229 1.14818 1.19700 Alpha virt. eigenvalues -- 1.26418 1.29086 1.43451 1.58731 1.62134 Alpha virt. eigenvalues -- 1.66831 1.70461 1.85358 2.57774 2.63309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054669 0.519295 0.002306 0.282161 -0.022973 0.002342 2 C 0.519295 5.020011 0.002217 -0.014295 0.374627 -0.012336 3 H 0.002306 0.002217 0.378270 -0.000016 -0.000034 -0.000564 4 H 0.282161 -0.014295 -0.000016 0.368506 -0.000765 -0.000004 5 H -0.022973 0.374627 -0.000034 -0.000765 0.394831 -0.000635 6 H 0.002342 -0.012336 -0.000564 -0.000004 -0.000635 0.338400 7 N -0.044991 0.253323 -0.029141 0.001576 -0.026615 0.316601 8 N 0.284214 -0.053532 -0.028213 -0.022082 0.002119 0.001715 9 C -0.134912 -0.129752 0.379906 0.001075 0.002242 -0.023793 10 C -0.022570 0.002588 0.001398 -0.001004 -0.000027 -0.000022 11 H 0.000893 -0.000100 0.000381 0.000055 0.000001 0.000000 12 H 0.000934 -0.000098 0.000382 0.000043 0.000001 0.000000 13 H -0.000962 0.000270 0.000028 0.002241 0.000001 0.000001 14 Cl -0.008156 0.000111 0.000000 0.034943 0.000001 0.000000 7 8 9 10 11 12 1 C -0.044991 0.284214 -0.134912 -0.022570 0.000893 0.000934 2 C 0.253323 -0.053532 -0.129752 0.002588 -0.000100 -0.000098 3 H -0.029141 -0.028213 0.379906 0.001398 0.000381 0.000382 4 H 0.001576 -0.022082 0.001075 -0.001004 0.000055 0.000043 5 H -0.026615 0.002119 0.002242 -0.000027 0.000001 0.000001 6 H 0.316601 0.001715 -0.023793 -0.000022 0.000000 0.000000 7 N 6.926194 -0.067501 0.344498 0.001501 0.000040 0.000043 8 N -0.067501 7.050156 0.362547 0.190714 -0.032302 -0.032512 9 C 0.344498 0.362547 4.879018 -0.049751 -0.002692 -0.002812 10 C 0.001501 0.190714 -0.049751 5.290858 0.362633 0.359208 11 H 0.000040 -0.032302 -0.002692 0.362633 0.466122 -0.031681 12 H 0.000043 -0.032512 -0.002812 0.359208 -0.031681 0.473692 13 H -0.000050 -0.019707 0.001559 0.306440 -0.015815 -0.015109 14 Cl 0.000000 -0.000277 -0.000007 -0.005513 0.000069 0.000070 13 14 1 C -0.000962 -0.008156 2 C 0.000270 0.000111 3 H 0.000028 0.000000 4 H 0.002241 0.034943 5 H 0.000001 0.000001 6 H 0.000001 0.000000 7 N -0.000050 0.000000 8 N -0.019707 -0.000277 9 C 0.001559 -0.000007 10 C 0.306440 -0.005513 11 H -0.015815 0.000069 12 H -0.015109 0.000070 13 H 0.383185 0.023534 14 Cl 0.023534 17.837037 Mulliken charges: 1 1 C 0.087750 2 C 0.037670 3 H 0.293078 4 H 0.347567 5 H 0.277225 6 H 0.378296 7 N -0.675478 8 N -0.635338 9 C 0.372874 10 C -0.436453 11 H 0.252397 12 H 0.247841 13 H 0.334383 14 Cl -0.881812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435317 2 C 0.314895 7 N -0.297182 8 N -0.635338 9 C 0.665952 10 C 0.398168 14 Cl -0.881812 Electronic spatial extent (au): = 1590.5573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -20.7478 Y= 1.8622 Z= 0.0954 Tot= 20.8314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6929 YY= -37.1896 ZZ= -52.1927 XY= 7.2833 XZ= 1.4142 YZ= -0.2241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0012 YY= 17.5022 ZZ= 2.4990 XY= 7.2833 XZ= 1.4142 YZ= -0.2241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.8081 YYY= 2.7828 ZZZ= -0.2251 XYY= -23.5035 XXY= 6.0477 XXZ= -1.7146 XZZ= -3.1452 YZZ= 4.1392 YYZ= 0.3721 XYZ= -0.1379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1952.9536 YYYY= -312.2517 ZZZZ= -58.6183 XXXY= 104.3298 XXXZ= 18.8427 YYYX= 23.9011 YYYZ= -0.9868 ZZZX= 0.9517 ZZZY= 0.1940 XXYY= -311.7480 XXZZ= -304.4950 YYZZ= -72.5916 XXYZ= 0.5333 YYXZ= 1.0569 ZZXY= -0.7823 N-N= 3.160644456637D+02 E-N=-2.334707683250D+03 KE= 7.184597260918D+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 0.010689810 0.045907477 -0.000704176 2 6 -0.013731724 -0.039896010 -0.000042792 3 1 -0.082962656 0.025117227 0.000079792 4 1 -0.008109977 -0.010994829 0.001797507 5 1 -0.009070345 0.002066039 0.000044565 6 1 0.011451301 -0.049371280 0.000048165 7 7 -0.025445628 0.007676266 0.000034325 8 7 0.011184019 0.053572327 -0.000097109 9 6 0.109135277 -0.033043459 0.000109054 10 6 0.004065482 -0.003776323 -0.000493249 11 1 -0.007335293 0.000864947 0.014121138 12 1 -0.007707824 0.001379658 -0.014128075 13 1 0.015018139 -0.015579892 0.001381891 14 17 -0.007180581 0.016077851 -0.002151035 ------------------------------------------------------------------- Cartesian Forces: Max 0.109135277 RMS 0.027772869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086680009 RMS 0.018729856 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00766 0.01278 0.01354 0.01380 Eigenvalues --- 0.01647 0.01667 0.01725 0.01754 0.01800 Eigenvalues --- 0.07537 0.07537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.23193 0.25000 0.25000 0.34902 0.35418 Eigenvalues --- 0.35419 0.35740 0.37230 0.37230 0.37230 Eigenvalues --- 0.37658 0.40582 0.44231 0.45698 0.46623 Eigenvalues --- 0.50570 RFO step: Lambda=-5.72474953D-02 EMin= 3.03364434D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.14996100 RMS(Int)= 0.00854588 Iteration 2 RMS(Cart)= 0.00847977 RMS(Int)= 0.00007029 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00007021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 -0.05564 0.00000 -0.08206 -0.08204 2.62947 R2 2.05001 -0.01317 0.00000 -0.02166 -0.02166 2.02835 R3 2.64892 -0.02329 0.00000 -0.03154 -0.03147 2.61745 R4 2.05000 -0.00789 0.00000 -0.01297 -0.01297 2.03703 R5 2.64911 -0.01165 0.00000 -0.01491 -0.01497 2.63414 R6 1.85994 0.08668 0.00000 0.10418 0.10418 1.96412 R7 5.66918 -0.01652 0.00000 -0.15730 -0.15730 5.51188 R8 2.05835 -0.05027 0.00000 -0.08372 -0.08372 1.97463 R9 2.63013 -0.03079 0.00000 -0.03896 -0.03902 2.59111 R10 2.63012 -0.03575 0.00000 -0.04604 -0.04602 2.58410 R11 2.77790 0.01049 0.00000 0.01711 0.01711 2.79501 R12 2.02201 0.01580 0.00000 0.02488 0.02488 2.04689 R13 2.02201 0.01603 0.00000 0.02526 0.02526 2.04726 R14 2.02201 0.02104 0.00000 0.03314 0.03314 2.05514 A1 2.20561 0.02593 0.00000 0.08257 0.08252 2.28813 A2 1.87077 0.00360 0.00000 0.00758 0.00766 1.87843 A3 2.20681 -0.02952 0.00000 -0.09014 -0.09018 2.11662 A4 2.20561 0.00869 0.00000 0.02415 0.02416 2.22978 A5 1.87074 -0.00726 0.00000 -0.01680 -0.01684 1.85391 A6 2.20683 -0.00142 0.00000 -0.00734 -0.00733 2.19950 A7 2.54056 -0.03587 0.00000 -0.07898 -0.07898 2.46157 A8 2.27088 -0.01110 0.00000 -0.03269 -0.03264 2.23825 A9 1.89218 0.00890 0.00000 0.02399 0.02388 1.91606 A10 2.12012 0.00219 0.00000 0.00870 0.00875 2.12888 A11 1.89225 0.00857 0.00000 0.01790 0.01799 1.91023 A12 2.27063 -0.02844 0.00000 -0.06213 -0.06218 2.20845 A13 2.12031 0.01986 0.00000 0.04423 0.04418 2.16449 A14 2.19227 0.00738 0.00000 0.01780 0.01782 2.21009 A15 2.19207 0.00643 0.00000 0.01486 0.01488 2.20695 A16 1.89884 -0.01381 0.00000 -0.03267 -0.03270 1.86614 A17 1.91063 -0.00027 0.00000 -0.00042 -0.00048 1.91015 A18 1.91063 -0.00014 0.00000 0.00102 0.00098 1.91162 A19 1.91063 -0.00753 0.00000 -0.02533 -0.02541 1.88522 A20 1.91063 0.00256 0.00000 0.01171 0.01168 1.92232 A21 1.91063 0.00206 0.00000 0.00350 0.00339 1.91402 A22 1.91063 0.00332 0.00000 0.00953 0.00947 1.92011 D1 0.00006 0.00014 0.00000 0.00135 0.00152 0.00158 D2 3.14154 0.00002 0.00000 0.00028 0.00050 -3.14114 D3 -3.14156 -0.00022 0.00000 -0.00208 -0.00209 3.13954 D4 -0.00008 -0.00034 0.00000 -0.00314 -0.00310 -0.00318 D5 2.94432 0.00198 0.00000 0.02260 0.02262 2.96694 D6 -0.19724 0.00241 0.00000 0.02667 0.02664 -0.17060 D7 0.00001 0.00038 0.00000 0.00343 0.00345 0.00346 D8 -3.14148 0.00073 0.00000 0.00683 0.00671 -3.13476 D9 3.14157 0.00002 0.00000 0.00001 0.00028 -3.14134 D10 0.00009 0.00037 0.00000 0.00340 0.00354 0.00363 D11 -3.14146 0.00004 0.00000 0.00040 0.00038 -3.14107 D12 0.00012 0.00018 0.00000 0.00168 0.00171 0.00183 D13 0.00003 -0.00007 0.00000 -0.00067 -0.00061 -0.00058 D14 -3.14158 0.00006 0.00000 0.00062 0.00072 -3.14086 D15 -3.14137 -0.00026 0.00000 -0.00239 -0.00243 3.13938 D16 -0.00012 0.00006 0.00000 0.00043 0.00038 0.00026 D17 0.00020 -0.00014 0.00000 -0.00123 -0.00120 -0.00100 D18 3.14146 0.00018 0.00000 0.00159 0.00161 -3.14012 D19 3.14132 0.00004 0.00000 0.00038 0.00043 -3.14143 D20 0.00007 -0.00027 0.00000 -0.00244 -0.00236 -0.00230 D21 -0.00037 -0.00028 0.00000 -0.00267 -0.00273 -0.00310 D22 3.14156 -0.00059 0.00000 -0.00549 -0.00553 3.13603 D23 2.09222 -0.00160 0.00000 -0.00743 -0.00736 2.08486 D24 -2.09657 0.00128 0.00000 0.00727 0.00729 -2.08928 D25 -0.00217 0.00065 0.00000 0.00405 0.00406 0.00189 D26 -1.04925 -0.00121 0.00000 -0.00365 -0.00365 -1.05290 D27 1.04515 0.00167 0.00000 0.01105 0.01100 1.05615 D28 3.13954 0.00104 0.00000 0.00783 0.00777 -3.13587 Item Value Threshold Converged? Maximum Force 0.086680 0.000450 NO RMS Force 0.018730 0.000300 NO Maximum Displacement 0.940086 0.001800 NO RMS Displacement 0.149964 0.001200 NO Predicted change in Energy=-2.825425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743583 -2.141701 -0.005876 2 6 0 3.141923 -0.808480 -0.003830 3 1 0 -0.117888 -0.597672 0.005218 4 1 0 3.316578 -3.049317 -0.007911 5 1 0 4.147448 -0.420038 -0.005254 6 1 0 1.872892 0.988078 0.000654 7 7 0 1.970976 -0.052236 -0.001002 8 7 0 1.358706 -2.165671 -0.000068 9 6 0 0.881162 -0.884321 0.001089 10 6 0 0.498928 -3.369131 0.008324 11 1 0 -0.115662 -3.366967 0.900246 12 1 0 -0.126949 -3.373211 -0.875951 13 1 0 1.144939 -4.244000 0.011134 14 17 0 3.000251 -5.931837 0.305950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391458 0.000000 3 H 3.251487 3.266633 0.000000 4 H 1.073356 2.247636 4.219751 0.000000 5 H 2.221477 1.077947 4.269047 2.757437 0.000000 6 H 3.248640 2.199564 2.545158 4.287757 2.675150 7 N 2.227737 1.393926 2.158910 3.285299 2.207335 8 N 1.385097 2.240947 2.153830 2.148058 3.290037 9 C 2.247146 2.262038 1.039368 3.258610 3.299125 10 C 2.558372 3.680015 2.839271 2.835789 4.691379 11 H 3.240002 4.239701 2.910339 3.564537 5.261029 12 H 3.242469 4.245464 2.912071 3.565990 5.267810 13 H 2.641139 3.973784 3.858818 2.478638 4.861894 14 Cl 3.811593 5.134668 6.185996 2.916761 5.638514 6 7 8 9 10 6 H 0.000000 7 N 1.044929 0.000000 8 N 3.195391 2.200337 0.000000 9 C 2.118822 1.371155 1.367446 0.000000 10 C 4.568710 3.628885 1.479056 2.514048 0.000000 11 H 4.871347 4.019172 2.104147 2.822352 1.083166 12 H 4.877360 4.024388 2.105349 2.824900 1.083365 13 H 5.282486 4.272396 2.089323 3.370033 1.087536 14 Cl 7.017789 5.976900 4.119747 5.482781 3.593419 11 12 13 14 11 H 0.000000 12 H 1.776244 0.000000 13 H 1.774492 1.778453 0.000000 14 Cl 4.079296 4.209850 2.525448 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526079 -0.787326 0.080409 2 6 0 -1.760345 -1.427445 0.025732 3 1 0 -2.570066 1.734515 -0.105614 4 1 0 0.470391 -1.180616 0.147233 5 1 0 -1.955431 -2.487462 0.042332 6 1 0 -3.757714 -0.516548 -0.111620 7 7 0 -2.718929 -0.418659 -0.054868 8 7 0 -0.758576 0.577124 0.028294 9 6 0 -2.104122 0.806932 -0.052964 10 6 0 0.263539 1.645956 0.050269 11 1 0 0.196929 2.227341 -0.861215 12 1 0 0.102844 2.283030 0.911660 13 1 0 1.241661 1.174724 0.113132 14 17 0 3.257409 -0.339585 -0.033563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6930811 0.8355506 0.7130478 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 324.6987381378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 6.09D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 -0.004906 -0.000352 0.027902 Ang= -3.25 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=6423727. 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) = -722.647653824 A.U. after 20 cycles NFock= 20 Conv=0.35D-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 0.007069016 0.017996197 -0.000177520 2 6 -0.004977076 -0.021292890 -0.000415458 3 1 -0.026865443 0.007635817 0.000137554 4 1 0.001628501 -0.012051116 0.001708109 5 1 -0.004880633 0.003289613 -0.000025272 6 1 0.007715753 -0.022602428 0.000019498 7 7 -0.018252901 0.013388616 0.000188426 8 7 -0.008339825 0.028306882 -0.000409240 9 6 0.048837001 -0.016309368 0.000150340 10 6 -0.002266725 -0.003996355 -0.000963675 11 1 -0.002158496 0.000450437 0.005634132 12 1 -0.002482387 0.001031633 -0.005650667 13 1 0.009861467 -0.011974388 0.002149916 14 17 -0.004888251 0.016127350 -0.002346143 ------------------------------------------------------------------- Cartesian Forces: Max 0.048837001 RMS 0.012960742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035635228 RMS 0.009375142 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.06D-02 DEPred=-2.83D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0830D-01 Trust test= 1.08D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00765 0.01283 0.01347 0.01357 Eigenvalues --- 0.01646 0.01667 0.01727 0.01753 0.01800 Eigenvalues --- 0.07554 0.07712 0.13505 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16149 0.21031 Eigenvalues --- 0.22381 0.23659 0.25350 0.34683 0.35399 Eigenvalues --- 0.35420 0.35756 0.36854 0.37230 0.37306 Eigenvalues --- 0.38782 0.40324 0.43797 0.46311 0.46741 Eigenvalues --- 0.59423 RFO step: Lambda=-7.36769008D-03 EMin= 3.02346097D-03 Quartic linear search produced a step of 0.65648. Iteration 1 RMS(Cart)= 0.21802037 RMS(Int)= 0.02367464 Iteration 2 RMS(Cart)= 0.02279661 RMS(Int)= 0.00022944 Iteration 3 RMS(Cart)= 0.00018784 RMS(Int)= 0.00021325 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62947 -0.02228 -0.05386 -0.00138 -0.05526 2.57422 R2 2.02835 -0.00519 -0.01422 0.00030 -0.01392 2.01443 R3 2.61745 -0.00540 -0.02066 0.01208 -0.00852 2.60893 R4 2.03703 -0.00337 -0.00852 -0.00101 -0.00952 2.02750 R5 2.63414 -0.00186 -0.00983 0.00995 0.00005 2.63419 R6 1.96412 0.02793 0.06839 -0.01361 0.05479 2.01891 R7 5.51188 -0.01566 -0.10326 -0.07820 -0.18146 5.33042 R8 1.97463 -0.02323 -0.05496 -0.01436 -0.06932 1.90531 R9 2.59111 -0.01294 -0.02562 -0.00534 -0.03098 2.56012 R10 2.58410 -0.01821 -0.03021 -0.01761 -0.04777 2.53632 R11 2.79501 0.01008 0.01123 0.02657 0.03781 2.83282 R12 2.04689 0.00586 0.01633 -0.00158 0.01475 2.06164 R13 2.04726 0.00604 0.01658 -0.00122 0.01536 2.06263 R14 2.05514 0.01550 0.02175 0.03112 0.05287 2.10802 A1 2.28813 0.01791 0.05417 0.04948 0.10360 2.39173 A2 1.87843 0.00162 0.00503 0.00184 0.00690 1.88533 A3 2.11662 -0.01953 -0.05920 -0.05127 -0.11051 2.00611 A4 2.22978 0.00608 0.01586 0.01899 0.03489 2.26466 A5 1.85391 -0.00233 -0.01105 0.00988 -0.00126 1.85265 A6 2.19950 -0.00375 -0.00481 -0.02888 -0.03365 2.16585 A7 2.46157 -0.03564 -0.05185 -0.12815 -0.18000 2.28158 A8 2.23825 -0.00568 -0.02143 -0.00848 -0.02986 2.20839 A9 1.91606 0.00038 0.01568 -0.02686 -0.01127 1.90478 A10 2.12888 0.00530 0.00575 0.03534 0.04113 2.17001 A11 1.91023 0.00112 0.01181 -0.01925 -0.00735 1.90288 A12 2.20845 -0.01564 -0.04082 -0.01982 -0.06070 2.14776 A13 2.16449 0.01452 0.02901 0.03905 0.06798 2.23247 A14 2.21009 0.00046 0.01170 -0.01880 -0.00713 2.20296 A15 2.20695 0.00032 0.00977 -0.01560 -0.00585 2.20110 A16 1.86614 -0.00079 -0.02147 0.03439 0.01294 1.87908 A17 1.91015 -0.00135 -0.00032 -0.01593 -0.01635 1.89380 A18 1.91162 -0.00136 0.00065 -0.01331 -0.01278 1.89884 A19 1.88522 -0.00087 -0.01668 0.03276 0.01605 1.90127 A20 1.92232 0.00188 0.00767 -0.00334 0.00414 1.92646 A21 1.91402 -0.00013 0.00222 -0.00950 -0.00730 1.90672 A22 1.92011 0.00175 0.00622 0.00978 0.01597 1.93608 D1 0.00158 0.00007 0.00100 -0.00849 -0.00783 -0.00626 D2 -3.14114 -0.00011 0.00033 -0.01400 -0.01440 3.12764 D3 3.13954 -0.00014 -0.00137 0.00472 0.00365 -3.14000 D4 -0.00318 -0.00031 -0.00204 -0.00078 -0.00292 -0.00610 D5 2.96694 0.00262 0.01485 0.09105 0.10593 3.07287 D6 -0.17060 0.00280 0.01749 0.07618 0.09365 -0.07696 D7 0.00346 0.00041 0.00227 0.00404 0.00652 0.00998 D8 -3.13476 0.00076 0.00441 0.01110 0.01524 -3.11952 D9 -3.14134 0.00032 0.00018 0.01593 0.01562 -3.12572 D10 0.00363 0.00067 0.00232 0.02299 0.02434 0.02797 D11 -3.14107 0.00005 0.00025 0.00067 0.00090 -3.14017 D12 0.00183 0.00013 0.00112 -0.00280 -0.00161 0.00022 D13 -0.00058 -0.00011 -0.00040 -0.00467 -0.00514 -0.00572 D14 -3.14086 -0.00003 0.00047 -0.00814 -0.00765 3.13467 D15 3.13938 -0.00023 -0.00159 0.00017 -0.00157 3.13781 D16 0.00026 0.00011 0.00025 0.00530 0.00564 0.00590 D17 -0.00100 -0.00015 -0.00079 -0.00301 -0.00395 -0.00495 D18 -3.14012 0.00020 0.00105 0.00212 0.00326 -3.13686 D19 -3.14143 0.00003 0.00029 -0.00062 -0.00023 3.14153 D20 -0.00230 -0.00031 -0.00155 -0.00575 -0.00744 -0.00973 D21 -0.00310 -0.00038 -0.00180 -0.00760 -0.00981 -0.01291 D22 3.13603 -0.00072 -0.00363 -0.01273 -0.01701 3.11901 D23 2.08486 -0.00037 -0.00483 0.03015 0.02522 2.11008 D24 -2.08928 0.00026 0.00479 0.00782 0.01265 -2.07663 D25 0.00189 0.00107 0.00266 0.03144 0.03408 0.03597 D26 -1.05290 0.00007 -0.00240 0.03832 0.03588 -1.01702 D27 1.05615 0.00069 0.00722 0.01598 0.02331 1.07946 D28 -3.13587 0.00151 0.00510 0.03960 0.04473 -3.09114 Item Value Threshold Converged? Maximum Force 0.035635 0.000450 NO RMS Force 0.009375 0.000300 NO Maximum Displacement 1.370938 0.001800 NO RMS Displacement 0.218608 0.001200 NO Predicted change in Energy=-1.660787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788524 -2.082993 0.005847 2 6 0 3.138915 -0.766623 0.000115 3 1 0 -0.132675 -0.657090 -0.014289 4 1 0 3.289919 -3.023702 0.003804 5 1 0 4.112477 -0.315744 -0.003658 6 1 0 1.848534 0.956013 -0.017837 7 7 0 1.944762 -0.047602 -0.010380 8 7 0 1.409977 -2.158037 0.006964 9 6 0 0.904083 -0.914988 -0.010620 10 6 0 0.661776 -3.456594 0.040578 11 1 0 0.028026 -3.468213 0.928524 12 1 0 0.052968 -3.535145 -0.861942 13 1 0 1.394822 -4.295264 0.100994 14 17 0 2.274782 -5.650522 0.164622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362217 0.000000 3 H 3.250694 3.273454 0.000000 4 H 1.065990 2.262127 4.161170 0.000000 5 H 2.208192 1.072907 4.258866 2.830140 0.000000 6 H 3.181148 2.152413 2.554859 4.232753 2.596729 7 N 2.203410 1.393952 2.165002 3.266010 2.184247 8 N 1.380588 2.219302 2.152456 2.069678 3.270728 9 C 2.217121 2.239777 1.068359 3.184195 3.263883 10 C 2.532003 3.657019 2.910564 2.663810 4.666286 11 H 3.223432 4.223525 2.969366 3.419451 5.243068 12 H 3.216375 4.234492 3.006024 3.389534 5.251743 13 H 2.616410 3.937428 3.947512 2.284231 4.820081 14 Cl 3.607825 4.962485 5.546371 2.820736 5.644936 6 7 8 9 10 6 H 0.000000 7 N 1.008246 0.000000 8 N 3.144877 2.177207 0.000000 9 C 2.095874 1.354759 1.342165 0.000000 10 C 4.569782 3.642783 1.499061 2.553643 0.000000 11 H 4.876846 4.031873 2.115568 2.858046 1.090974 12 H 4.909895 4.057955 2.119646 2.883464 1.091495 13 H 5.272181 4.284562 2.139349 3.417535 1.115515 14 Cl 6.622786 5.615359 3.601417 4.933033 2.725894 11 12 13 14 11 H 0.000000 12 H 1.791891 0.000000 13 H 1.799153 1.818131 0.000000 14 Cl 3.223963 3.234983 1.617128 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634685 -0.898205 0.033524 2 6 0 -1.945765 -1.266459 0.000434 3 1 0 -2.099214 2.003296 -0.025242 4 1 0 0.312043 -1.386656 0.071698 5 1 0 -2.383539 -2.245991 0.000435 6 1 0 -3.685081 0.000394 -0.051944 7 7 0 -2.680565 -0.082193 -0.025745 8 7 0 -0.577987 0.481146 0.019457 9 6 0 -1.827566 0.970177 -0.008966 10 6 0 0.710909 1.246608 0.019664 11 1 0 0.743046 1.870900 -0.874456 12 1 0 0.751885 1.866074 0.917406 13 1 0 1.560779 0.524478 -0.005312 14 17 0 2.928976 -0.337523 -0.015088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8689577 0.9526971 0.8241065 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.4897650586 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.28D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 -0.007469 -0.000797 0.042495 Ang= -4.95 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=6423727. 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) = -722.628089451 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0047 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 0.000086645 -0.007156087 -0.000088325 2 6 0.006685296 -0.001374877 -0.000783435 3 1 -0.003855075 0.000904998 0.000013146 4 1 0.013050718 -0.007369880 0.001200507 5 1 -0.000768044 0.002262083 0.000056250 6 1 0.001919473 0.005120025 -0.000020396 7 7 -0.003282512 -0.001412519 -0.000285991 8 7 -0.015627590 0.007650604 -0.000887931 9 6 0.001522595 -0.002093577 0.001418830 10 6 -0.029413230 0.035642244 -0.000990757 11 1 -0.001040608 0.001998607 0.001767693 12 1 0.000608265 0.000604778 -0.001729743 13 1 -0.012798073 0.014659238 -0.002400262 14 17 0.042912141 -0.049435640 0.002730414 ------------------------------------------------------------------- Cartesian Forces: Max 0.049435640 RMS 0.013386695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.307670720 RMS 0.055100189 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.96D-02 DEPred=-1.66D-02 R=-1.18D+00 Trust test=-1.18D+00 RLast= 3.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00766 0.01281 0.01356 0.01498 Eigenvalues --- 0.01645 0.01669 0.01731 0.01754 0.01800 Eigenvalues --- 0.07610 0.07734 0.14627 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.18405 0.21530 Eigenvalues --- 0.23421 0.25301 0.31578 0.35074 0.35402 Eigenvalues --- 0.35731 0.36586 0.37230 0.37260 0.38721 Eigenvalues --- 0.39504 0.42350 0.46208 0.46681 0.57428 Eigenvalues --- 1.83291 RFO step: Lambda=-7.27323457D-02 EMin= 3.12391635D-03 Quartic linear search produced a step of -0.55474. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.16326425 RMS(Int)= 0.01308576 Iteration 2 RMS(Cart)= 0.01328465 RMS(Int)= 0.00029542 Iteration 3 RMS(Cart)= 0.00008165 RMS(Int)= 0.00029200 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57422 0.01724 0.03065 -0.02336 0.00734 2.58156 R2 2.01443 0.07644 0.00772 0.01760 0.02532 2.03975 R3 2.60893 0.08035 0.00473 0.01861 0.02335 2.63228 R4 2.02750 0.00025 0.00528 -0.00523 0.00006 2.02756 R5 2.63419 -0.01336 -0.00003 -0.00457 -0.00459 2.62960 R6 2.01891 0.00396 -0.03039 0.02753 -0.00286 2.01604 R7 5.33042 0.03075 0.10066 -0.22652 -0.12586 5.20456 R8 1.90531 0.00491 0.03845 -0.03705 0.00140 1.90671 R9 2.56012 -0.02132 0.01719 -0.02222 -0.00508 2.55504 R10 2.53632 0.00284 0.02650 -0.02287 0.00360 2.53992 R11 2.83282 -0.02462 -0.02097 0.01233 -0.00864 2.82418 R12 2.06164 0.00202 -0.00818 0.00877 0.00059 2.06223 R13 2.06263 0.00105 -0.00852 0.00879 0.00026 2.06289 R14 2.10802 -0.01956 -0.02933 0.02211 -0.00722 2.10080 A1 2.39173 -0.15393 -0.05747 -0.02017 -0.07765 2.31407 A2 1.88533 -0.04558 -0.00383 -0.01411 -0.01788 1.86745 A3 2.00611 0.19950 0.06131 0.03418 0.09542 2.10153 A4 2.26466 -0.01421 -0.01935 0.01929 -0.00009 2.26457 A5 1.85265 0.03323 0.00070 0.01428 0.01504 1.86769 A6 2.16585 -0.01902 0.01867 -0.03362 -0.01498 2.15087 A7 2.28158 0.30767 0.09985 0.02471 0.12456 2.40614 A8 2.20839 -0.00197 0.01656 -0.02268 -0.00610 2.20229 A9 1.90478 -0.00064 0.00625 -0.00979 -0.00356 1.90122 A10 2.17001 0.00260 -0.02282 0.03247 0.00966 2.17967 A11 1.90288 -0.00198 0.00408 -0.00252 0.00154 1.90442 A12 2.14776 0.09225 0.03367 0.00090 0.03457 2.18232 A13 2.23247 -0.09027 -0.03771 0.00148 -0.03620 2.19627 A14 2.20296 -0.00742 0.00395 -0.00638 -0.00239 2.20057 A15 2.20110 -0.00755 0.00325 -0.00576 -0.00248 2.19862 A16 1.87908 0.01498 -0.00718 0.01206 0.00482 1.88390 A17 1.89380 -0.00229 0.00907 -0.01411 -0.00501 1.88878 A18 1.89884 -0.00186 0.00709 -0.00931 -0.00218 1.89666 A19 1.90127 0.00074 -0.00891 0.01050 0.00158 1.90285 A20 1.92646 0.00169 -0.00230 0.00345 0.00125 1.92770 A21 1.90672 0.00174 0.00405 -0.00524 -0.00122 1.90550 A22 1.93608 -0.00011 -0.00886 0.01420 0.00534 1.94142 D1 -0.00626 -0.00077 0.00434 -0.01213 -0.00706 -0.01331 D2 3.12764 -0.00001 0.00799 -0.02010 -0.01096 3.11668 D3 -3.14000 0.00083 -0.00202 0.00596 0.00362 -3.13638 D4 -0.00610 0.00159 0.00162 -0.00201 -0.00028 -0.00638 D5 3.07287 -0.00673 -0.05876 0.14564 0.08687 -3.12345 D6 -0.07696 -0.00930 -0.05195 0.12650 0.07455 -0.00240 D7 0.00998 -0.00186 -0.00362 0.00636 0.00254 0.01251 D8 -3.11952 -0.00163 -0.00845 0.01792 0.00958 -3.10994 D9 -3.12572 0.00087 -0.00867 0.02017 0.01245 -3.11326 D10 0.02797 0.00110 -0.01350 0.03173 0.01950 0.04746 D11 -3.14017 -0.00034 -0.00050 0.00054 -0.00001 -3.14018 D12 0.00022 -0.00076 0.00089 -0.00293 -0.00204 -0.00182 D13 -0.00572 0.00037 0.00285 -0.00658 -0.00353 -0.00925 D14 3.13467 -0.00005 0.00424 -0.01005 -0.00556 3.12911 D15 3.13781 0.00095 0.00087 -0.00152 -0.00052 3.13729 D16 0.00590 -0.00008 -0.00313 0.00699 0.00372 0.00962 D17 -0.00495 0.00054 0.00219 -0.00494 -0.00254 -0.00749 D18 -3.13686 -0.00050 -0.00181 0.00357 0.00171 -3.13516 D19 3.14153 0.00001 0.00013 0.00025 0.00030 -3.14136 D20 -0.00973 0.00105 0.00412 -0.00825 -0.00394 -0.01367 D21 -0.01291 0.00145 0.00544 -0.01204 -0.00618 -0.01910 D22 3.11901 0.00248 0.00944 -0.02054 -0.01042 3.10859 D23 2.11008 0.00100 -0.01399 0.03486 0.02100 2.13108 D24 -2.07663 0.00061 -0.00702 0.02529 0.01831 -2.05831 D25 0.03597 -0.00020 -0.01890 0.04329 0.02445 0.06042 D26 -1.01702 0.00026 -0.01990 0.04874 0.02881 -0.98821 D27 1.07946 -0.00013 -0.01293 0.03917 0.02612 1.10558 D28 -3.09114 -0.00094 -0.02482 0.05717 0.03226 -3.05887 Item Value Threshold Converged? Maximum Force 0.307671 0.000450 NO RMS Force 0.055100 0.000300 NO Maximum Displacement 1.037508 0.001800 NO RMS Displacement 0.162124 0.001200 NO Predicted change in Energy=-3.032475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759450 -2.130927 0.028154 2 6 0 3.130792 -0.816399 0.009218 3 1 0 -0.127396 -0.614013 -0.043701 4 1 0 3.325653 -3.049871 0.034247 5 1 0 4.111134 -0.380375 0.006505 6 1 0 1.901325 0.943640 -0.043754 7 7 0 1.961072 -0.063359 -0.022819 8 7 0 1.366881 -2.160872 0.015878 9 6 0 0.899904 -0.901221 -0.025713 10 6 0 0.534850 -3.401236 0.068051 11 1 0 -0.121321 -3.335605 0.937553 12 1 0 -0.053106 -3.466485 -0.849400 13 1 0 1.203841 -4.281885 0.181051 14 17 0 2.823807 -5.757896 0.037454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366103 0.000000 3 H 3.261911 3.264896 0.000000 4 H 1.079390 2.242096 4.226468 0.000000 5 H 2.211775 1.072937 4.245261 2.782797 0.000000 6 H 3.192883 2.147587 2.557731 4.240628 2.576586 7 N 2.216944 1.391524 2.159943 3.283990 2.173506 8 N 1.392944 2.217890 2.151554 2.151150 3.271266 9 C 2.230019 2.232773 1.066844 3.241073 3.253355 10 C 2.562054 3.663845 2.866997 2.813038 4.681795 11 H 3.252245 4.217161 2.893088 3.574806 5.245370 12 H 3.234855 4.230530 2.965007 3.517160 5.253336 13 H 2.658932 3.968912 3.908451 2.457946 4.868737 14 Cl 3.627553 4.951104 5.930913 2.754135 5.529548 6 7 8 9 10 6 H 0.000000 7 N 1.008987 0.000000 8 N 3.150742 2.180394 0.000000 9 C 2.099209 1.352071 1.344068 0.000000 10 C 4.556062 3.630949 1.494491 2.528267 0.000000 11 H 4.833838 3.995781 2.108134 2.810162 1.091284 12 H 4.890610 4.039977 2.114165 2.857843 1.091634 13 H 5.276659 4.290795 2.133673 3.400591 1.111693 14 Cl 6.765216 5.759835 3.880939 5.224241 3.285439 11 12 13 14 11 H 0.000000 12 H 1.793037 0.000000 13 H 1.795493 1.818411 0.000000 14 Cl 3.918094 3.783345 2.196251 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515915 -0.818786 -0.019577 2 6 0 -1.762808 -1.376902 -0.018504 3 1 0 -2.436181 1.816990 0.053432 4 1 0 0.475448 -1.245731 -0.018608 5 1 0 -2.052034 -2.410084 -0.027344 6 1 0 -3.683023 -0.416030 0.021889 7 7 0 -2.677842 -0.328999 0.012377 8 7 0 -0.688400 0.563266 0.002193 9 6 0 -2.002833 0.842356 0.032070 10 6 0 0.418653 1.566711 -0.029959 11 1 0 0.267812 2.213544 -0.895843 12 1 0 0.388155 2.150373 0.892035 13 1 0 1.388175 1.033393 -0.137010 14 17 0 3.081927 -0.356624 0.013252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9411098 0.9068121 0.7701057 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.1834550063 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.59D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.002167 -0.000748 0.012673 Ang= -1.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.001109 -0.000306 -0.030646 Ang= -3.51 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.657597467 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0053 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 0.003367371 -0.002342928 -0.000268980 2 6 0.006997501 -0.002575887 -0.000695106 3 1 -0.005231989 0.001204302 0.000005401 4 1 -0.000534663 -0.007676641 0.000960957 5 1 -0.000004184 0.000974026 0.000166354 6 1 0.000718376 0.004384064 -0.000210573 7 7 -0.003418977 -0.004140168 -0.000733180 8 7 -0.001229891 0.003020809 -0.000349709 9 6 0.000843288 -0.002487555 0.001984005 10 6 -0.006242175 -0.000393928 0.003545099 11 1 -0.001379165 0.001581587 0.000639721 12 1 0.001441341 -0.001556207 -0.000500192 13 1 0.003399253 0.000087476 -0.005337888 14 17 0.001273915 0.009921053 0.000794090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009921053 RMS 0.003220673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009986026 RMS 0.002293791 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -9.94D-03 DEPred=-3.03D-02 R= 3.28D-01 Trust test= 3.28D-01 RLast= 4.66D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00804 0.01185 0.01288 0.01357 Eigenvalues --- 0.01645 0.01700 0.01731 0.01800 0.01838 Eigenvalues --- 0.07748 0.07859 0.14995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16017 0.16385 0.18540 0.22459 Eigenvalues --- 0.23829 0.25284 0.32607 0.35115 0.35406 Eigenvalues --- 0.36069 0.36488 0.37242 0.37281 0.38916 Eigenvalues --- 0.39112 0.41864 0.46466 0.48161 0.60344 Eigenvalues --- 0.93591 RFO step: Lambda=-7.37595438D-03 EMin= 3.46742719D-03 Quartic linear search produced a step of 0.11551. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04915698 RMS(Int)= 0.01142743 Iteration 2 RMS(Cart)= 0.01072192 RMS(Int)= 0.00005309 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00005266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58156 -0.00040 -0.00553 -0.00254 -0.00808 2.57348 R2 2.03975 -0.00151 0.00132 0.00112 0.00244 2.04219 R3 2.63228 0.00555 0.00171 0.01032 0.01200 2.64428 R4 2.02756 0.00039 -0.00109 0.00001 -0.00109 2.02647 R5 2.62960 0.00506 -0.00052 0.00559 0.00510 2.63470 R6 2.01604 0.00536 0.00600 0.00818 0.01418 2.03022 R7 5.20456 -0.00999 -0.03550 -0.24900 -0.28450 4.92006 R8 1.90671 0.00434 -0.00785 0.00230 -0.00554 1.90117 R9 2.55504 0.00190 -0.00417 -0.00083 -0.00498 2.55007 R10 2.53992 -0.00118 -0.00510 -0.00433 -0.00945 2.53047 R11 2.82418 0.00172 0.00337 0.00426 0.00762 2.83180 R12 2.06223 0.00143 0.00177 0.00297 0.00474 2.06697 R13 2.06289 -0.00026 0.00180 0.00054 0.00234 2.06523 R14 2.10080 0.00143 0.00527 0.00502 0.01029 2.11109 A1 2.31407 -0.00037 0.00300 -0.00618 -0.00315 2.31092 A2 1.86745 -0.00004 -0.00127 -0.00216 -0.00352 1.86392 A3 2.10153 0.00041 -0.00174 0.00847 0.00675 2.10828 A4 2.26457 0.00186 0.00402 0.00747 0.01148 2.27605 A5 1.86769 -0.00192 0.00159 -0.00133 0.00020 1.86789 A6 2.15087 0.00007 -0.00562 -0.00599 -0.01162 2.13924 A7 2.40614 -0.00286 -0.00640 -0.00061 -0.00701 2.39913 A8 2.20229 -0.00202 -0.00415 -0.00842 -0.01257 2.18972 A9 1.90122 0.00219 -0.00171 0.00311 0.00138 1.90260 A10 2.17967 -0.00016 0.00587 0.00532 0.01119 2.19087 A11 1.90442 0.00167 -0.00067 0.00256 0.00179 1.90621 A12 2.18232 -0.00075 -0.00302 0.00004 -0.00293 2.17939 A13 2.19627 -0.00092 0.00367 -0.00255 0.00116 2.19744 A14 2.20057 0.00121 -0.00110 0.00176 0.00064 2.20121 A15 2.19862 0.00069 -0.00096 0.00028 -0.00071 2.19791 A16 1.88390 -0.00188 0.00205 -0.00179 0.00016 1.88406 A17 1.88878 0.00028 -0.00247 0.00304 0.00056 1.88934 A18 1.89666 0.00076 -0.00173 -0.00214 -0.00394 1.89271 A19 1.90285 -0.00455 0.00204 -0.01369 -0.01171 1.89115 A20 1.92770 0.00066 0.00062 0.00529 0.00588 1.93358 A21 1.90550 0.00433 -0.00098 0.01933 0.01837 1.92387 A22 1.94142 -0.00153 0.00246 -0.01187 -0.00953 1.93189 D1 -0.01331 0.00048 -0.00172 0.01075 0.00892 -0.00440 D2 3.11668 0.00115 -0.00293 0.02535 0.02234 3.13902 D3 -3.13638 0.00011 0.00084 0.00217 0.00291 -3.13347 D4 -0.00638 0.00078 -0.00037 0.01677 0.01634 0.00995 D5 -3.12345 -0.00162 0.02227 -0.09114 -0.06888 3.09085 D6 -0.00240 -0.00121 0.01943 -0.08174 -0.06230 -0.06470 D7 0.01251 -0.00124 0.00105 -0.02652 -0.02548 -0.01297 D8 -3.10994 -0.00136 0.00287 -0.02957 -0.02674 -3.13669 D9 -3.11326 -0.00155 0.00324 -0.03368 -0.03054 3.13938 D10 0.04746 -0.00166 0.00506 -0.03674 -0.03179 0.01567 D11 -3.14018 -0.00027 0.00010 -0.00576 -0.00564 3.13737 D12 -0.00182 -0.00004 -0.00042 -0.00146 -0.00191 -0.00373 D13 -0.00925 0.00036 -0.00100 0.00777 0.00667 -0.00257 D14 3.12911 0.00060 -0.00153 0.01207 0.01040 3.13951 D15 3.13729 0.00018 -0.00024 0.00437 0.00412 3.14140 D16 0.00962 -0.00074 0.00108 -0.01504 -0.01398 -0.00437 D17 -0.00749 0.00041 -0.00075 0.00857 0.00779 0.00030 D18 -3.13516 -0.00052 0.00057 -0.01085 -0.01031 3.13772 D19 -3.14136 0.00031 0.00001 0.00628 0.00629 -3.13508 D20 -0.01367 0.00124 -0.00131 0.02568 0.02436 0.01068 D21 -0.01910 0.00043 -0.00185 0.00940 0.00750 -0.01160 D22 3.10859 0.00136 -0.00317 0.02880 0.02557 3.13416 D23 2.13108 -0.00017 0.00534 -0.02041 -0.01510 2.11598 D24 -2.05831 0.00121 0.00358 -0.01352 -0.00999 -2.06830 D25 0.06042 -0.00295 0.00676 -0.03760 -0.03080 0.02961 D26 -0.98821 -0.00033 0.00747 -0.02403 -0.01656 -1.00477 D27 1.10558 0.00105 0.00571 -0.01714 -0.01145 1.09414 D28 -3.05887 -0.00312 0.00889 -0.04122 -0.03226 -3.09113 Item Value Threshold Converged? Maximum Force 0.009986 0.000450 NO RMS Force 0.002294 0.000300 NO Maximum Displacement 0.259991 0.001800 NO RMS Displacement 0.054297 0.001200 NO Predicted change in Energy=-3.268625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760169 -2.146613 0.014133 2 6 0 3.134823 -0.837557 -0.010047 3 1 0 -0.131264 -0.614810 0.006248 4 1 0 3.326795 -3.066794 0.022550 5 1 0 4.111086 -0.394058 -0.023428 6 1 0 1.922124 0.926711 -0.025667 7 7 0 1.965455 -0.078332 -0.013166 8 7 0 1.361022 -2.166830 0.012133 9 6 0 0.902045 -0.908905 0.003908 10 6 0 0.522103 -3.408201 0.040273 11 1 0 -0.117600 -3.369321 0.926643 12 1 0 -0.079817 -3.439485 -0.871365 13 1 0 1.203297 -4.291994 0.093981 14 17 0 2.836650 -5.620315 0.156528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361828 0.000000 3 H 3.272135 3.273715 0.000000 4 H 1.080680 2.237725 4.239182 0.000000 5 H 2.213105 1.072362 4.248194 2.785811 0.000000 6 H 3.185784 2.140917 2.567822 4.233616 2.556559 7 N 2.215874 1.394221 2.164352 3.284117 2.168760 8 N 1.399295 2.216716 2.153072 2.162015 3.272131 9 C 2.232633 2.233962 1.074349 3.245958 3.250194 10 C 2.569286 3.665658 2.868985 2.825451 4.687208 11 H 3.257184 4.226757 2.904246 3.573900 5.257053 12 H 3.243631 4.224430 2.958317 3.541608 5.249504 13 H 2.651959 3.959135 3.912855 2.452643 4.864455 14 Cl 3.477461 4.794938 5.821183 2.603586 5.382409 6 7 8 9 10 6 H 0.000000 7 N 1.006054 0.000000 8 N 3.144242 2.174351 0.000000 9 C 2.100219 1.349438 1.339068 0.000000 10 C 4.555860 3.629621 1.498525 2.528272 0.000000 11 H 4.850078 4.006616 2.113915 2.818646 1.093792 12 H 4.877155 4.027033 2.115712 2.852016 1.092872 13 H 5.269336 4.283376 2.132580 3.397670 1.117140 14 Cl 6.613100 5.612606 3.758309 5.095427 3.203762 11 12 13 14 11 H 0.000000 12 H 1.799773 0.000000 13 H 1.813676 1.817978 0.000000 14 Cl 3.793104 3.783961 2.106226 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468982 -0.812489 0.023259 2 6 0 -1.707450 -1.378712 0.010348 3 1 0 -2.415196 1.817216 -0.038167 4 1 0 0.525354 -1.235081 0.047370 5 1 0 -2.000262 -2.410296 0.017770 6 1 0 -3.632755 -0.443594 -0.037383 7 7 0 -2.632632 -0.336100 -0.018834 8 7 0 -0.658170 0.573933 0.014985 9 6 0 -1.970194 0.839554 -0.018800 10 6 0 0.444145 1.589053 0.018256 11 1 0 0.337926 2.212963 -0.873840 12 1 0 0.356504 2.191724 0.925712 13 1 0 1.421064 1.047596 -0.003121 14 17 0 2.979875 -0.368812 -0.012339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8714381 0.9587470 0.8053440 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 334.1655167331 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.54D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000594 0.000333 0.000922 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=6423727. 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) = -722.660481803 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0053 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 0.000869218 -0.003809380 -0.002188097 2 6 0.005138869 0.001437611 0.000586925 3 1 0.000192956 -0.000213723 -0.000011526 4 1 -0.001943744 -0.008254787 0.000839550 5 1 0.000778986 0.000200125 0.000153285 6 1 -0.000696936 0.006798289 -0.000047854 7 7 0.000091165 -0.003596951 0.000085141 8 7 0.001612611 -0.003253284 0.002160717 9 6 -0.006041729 0.001087970 -0.000974340 10 6 -0.005698652 0.000576259 0.001049830 11 1 0.000339409 0.000176775 -0.000832416 12 1 0.000537518 -0.000091449 0.000248191 13 1 0.000247378 0.003179923 -0.000805299 14 17 0.004572951 0.005762622 -0.000264108 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254787 RMS 0.002839001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016715166 RMS 0.003436122 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.88D-03 DEPred=-3.27D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 4.2426D-01 9.5076D-01 Trust test= 8.82D-01 RLast= 3.17D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00616 0.00878 0.01297 0.01357 Eigenvalues --- 0.01645 0.01711 0.01733 0.01800 0.02688 Eigenvalues --- 0.07742 0.09114 0.15179 0.16000 0.16000 Eigenvalues --- 0.16004 0.16065 0.16328 0.19109 0.22411 Eigenvalues --- 0.23917 0.25292 0.34301 0.35149 0.35404 Eigenvalues --- 0.36020 0.36804 0.37251 0.37384 0.38969 Eigenvalues --- 0.39663 0.42895 0.46637 0.47503 0.62575 Eigenvalues --- 1.32243 RFO step: Lambda=-6.55187938D-03 EMin= 3.82509660D-03 Quartic linear search produced a step of 0.93410. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.04701494 RMS(Int)= 0.06128227 Iteration 2 RMS(Cart)= 0.02362754 RMS(Int)= 0.03628753 Iteration 3 RMS(Cart)= 0.02348817 RMS(Int)= 0.01129038 Iteration 4 RMS(Cart)= 0.01060335 RMS(Int)= 0.00017648 Iteration 5 RMS(Cart)= 0.00001109 RMS(Int)= 0.00017645 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57348 0.00446 -0.00755 0.01117 0.00365 2.57713 R2 2.04219 0.00351 0.00228 0.00646 0.00873 2.05092 R3 2.64428 0.00657 0.01121 0.01003 0.02124 2.66552 R4 2.02647 0.00079 -0.00102 0.00215 0.00114 2.02761 R5 2.63470 0.00351 0.00476 0.00757 0.01235 2.64705 R6 2.03022 -0.00024 0.01325 -0.00143 0.01182 2.04204 R7 4.92006 -0.00653 -0.26575 -0.41890 -0.68465 4.23541 R8 1.90117 0.00682 -0.00518 0.01892 0.01375 1.91491 R9 2.55007 0.00240 -0.00465 0.00622 0.00156 2.55163 R10 2.53047 0.00309 -0.00883 0.00847 -0.00038 2.53009 R11 2.83180 -0.00063 0.00712 -0.00108 0.00605 2.83785 R12 2.06697 -0.00087 0.00443 -0.00321 0.00122 2.06819 R13 2.06523 -0.00050 0.00219 -0.00089 0.00130 2.06653 R14 2.11109 -0.00240 0.00961 -0.00701 0.00260 2.11369 A1 2.31092 -0.00833 -0.00295 -0.01727 -0.02034 2.29057 A2 1.86392 -0.00195 -0.00329 -0.00318 -0.00669 1.85723 A3 2.10828 0.01028 0.00631 0.02075 0.02690 2.13518 A4 2.27605 -0.00054 0.01072 -0.00049 0.01022 2.28627 A5 1.86789 0.00080 0.00019 0.00083 0.00096 1.86886 A6 2.13924 -0.00026 -0.01086 -0.00032 -0.01118 2.12806 A7 2.39913 0.01672 -0.00655 0.03975 0.03320 2.43232 A8 2.18972 0.00012 -0.01174 0.00076 -0.01095 2.17877 A9 1.90260 0.00052 0.00129 0.00174 0.00296 1.90556 A10 2.19087 -0.00064 0.01045 -0.00250 0.00798 2.19885 A11 1.90621 0.00062 0.00167 0.00268 0.00419 1.91040 A12 2.17939 0.00591 -0.00274 0.01460 0.01184 2.19123 A13 2.19744 -0.00652 0.00109 -0.01695 -0.01588 2.18156 A14 2.20121 0.00014 0.00060 0.00160 0.00219 2.20340 A15 2.19791 -0.00016 -0.00067 -0.00011 -0.00078 2.19713 A16 1.88406 0.00002 0.00015 -0.00140 -0.00142 1.88265 A17 1.88934 0.00062 0.00052 0.00369 0.00420 1.89354 A18 1.89271 0.00032 -0.00368 0.00244 -0.00141 1.89130 A19 1.89115 -0.00346 -0.01093 -0.02196 -0.03305 1.85809 A20 1.93358 0.00020 0.00549 0.00328 0.00874 1.94232 A21 1.92387 0.00146 0.01716 0.00200 0.01916 1.94303 A22 1.93189 0.00075 -0.00890 0.00980 0.00055 1.93244 D1 -0.00440 0.00020 0.00833 0.00818 0.01604 0.01164 D2 3.13902 0.00017 0.02087 -0.00687 0.01340 -3.13076 D3 -3.13347 -0.00032 0.00272 -0.02099 -0.01816 3.13156 D4 0.00995 -0.00035 0.01526 -0.03604 -0.02080 -0.01085 D5 3.09085 -0.00062 -0.06435 0.04808 -0.01631 3.07454 D6 -0.06470 -0.00013 -0.05819 0.08041 0.02226 -0.04243 D7 -0.01297 0.00046 -0.02380 0.04910 0.02537 0.01240 D8 -3.13669 0.00017 -0.02498 0.02983 0.00476 -3.13192 D9 3.13938 0.00016 -0.02852 0.02433 -0.00468 3.13470 D10 0.01567 -0.00013 -0.02970 0.00506 -0.02529 -0.00962 D11 3.13737 0.00009 -0.00527 0.01125 0.00610 -3.13971 D12 -0.00373 0.00011 -0.00179 0.01140 0.00964 0.00590 D13 -0.00257 0.00007 0.00623 -0.00235 0.00373 0.00116 D14 3.13951 0.00008 0.00971 -0.00219 0.00727 -3.13641 D15 3.14140 0.00001 0.00384 -0.00560 -0.00185 3.13955 D16 -0.00437 0.00017 -0.01306 0.01925 0.00624 0.00187 D17 0.00030 0.00003 0.00727 -0.00545 0.00174 0.00204 D18 3.13772 0.00019 -0.00963 0.01941 0.00983 -3.13564 D19 -3.13508 -0.00022 0.00587 -0.01730 -0.01140 3.13670 D20 0.01068 -0.00038 0.02275 -0.04211 -0.01946 -0.00878 D21 -0.01160 0.00024 0.00701 0.00262 0.00942 -0.00218 D22 3.13416 0.00008 0.02389 -0.02219 0.00136 3.13552 D23 2.11598 -0.00002 -0.01411 0.02131 0.00713 2.12311 D24 -2.06830 0.00076 -0.00933 0.02879 0.01928 -2.04902 D25 0.02961 -0.00016 -0.02877 0.02927 0.00059 0.03020 D26 -1.00477 -0.00047 -0.01547 -0.00143 -0.01686 -1.02163 D27 1.09414 0.00032 -0.01069 0.00606 -0.00471 1.08943 D28 -3.09113 -0.00061 -0.03014 0.00653 -0.02340 -3.11453 Item Value Threshold Converged? Maximum Force 0.016715 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.546556 0.001800 NO RMS Displacement 0.088273 0.001200 NO Predicted change in Energy=-4.567179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753795 -2.198305 0.005684 2 6 0 3.145784 -0.892147 -0.006044 3 1 0 -0.131229 -0.615671 -0.001295 4 1 0 3.329750 -3.117993 0.023785 5 1 0 4.123768 -0.450807 -0.009669 6 1 0 1.962927 0.899773 -0.025719 7 7 0 1.981532 -0.113325 -0.014680 8 7 0 1.343340 -2.190997 0.018634 9 6 0 0.903698 -0.926523 -0.000829 10 6 0 0.464156 -3.408150 0.046113 11 1 0 -0.172331 -3.356613 0.934946 12 1 0 -0.133274 -3.422353 -0.869719 13 1 0 1.148074 -4.292304 0.086223 14 17 0 2.996898 -5.331090 0.145294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363760 0.000000 3 H 3.290614 3.288658 0.000000 4 H 1.085301 2.233635 4.270904 0.000000 5 H 2.220544 1.072963 4.258198 2.783068 0.000000 6 H 3.197585 2.147211 2.585083 4.244184 2.548246 7 N 2.223499 1.400757 2.171702 3.293509 2.168662 8 N 1.410533 2.221807 2.157870 2.192071 3.280221 9 C 2.245068 2.242356 1.080603 3.269385 3.255033 10 C 2.589943 3.677515 2.855638 2.880333 4.705502 11 H 3.281374 4.238979 2.896722 3.626531 5.271857 12 H 3.255732 4.230851 2.937964 3.589362 5.262337 13 H 2.640011 3.944670 3.893829 2.478430 4.860150 14 Cl 3.145303 4.444017 5.660552 2.241284 5.011089 6 7 8 9 10 6 H 0.000000 7 N 1.013329 0.000000 8 N 3.152573 2.173734 0.000000 9 C 2.111384 1.350263 1.338865 0.000000 10 C 4.561762 3.627946 1.501725 2.520689 0.000000 11 H 4.857883 4.007472 2.120270 2.817596 1.094439 12 H 4.877210 4.019100 2.117970 2.838917 1.093560 13 H 5.256822 4.262476 2.111442 3.375764 1.118517 14 Cl 6.318385 5.318048 3.551124 4.878837 3.181559 11 12 13 14 11 H 0.000000 12 H 1.806284 0.000000 13 H 1.827380 1.820025 0.000000 14 Cl 3.816559 3.804143 2.121489 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330058 -0.769608 0.031744 2 6 0 -1.533553 -1.410562 0.006866 3 1 0 -2.447787 1.748257 -0.029270 4 1 0 0.684924 -1.153667 0.045418 5 1 0 -1.774179 -2.456192 0.004072 6 1 0 -3.522575 -0.602794 -0.035787 7 7 0 -2.525697 -0.422007 -0.016162 8 7 0 -0.613754 0.611909 0.008656 9 6 0 -1.939921 0.794574 -0.013087 10 6 0 0.407341 1.713061 0.011680 11 1 0 0.259352 2.326147 -0.882759 12 1 0 0.275634 2.302535 0.923298 13 1 0 1.409377 1.216141 0.003044 14 17 0 2.792268 -0.392619 -0.011688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309329 1.0764239 0.8748289 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.0175083426 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000821 -0.000216 -0.007637 Ang= 0.88 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=6423727. 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) = -722.664148030 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0053 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 -0.001254261 0.006224310 0.001553881 2 6 -0.002264103 0.002109662 -0.001000594 3 1 0.004550910 -0.001284019 0.000045422 4 1 -0.004883068 -0.009164975 0.000356069 5 1 0.000714040 -0.000928908 -0.000223013 6 1 -0.001756690 0.000355781 -0.000033008 7 7 0.002105238 0.002535836 0.000275464 8 7 0.005015823 -0.004784284 -0.001123399 9 6 -0.005884768 0.003793033 0.000655366 10 6 0.000530166 -0.001453206 -0.000510088 11 1 0.001015724 -0.000187187 -0.001514965 12 1 0.000103246 0.000047592 0.001096828 13 1 -0.003466792 0.005530918 0.000396352 14 17 0.005474532 -0.002794553 0.000025684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009164975 RMS 0.003030586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024684498 RMS 0.003924942 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.67D-03 DEPred=-4.57D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 7.1352D-01 2.0785D+00 Trust test= 8.03D-01 RLast= 6.93D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00854 0.01048 0.01314 0.01403 Eigenvalues --- 0.01648 0.01717 0.01734 0.01800 0.02752 Eigenvalues --- 0.07725 0.09257 0.15261 0.15940 0.16000 Eigenvalues --- 0.16000 0.16011 0.16257 0.19735 0.22406 Eigenvalues --- 0.23915 0.25597 0.34310 0.35337 0.35433 Eigenvalues --- 0.36062 0.37147 0.37283 0.37515 0.39134 Eigenvalues --- 0.39907 0.43273 0.46638 0.48355 0.62451 Eigenvalues --- 1.26781 RFO step: Lambda=-1.53948718D-03 EMin= 4.00842127D-03 Quartic linear search produced a step of -0.01635. Iteration 1 RMS(Cart)= 0.02411361 RMS(Int)= 0.00033827 Iteration 2 RMS(Cart)= 0.00055545 RMS(Int)= 0.00008230 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57713 0.00341 -0.00006 0.00730 0.00722 2.58435 R2 2.05092 0.01045 -0.00014 0.01995 0.01981 2.07073 R3 2.66552 -0.00064 -0.00035 -0.00750 -0.00789 2.65763 R4 2.02761 0.00027 -0.00002 0.00091 0.00089 2.02850 R5 2.64705 0.00001 -0.00020 0.00200 0.00183 2.64888 R6 2.04204 -0.00473 -0.00019 -0.01014 -0.01033 2.03171 R7 4.23541 0.00195 0.01119 -0.10379 -0.09260 4.14282 R8 1.91491 0.00039 -0.00022 0.00239 0.00216 1.91708 R9 2.55163 -0.00066 -0.00003 0.00184 0.00186 2.55348 R10 2.53009 0.00369 0.00001 0.00861 0.00861 2.53870 R11 2.83785 -0.00214 -0.00010 -0.00373 -0.00383 2.83402 R12 2.06819 -0.00183 -0.00002 -0.00485 -0.00487 2.06332 R13 2.06653 -0.00098 -0.00002 -0.00290 -0.00292 2.06360 R14 2.11369 -0.00648 -0.00004 -0.01576 -0.01580 2.09789 A1 2.29057 -0.00513 0.00033 0.01233 0.01265 2.30323 A2 1.85723 -0.00239 0.00011 -0.00296 -0.00318 1.85405 A3 2.13518 0.00754 -0.00044 -0.00885 -0.00930 2.12588 A4 2.28627 -0.00254 -0.00017 -0.00919 -0.00931 2.27696 A5 1.86886 0.00277 -0.00002 0.00519 0.00499 1.87385 A6 2.12806 -0.00023 0.00018 0.00401 0.00423 2.13229 A7 2.43232 0.02468 -0.00054 0.04689 0.04635 2.47868 A8 2.17877 0.00262 0.00018 0.01223 0.01244 2.19121 A9 1.90556 -0.00190 -0.00005 -0.00546 -0.00561 1.89995 A10 2.19885 -0.00073 -0.00013 -0.00674 -0.00683 2.19202 A11 1.91040 0.00039 -0.00007 0.00229 0.00199 1.91239 A12 2.19123 0.00445 -0.00019 0.00239 0.00225 2.19348 A13 2.18156 -0.00485 0.00026 -0.00464 -0.00433 2.17723 A14 2.20340 -0.00065 -0.00004 -0.00106 -0.00107 2.20233 A15 2.19713 -0.00049 0.00001 -0.00039 -0.00036 2.19677 A16 1.88265 0.00113 0.00002 0.00151 0.00137 1.88401 A17 1.89354 0.00010 -0.00007 0.00074 0.00067 1.89421 A18 1.89130 0.00062 0.00002 0.00555 0.00558 1.89687 A19 1.85809 -0.00106 0.00054 -0.00964 -0.00910 1.84899 A20 1.94232 -0.00030 -0.00014 -0.00075 -0.00090 1.94143 A21 1.94303 0.00001 -0.00031 -0.00007 -0.00040 1.94263 A22 1.93244 0.00060 -0.00001 0.00391 0.00391 1.93635 D1 0.01164 -0.00026 -0.00026 -0.00643 -0.00672 0.00493 D2 -3.13076 -0.00009 -0.00022 0.00874 0.00839 -3.12237 D3 3.13156 0.00041 0.00030 0.02187 0.02233 -3.12930 D4 -0.01085 0.00058 0.00034 0.03704 0.03743 0.02659 D5 3.07454 0.00012 0.00027 0.02713 0.02742 3.10197 D6 -0.04243 -0.00051 -0.00036 -0.00512 -0.00551 -0.04795 D7 0.01240 -0.00064 -0.00041 -0.04316 -0.04346 -0.03106 D8 -3.13192 -0.00048 -0.00008 -0.02736 -0.02725 3.12401 D9 3.13470 -0.00022 0.00008 -0.01766 -0.01772 3.11698 D10 -0.00962 -0.00007 0.00041 -0.00185 -0.00151 -0.01113 D11 -3.13971 -0.00018 -0.00010 -0.01224 -0.01227 3.13120 D12 0.00590 -0.00036 -0.00016 -0.01941 -0.01958 -0.01368 D13 0.00116 -0.00003 -0.00006 0.00124 0.00129 0.00245 D14 -3.13641 -0.00021 -0.00012 -0.00593 -0.00601 3.14076 D15 3.13955 0.00017 0.00003 0.00856 0.00865 -3.13498 D16 0.00187 -0.00003 -0.00010 -0.00764 -0.00766 -0.00579 D17 0.00204 -0.00003 -0.00003 0.00123 0.00128 0.00333 D18 -3.13564 -0.00022 -0.00016 -0.01497 -0.01503 3.13252 D19 3.13670 0.00019 0.00019 0.01509 0.01534 -3.13114 D20 -0.00878 0.00039 0.00032 0.03122 0.03159 0.02280 D21 -0.00218 0.00002 -0.00015 -0.00062 -0.00070 -0.00287 D22 3.13552 0.00022 -0.00002 0.01551 0.01555 -3.13212 D23 2.12311 -0.00022 -0.00012 -0.01448 -0.01459 2.10851 D24 -2.04902 -0.00016 -0.00032 -0.01167 -0.01198 -2.06100 D25 0.03020 0.00030 -0.00001 -0.00943 -0.00945 0.02075 D26 -1.02163 -0.00003 0.00028 0.00373 0.00401 -1.01762 D27 1.08943 0.00003 0.00008 0.00653 0.00662 1.09605 D28 -3.11453 0.00049 0.00038 0.00878 0.00915 -3.10538 Item Value Threshold Converged? Maximum Force 0.024684 0.000450 NO RMS Force 0.003925 0.000300 NO Maximum Displacement 0.118429 0.001800 NO RMS Displacement 0.023958 0.001200 NO Predicted change in Energy=-7.799470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747327 -2.206833 0.021571 2 6 0 3.142406 -0.898194 -0.019040 3 1 0 -0.125591 -0.611332 0.022049 4 1 0 3.315672 -3.143369 0.046613 5 1 0 4.125509 -0.467714 -0.040455 6 1 0 1.958448 0.903363 -0.026388 7 7 0 1.982826 -0.110703 -0.011151 8 7 0 1.341039 -2.193147 0.017859 9 6 0 0.903351 -0.923026 0.015859 10 6 0 0.454534 -3.402685 0.032753 11 1 0 -0.180483 -3.356580 0.919765 12 1 0 -0.142795 -3.409864 -0.881379 13 1 0 1.135076 -4.279035 0.069009 14 17 0 3.059568 -5.317385 0.165658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367579 0.000000 3 H 3.286225 3.280820 0.000000 4 H 1.095784 2.252807 4.272481 0.000000 5 H 2.219857 1.073435 4.253984 2.796882 0.000000 6 H 3.209041 2.155787 2.576794 4.268890 2.564411 7 N 2.231433 1.401724 2.167292 3.313137 2.172419 8 N 1.406360 2.218826 2.157117 2.191558 3.276247 9 C 2.246873 2.239465 1.075134 3.278743 3.254655 10 C 2.585941 3.674210 2.851019 2.872899 4.700583 11 H 3.271199 4.238704 2.888822 3.609841 5.273438 12 H 3.258129 4.224294 2.940792 3.590707 5.251839 13 H 2.625953 3.932838 3.878599 2.458707 4.845704 14 Cl 3.129504 4.423825 5.684434 2.192284 4.969711 6 7 8 9 10 6 H 0.000000 7 N 1.014473 0.000000 8 N 3.157772 2.179290 0.000000 9 C 2.109671 1.351246 1.343421 0.000000 10 C 4.561503 3.629704 1.499699 2.520006 0.000000 11 H 4.859769 4.010266 2.117083 2.813171 1.091862 12 H 4.873413 4.019953 2.119149 2.843206 1.092013 13 H 5.248266 4.254422 2.096656 3.364420 1.110154 14 Cl 6.320368 5.319791 3.568761 4.897152 3.235729 11 12 13 14 11 H 0.000000 12 H 1.802327 0.000000 13 H 1.818077 1.814291 0.000000 14 Cl 3.861524 3.871699 2.188876 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308351 -0.752687 0.023093 2 6 0 -1.502186 -1.419791 0.024995 3 1 0 -2.482744 1.709941 -0.059076 4 1 0 0.728701 -1.106432 0.034511 5 1 0 -1.711921 -2.472392 0.042454 6 1 0 -3.515182 -0.650890 -0.038700 7 7 0 -2.519635 -0.456694 -0.020549 8 7 0 -0.623907 0.617768 0.011881 9 6 0 -1.957707 0.772113 -0.032117 10 6 0 0.366765 1.743568 0.027385 11 1 0 0.215624 2.351128 -0.867148 12 1 0 0.214278 2.331234 0.935068 13 1 0 1.369554 1.267276 0.026784 14 17 0 2.799726 -0.389212 -0.016080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4673075 1.0760446 0.8722567 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.5860331650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.69D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000338 0.000057 -0.004994 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=6423727. 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) = -722.665063839 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001869467 0.006047446 -0.003883234 2 6 -0.000323789 0.000443288 0.002499613 3 1 0.000726330 -0.000252986 -0.000049113 4 1 -0.006214451 -0.004335455 -0.000137155 5 1 0.000190480 -0.000450683 0.000316889 6 1 -0.000549567 -0.000606314 0.000064912 7 7 0.001027677 -0.001141616 -0.000573151 8 7 0.001170918 0.000861857 0.003310433 9 6 -0.001763118 0.000616968 -0.002106427 10 6 0.002149731 -0.000442855 -0.000023233 11 1 0.000047507 -0.000566986 -0.000168417 12 1 0.000023004 0.000263655 0.000138749 13 1 -0.001513557 0.001482770 0.000609852 14 17 0.003159366 -0.001919089 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214451 RMS 0.002001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013932208 RMS 0.001921954 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.16D-04 DEPred=-7.80D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.2000D+00 4.3725D-01 Trust test= 1.17D+00 RLast= 1.46D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00863 0.01136 0.01324 0.01490 Eigenvalues --- 0.01652 0.01732 0.01784 0.01801 0.03824 Eigenvalues --- 0.07695 0.09320 0.11611 0.15515 0.15998 Eigenvalues --- 0.16001 0.16014 0.16171 0.16776 0.22733 Eigenvalues --- 0.23915 0.24139 0.34321 0.35345 0.35414 Eigenvalues --- 0.36049 0.36418 0.37264 0.37372 0.38519 Eigenvalues --- 0.39344 0.43288 0.46934 0.47486 0.64179 Eigenvalues --- 1.02817 RFO step: Lambda=-1.43495279D-03 EMin= 4.07651249D-03 Quartic linear search produced a step of 0.27619. Iteration 1 RMS(Cart)= 0.02573383 RMS(Int)= 0.00122594 Iteration 2 RMS(Cart)= 0.00160666 RMS(Int)= 0.00023468 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00023463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58435 -0.00068 0.00199 0.00241 0.00435 2.58870 R2 2.07073 0.00376 0.00547 0.01955 0.02502 2.09575 R3 2.65763 -0.00114 -0.00218 -0.01120 -0.01341 2.64422 R4 2.02850 -0.00001 0.00025 0.00076 0.00101 2.02951 R5 2.64888 -0.00052 0.00050 0.00089 0.00139 2.65027 R6 2.03171 -0.00077 -0.00285 -0.01189 -0.01474 2.01697 R7 4.14282 0.00153 -0.02557 0.00382 -0.02175 4.12106 R8 1.91708 -0.00059 0.00060 0.00027 0.00086 1.91794 R9 2.55348 -0.00042 0.00051 0.00244 0.00302 2.55650 R10 2.53870 -0.00045 0.00238 0.00396 0.00637 2.54507 R11 2.83402 -0.00101 -0.00106 -0.00473 -0.00579 2.82823 R12 2.06332 -0.00019 -0.00134 -0.00346 -0.00481 2.05851 R13 2.06360 -0.00013 -0.00081 -0.00346 -0.00426 2.05934 R14 2.09789 -0.00208 -0.00437 -0.01526 -0.01963 2.07826 A1 2.30323 -0.00085 0.00349 0.02503 0.02838 2.33161 A2 1.85405 -0.00009 -0.00088 0.00225 0.00074 1.85480 A3 2.12588 0.00095 -0.00257 -0.02696 -0.02960 2.09628 A4 2.27696 -0.00038 -0.00257 -0.00691 -0.00944 2.26752 A5 1.87385 -0.00023 0.00138 -0.00180 -0.00083 1.87302 A6 2.13229 0.00062 0.00117 0.00908 0.01029 2.14258 A7 2.47868 0.01393 0.01280 0.06453 0.07733 2.55600 A8 2.19121 0.00028 0.00344 0.00889 0.01239 2.20360 A9 1.89995 0.00052 -0.00155 0.00165 -0.00014 1.89981 A10 2.19202 -0.00080 -0.00189 -0.01049 -0.01231 2.17971 A11 1.91239 0.00075 0.00055 0.00484 0.00497 1.91736 A12 2.19348 -0.00045 0.00062 -0.01006 -0.00944 2.18404 A13 2.17723 -0.00029 -0.00119 0.00565 0.00444 2.18167 A14 2.20233 0.00048 -0.00030 0.00251 0.00227 2.20460 A15 2.19677 0.00041 -0.00010 0.00243 0.00239 2.19916 A16 1.88401 -0.00089 0.00038 -0.00476 -0.00459 1.87942 A17 1.89421 0.00067 0.00018 0.00573 0.00591 1.90012 A18 1.89687 -0.00038 0.00154 0.00072 0.00225 1.89913 A19 1.84899 0.00038 -0.00251 -0.00051 -0.00302 1.84597 A20 1.94143 -0.00016 -0.00025 -0.00193 -0.00219 1.93924 A21 1.94263 -0.00071 -0.00011 -0.00203 -0.00214 1.94049 A22 1.93635 0.00024 0.00108 -0.00162 -0.00054 1.93581 D1 0.00493 0.00014 -0.00186 0.01826 0.01678 0.02171 D2 -3.12237 -0.00054 0.00232 -0.01251 -0.00935 -3.13172 D3 -3.12930 -0.00065 0.00617 -0.03169 -0.02593 3.12796 D4 0.02659 -0.00133 0.01034 -0.06246 -0.05206 -0.02547 D5 3.10197 -0.00048 0.00757 -0.08528 -0.07774 3.02423 D6 -0.04795 0.00041 -0.00152 -0.02871 -0.03020 -0.07814 D7 -0.03106 0.00151 -0.01200 0.06395 0.05189 0.02083 D8 3.12401 0.00096 -0.00753 0.02995 0.02237 -3.13680 D9 3.11698 0.00083 -0.00489 0.01999 0.01585 3.13283 D10 -0.01113 0.00028 -0.00042 -0.01400 -0.01366 -0.02480 D11 3.13120 0.00047 -0.00339 0.02386 0.02026 -3.13173 D12 -0.01368 0.00072 -0.00541 0.04105 0.03559 0.02192 D13 0.00245 -0.00014 0.00036 -0.00365 -0.00338 -0.00093 D14 3.14076 0.00011 -0.00166 0.01354 0.01195 -3.13047 D15 -3.13498 -0.00033 0.00239 -0.01586 -0.01340 3.13480 D16 -0.00579 0.00024 -0.00212 -0.00080 -0.00311 -0.00890 D17 0.00333 -0.00008 0.00035 0.00139 0.00173 0.00505 D18 3.13252 0.00049 -0.00415 0.01645 0.01202 -3.13865 D19 -3.13114 -0.00051 0.00424 -0.02399 -0.01988 3.13216 D20 0.02280 -0.00108 0.00872 -0.03899 -0.03014 -0.00733 D21 -0.00287 0.00002 -0.00019 0.00947 0.00945 0.00658 D22 -3.13212 -0.00055 0.00429 -0.00553 -0.00080 -3.13292 D23 2.10851 0.00032 -0.00403 0.00889 0.00488 2.11339 D24 -2.06100 0.00030 -0.00331 0.01040 0.00713 -2.05388 D25 0.02075 0.00060 -0.00261 0.00858 0.00600 0.02675 D26 -1.01762 -0.00030 0.00111 -0.03006 -0.02899 -1.04661 D27 1.09605 -0.00033 0.00183 -0.02855 -0.02674 1.06931 D28 -3.10538 -0.00003 0.00253 -0.03037 -0.02787 -3.13325 Item Value Threshold Converged? Maximum Force 0.013932 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.109928 0.001800 NO RMS Displacement 0.025913 0.001200 NO Predicted change in Energy=-7.919718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735033 -2.206875 0.000434 2 6 0 3.139181 -0.897973 -0.003383 3 1 0 -0.122576 -0.599320 0.006636 4 1 0 3.276778 -3.174406 0.018712 5 1 0 4.129518 -0.482484 -0.006626 6 1 0 1.951596 0.910175 -0.032361 7 7 0 1.983087 -0.104168 -0.018243 8 7 0 1.336105 -2.185201 0.021995 9 6 0 0.897995 -0.911776 0.004687 10 6 0 0.456068 -3.395638 0.039181 11 1 0 -0.167873 -3.364919 0.931575 12 1 0 -0.152182 -3.400748 -0.865017 13 1 0 1.136418 -4.259464 0.059537 14 17 0 3.117739 -5.343706 0.175594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369882 0.000000 3 H 3.278750 3.275417 0.000000 4 H 1.109025 2.280695 4.264601 0.000000 5 H 2.217693 1.073968 4.253720 2.823871 0.000000 6 H 3.214164 2.163469 2.565597 4.294475 2.585248 7 N 2.233192 1.402462 2.163242 3.331870 2.179547 8 N 1.399262 2.215555 2.154764 2.178244 3.271577 9 C 2.247667 2.241244 1.067332 3.283032 3.259933 10 C 2.570669 3.665957 2.855746 2.829447 4.688582 11 H 3.261128 4.230435 2.916522 3.568647 5.258919 12 H 3.241967 4.223668 2.934051 3.548236 5.252243 13 H 2.602342 3.913393 3.870984 2.400033 4.819606 14 Cl 3.164941 4.449386 5.747816 2.180772 4.968740 6 7 8 9 10 6 H 0.000000 7 N 1.014930 0.000000 8 N 3.156444 2.179656 0.000000 9 C 2.104984 1.352843 1.346793 0.000000 10 C 4.558701 3.628893 1.496636 2.523105 0.000000 11 H 4.868034 4.020110 2.116843 2.830743 1.089318 12 H 4.868598 4.017939 2.116446 2.837998 1.089757 13 H 5.234322 4.241389 2.084191 3.356615 1.099766 14 Cl 6.365074 5.364491 3.629595 4.959685 3.301222 11 12 13 14 11 H 0.000000 12 H 1.797018 0.000000 13 H 1.806056 1.803520 0.000000 14 Cl 3.909265 3.943392 2.261566 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306182 -0.733913 0.045539 2 6 0 -1.485508 -1.429924 0.008993 3 1 0 -2.529267 1.674164 -0.050691 4 1 0 0.760358 -1.037161 0.067247 5 1 0 -1.660728 -2.489502 0.009822 6 1 0 -3.518975 -0.692823 -0.038864 7 7 0 -2.524987 -0.488820 -0.017537 8 7 0 -0.649747 0.621949 0.006366 9 6 0 -1.989709 0.753595 -0.025632 10 6 0 0.324359 1.758099 0.020407 11 1 0 0.182801 2.354657 -0.879978 12 1 0 0.155842 2.354407 0.916838 13 1 0 1.322178 1.296006 0.038126 14 17 0 2.838422 -0.381105 -0.016479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425957 1.0559093 0.8580345 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.3849403419 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.63D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000527 0.000127 -0.005143 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=6423727. 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) = -722.665666665 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.005544660 0.000447541 0.003122792 2 6 0.000864623 -0.001349155 -0.002927268 3 1 -0.004770873 0.001502369 0.000013454 4 1 -0.005709618 0.001783383 0.000551564 5 1 -0.000632052 0.000421128 -0.000382094 6 1 0.001016175 -0.000824101 0.000207728 7 7 -0.000646025 -0.002631908 0.002166419 8 7 -0.003883799 0.004487748 -0.002383135 9 6 0.005757833 -0.003038028 -0.000219487 10 6 0.001299303 0.002014005 -0.001055871 11 1 -0.000531266 -0.000265685 0.001340516 12 1 -0.000853156 0.000075354 -0.001141066 13 1 0.001725799 -0.003764239 0.001136626 14 17 0.000818396 0.001141587 -0.000430178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005757833 RMS 0.002402511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005001652 RMS 0.001508307 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -6.03D-04 DEPred=-7.92D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.2000D+00 5.2614D-01 Trust test= 7.61D-01 RLast= 1.75D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00877 0.01003 0.01328 0.01524 Eigenvalues --- 0.01653 0.01732 0.01800 0.02006 0.04117 Eigenvalues --- 0.07660 0.08884 0.09488 0.15428 0.16001 Eigenvalues --- 0.16004 0.16014 0.16222 0.16708 0.22664 Eigenvalues --- 0.23556 0.24043 0.34322 0.35398 0.35645 Eigenvalues --- 0.36072 0.37226 0.37346 0.38312 0.38733 Eigenvalues --- 0.40566 0.44327 0.47245 0.48747 0.67499 Eigenvalues --- 1.05648 RFO step: Lambda=-6.65473927D-04 EMin= 4.14066428D-03 Quartic linear search produced a step of -0.17095. Iteration 1 RMS(Cart)= 0.02099921 RMS(Int)= 0.00060192 Iteration 2 RMS(Cart)= 0.00075222 RMS(Int)= 0.00014678 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00014678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58870 -0.00299 -0.00074 -0.00089 -0.00165 2.58705 R2 2.09575 -0.00494 -0.00428 0.00641 0.00213 2.09789 R3 2.64422 0.00082 0.00229 -0.00314 -0.00081 2.64341 R4 2.02951 -0.00042 -0.00017 0.00010 -0.00007 2.02943 R5 2.65027 -0.00126 -0.00024 0.00046 0.00017 2.65044 R6 2.01697 0.00500 0.00252 -0.00236 0.00016 2.01712 R7 4.12106 -0.00123 0.00372 -0.10369 -0.09997 4.02109 R8 1.91794 -0.00086 -0.00015 0.00206 0.00191 1.91985 R9 2.55650 -0.00040 -0.00052 0.00209 0.00158 2.55808 R10 2.54507 -0.00305 -0.00109 -0.00067 -0.00171 2.54336 R11 2.82823 0.00061 0.00099 -0.00172 -0.00073 2.82750 R12 2.05851 0.00139 0.00082 -0.00037 0.00045 2.05896 R13 2.05934 0.00142 0.00073 -0.00005 0.00067 2.06002 R14 2.07826 0.00405 0.00336 -0.00356 -0.00020 2.07806 A1 2.33161 0.00099 -0.00485 0.01892 0.01403 2.34564 A2 1.85480 0.00100 -0.00013 0.00338 0.00303 1.85782 A3 2.09628 -0.00196 0.00506 -0.02158 -0.01656 2.07972 A4 2.26752 0.00139 0.00161 0.00093 0.00256 2.27008 A5 1.87302 -0.00148 0.00014 -0.00494 -0.00508 1.86794 A6 2.14258 0.00010 -0.00176 0.00424 0.00249 2.14508 A7 2.55600 0.00312 -0.01322 0.06658 0.05336 2.60936 A8 2.20360 -0.00178 -0.00212 -0.00057 -0.00270 2.20090 A9 1.89981 0.00167 0.00002 0.00545 0.00519 1.90501 A10 2.17971 0.00012 0.00210 -0.00462 -0.00252 2.17719 A11 1.91736 -0.00009 -0.00085 0.00255 0.00163 1.91899 A12 2.18404 -0.00255 0.00161 -0.01130 -0.00965 2.17438 A13 2.18167 0.00265 -0.00076 0.00886 0.00814 2.18980 A14 2.20460 0.00049 -0.00039 0.00253 0.00217 2.20677 A15 2.19916 0.00058 -0.00041 0.00290 0.00252 2.20168 A16 1.87942 -0.00107 0.00078 -0.00541 -0.00475 1.87468 A17 1.90012 -0.00026 -0.00101 0.00113 0.00012 1.90024 A18 1.89913 -0.00007 -0.00038 0.00136 0.00097 1.90010 A19 1.84597 0.00151 0.00052 0.00452 0.00503 1.85100 A20 1.93924 0.00003 0.00037 -0.00181 -0.00143 1.93781 A21 1.94049 -0.00108 0.00037 -0.00658 -0.00621 1.93428 A22 1.93581 -0.00004 0.00009 0.00184 0.00192 1.93774 D1 0.02171 -0.00030 -0.00287 -0.01115 -0.01434 0.00737 D2 -3.13172 0.00044 0.00160 0.01106 0.01210 -3.11961 D3 3.12796 0.00052 0.00443 0.01330 0.01784 -3.13739 D4 -0.02547 0.00126 0.00890 0.03550 0.04428 0.01881 D5 3.02423 0.00080 0.01329 0.03168 0.04495 3.06918 D6 -0.07814 -0.00016 0.00516 0.00402 0.00921 -0.06894 D7 0.02083 -0.00085 -0.00887 -0.01815 -0.02700 -0.00618 D8 -3.13680 -0.00041 -0.00382 -0.01099 -0.01481 3.13158 D9 3.13283 -0.00011 -0.00271 0.00322 -0.00001 3.13282 D10 -0.02480 0.00034 0.00234 0.01038 0.01219 -0.01260 D11 -3.13173 -0.00056 -0.00346 -0.01770 -0.02107 3.13039 D12 0.02192 -0.00122 -0.00608 -0.04121 -0.04729 -0.02537 D13 -0.00093 0.00013 0.00058 0.00253 0.00304 0.00211 D14 -3.13047 -0.00053 -0.00204 -0.02098 -0.02318 3.12953 D15 3.13480 0.00046 0.00229 0.01511 0.01740 -3.13099 D16 -0.00890 0.00067 0.00053 0.02970 0.03036 0.02146 D17 0.00505 -0.00018 -0.00029 -0.00804 -0.00838 -0.00333 D18 -3.13865 0.00004 -0.00205 0.00655 0.00458 -3.13407 D19 3.13216 0.00034 0.00340 0.00723 0.01069 -3.14033 D20 -0.00733 0.00012 0.00515 -0.00730 -0.00222 -0.00955 D21 0.00658 -0.00005 -0.00162 0.00031 -0.00143 0.00514 D22 -3.13292 -0.00026 0.00014 -0.01422 -0.01435 3.13592 D23 2.11339 -0.00020 -0.00083 0.00430 0.00344 2.11683 D24 -2.05388 -0.00037 -0.00122 0.00362 0.00236 -2.05152 D25 0.02675 0.00038 -0.00103 0.00896 0.00790 0.03466 D26 -1.04661 0.00028 0.00496 0.01243 0.01742 -1.02919 D27 1.06931 0.00011 0.00457 0.01174 0.01634 1.08565 D28 -3.13325 0.00085 0.00476 0.01708 0.02189 -3.11136 Item Value Threshold Converged? Maximum Force 0.005002 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.075376 0.001800 NO RMS Displacement 0.020907 0.001200 NO Predicted change in Energy=-3.657192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726767 -2.209907 0.013557 2 6 0 3.140957 -0.905419 -0.017045 3 1 0 -0.123871 -0.588628 0.001490 4 1 0 3.247850 -3.189928 0.035295 5 1 0 4.133430 -0.495496 -0.034020 6 1 0 1.961581 0.907732 -0.010966 7 7 0 1.987317 -0.107859 -0.004160 8 7 0 1.328238 -2.181319 0.019252 9 6 0 0.894886 -0.907238 0.000970 10 6 0 0.454043 -3.395488 0.037607 11 1 0 -0.182590 -3.358144 0.921030 12 1 0 -0.142986 -3.413838 -0.874296 13 1 0 1.133640 -4.258887 0.081660 14 17 0 3.157626 -5.312083 0.162349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369006 0.000000 3 H 3.279455 3.280214 0.000000 4 H 1.110154 2.287607 4.258686 0.000000 5 H 2.218145 1.073931 4.258467 2.837080 0.000000 6 H 3.210262 2.162980 2.566780 4.295049 2.585828 7 N 2.228386 1.402553 2.165245 3.330113 2.181044 8 N 1.398832 2.217022 2.155366 2.168515 3.273215 9 C 2.247864 2.246145 1.067416 3.278459 3.264801 10 C 2.563485 3.663733 2.865964 2.801360 4.685400 11 H 3.256734 4.235777 2.918770 3.546934 5.266394 12 H 3.236235 4.220347 2.957901 3.517849 5.245047 13 H 2.596346 3.909580 3.880536 2.369537 4.814067 14 Cl 3.135487 4.410345 5.753705 2.127868 4.918360 6 7 8 9 10 6 H 0.000000 7 N 1.015940 0.000000 8 N 3.153455 2.175815 0.000000 9 C 2.105255 1.353676 1.345887 0.000000 10 C 4.559905 3.627834 1.496249 2.527266 0.000000 11 H 4.864544 4.016071 2.116771 2.830972 1.089556 12 H 4.883699 4.028006 2.117082 2.850669 1.090113 13 H 5.233357 4.238769 2.087595 3.361111 1.099660 14 Cl 6.336139 5.336787 3.628887 4.954664 3.316363 11 12 13 14 11 H 0.000000 12 H 1.796626 0.000000 13 H 1.802315 1.804919 0.000000 14 Cl 3.943414 3.946139 2.283036 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290088 -0.718403 0.029975 2 6 0 -1.454886 -1.437694 0.023201 3 1 0 -2.555638 1.651677 -0.039555 4 1 0 0.787421 -0.985218 0.045010 5 1 0 -1.611371 -2.500067 0.037435 6 1 0 -3.499230 -0.735332 -0.053136 7 7 0 -2.508252 -0.513015 -0.027216 8 7 0 -0.657851 0.631053 0.008759 9 6 0 -1.998955 0.741168 -0.018211 10 6 0 0.307070 1.774539 0.020082 11 1 0 0.145615 2.380836 -0.870686 12 1 0 0.149027 2.360210 0.925818 13 1 0 1.310841 1.325532 0.010743 14 17 0 2.826895 -0.381269 -0.015100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990550 1.0656484 0.8627647 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.7660978591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.53D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000007 -0.000140 -0.002888 Ang= -0.33 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=6423727. 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) = -722.665953378 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.004688978 -0.000659131 -0.001857890 2 6 -0.000909764 -0.001664133 0.002865320 3 1 -0.004606806 0.001678685 0.000142600 4 1 -0.003185299 0.002310093 0.000074285 5 1 -0.000722981 0.000509317 0.000320243 6 1 0.000929626 -0.001580562 -0.000293451 7 7 -0.001423890 0.000571991 -0.003085954 8 7 -0.003171689 0.002918855 -0.000428661 9 6 0.006987718 -0.002550913 0.002249487 10 6 0.000284943 0.002002428 -0.000112688 11 1 -0.000830839 0.000100459 0.001189825 12 1 -0.000467857 -0.000206448 -0.000983081 13 1 0.002127240 -0.002932588 0.000020039 14 17 0.000300618 -0.000498054 -0.000100074 ------------------------------------------------------------------- Cartesian Forces: Max 0.006987718 RMS 0.002146538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004897961 RMS 0.001155695 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.87D-04 DEPred=-3.66D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.2000D+00 4.7923D-01 Trust test= 7.84D-01 RLast= 1.60D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00854 0.00949 0.01337 0.01508 Eigenvalues --- 0.01654 0.01733 0.01800 0.03100 0.04898 Eigenvalues --- 0.06853 0.07666 0.09412 0.15590 0.16001 Eigenvalues --- 0.16013 0.16037 0.16223 0.16612 0.22737 Eigenvalues --- 0.23623 0.24403 0.34420 0.35394 0.35582 Eigenvalues --- 0.36256 0.37219 0.37340 0.38120 0.38847 Eigenvalues --- 0.40867 0.44428 0.47185 0.48449 0.65169 Eigenvalues --- 1.07817 RFO step: Lambda=-3.48916366D-04 EMin= 4.13506895D-03 Quartic linear search produced a step of -0.16917. Iteration 1 RMS(Cart)= 0.01520494 RMS(Int)= 0.00039402 Iteration 2 RMS(Cart)= 0.00038593 RMS(Int)= 0.00005296 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58705 -0.00194 0.00028 -0.00198 -0.00167 2.58537 R2 2.09789 -0.00295 -0.00036 -0.00054 -0.00090 2.09699 R3 2.64341 0.00082 0.00014 0.00041 0.00057 2.64398 R4 2.02943 -0.00048 0.00001 -0.00072 -0.00071 2.02872 R5 2.65044 -0.00084 -0.00003 -0.00058 -0.00062 2.64982 R6 2.01712 0.00490 -0.00003 0.00397 0.00394 2.02107 R7 4.02109 0.00048 0.01691 -0.04447 -0.02755 3.99353 R8 1.91985 -0.00160 -0.00032 -0.00075 -0.00107 1.91878 R9 2.55808 -0.00119 -0.00027 -0.00030 -0.00060 2.55748 R10 2.54336 -0.00169 0.00029 -0.00180 -0.00152 2.54183 R11 2.82750 0.00019 0.00012 -0.00052 -0.00040 2.82710 R12 2.05896 0.00145 -0.00008 0.00191 0.00183 2.06079 R13 2.06002 0.00108 -0.00011 0.00170 0.00159 2.06160 R14 2.07806 0.00362 0.00003 0.00432 0.00436 2.08241 A1 2.34564 0.00130 -0.00237 0.01521 0.01289 2.35853 A2 1.85782 -0.00034 -0.00051 0.00017 -0.00037 1.85746 A3 2.07972 -0.00097 0.00280 -0.01537 -0.01252 2.06720 A4 2.27008 0.00066 -0.00043 0.00294 0.00250 2.27258 A5 1.86794 0.00020 0.00086 -0.00065 0.00008 1.86802 A6 2.14508 -0.00085 -0.00042 -0.00208 -0.00251 2.14257 A7 2.60936 0.00132 -0.00903 0.04742 0.03840 2.64776 A8 2.20090 -0.00097 0.00046 -0.00294 -0.00249 2.19841 A9 1.90501 0.00024 -0.00088 0.00167 0.00057 1.90558 A10 2.17719 0.00074 0.00043 0.00154 0.00196 2.17914 A11 1.91899 -0.00006 -0.00028 0.00085 0.00046 1.91945 A12 2.17438 -0.00203 0.00163 -0.01094 -0.00929 2.16509 A13 2.18980 0.00209 -0.00138 0.01015 0.00880 2.19860 A14 2.20677 -0.00022 -0.00037 -0.00064 -0.00102 2.20575 A15 2.20168 0.00024 -0.00043 0.00209 0.00165 2.20333 A16 1.87468 -0.00001 0.00080 -0.00123 -0.00065 1.87403 A17 1.90024 -0.00009 -0.00002 -0.00049 -0.00051 1.89973 A18 1.90010 0.00009 -0.00016 0.00189 0.00173 1.90183 A19 1.85100 0.00018 -0.00085 0.00331 0.00246 1.85345 A20 1.93781 0.00005 0.00024 -0.00112 -0.00087 1.93693 A21 1.93428 0.00000 0.00105 -0.00382 -0.00277 1.93151 A22 1.93774 -0.00023 -0.00033 0.00051 0.00018 1.93792 D1 0.00737 0.00019 0.00243 -0.00078 0.00171 0.00908 D2 -3.11961 -0.00066 -0.00205 -0.01669 -0.01871 -3.13833 D3 -3.13739 -0.00026 -0.00302 0.00562 0.00265 -3.13473 D4 0.01881 -0.00110 -0.00749 -0.01029 -0.01776 0.00105 D5 3.06918 -0.00013 -0.00760 0.02775 0.02016 3.08934 D6 -0.06894 0.00035 -0.00156 0.02069 0.01911 -0.04983 D7 -0.00618 0.00037 0.00457 -0.01185 -0.00728 -0.01346 D8 3.13158 0.00045 0.00251 0.00344 0.00586 3.13743 D9 3.13282 0.00001 0.00000 -0.00655 -0.00647 3.12635 D10 -0.01260 0.00009 -0.00206 0.00873 0.00667 -0.00594 D11 3.13039 0.00056 0.00356 0.00817 0.01175 -3.14105 D12 -0.02537 0.00147 0.00800 0.02891 0.03693 0.01155 D13 0.00211 -0.00022 -0.00051 -0.00639 -0.00684 -0.00473 D14 3.12953 0.00069 0.00392 0.01436 0.01834 -3.13532 D15 -3.13099 -0.00064 -0.00294 -0.01469 -0.01770 3.13450 D16 0.02146 -0.00124 -0.00514 -0.03612 -0.04127 -0.01981 D17 -0.00333 0.00024 0.00142 0.00566 0.00709 0.00376 D18 -3.13407 -0.00037 -0.00077 -0.01577 -0.01648 3.13264 D19 -3.14033 -0.00005 -0.00181 0.00849 0.00668 -3.13365 D20 -0.00955 0.00055 0.00038 0.02982 0.03019 0.02064 D21 0.00514 -0.00012 0.00024 -0.00690 -0.00672 -0.00157 D22 3.13592 0.00048 0.00243 0.01442 0.01679 -3.13047 D23 2.11683 -0.00001 -0.00058 -0.00047 -0.00104 2.11579 D24 -2.05152 0.00006 -0.00040 -0.00098 -0.00137 -2.05289 D25 0.03466 -0.00007 -0.00134 0.00246 0.00113 0.03579 D26 -1.02919 0.00007 -0.00295 0.01714 0.01419 -1.01501 D27 1.08565 0.00014 -0.00276 0.01663 0.01386 1.09951 D28 -3.11136 0.00002 -0.00370 0.02007 0.01636 -3.09501 Item Value Threshold Converged? Maximum Force 0.004898 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.055730 0.001800 NO RMS Displacement 0.015129 0.001200 NO Predicted change in Energy=-1.887692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721175 -2.210787 0.020743 2 6 0 3.139843 -0.908554 -0.004933 3 1 0 -0.125252 -0.577332 0.014486 4 1 0 3.225765 -3.198867 0.042439 5 1 0 4.132451 -0.499806 -0.018120 6 1 0 1.969420 0.907537 -0.040457 7 7 0 1.989095 -0.107442 -0.020140 8 7 0 1.322456 -2.176747 0.019254 9 6 0 0.893830 -0.901816 0.010647 10 6 0 0.454863 -3.395379 0.037851 11 1 0 -0.185905 -3.358205 0.919485 12 1 0 -0.139832 -3.421235 -0.876396 13 1 0 1.138156 -4.258363 0.089772 14 17 0 3.180822 -5.309510 0.138091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368120 0.000000 3 H 3.281823 3.281910 0.000000 4 H 1.109678 2.292414 4.254709 0.000000 5 H 2.218258 1.073555 4.258534 2.847925 0.000000 6 H 3.208243 2.160865 2.568171 4.295094 2.580662 7 N 2.227481 1.402224 2.166209 3.330192 2.178975 8 N 1.399133 2.216257 2.157316 2.160521 3.272553 9 C 2.247820 2.246077 1.069502 3.273434 3.263603 10 C 2.557288 3.659952 2.877233 2.777866 4.681040 11 H 3.251987 4.232723 2.925057 3.526201 5.262865 12 H 3.233482 4.222474 2.980213 3.495848 5.246313 13 H 2.589069 3.903453 3.892539 2.341556 4.806683 14 Cl 3.134826 4.403470 5.773986 2.113287 4.905431 6 7 8 9 10 6 H 0.000000 7 N 1.015373 0.000000 8 N 3.151973 2.174393 0.000000 9 C 2.105532 1.353360 1.345081 0.000000 10 C 4.562357 3.628741 1.496037 2.532052 0.000000 11 H 4.874779 4.022559 2.116935 2.832960 1.090524 12 H 4.887331 4.030724 2.118780 2.864049 1.090953 13 H 5.233974 4.238670 2.090948 3.366357 1.101965 14 Cl 6.336486 5.339173 3.644427 4.967327 3.332387 11 12 13 14 11 H 0.000000 12 H 1.797577 0.000000 13 H 1.803287 1.807627 0.000000 14 Cl 3.969007 3.952406 2.297766 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285323 -0.709567 0.017262 2 6 0 -1.441831 -1.440444 0.009472 3 1 0 -2.577610 1.638207 -0.043914 4 1 0 0.797690 -0.951165 0.027171 5 1 0 -1.589822 -2.503710 0.018655 6 1 0 -3.492991 -0.761115 -0.014928 7 7 0 -2.505139 -0.526467 -0.006547 8 7 0 -0.667776 0.636242 0.007229 9 6 0 -2.009056 0.732583 -0.023256 10 6 0 0.295450 1.780899 0.016355 11 1 0 0.125047 2.391784 -0.870791 12 1 0 0.145275 2.363440 0.926449 13 1 0 1.302917 1.334993 -0.006117 14 17 0 2.832027 -0.380099 -0.009429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3864982 1.0637367 0.8609409 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6302531251 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.46D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000006 -0.000065 -0.001800 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=6423727. 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) = -722.666071315 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.003013778 -0.000845593 -0.001185702 2 6 -0.000466735 -0.001420469 -0.000859578 3 1 -0.003132458 0.001152011 -0.000191009 4 1 -0.000948324 0.002181010 0.000111424 5 1 -0.000380916 0.000398075 0.000055726 6 1 0.000646971 -0.001120739 0.000263492 7 7 -0.001176574 0.000615744 0.002085503 8 7 -0.002373759 0.001857869 0.002211624 9 6 0.004500269 -0.001845212 -0.002836391 10 6 -0.000263220 0.001221911 0.000756746 11 1 -0.000670669 0.000084920 0.000653048 12 1 0.000008280 -0.000181138 -0.000523653 13 1 0.001508158 -0.001575928 -0.000551544 14 17 -0.000264801 -0.000522461 0.000010314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500269 RMS 0.001492818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333709 RMS 0.000798813 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.18D-04 DEPred=-1.89D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.2000D+00 3.0897D-01 Trust test= 6.25D-01 RLast= 1.03D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00886 0.01180 0.01345 0.01616 Eigenvalues --- 0.01725 0.01758 0.01806 0.03872 0.05029 Eigenvalues --- 0.06131 0.07662 0.09463 0.15426 0.15999 Eigenvalues --- 0.16011 0.16026 0.16158 0.16628 0.22438 Eigenvalues --- 0.23604 0.24466 0.34414 0.35316 0.35444 Eigenvalues --- 0.36326 0.37166 0.37304 0.37553 0.38637 Eigenvalues --- 0.39655 0.43725 0.47144 0.47746 0.59578 Eigenvalues --- 1.04629 RFO step: Lambda=-1.54819195D-04 EMin= 4.16258537D-03 Quartic linear search produced a step of -0.26971. Iteration 1 RMS(Cart)= 0.00739527 RMS(Int)= 0.00003395 Iteration 2 RMS(Cart)= 0.00004168 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58537 -0.00138 0.00045 -0.00257 -0.00212 2.58326 R2 2.09699 -0.00203 0.00024 -0.00470 -0.00446 2.09253 R3 2.64398 0.00106 -0.00015 0.00294 0.00279 2.64677 R4 2.02872 -0.00020 0.00019 -0.00078 -0.00058 2.02814 R5 2.64982 -0.00020 0.00017 -0.00071 -0.00054 2.64928 R6 2.02107 0.00333 -0.00106 0.00637 0.00531 2.02638 R7 3.99353 0.00053 0.00743 0.02521 0.03264 4.02618 R8 1.91878 -0.00114 0.00029 -0.00271 -0.00242 1.91636 R9 2.55748 -0.00073 0.00016 -0.00171 -0.00155 2.55593 R10 2.54183 -0.00118 0.00041 -0.00246 -0.00206 2.53978 R11 2.82710 0.00003 0.00011 0.00032 0.00043 2.82753 R12 2.06079 0.00092 -0.00049 0.00258 0.00209 2.06288 R13 2.06160 0.00044 -0.00043 0.00167 0.00124 2.06284 R14 2.08241 0.00214 -0.00117 0.00708 0.00590 2.08831 A1 2.35853 0.00099 -0.00348 0.00689 0.00341 2.36193 A2 1.85746 -0.00028 0.00010 -0.00144 -0.00134 1.85611 A3 2.06720 -0.00071 0.00338 -0.00546 -0.00208 2.06512 A4 2.27258 0.00048 -0.00067 0.00329 0.00261 2.27519 A5 1.86802 0.00009 -0.00002 0.00148 0.00148 1.86950 A6 2.14257 -0.00056 0.00068 -0.00475 -0.00408 2.13849 A7 2.64776 -0.00101 -0.01036 0.01353 0.00317 2.65093 A8 2.19841 -0.00072 0.00067 -0.00378 -0.00310 2.19530 A9 1.90558 0.00025 -0.00015 -0.00059 -0.00073 1.90485 A10 2.17914 0.00047 -0.00053 0.00441 0.00389 2.18303 A11 1.91945 0.00004 -0.00012 -0.00023 -0.00036 1.91910 A12 2.16509 -0.00135 0.00251 -0.00681 -0.00430 2.16079 A13 2.19860 0.00131 -0.00237 0.00706 0.00469 2.20329 A14 2.20575 -0.00011 0.00028 -0.00189 -0.00162 2.20412 A15 2.20333 0.00019 -0.00044 0.00097 0.00052 2.20386 A16 1.87403 -0.00007 0.00017 0.00101 0.00118 1.87521 A17 1.89973 0.00027 0.00014 0.00057 0.00071 1.90044 A18 1.90183 -0.00010 -0.00047 0.00013 -0.00033 1.90149 A19 1.85345 -0.00037 -0.00066 0.00029 -0.00037 1.85308 A20 1.93693 0.00006 0.00024 0.00012 0.00036 1.93729 A21 1.93151 0.00039 0.00075 0.00147 0.00222 1.93373 A22 1.93792 -0.00026 -0.00005 -0.00253 -0.00258 1.93534 D1 0.00908 0.00000 -0.00046 0.00010 -0.00037 0.00871 D2 -3.13833 0.00036 0.00505 0.00330 0.00837 -3.12995 D3 -3.13473 -0.00030 -0.00072 -0.00470 -0.00546 -3.14019 D4 0.00105 0.00007 0.00479 -0.00150 0.00329 0.00434 D5 3.08934 -0.00014 -0.00544 -0.00074 -0.00619 3.08315 D6 -0.04983 0.00018 -0.00515 0.00449 -0.00065 -0.05048 D7 -0.01346 0.00060 0.00196 0.00762 0.00958 -0.00388 D8 3.13743 0.00026 -0.00158 0.00458 0.00304 3.14048 D9 3.12635 0.00037 0.00175 0.00379 0.00553 3.13188 D10 -0.00594 0.00003 -0.00180 0.00075 -0.00101 -0.00695 D11 -3.14105 -0.00018 -0.00317 -0.00100 -0.00419 3.13795 D12 0.01155 -0.00071 -0.00996 -0.00503 -0.01499 -0.00343 D13 -0.00473 0.00015 0.00185 0.00194 0.00374 -0.00099 D14 -3.13532 -0.00037 -0.00495 -0.00209 -0.00706 3.14081 D15 3.13450 0.00031 0.00477 0.00223 0.00704 3.14154 D16 -0.01981 0.00107 0.01113 0.00970 0.02083 0.00101 D17 0.00376 -0.00020 -0.00191 -0.00168 -0.00361 0.00015 D18 3.13264 0.00056 0.00444 0.00579 0.01018 -3.14037 D19 -3.13365 -0.00028 -0.00180 -0.00331 -0.00512 -3.13876 D20 0.02064 -0.00104 -0.00814 -0.01073 -0.01888 0.00176 D21 -0.00157 0.00005 0.00181 -0.00029 0.00156 -0.00001 D22 -3.13047 -0.00071 -0.00453 -0.00772 -0.01220 3.14051 D23 2.11579 0.00021 0.00028 0.00123 0.00151 2.11730 D24 -2.05289 0.00039 0.00037 0.00180 0.00217 -2.05072 D25 0.03579 -0.00018 -0.00030 -0.00096 -0.00127 0.03452 D26 -1.01501 -0.00017 -0.00383 -0.00224 -0.00607 -1.02107 D27 1.09951 0.00000 -0.00374 -0.00167 -0.00541 1.09410 D28 -3.09501 -0.00057 -0.00441 -0.00444 -0.00885 -3.10385 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.027959 0.001800 NO RMS Displacement 0.007390 0.001200 NO Predicted change in Energy=-9.628915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720766 -2.209200 0.016296 2 6 0 3.138398 -0.907782 -0.007882 3 1 0 -0.127379 -0.572522 0.001951 4 1 0 3.221443 -3.196613 0.038498 5 1 0 4.129440 -0.495985 -0.018601 6 1 0 1.973144 0.908298 -0.027491 7 7 0 1.988669 -0.105585 -0.013823 8 7 0 1.320605 -2.173920 0.018796 9 6 0 0.893834 -0.899597 0.001892 10 6 0 0.457136 -3.395693 0.041159 11 1 0 -0.183213 -3.359722 0.924513 12 1 0 -0.138739 -3.425378 -0.872987 13 1 0 1.145849 -4.258502 0.090718 14 17 0 3.176935 -5.324305 0.139686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367001 0.000000 3 H 3.284943 3.282955 0.000000 4 H 1.107318 2.290807 4.254620 0.000000 5 H 2.218262 1.073246 4.257557 2.849756 0.000000 6 H 3.206189 2.157857 2.570193 4.291025 2.573267 7 N 2.227571 1.401939 2.167011 3.328201 2.176083 8 N 1.400608 2.215443 2.159031 2.158582 3.272067 9 C 2.247876 2.244600 1.072313 3.270379 3.260747 10 C 2.555857 3.658042 2.883312 2.771467 4.679498 11 H 3.252945 4.232548 2.936447 3.521833 5.262075 12 H 3.232132 4.222123 2.984029 3.489120 5.246777 13 H 2.585641 3.899654 3.900696 2.332043 4.803156 14 Cl 3.150745 4.419156 5.789379 2.130562 4.923921 6 7 8 9 10 6 H 0.000000 7 N 1.014093 0.000000 8 N 3.150875 2.173795 0.000000 9 C 2.105768 1.352541 1.343992 0.000000 10 C 4.563697 3.629522 1.496265 2.534313 0.000000 11 H 4.875672 4.023301 2.118470 2.839625 1.091629 12 H 4.894452 4.035474 2.119223 2.865517 1.091609 13 H 5.233948 4.238867 2.093130 3.369516 1.105088 14 Cl 6.349992 5.354492 3.658621 4.980921 3.335650 11 12 13 14 11 H 0.000000 12 H 1.799249 0.000000 13 H 1.808154 1.809140 0.000000 14 Cl 3.970659 3.952863 2.294264 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290906 -0.710991 0.021412 2 6 0 -1.448050 -1.438736 0.011744 3 1 0 -2.583048 1.641462 -0.032446 4 1 0 0.790097 -0.950766 0.031105 5 1 0 -1.601081 -2.500996 0.018284 6 1 0 -3.496306 -0.761004 -0.029158 7 7 0 -2.510355 -0.524250 -0.013870 8 7 0 -0.672558 0.636542 0.007265 9 6 0 -2.012860 0.733471 -0.015322 10 6 0 0.296746 1.776378 0.013091 11 1 0 0.128963 2.387464 -0.875771 12 1 0 0.150665 2.361232 0.923155 13 1 0 1.304583 1.323504 -0.006675 14 17 0 2.842173 -0.379275 -0.009871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988651 1.0570658 0.8570441 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.3307747004 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000002 0.000192 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=6423727. 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) = -722.666174945 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.001326365 -0.000758989 -0.000649788 2 6 0.000428156 -0.000581709 0.000446858 3 1 -0.001194563 0.000398460 -0.000027920 4 1 -0.000170075 0.001201244 0.000074652 5 1 -0.000007161 0.000168310 0.000073742 6 1 0.000249088 -0.000106348 -0.000040353 7 7 -0.000463629 -0.000406397 -0.000275154 8 7 -0.001306234 0.000714809 0.000395453 9 6 0.001274321 -0.000800039 -0.000004939 10 6 -0.000124908 0.000269531 0.000424102 11 1 -0.000097747 0.000024177 0.000054308 12 1 0.000090499 -0.000143867 -0.000120912 13 1 0.000446865 -0.000381078 -0.000306278 14 17 -0.000450977 0.000401896 -0.000043771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326365 RMS 0.000553675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841029 RMS 0.000458083 Search for a local minimum. Step number 11 out of a maximum of 74 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 6 7 8 9 10 11 DE= -1.04D-04 DEPred=-9.63D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 1.2000D+00 1.6947D-01 Trust test= 1.08D+00 RLast= 5.65D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00414 0.00888 0.01163 0.01345 0.01615 Eigenvalues --- 0.01724 0.01754 0.01805 0.04604 0.05834 Eigenvalues --- 0.06868 0.07754 0.09417 0.14564 0.15961 Eigenvalues --- 0.16004 0.16020 0.16188 0.16741 0.22022 Eigenvalues --- 0.23568 0.24601 0.32881 0.34684 0.35430 Eigenvalues --- 0.35889 0.36740 0.37233 0.37387 0.38617 Eigenvalues --- 0.39058 0.42841 0.46992 0.47489 0.57803 Eigenvalues --- 1.05388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.17615737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01925 -0.01925 Iteration 1 RMS(Cart)= 0.00407485 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58326 -0.00071 -0.00004 -0.00135 -0.00139 2.58187 R2 2.09253 -0.00171 -0.00009 -0.00449 -0.00457 2.08796 R3 2.64677 0.00066 0.00005 0.00343 0.00348 2.65025 R4 2.02814 0.00006 -0.00001 0.00013 0.00012 2.02826 R5 2.64928 0.00021 -0.00001 0.00052 0.00051 2.64979 R6 2.02638 0.00126 0.00010 0.00325 0.00336 2.02973 R7 4.02618 -0.00039 0.00063 -0.00561 -0.00498 4.02120 R8 1.91636 -0.00011 -0.00005 -0.00038 -0.00043 1.91593 R9 2.55593 0.00009 -0.00003 -0.00043 -0.00046 2.55547 R10 2.53978 -0.00068 -0.00004 -0.00157 -0.00161 2.53817 R11 2.82753 0.00001 0.00001 0.00029 0.00029 2.82782 R12 2.06288 0.00010 0.00004 0.00042 0.00046 2.06334 R13 2.06284 0.00006 0.00002 0.00030 0.00032 2.06317 R14 2.08831 0.00056 0.00011 0.00235 0.00246 2.09078 A1 2.36193 0.00061 0.00007 -0.00259 -0.00253 2.35941 A2 1.85611 0.00026 -0.00003 -0.00014 -0.00018 1.85594 A3 2.06512 -0.00088 -0.00004 0.00271 0.00266 2.06778 A4 2.27519 0.00038 0.00005 0.00199 0.00204 2.27723 A5 1.86950 -0.00043 0.00003 -0.00032 -0.00029 1.86921 A6 2.13849 0.00006 -0.00008 -0.00167 -0.00175 2.13674 A7 2.65093 -0.00184 0.00006 -0.00700 -0.00694 2.64400 A8 2.19530 -0.00045 -0.00006 -0.00261 -0.00267 2.19263 A9 1.90485 0.00043 -0.00001 0.00075 0.00073 1.90558 A10 2.18303 0.00002 0.00007 0.00187 0.00194 2.18497 A11 1.91910 0.00001 -0.00001 -0.00039 -0.00040 1.91870 A12 2.16079 -0.00075 -0.00008 -0.00024 -0.00032 2.16047 A13 2.20329 0.00074 0.00009 0.00063 0.00072 2.20402 A14 2.20412 0.00012 -0.00003 -0.00025 -0.00028 2.20385 A15 2.20386 0.00015 0.00001 0.00012 0.00013 2.20399 A16 1.87521 -0.00027 0.00002 0.00013 0.00015 1.87535 A17 1.90044 0.00011 0.00001 0.00080 0.00081 1.90125 A18 1.90149 0.00004 -0.00001 -0.00016 -0.00017 1.90132 A19 1.85308 -0.00022 -0.00001 -0.00225 -0.00226 1.85082 A20 1.93729 0.00003 0.00001 0.00096 0.00097 1.93826 A21 1.93373 0.00019 0.00004 0.00277 0.00281 1.93654 A22 1.93534 -0.00016 -0.00005 -0.00225 -0.00230 1.93304 D1 0.00871 0.00006 -0.00001 0.00180 0.00179 0.01050 D2 -3.12995 -0.00006 0.00016 -0.00036 -0.00020 -3.13015 D3 -3.14019 -0.00010 -0.00010 -0.00337 -0.00347 3.13953 D4 0.00434 -0.00022 0.00006 -0.00553 -0.00547 -0.00113 D5 3.08315 -0.00004 -0.00012 0.00792 0.00780 3.09096 D6 -0.05048 0.00013 -0.00001 0.01358 0.01356 -0.03692 D7 -0.00388 0.00018 0.00018 0.00548 0.00566 0.00178 D8 3.14048 0.00011 0.00006 0.00216 0.00222 -3.14049 D9 3.13188 0.00005 0.00011 0.00132 0.00142 3.13330 D10 -0.00695 -0.00001 -0.00002 -0.00200 -0.00202 -0.00897 D11 3.13795 0.00010 -0.00008 0.00283 0.00276 3.14071 D12 -0.00343 0.00020 -0.00029 0.00384 0.00356 0.00013 D13 -0.00099 -0.00001 0.00007 0.00087 0.00095 -0.00004 D14 3.14081 0.00009 -0.00014 0.00188 0.00175 -3.14062 D15 3.14154 -0.00007 0.00014 -0.00024 -0.00011 3.14143 D16 0.00101 -0.00009 0.00040 -0.00044 -0.00003 0.00098 D17 0.00015 0.00003 -0.00007 0.00076 0.00069 0.00085 D18 -3.14037 0.00001 0.00020 0.00057 0.00076 -3.13960 D19 -3.13876 -0.00008 -0.00010 -0.00330 -0.00340 3.14102 D20 0.00176 -0.00006 -0.00036 -0.00311 -0.00347 -0.00171 D21 -0.00001 -0.00001 0.00003 0.00011 0.00014 0.00013 D22 3.14051 0.00001 -0.00023 0.00031 0.00007 3.14058 D23 2.11730 0.00002 0.00003 -0.00084 -0.00081 2.11649 D24 -2.05072 0.00015 0.00004 0.00072 0.00077 -2.04995 D25 0.03452 -0.00014 -0.00002 -0.00327 -0.00330 0.03122 D26 -1.02107 -0.00006 -0.00012 -0.00470 -0.00482 -1.02589 D27 1.09410 0.00007 -0.00010 -0.00314 -0.00325 1.09085 D28 -3.10385 -0.00022 -0.00017 -0.00714 -0.00731 -3.11116 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.013876 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-2.089022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721901 -2.209641 0.016452 2 6 0 3.139125 -0.908821 -0.005305 3 1 0 -0.128791 -0.572461 -0.002934 4 1 0 3.224091 -3.193539 0.039963 5 1 0 4.129327 -0.494785 -0.013409 6 1 0 1.975529 0.906618 -0.030979 7 7 0 1.988801 -0.107045 -0.015523 8 7 0 1.319903 -2.174246 0.020584 9 6 0 0.893939 -0.900610 -0.000183 10 6 0 0.456705 -3.396382 0.043976 11 1 0 -0.182542 -3.361744 0.928481 12 1 0 -0.139672 -3.426500 -0.870033 13 1 0 1.148560 -4.258580 0.089290 14 17 0 3.170010 -5.318770 0.132344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366266 0.000000 3 H 3.287428 3.285182 0.000000 4 H 1.104899 2.286746 4.256020 0.000000 5 H 2.218664 1.073309 4.258840 2.847029 0.000000 6 H 3.204745 2.156486 2.572281 4.286633 2.569646 7 N 2.226964 1.402210 2.168172 3.324975 2.175361 8 N 1.402452 2.216199 2.159857 2.159923 3.273318 9 C 2.248396 2.245206 1.074089 3.269364 3.260767 10 C 2.557386 3.658656 2.884360 2.774812 4.680888 11 H 3.254985 4.233469 2.941177 3.524614 5.262967 12 H 3.233450 4.223384 2.982870 3.492458 5.249105 13 H 2.584348 3.897715 3.902256 2.333360 4.802257 14 Cl 3.143392 4.412205 5.781681 2.127925 4.920606 6 7 8 9 10 6 H 0.000000 7 N 1.013868 0.000000 8 N 3.150274 2.173027 0.000000 9 C 2.106385 1.352295 1.343140 0.000000 10 C 4.563798 3.629131 1.496421 2.534167 0.000000 11 H 4.878191 4.024790 2.119379 2.842254 1.091873 12 H 4.894282 4.034769 2.119362 2.864457 1.091780 13 H 5.232362 4.237007 2.092493 3.368798 1.106391 14 Cl 6.341050 5.345951 3.650126 4.971740 3.326471 11 12 13 14 11 H 0.000000 12 H 1.800190 0.000000 13 H 1.811184 1.808922 0.000000 14 Cl 3.962750 3.942009 2.283006 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289944 -0.712920 0.019501 2 6 0 -1.447793 -1.438139 0.008261 3 1 0 -2.579389 1.645823 -0.024701 4 1 0 0.787665 -0.956878 0.026295 5 1 0 -1.604930 -2.499878 0.011466 6 1 0 -3.494078 -0.758334 -0.023524 7 7 0 -2.508424 -0.521144 -0.011056 8 7 0 -0.669831 0.637025 0.005236 9 6 0 -2.009238 0.735643 -0.011758 10 6 0 0.301869 1.775029 0.009766 11 1 0 0.135644 2.386366 -0.879516 12 1 0 0.158193 2.360004 0.920340 13 1 0 1.308971 1.317255 -0.007336 14 17 0 2.835667 -0.380188 -0.008053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002942 1.0607148 0.8594779 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5392516004 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000008 0.000532 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666195016 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000096595 0.000223689 0.000254240 2 6 0.000019690 -0.000064082 -0.000085762 3 1 0.000040711 -0.000011706 0.000011154 4 1 -0.000004476 0.000127482 0.000000332 5 1 0.000015928 -0.000018978 -0.000011060 6 1 -0.000030912 0.000071696 -0.000020356 7 7 -0.000026038 0.000012772 -0.000060006 8 7 -0.000207501 -0.000020023 -0.000217196 9 6 0.000021021 0.000006208 0.000161494 10 6 0.000317249 -0.000126913 0.000078372 11 1 0.000105920 -0.000028189 -0.000091588 12 1 0.000006177 -0.000028029 0.000017954 13 1 -0.000208316 0.000011220 -0.000028102 14 17 -0.000146049 -0.000155147 -0.000009477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317249 RMS 0.000110967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567182 RMS 0.000131542 Search for a local minimum. Step number 12 out of a maximum of 74 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 6 7 8 9 10 11 12 DE= -2.01D-05 DEPred=-2.09D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.2000D+00 7.7276D-02 Trust test= 9.61D-01 RLast= 2.58D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00399 0.00889 0.01341 0.01388 0.01617 Eigenvalues --- 0.01721 0.01758 0.01805 0.05014 0.05808 Eigenvalues --- 0.06580 0.07714 0.09355 0.14695 0.15922 Eigenvalues --- 0.16004 0.16023 0.16328 0.16914 0.21863 Eigenvalues --- 0.23638 0.24608 0.33610 0.34970 0.35429 Eigenvalues --- 0.35730 0.36823 0.37226 0.37523 0.38429 Eigenvalues --- 0.39056 0.42453 0.46985 0.47286 0.58172 Eigenvalues --- 0.99514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-7.07185474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10602 0.08744 -0.19346 Iteration 1 RMS(Cart)= 0.00233303 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58187 -0.00006 -0.00056 0.00036 -0.00019 2.58168 R2 2.08796 -0.00004 -0.00135 0.00023 -0.00111 2.08684 R3 2.65025 -0.00013 0.00091 -0.00057 0.00033 2.65058 R4 2.02826 0.00001 -0.00010 0.00017 0.00007 2.02833 R5 2.64979 0.00011 -0.00005 0.00018 0.00013 2.64992 R6 2.02973 -0.00004 0.00138 -0.00113 0.00025 2.02999 R7 4.02120 0.00016 0.00579 0.00805 0.01384 4.03504 R8 1.91593 0.00007 -0.00051 0.00083 0.00031 1.91625 R9 2.55547 0.00007 -0.00035 0.00048 0.00013 2.55559 R10 2.53817 0.00000 -0.00057 0.00040 -0.00017 2.53800 R11 2.82782 0.00001 0.00011 -0.00016 -0.00004 2.82778 R12 2.06334 -0.00014 0.00045 -0.00070 -0.00025 2.06309 R13 2.06317 -0.00002 0.00027 -0.00029 -0.00002 2.06315 R14 2.09078 -0.00014 0.00140 -0.00139 0.00002 2.09079 A1 2.35941 0.00037 0.00039 -0.00105 -0.00066 2.35874 A2 1.85594 0.00013 -0.00028 0.00064 0.00036 1.85629 A3 2.06778 -0.00050 -0.00012 0.00045 0.00032 2.06810 A4 2.27723 0.00002 0.00072 -0.00062 0.00010 2.27733 A5 1.86921 -0.00008 0.00025 -0.00059 -0.00034 1.86887 A6 2.13674 0.00006 -0.00097 0.00122 0.00024 2.13699 A7 2.64400 -0.00057 -0.00012 -0.00389 -0.00401 2.63999 A8 2.19263 0.00004 -0.00088 0.00073 -0.00015 2.19248 A9 1.90558 -0.00003 -0.00006 0.00029 0.00022 1.90580 A10 2.18497 -0.00002 0.00096 -0.00102 -0.00007 2.18490 A11 1.91870 -0.00002 -0.00011 -0.00011 -0.00024 1.91846 A12 2.16047 -0.00025 -0.00087 0.00094 0.00007 2.16054 A13 2.20402 0.00028 0.00099 -0.00082 0.00016 2.20418 A14 2.20385 0.00000 -0.00034 0.00038 0.00003 2.20388 A15 2.20399 0.00000 0.00012 -0.00015 -0.00004 2.20395 A16 1.87535 0.00000 0.00024 -0.00022 0.00001 1.87536 A17 1.90125 -0.00003 0.00022 -0.00026 -0.00004 1.90121 A18 1.90132 0.00001 -0.00008 -0.00002 -0.00010 1.90122 A19 1.85082 0.00024 -0.00031 0.00134 0.00103 1.85185 A20 1.93826 -0.00001 0.00017 -0.00015 0.00002 1.93828 A21 1.93654 -0.00009 0.00073 -0.00090 -0.00017 1.93637 A22 1.93304 -0.00010 -0.00074 0.00006 -0.00068 1.93235 D1 0.01050 -0.00002 0.00012 -0.00114 -0.00102 0.00948 D2 -3.13015 -0.00001 0.00160 -0.00262 -0.00102 -3.13117 D3 3.13953 0.00004 -0.00142 0.00237 0.00094 3.14047 D4 -0.00113 0.00005 0.00006 0.00088 0.00094 -0.00019 D5 3.09096 0.00005 -0.00037 0.00715 0.00678 3.09773 D6 -0.03692 -0.00001 0.00131 0.00332 0.00464 -0.03228 D7 0.00178 -0.00008 0.00245 -0.00401 -0.00156 0.00022 D8 -3.14049 -0.00005 0.00082 -0.00188 -0.00105 -3.14153 D9 3.13330 -0.00003 0.00122 -0.00122 0.00000 3.13330 D10 -0.00897 0.00000 -0.00041 0.00092 0.00052 -0.00845 D11 3.14071 -0.00001 -0.00052 0.00059 0.00007 3.14078 D12 0.00013 0.00000 -0.00252 0.00249 -0.00003 0.00010 D13 -0.00004 0.00000 0.00082 -0.00075 0.00007 0.00003 D14 -3.14062 0.00001 -0.00118 0.00115 -0.00003 -3.14065 D15 3.14143 0.00000 0.00135 -0.00113 0.00022 -3.14153 D16 0.00098 -0.00005 0.00403 -0.00497 -0.00094 0.00004 D17 0.00085 0.00001 -0.00062 0.00075 0.00012 0.00097 D18 -3.13960 -0.00005 0.00205 -0.00308 -0.00104 -3.14064 D19 3.14102 0.00003 -0.00135 0.00174 0.00038 3.14141 D20 -0.00171 0.00008 -0.00402 0.00557 0.00155 -0.00016 D21 0.00013 0.00000 0.00032 -0.00047 -0.00015 -0.00002 D22 3.14058 0.00005 -0.00235 0.00336 0.00102 -3.14159 D23 2.11649 -0.00002 0.00021 -0.00199 -0.00179 2.11470 D24 -2.04995 -0.00005 0.00050 -0.00235 -0.00185 -2.05180 D25 0.03122 -0.00003 -0.00060 -0.00154 -0.00214 0.02908 D26 -1.02589 0.00001 -0.00169 0.00050 -0.00119 -1.02708 D27 1.09085 -0.00001 -0.00139 0.00014 -0.00125 1.08960 D28 -3.11116 0.00000 -0.00249 0.00095 -0.00154 -3.11270 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010427 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-3.374728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722550 -2.208455 0.018304 2 6 0 3.139345 -0.907631 -0.004966 3 1 0 -0.129139 -0.572927 -0.003325 4 1 0 3.225430 -3.191330 0.042177 5 1 0 4.129412 -0.493191 -0.013528 6 1 0 1.974667 0.907227 -0.032864 7 7 0 1.988446 -0.106575 -0.016157 8 7 0 1.320347 -2.174000 0.021093 9 6 0 0.893873 -0.900634 0.000046 10 6 0 0.457877 -3.396630 0.044175 11 1 0 -0.180843 -3.362873 0.928933 12 1 0 -0.138945 -3.426400 -0.869543 13 1 0 1.149375 -4.259189 0.088236 14 17 0 3.164493 -5.323896 0.130141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366164 0.000000 3 H 3.287484 3.285576 0.000000 4 H 1.104310 2.285807 4.255729 0.000000 5 H 2.218650 1.073344 4.259310 2.846092 0.000000 6 H 3.204594 2.156609 2.572495 4.285814 2.569916 7 N 2.226656 1.402278 2.168367 3.324040 2.175595 8 N 1.402629 2.216556 2.159871 2.159801 3.273708 9 C 2.248286 2.245488 1.074224 3.268825 3.261121 10 C 2.557571 3.658934 2.884466 2.775157 4.681181 11 H 3.254476 4.233678 2.942036 3.523983 5.263232 12 H 3.234164 4.223609 2.982070 3.493639 5.249320 13 H 2.585590 3.898924 3.902757 2.335047 4.803511 14 Cl 3.148618 4.418403 5.782519 2.135250 4.928228 6 7 8 9 10 6 H 0.000000 7 N 1.014034 0.000000 8 N 3.150398 2.173014 0.000000 9 C 2.106552 1.352362 1.343051 0.000000 10 C 4.563965 3.629152 1.496399 2.534174 0.000000 11 H 4.879040 4.025231 2.119236 2.842616 1.091742 12 H 4.893641 4.034266 2.119263 2.863983 1.091771 13 H 5.233319 4.237823 2.093264 3.369415 1.106400 14 Cl 6.345798 5.350227 3.651658 4.973720 3.323780 11 12 13 14 11 H 0.000000 12 H 1.800085 0.000000 13 H 1.810977 1.808494 0.000000 14 Cl 3.959161 3.938599 2.279485 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292908 -0.714794 0.017231 2 6 0 -1.452234 -1.437483 0.007861 3 1 0 -2.576768 1.649500 -0.023338 4 1 0 0.783443 -0.961640 0.023149 5 1 0 -1.611745 -2.498902 0.011397 6 1 0 -3.497053 -0.752748 -0.020724 7 7 0 -2.510669 -0.517817 -0.009871 8 7 0 -0.669513 0.636272 0.004719 9 6 0 -2.008616 0.737899 -0.011415 10 6 0 0.304913 1.771914 0.009365 11 1 0 0.140424 2.383410 -0.879970 12 1 0 0.162246 2.357344 0.919795 13 1 0 1.311398 1.312740 -0.006974 14 17 0 2.837788 -0.380242 -0.007384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4070823 1.0590053 0.8586056 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4731942974 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000005 0.000426 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666197877 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000013549 0.000078783 0.000104064 2 6 -0.000109146 -0.000030392 -0.000034724 3 1 0.000137412 -0.000037750 0.000008479 4 1 -0.000030059 -0.000113868 -0.000016500 5 1 -0.000016952 -0.000018821 0.000005620 6 1 -0.000032433 -0.000069708 -0.000000969 7 7 -0.000015050 0.000214701 -0.000010400 8 7 0.000010513 -0.000107247 -0.000016952 9 6 0.000023976 0.000055910 -0.000024880 10 6 0.000161759 -0.000112776 0.000007306 11 1 0.000045078 -0.000016402 -0.000021134 12 1 -0.000020556 0.000018246 0.000009994 13 1 -0.000083898 0.000037929 0.000002602 14 17 -0.000084191 0.000101395 -0.000012507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214701 RMS 0.000069620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348737 RMS 0.000084182 Search for a local minimum. Step number 13 out of a maximum of 74 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 6 7 8 9 10 11 12 13 DE= -2.86D-06 DEPred=-3.37D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.2000D+00 5.2749D-02 Trust test= 8.48D-01 RLast= 1.76D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00385 0.00858 0.01328 0.01593 0.01714 Eigenvalues --- 0.01744 0.01803 0.02051 0.05005 0.05823 Eigenvalues --- 0.07217 0.07809 0.09347 0.14718 0.15916 Eigenvalues --- 0.16002 0.16031 0.16286 0.16912 0.21911 Eigenvalues --- 0.23654 0.24415 0.34101 0.34933 0.35425 Eigenvalues --- 0.35765 0.37130 0.37200 0.37485 0.38264 Eigenvalues --- 0.39090 0.42909 0.47094 0.48185 0.58411 Eigenvalues --- 0.88638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.16442709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10666 0.03400 -0.14068 0.00001 Iteration 1 RMS(Cart)= 0.00106262 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58168 0.00000 -0.00022 0.00021 -0.00001 2.58167 R2 2.08684 -0.00004 -0.00076 0.00066 -0.00010 2.08674 R3 2.65058 -0.00020 0.00053 -0.00063 -0.00011 2.65048 R4 2.02833 -0.00002 0.00002 -0.00007 -0.00005 2.02828 R5 2.64992 0.00003 0.00009 0.00000 0.00008 2.65000 R6 2.02999 -0.00014 0.00050 -0.00058 -0.00008 2.02991 R7 4.03504 -0.00010 0.00078 -0.00144 -0.00066 4.03438 R8 1.91625 -0.00007 -0.00003 -0.00009 -0.00011 1.91613 R9 2.55559 -0.00002 -0.00005 -0.00004 -0.00009 2.55550 R10 2.53800 0.00005 -0.00024 0.00030 0.00005 2.53805 R11 2.82778 0.00000 0.00004 -0.00011 -0.00007 2.82771 R12 2.06309 -0.00004 0.00004 -0.00016 -0.00012 2.06297 R13 2.06315 0.00000 0.00004 -0.00003 0.00002 2.06316 R14 2.09079 -0.00008 0.00035 -0.00057 -0.00022 2.09057 A1 2.35874 0.00027 -0.00043 0.00068 0.00025 2.35899 A2 1.85629 0.00004 0.00001 -0.00006 -0.00005 1.85624 A3 2.06810 -0.00031 0.00041 -0.00060 -0.00019 2.06792 A4 2.27733 -0.00002 0.00030 -0.00045 -0.00016 2.27718 A5 1.86887 0.00003 -0.00008 0.00033 0.00025 1.86911 A6 2.13699 0.00000 -0.00022 0.00013 -0.00009 2.13689 A7 2.63999 -0.00035 -0.00140 0.00059 -0.00082 2.63917 A8 2.19248 0.00009 -0.00039 0.00072 0.00033 2.19281 A9 1.90580 -0.00011 0.00013 -0.00051 -0.00039 1.90541 A10 2.18490 0.00002 0.00027 -0.00021 0.00006 2.18496 A11 1.91846 -0.00003 -0.00008 -0.00007 -0.00015 1.91831 A12 2.16054 -0.00012 -0.00004 0.00006 0.00002 2.16056 A13 2.20418 0.00015 0.00012 0.00001 0.00013 2.20432 A14 2.20388 -0.00004 -0.00004 -0.00016 -0.00020 2.20368 A15 2.20395 -0.00003 0.00001 -0.00016 -0.00014 2.20380 A16 1.87536 0.00007 0.00002 0.00032 0.00034 1.87570 A17 1.90121 -0.00001 0.00011 -0.00018 -0.00007 1.90114 A18 1.90122 -0.00001 -0.00003 -0.00007 -0.00010 1.90112 A19 1.85185 0.00007 -0.00021 0.00063 0.00042 1.85227 A20 1.93828 0.00000 0.00014 -0.00015 -0.00001 1.93827 A21 1.93637 -0.00003 0.00038 -0.00046 -0.00008 1.93629 A22 1.93235 -0.00001 -0.00040 0.00026 -0.00013 1.93222 D1 0.00948 -0.00001 0.00014 -0.00125 -0.00111 0.00837 D2 -3.13117 -0.00001 -0.00014 -0.00103 -0.00116 -3.13234 D3 3.14047 0.00000 -0.00039 0.00057 0.00018 3.14065 D4 -0.00019 0.00001 -0.00067 0.00079 0.00012 -0.00006 D5 3.09773 0.00002 0.00182 0.00081 0.00263 3.10036 D6 -0.03228 0.00000 0.00240 -0.00118 0.00122 -0.03106 D7 0.00022 -0.00001 0.00063 -0.00081 -0.00018 0.00005 D8 -3.14153 -0.00001 0.00020 -0.00055 -0.00035 3.14130 D9 3.13330 0.00001 0.00020 0.00066 0.00086 3.13416 D10 -0.00845 0.00001 -0.00023 0.00092 0.00069 -0.00777 D11 3.14078 0.00000 0.00040 -0.00035 0.00005 3.14082 D12 0.00010 0.00000 0.00050 -0.00053 -0.00003 0.00006 D13 0.00003 0.00000 0.00014 -0.00015 0.00000 0.00002 D14 -3.14065 0.00000 0.00024 -0.00033 -0.00008 -3.14074 D15 -3.14153 0.00000 0.00001 -0.00002 -0.00001 -3.14154 D16 0.00004 0.00000 -0.00011 0.00003 -0.00007 -0.00003 D17 0.00097 0.00000 0.00011 -0.00020 -0.00009 0.00088 D18 -3.14064 0.00000 0.00000 -0.00015 -0.00015 -3.14080 D19 3.14141 0.00001 -0.00044 0.00053 0.00009 3.14150 D20 -0.00016 0.00001 -0.00032 0.00048 0.00015 -0.00001 D21 -0.00002 0.00000 0.00000 0.00027 0.00027 0.00026 D22 -3.14159 0.00001 0.00012 0.00022 0.00033 -3.14125 D23 2.11470 -0.00002 -0.00030 -0.00184 -0.00214 2.11256 D24 -2.05180 -0.00003 -0.00009 -0.00217 -0.00226 -2.05406 D25 0.02908 -0.00001 -0.00069 -0.00155 -0.00224 0.02684 D26 -1.02708 -0.00001 -0.00080 -0.00154 -0.00234 -1.02942 D27 1.08960 -0.00003 -0.00059 -0.00187 -0.00246 1.08714 D28 -3.11270 0.00000 -0.00119 -0.00125 -0.00244 -3.11514 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-5.774240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722737 -2.208369 0.019408 2 6 0 3.139282 -0.907479 -0.004459 3 1 0 -0.128897 -0.573188 -0.004386 4 1 0 3.225541 -3.191226 0.043157 5 1 0 4.129312 -0.493011 -0.012905 6 1 0 1.974338 0.907380 -0.033939 7 7 0 1.988392 -0.106348 -0.016593 8 7 0 1.320586 -2.174123 0.021441 9 6 0 0.894118 -0.900738 -0.000409 10 6 0 0.458283 -3.396827 0.044399 11 1 0 -0.179296 -3.363914 0.929933 12 1 0 -0.139694 -3.425623 -0.868605 13 1 0 1.149484 -4.259564 0.086689 14 17 0 3.162703 -5.323474 0.128994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366161 0.000000 3 H 3.287279 3.285232 0.000000 4 H 1.104257 2.285872 4.255425 0.000000 5 H 2.218547 1.073319 4.258972 2.846104 0.000000 6 H 3.204815 2.156774 2.572266 4.286027 2.570107 7 N 2.226893 1.402321 2.168179 3.324241 2.175559 8 N 1.402572 2.216465 2.159782 2.159590 3.273570 9 C 2.248142 2.245178 1.074181 3.268604 3.260809 10 C 2.557501 3.658825 2.884459 2.774886 4.681013 11 H 3.253634 4.233216 2.943407 3.522657 5.262616 12 H 3.234778 4.223681 2.980499 3.494433 5.249461 13 H 2.585934 3.899241 3.902810 2.335220 4.803771 14 Cl 3.147928 4.418073 5.780799 2.134899 4.928269 6 7 8 9 10 6 H 0.000000 7 N 1.013974 0.000000 8 N 3.150574 2.173270 0.000000 9 C 2.106487 1.352314 1.343079 0.000000 10 C 4.564072 3.629353 1.496362 2.534250 0.000000 11 H 4.879665 4.025731 2.119105 2.843411 1.091678 12 H 4.892924 4.033889 2.119163 2.863141 1.091780 13 H 5.233760 4.238353 2.093466 3.369646 1.106283 14 Cl 6.345257 5.349635 3.650120 4.972305 3.321597 11 12 13 14 11 H 0.000000 12 H 1.800032 0.000000 13 H 1.810776 1.808321 0.000000 14 Cl 3.956050 3.937368 2.277442 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293090 -0.715179 0.015999 2 6 0 -1.452951 -1.437014 0.007431 3 1 0 -2.575387 1.650382 -0.022031 4 1 0 0.783089 -0.962539 0.021857 5 1 0 -1.613069 -2.498317 0.010893 6 1 0 -3.497513 -0.750915 -0.019229 7 7 0 -2.510987 -0.516803 -0.009188 8 7 0 -0.668772 0.636092 0.004297 9 6 0 -2.007861 0.738433 -0.010806 10 6 0 0.306380 1.771062 0.008886 11 1 0 0.143186 2.381735 -0.881174 12 1 0 0.162980 2.357462 0.918586 13 1 0 1.312664 1.311672 -0.005848 14 17 0 2.836911 -0.380489 -0.006933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094194 1.0593641 0.8589255 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5092210174 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000007 0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666198581 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000010394 0.000141184 0.000050786 2 6 -0.000003473 0.000017686 -0.000023116 3 1 0.000099935 -0.000034629 0.000006129 4 1 -0.000004445 -0.000109780 0.000007708 5 1 0.000003404 -0.000008843 0.000005375 6 1 -0.000015885 -0.000026876 0.000001524 7 7 0.000022815 -0.000015077 0.000001776 8 7 0.000035392 -0.000026517 -0.000009489 9 6 -0.000125460 0.000036774 -0.000033289 10 6 0.000025625 -0.000037827 -0.000054691 11 1 0.000013239 -0.000021295 0.000013672 12 1 -0.000034008 0.000031129 0.000015051 13 1 -0.000010902 0.000027115 0.000034192 14 17 -0.000016632 0.000026958 -0.000015627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141184 RMS 0.000043765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105661 RMS 0.000027867 Search for a local minimum. Step number 14 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 DE= -7.04D-07 DEPred=-5.77D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.86D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00270 0.00722 0.01338 0.01580 0.01711 Eigenvalues --- 0.01745 0.01800 0.02032 0.05011 0.05825 Eigenvalues --- 0.07152 0.07798 0.09705 0.14794 0.15972 Eigenvalues --- 0.15997 0.16028 0.16550 0.17312 0.21977 Eigenvalues --- 0.23612 0.28226 0.33999 0.35145 0.35464 Eigenvalues --- 0.35482 0.36795 0.37236 0.37528 0.38560 Eigenvalues --- 0.39490 0.42977 0.47799 0.48932 0.57593 Eigenvalues --- 0.90195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-7.41743861D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39635 -1.25670 -0.06395 -0.08890 0.01320 Iteration 1 RMS(Cart)= 0.00170204 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58167 -0.00001 -0.00011 0.00007 -0.00004 2.58163 R2 2.08674 0.00006 -0.00058 0.00070 0.00012 2.08686 R3 2.65048 -0.00003 0.00012 -0.00009 0.00003 2.65051 R4 2.02828 0.00000 -0.00004 0.00003 -0.00001 2.02827 R5 2.65000 0.00000 0.00018 -0.00010 0.00008 2.65008 R6 2.02991 -0.00011 0.00011 -0.00031 -0.00021 2.02970 R7 4.03438 -0.00003 0.00020 -0.00040 -0.00020 4.03417 R8 1.91613 -0.00003 -0.00011 0.00006 -0.00005 1.91608 R9 2.55550 0.00000 -0.00012 0.00011 -0.00002 2.55549 R10 2.53805 -0.00002 -0.00004 0.00003 -0.00002 2.53803 R11 2.82771 0.00000 -0.00009 0.00000 -0.00009 2.82762 R12 2.06297 0.00000 -0.00020 0.00014 -0.00006 2.06291 R13 2.06316 0.00001 0.00003 -0.00002 0.00001 2.06318 R14 2.09057 -0.00003 -0.00020 -0.00002 -0.00022 2.09035 A1 2.35899 0.00008 0.00002 0.00042 0.00044 2.35943 A2 1.85624 0.00002 -0.00002 0.00006 0.00004 1.85629 A3 2.06792 -0.00010 0.00001 -0.00049 -0.00048 2.06744 A4 2.27718 0.00000 -0.00008 0.00001 -0.00007 2.27711 A5 1.86911 -0.00003 0.00026 -0.00028 -0.00003 1.86909 A6 2.13689 0.00002 -0.00017 0.00027 0.00009 2.13699 A7 2.63917 -0.00007 -0.00227 0.00203 -0.00024 2.63893 A8 2.19281 0.00001 0.00028 -0.00009 0.00018 2.19300 A9 1.90541 0.00002 -0.00044 0.00042 -0.00002 1.90539 A10 2.18496 -0.00003 0.00017 -0.00033 -0.00016 2.18480 A11 1.91831 0.00000 -0.00027 0.00023 -0.00004 1.91827 A12 2.16056 0.00000 0.00007 -0.00002 0.00005 2.16061 A13 2.20432 0.00000 0.00020 -0.00021 -0.00001 2.20431 A14 2.20368 0.00001 -0.00027 0.00024 -0.00003 2.20365 A15 2.20380 0.00001 -0.00020 0.00019 -0.00002 2.20379 A16 1.87570 -0.00002 0.00047 -0.00043 0.00004 1.87574 A17 1.90114 0.00001 -0.00005 0.00006 0.00001 1.90115 A18 1.90112 0.00000 -0.00016 0.00017 0.00000 1.90112 A19 1.85227 -0.00001 0.00056 -0.00045 0.00011 1.85238 A20 1.93827 -0.00001 0.00005 -0.00012 -0.00007 1.93820 A21 1.93629 -0.00002 0.00004 -0.00023 -0.00019 1.93610 A22 1.93222 0.00004 -0.00042 0.00057 0.00014 1.93236 D1 0.00837 -0.00001 -0.00155 0.00015 -0.00140 0.00698 D2 -3.13234 -0.00001 -0.00189 0.00057 -0.00133 -3.13367 D3 3.14065 0.00000 0.00019 -0.00009 0.00011 3.14075 D4 -0.00006 0.00000 -0.00015 0.00033 0.00018 0.00011 D5 3.10036 0.00002 0.00529 0.00083 0.00612 3.10649 D6 -0.03106 0.00001 0.00339 0.00109 0.00448 -0.02657 D7 0.00005 0.00000 -0.00016 -0.00009 -0.00025 -0.00020 D8 3.14130 0.00000 -0.00051 0.00035 -0.00015 3.14115 D9 3.13416 0.00001 0.00124 -0.00028 0.00096 3.13512 D10 -0.00777 0.00001 0.00089 0.00017 0.00106 -0.00671 D11 3.14082 0.00000 0.00034 -0.00039 -0.00005 3.14077 D12 0.00006 0.00000 0.00042 -0.00046 -0.00005 0.00001 D13 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 D14 -3.14074 0.00000 0.00010 -0.00009 0.00002 -3.14072 D15 -3.14154 0.00000 -0.00009 -0.00007 -0.00016 3.14148 D16 -0.00003 0.00000 -0.00051 0.00041 -0.00011 -0.00014 D17 0.00088 0.00000 -0.00001 -0.00014 -0.00015 0.00072 D18 -3.14080 0.00000 -0.00044 0.00033 -0.00010 -3.14090 D19 3.14150 0.00000 0.00000 0.00028 0.00027 -3.14141 D20 -0.00001 0.00000 0.00042 -0.00020 0.00022 0.00021 D21 0.00026 0.00000 0.00035 -0.00018 0.00017 0.00043 D22 -3.14125 -0.00001 0.00078 -0.00065 0.00012 -3.14113 D23 2.11256 -0.00002 -0.00332 -0.00043 -0.00375 2.10881 D24 -2.05406 -0.00003 -0.00338 -0.00044 -0.00383 -2.05789 D25 0.02684 0.00001 -0.00366 0.00006 -0.00359 0.02325 D26 -1.02942 -0.00002 -0.00372 0.00009 -0.00364 -1.03306 D27 1.08714 -0.00002 -0.00379 0.00008 -0.00371 1.08343 D28 -3.11514 0.00001 -0.00406 0.00058 -0.00348 -3.11862 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005607 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-3.631010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722957 -2.208159 0.021204 2 6 0 3.139358 -0.907263 -0.003546 3 1 0 -0.128773 -0.573469 -0.006505 4 1 0 3.225462 -3.191232 0.045286 5 1 0 4.129368 -0.492752 -0.011486 6 1 0 1.973954 0.907388 -0.035698 7 7 0 1.988328 -0.106290 -0.017419 8 7 0 1.320780 -2.174146 0.021778 9 6 0 0.894179 -0.900842 -0.001470 10 6 0 0.458629 -3.396896 0.044896 11 1 0 -0.177128 -3.365193 0.931743 12 1 0 -0.141271 -3.424495 -0.866892 13 1 0 1.149796 -4.259624 0.084805 14 17 0 3.161245 -5.323530 0.126027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366137 0.000000 3 H 3.287148 3.285134 0.000000 4 H 1.104321 2.286113 4.255145 0.000000 5 H 2.218486 1.073314 4.258909 2.846412 0.000000 6 H 3.204821 2.156887 2.572013 4.286201 2.570368 7 N 2.226887 1.402363 2.168062 3.324350 2.175647 8 N 1.402590 2.216497 2.159669 2.159359 3.273585 9 C 2.248116 2.245190 1.074071 3.268479 3.260842 10 C 2.557506 3.658815 2.884340 2.774466 4.680978 11 H 3.252431 4.232643 2.945568 3.520467 5.261797 12 H 3.236046 4.224258 2.978048 3.495908 5.250257 13 H 2.585999 3.899293 3.902668 2.334826 4.803795 14 Cl 3.147797 4.418222 5.779694 2.134793 4.928751 6 7 8 9 10 6 H 0.000000 7 N 1.013945 0.000000 8 N 3.150523 2.173289 0.000000 9 C 2.106367 1.352305 1.343069 0.000000 10 C 4.563942 3.629318 1.496314 2.534194 0.000000 11 H 4.880374 4.026234 2.119047 2.844576 1.091646 12 H 4.891858 4.033272 2.119127 2.861807 1.091787 13 H 5.233715 4.238369 2.093425 3.369600 1.106167 14 Cl 6.345090 5.349384 3.649219 4.971521 3.320036 11 12 13 14 11 H 0.000000 12 H 1.799970 0.000000 13 H 1.810535 1.808321 0.000000 14 Cl 3.953353 3.936856 2.275857 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293397 -0.715610 0.013656 2 6 0 -1.453642 -1.436798 0.006475 3 1 0 -2.574326 1.651165 -0.019228 4 1 0 0.782822 -0.963099 0.018663 5 1 0 -1.614257 -2.498021 0.009441 6 1 0 -3.497899 -0.749305 -0.016505 7 7 0 -2.511211 -0.515947 -0.007848 8 7 0 -0.668310 0.635907 0.003678 9 6 0 -2.007353 0.738985 -0.009388 10 6 0 0.307427 1.770313 0.007718 11 1 0 0.145735 2.379642 -0.883498 12 1 0 0.163118 2.358295 0.916261 13 1 0 1.313421 1.310513 -0.005140 14 17 0 2.836461 -0.380603 -0.005975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112318 1.0595234 0.8590904 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5303903162 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000009 0.000124 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666199043 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 -0.000015750 0.000054499 0.000014795 2 6 -0.000008655 0.000029823 -0.000001723 3 1 0.000022130 -0.000009501 -0.000002045 4 1 0.000016971 -0.000053599 0.000003874 5 1 0.000002043 0.000003008 0.000001445 6 1 0.000006641 -0.000001914 0.000000107 7 7 0.000026948 -0.000049687 0.000011763 8 7 0.000047180 0.000018702 0.000016567 9 6 -0.000060733 0.000004377 -0.000044296 10 6 -0.000065166 0.000017476 -0.000082047 11 1 -0.000003179 -0.000018089 0.000036837 12 1 -0.000029243 0.000035957 0.000016037 13 1 0.000027992 -0.000021985 0.000039996 14 17 0.000032823 -0.000009068 -0.000011309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082047 RMS 0.000030713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135829 RMS 0.000033499 Search for a local minimum. Step number 15 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 15 DE= -4.62D-07 DEPred=-3.63D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.21D-02 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00140 0.00657 0.01338 0.01599 0.01715 Eigenvalues --- 0.01743 0.01808 0.01899 0.05072 0.05817 Eigenvalues --- 0.06960 0.07770 0.09532 0.14873 0.15961 Eigenvalues --- 0.16006 0.16032 0.16509 0.17205 0.21820 Eigenvalues --- 0.23579 0.28053 0.34400 0.35105 0.35457 Eigenvalues --- 0.36164 0.37102 0.37370 0.37918 0.38882 Eigenvalues --- 0.39880 0.43849 0.47566 0.49781 0.58443 Eigenvalues --- 1.34552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-6.58333923D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.40207 -1.15336 -0.30059 0.05932 0.00259 RFO-DIIS coefs: -0.01003 Iteration 1 RMS(Cart)= 0.00258594 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58163 0.00001 -0.00008 0.00002 -0.00006 2.58157 R2 2.08686 0.00008 0.00012 0.00008 0.00020 2.08707 R3 2.65051 0.00005 0.00006 0.00003 0.00009 2.65060 R4 2.02827 0.00000 -0.00003 0.00002 -0.00001 2.02826 R5 2.65008 -0.00004 0.00012 -0.00012 0.00001 2.65009 R6 2.02970 -0.00002 -0.00025 0.00008 -0.00017 2.02953 R7 4.03417 0.00001 -0.00088 0.00015 -0.00073 4.03345 R8 1.91608 0.00000 -0.00015 0.00009 -0.00006 1.91602 R9 2.55549 -0.00001 -0.00007 0.00004 -0.00003 2.55546 R10 2.53803 -0.00001 -0.00004 0.00001 -0.00003 2.53800 R11 2.82762 0.00003 -0.00014 0.00014 0.00001 2.82763 R12 2.06291 0.00003 -0.00008 0.00009 0.00001 2.06292 R13 2.06318 0.00000 0.00004 -0.00003 0.00001 2.06319 R14 2.09035 0.00004 -0.00029 0.00018 -0.00011 2.09024 A1 2.35943 -0.00007 0.00073 -0.00016 0.00056 2.36000 A2 1.85629 -0.00002 0.00002 0.00000 0.00002 1.85630 A3 2.06744 0.00009 -0.00073 0.00016 -0.00057 2.06687 A4 2.27711 0.00000 -0.00010 0.00006 -0.00004 2.27707 A5 1.86909 0.00001 0.00006 -0.00005 0.00001 1.86910 A6 2.13699 -0.00001 0.00004 -0.00001 0.00003 2.13702 A7 2.63893 0.00014 -0.00035 0.00070 0.00035 2.63928 A8 2.19300 -0.00002 0.00030 -0.00018 0.00012 2.19311 A9 1.90539 0.00002 -0.00014 0.00012 -0.00002 1.90537 A10 2.18480 -0.00001 -0.00016 0.00006 -0.00010 2.18470 A11 1.91827 0.00000 -0.00009 0.00003 -0.00006 1.91821 A12 2.16061 0.00009 0.00002 0.00008 0.00010 2.16071 A13 2.20431 -0.00009 0.00007 -0.00011 -0.00004 2.20427 A14 2.20365 0.00001 -0.00011 0.00006 -0.00005 2.20361 A15 2.20379 0.00000 -0.00005 0.00004 -0.00001 2.20378 A16 1.87574 -0.00001 0.00016 -0.00010 0.00005 1.87580 A17 1.90115 0.00000 0.00001 -0.00005 -0.00004 1.90112 A18 1.90112 -0.00001 -0.00002 -0.00001 -0.00004 1.90108 A19 1.85238 -0.00001 0.00019 0.00010 0.00029 1.85267 A20 1.93820 0.00000 -0.00009 -0.00005 -0.00014 1.93806 A21 1.93610 -0.00002 -0.00023 -0.00017 -0.00040 1.93570 A22 1.93236 0.00004 0.00016 0.00018 0.00034 1.93270 D1 0.00698 -0.00001 -0.00217 0.00038 -0.00179 0.00518 D2 -3.13367 -0.00001 -0.00201 0.00003 -0.00198 -3.13565 D3 3.14075 0.00000 0.00006 0.00016 0.00022 3.14097 D4 0.00011 -0.00001 0.00022 -0.00019 0.00003 0.00014 D5 3.10649 0.00001 0.00889 -0.00014 0.00875 3.11524 D6 -0.02657 0.00001 0.00644 0.00011 0.00655 -0.02003 D7 -0.00020 0.00001 -0.00017 0.00014 -0.00003 -0.00024 D8 3.14115 0.00001 -0.00020 0.00016 -0.00004 3.14111 D9 3.13512 0.00001 0.00163 -0.00004 0.00159 3.13671 D10 -0.00671 0.00001 0.00160 -0.00002 0.00158 -0.00513 D11 3.14077 0.00000 -0.00009 0.00024 0.00016 3.14093 D12 0.00001 0.00000 -0.00020 0.00018 -0.00002 -0.00001 D13 0.00003 0.00000 0.00006 -0.00007 -0.00001 0.00002 D14 -3.14072 0.00000 -0.00005 -0.00014 -0.00019 -3.14091 D15 3.14148 0.00000 -0.00017 0.00013 -0.00004 3.14144 D16 -0.00014 0.00001 0.00009 -0.00009 0.00000 -0.00014 D17 0.00072 0.00000 -0.00028 0.00006 -0.00022 0.00050 D18 -3.14090 0.00000 -0.00002 -0.00016 -0.00018 -3.14108 D19 -3.14141 0.00000 0.00031 -0.00025 0.00006 -3.14135 D20 0.00021 -0.00001 0.00005 -0.00003 0.00002 0.00023 D21 0.00043 0.00000 0.00034 -0.00026 0.00007 0.00050 D22 -3.14113 -0.00001 0.00008 -0.00005 0.00003 -3.14110 D23 2.10881 -0.00002 -0.00569 -0.00010 -0.00579 2.10302 D24 -2.05789 -0.00003 -0.00580 -0.00020 -0.00600 -2.06389 D25 0.02325 0.00001 -0.00552 0.00006 -0.00546 0.01779 D26 -1.03306 -0.00002 -0.00572 -0.00009 -0.00580 -1.03887 D27 1.08343 -0.00003 -0.00583 -0.00018 -0.00602 1.07741 D28 -3.11862 0.00001 -0.00555 0.00008 -0.00547 -3.12410 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008445 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-3.272685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723167 -2.207968 0.023819 2 6 0 3.139416 -0.907078 -0.002006 3 1 0 -0.128629 -0.573712 -0.010098 4 1 0 3.225275 -3.191353 0.048353 5 1 0 4.129390 -0.492484 -0.009210 6 1 0 1.973712 0.907348 -0.038301 7 7 0 1.988305 -0.106267 -0.018568 8 7 0 1.320940 -2.174169 0.022288 9 6 0 0.894261 -0.900950 -0.003198 10 6 0 0.458816 -3.396937 0.045670 11 1 0 -0.174031 -3.367024 0.934664 12 1 0 -0.144198 -3.422469 -0.864128 13 1 0 1.149785 -4.259913 0.081882 14 17 0 3.160679 -5.323527 0.121558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366106 0.000000 3 H 3.287048 3.285014 0.000000 4 H 1.104428 2.286443 4.254895 0.000000 5 H 2.218431 1.073307 4.258794 2.846863 0.000000 6 H 3.204798 2.156924 2.571803 4.286405 2.570472 7 N 2.226873 1.402366 2.167946 3.324504 2.175660 8 N 1.402636 2.216522 2.159574 2.159128 3.273599 9 C 2.248093 2.245164 1.073981 3.268368 3.260819 10 C 2.557618 3.658864 2.884232 2.774088 4.681022 11 H 3.250662 4.231739 2.949106 3.517341 5.260543 12 H 3.238094 4.225231 2.974059 3.498484 5.251596 13 H 2.586384 3.899638 3.902676 2.334653 4.804151 14 Cl 3.147647 4.418229 5.779067 2.134408 4.928943 6 7 8 9 10 6 H 0.000000 7 N 1.013912 0.000000 8 N 3.150480 2.173307 0.000000 9 C 2.106273 1.352290 1.343053 0.000000 10 C 4.563860 3.629321 1.496317 2.534157 0.000000 11 H 4.881569 4.027019 2.119025 2.846463 1.091650 12 H 4.890281 4.032337 2.119107 2.859661 1.091792 13 H 5.233917 4.238630 2.093603 3.369743 1.106110 14 Cl 6.344939 5.349196 3.648692 4.971057 3.319273 11 12 13 14 11 H 0.000000 12 H 1.799893 0.000000 13 H 1.810242 1.808491 0.000000 14 Cl 3.950865 3.937996 2.275201 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293525 -0.715884 0.010250 2 6 0 -1.453973 -1.436700 0.004930 3 1 0 -2.573779 1.651499 -0.014648 4 1 0 0.782868 -0.963120 0.014027 5 1 0 -1.614860 -2.497878 0.007209 6 1 0 -3.498077 -0.748468 -0.012404 7 7 0 -2.511308 -0.515529 -0.005892 8 7 0 -0.668044 0.635805 0.002729 9 6 0 -2.007073 0.739236 -0.007135 10 6 0 0.307945 1.770001 0.005875 11 1 0 0.148235 2.377028 -0.887271 12 1 0 0.161689 2.360474 0.912495 13 1 0 1.313935 1.310258 -0.004027 14 17 0 2.836189 -0.380685 -0.004515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4120213 1.0596358 0.8591838 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5418502435 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000014 0.000061 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666199499 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000064381 -0.000061947 0.000001489 2 6 0.000015098 0.000037506 0.000004451 3 1 -0.000041634 0.000010603 -0.000005152 4 1 0.000048539 0.000015672 0.000001802 5 1 0.000004977 0.000008916 0.000000782 6 1 0.000020110 0.000026605 -0.000000074 7 7 0.000020077 -0.000079002 0.000012772 8 7 0.000068682 0.000038545 0.000017045 9 6 -0.000030579 -0.000015245 -0.000036698 10 6 -0.000137680 0.000052758 -0.000084257 11 1 -0.000007353 -0.000013548 0.000044125 12 1 -0.000017598 0.000033189 0.000014911 13 1 0.000066426 -0.000019215 0.000035768 14 17 0.000055316 -0.000034837 -0.000006964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137680 RMS 0.000042028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229083 RMS 0.000056411 Search for a local minimum. Step number 16 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 15 16 DE= -4.55D-07 DEPred=-3.27D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.82D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00643 0.01343 0.01591 0.01712 Eigenvalues --- 0.01746 0.01803 0.01894 0.05036 0.05824 Eigenvalues --- 0.07265 0.07831 0.09361 0.15039 0.15962 Eigenvalues --- 0.16017 0.16041 0.16433 0.17930 0.22146 Eigenvalues --- 0.24007 0.28405 0.34557 0.35265 0.35452 Eigenvalues --- 0.36232 0.37144 0.37408 0.38216 0.39271 Eigenvalues --- 0.39947 0.43758 0.47414 0.50017 0.59128 Eigenvalues --- 1.61943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-6.55453475D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.40140 -1.40140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00363738 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58157 0.00003 -0.00008 0.00007 -0.00002 2.58155 R2 2.08707 0.00006 0.00028 -0.00007 0.00021 2.08728 R3 2.65060 0.00009 0.00012 -0.00005 0.00007 2.65067 R4 2.02826 0.00001 -0.00002 0.00001 -0.00001 2.02825 R5 2.65009 -0.00004 0.00001 -0.00002 -0.00001 2.65008 R6 2.02953 0.00004 -0.00024 0.00011 -0.00012 2.02941 R7 4.03345 0.00003 -0.00102 0.00017 -0.00085 4.03260 R8 1.91602 0.00003 -0.00009 0.00007 -0.00001 1.91600 R9 2.55546 0.00000 -0.00004 0.00003 -0.00001 2.55545 R10 2.53800 0.00000 -0.00004 0.00003 -0.00001 2.53799 R11 2.82763 0.00001 0.00001 -0.00002 -0.00001 2.82762 R12 2.06292 0.00004 0.00001 0.00004 0.00005 2.06297 R13 2.06319 0.00000 0.00001 -0.00002 -0.00001 2.06318 R14 2.09024 0.00006 -0.00015 0.00010 -0.00005 2.09020 A1 2.36000 -0.00018 0.00079 -0.00027 0.00052 2.36052 A2 1.85630 -0.00005 0.00002 -0.00008 -0.00006 1.85624 A3 2.06687 0.00023 -0.00080 0.00035 -0.00045 2.06642 A4 2.27707 0.00000 -0.00005 0.00001 -0.00004 2.27703 A5 1.86910 0.00002 0.00002 0.00003 0.00005 1.86915 A6 2.13702 -0.00002 0.00004 -0.00004 -0.00001 2.13701 A7 2.63928 0.00023 0.00050 0.00018 0.00068 2.63996 A8 2.19311 -0.00004 0.00017 -0.00011 0.00005 2.19317 A9 1.90537 0.00003 -0.00003 0.00002 -0.00001 1.90537 A10 2.18470 0.00000 -0.00014 0.00009 -0.00004 2.18465 A11 1.91821 0.00001 -0.00008 0.00010 0.00002 1.91823 A12 2.16071 0.00011 0.00014 -0.00010 0.00004 2.16075 A13 2.20427 -0.00013 -0.00006 -0.00001 -0.00006 2.20421 A14 2.20361 0.00001 -0.00007 0.00004 -0.00003 2.20358 A15 2.20378 0.00001 -0.00001 0.00004 0.00003 2.20381 A16 1.87580 -0.00002 0.00007 -0.00008 0.00000 1.87579 A17 1.90112 0.00001 -0.00005 0.00005 0.00000 1.90111 A18 1.90108 -0.00001 -0.00005 0.00005 0.00000 1.90108 A19 1.85267 -0.00006 0.00040 -0.00046 -0.00006 1.85260 A20 1.93806 0.00000 -0.00019 0.00014 -0.00005 1.93801 A21 1.93570 0.00000 -0.00056 0.00002 -0.00054 1.93516 A22 1.93270 0.00005 0.00048 0.00018 0.00066 1.93336 D1 0.00518 0.00000 -0.00251 0.00016 -0.00235 0.00283 D2 -3.13565 -0.00001 -0.00278 0.00015 -0.00263 -3.13828 D3 3.14097 0.00000 0.00031 -0.00005 0.00026 3.14124 D4 0.00014 -0.00001 0.00005 -0.00006 -0.00001 0.00013 D5 3.11524 0.00001 0.01226 -0.00009 0.01217 3.12741 D6 -0.02003 0.00001 0.00918 0.00014 0.00931 -0.01071 D7 -0.00024 0.00001 -0.00005 0.00010 0.00006 -0.00018 D8 3.14111 0.00001 -0.00006 0.00018 0.00012 3.14122 D9 3.13671 0.00001 0.00222 -0.00007 0.00215 3.13886 D10 -0.00513 0.00001 0.00221 0.00001 0.00221 -0.00292 D11 3.14093 0.00000 0.00022 0.00001 0.00023 3.14116 D12 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 D13 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D14 -3.14091 0.00000 -0.00027 -0.00001 -0.00028 -3.14120 D15 3.14144 0.00000 -0.00006 0.00004 -0.00002 3.14142 D16 -0.00014 0.00001 0.00000 0.00007 0.00007 -0.00007 D17 0.00050 0.00000 -0.00031 0.00003 -0.00028 0.00022 D18 -3.14108 0.00000 -0.00025 0.00005 -0.00020 -3.14127 D19 -3.14135 -0.00001 0.00009 -0.00008 0.00001 -3.14134 D20 0.00023 -0.00001 0.00003 -0.00010 -0.00008 0.00015 D21 0.00050 0.00000 0.00010 -0.00016 -0.00005 0.00045 D22 -3.14110 -0.00001 0.00004 -0.00018 -0.00014 -3.14124 D23 2.10302 -0.00002 -0.00812 -0.00022 -0.00834 2.09468 D24 -2.06389 -0.00001 -0.00841 0.00001 -0.00841 -2.07230 D25 0.01779 0.00001 -0.00765 -0.00002 -0.00767 0.01012 D26 -1.03887 -0.00002 -0.00813 -0.00014 -0.00827 -1.04714 D27 1.07741 -0.00002 -0.00843 0.00009 -0.00834 1.06907 D28 -3.12410 0.00001 -0.00767 0.00007 -0.00760 -3.13170 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.011866 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-3.277761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723264 -2.207873 0.027385 2 6 0 3.139414 -0.906988 0.000181 3 1 0 -0.128547 -0.573875 -0.015291 4 1 0 3.224987 -3.191564 0.052611 5 1 0 4.129368 -0.492338 -0.005912 6 1 0 1.973619 0.907276 -0.041843 7 7 0 1.988291 -0.106290 -0.020144 8 7 0 1.321002 -2.174162 0.022909 9 6 0 0.894280 -0.901028 -0.005713 10 6 0 0.458851 -3.396894 0.046760 11 1 0 -0.169769 -3.369549 0.938865 12 1 0 -0.148535 -3.419616 -0.860194 13 1 0 1.149907 -4.259968 0.077829 14 17 0 3.160756 -5.323636 0.115279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366097 0.000000 3 H 3.287034 3.284931 0.000000 4 H 1.104541 2.286779 4.254773 0.000000 5 H 2.218400 1.073304 4.258706 2.847306 0.000000 6 H 3.204826 2.156941 2.571695 4.286645 2.570499 7 N 2.226902 1.402361 2.167870 3.324699 2.175649 8 N 1.402674 2.216499 2.159529 2.158969 3.273573 9 C 2.248137 2.245149 1.073916 3.268356 3.260801 10 C 2.557678 3.658855 2.884150 2.773753 4.681017 11 H 3.248065 4.230369 2.954303 3.513046 5.258662 12 H 3.240886 4.226600 2.968585 3.502266 5.253495 13 H 2.586328 3.899570 3.902614 2.334112 4.804086 14 Cl 3.147556 4.418199 5.778996 2.133960 4.928929 6 7 8 9 10 6 H 0.000000 7 N 1.013904 0.000000 8 N 3.150453 2.173297 0.000000 9 C 2.106238 1.352285 1.343049 0.000000 10 C 4.563797 3.629288 1.496311 2.534107 0.000000 11 H 4.883352 4.028123 2.119039 2.849215 1.091678 12 H 4.888274 4.031108 2.119095 2.856727 1.091787 13 H 5.233854 4.238576 2.093533 3.369690 1.106084 14 Cl 6.344938 5.349179 3.648619 4.971018 3.319236 11 12 13 14 11 H 0.000000 12 H 1.799881 0.000000 13 H 1.809910 1.808876 0.000000 14 Cl 3.948310 3.940590 2.275149 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293475 -0.715971 0.005564 2 6 0 -1.453975 -1.436703 0.002732 3 1 0 -2.573756 1.651459 -0.008119 4 1 0 0.783144 -0.962746 0.007558 5 1 0 -1.614878 -2.497877 0.003986 6 1 0 -3.498113 -0.748370 -0.006773 7 7 0 -2.511319 -0.515506 -0.003200 8 7 0 -0.668016 0.635768 0.001459 9 6 0 -2.007062 0.739244 -0.003918 10 6 0 0.307934 1.769993 0.003237 11 1 0 0.150921 2.373610 -0.892729 12 1 0 0.158862 2.363956 0.907108 13 1 0 1.313905 1.310197 -0.002562 14 17 0 2.836160 -0.380673 -0.002469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121800 1.0596559 0.8591935 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5442575773 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000020 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666199963 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000118750 -0.000125415 -0.000001430 2 6 0.000046942 0.000035029 0.000009190 3 1 -0.000088160 0.000023569 -0.000007215 4 1 0.000078599 0.000077149 -0.000005312 5 1 0.000006882 0.000012288 -0.000000229 6 1 0.000027517 0.000033066 -0.000001268 7 7 0.000014259 -0.000088001 0.000007174 8 7 0.000057145 0.000065541 0.000010538 9 6 0.000014291 -0.000030976 -0.000016843 10 6 -0.000147623 0.000067626 -0.000063262 11 1 -0.000005842 -0.000008794 0.000035411 12 1 -0.000002972 0.000019109 0.000013835 13 1 0.000060716 -0.000036801 0.000020175 14 17 0.000056997 -0.000043391 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147623 RMS 0.000052539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281848 RMS 0.000064105 Search for a local minimum. Step number 17 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.64D-07 DEPred=-3.28D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.56D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00634 0.01339 0.01596 0.01717 Eigenvalues --- 0.01748 0.01805 0.01965 0.05029 0.05824 Eigenvalues --- 0.07361 0.07989 0.09196 0.15033 0.15949 Eigenvalues --- 0.16015 0.16057 0.16341 0.17668 0.22802 Eigenvalues --- 0.24083 0.28108 0.34624 0.35252 0.35457 Eigenvalues --- 0.36518 0.37156 0.37490 0.38313 0.39469 Eigenvalues --- 0.39592 0.43561 0.47607 0.50155 0.59707 Eigenvalues --- 1.44641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.82370919D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.89307 -0.89307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00329314 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58155 0.00003 -0.00001 0.00003 0.00001 2.58156 R2 2.08728 0.00003 0.00019 -0.00008 0.00011 2.08739 R3 2.65067 0.00010 0.00007 -0.00003 0.00003 2.65070 R4 2.02825 0.00001 -0.00001 0.00001 0.00000 2.02825 R5 2.65008 -0.00004 -0.00001 -0.00006 -0.00006 2.65001 R6 2.02941 0.00009 -0.00011 0.00010 -0.00001 2.02940 R7 4.03260 0.00004 -0.00076 0.00032 -0.00043 4.03217 R8 1.91600 0.00003 -0.00001 -0.00002 -0.00003 1.91597 R9 2.55545 0.00000 -0.00001 0.00001 0.00000 2.55545 R10 2.53799 0.00000 -0.00001 0.00000 0.00000 2.53799 R11 2.82762 0.00002 -0.00001 0.00010 0.00009 2.82771 R12 2.06297 0.00003 0.00005 0.00002 0.00007 2.06305 R13 2.06318 -0.00001 -0.00001 -0.00002 -0.00003 2.06315 R14 2.09020 0.00007 -0.00004 0.00012 0.00008 2.09028 A1 2.36052 -0.00024 0.00046 -0.00048 -0.00002 2.36050 A2 1.85624 -0.00004 -0.00005 0.00003 -0.00002 1.85622 A3 2.06642 0.00028 -0.00041 0.00046 0.00005 2.06647 A4 2.27703 0.00000 -0.00004 0.00005 0.00001 2.27704 A5 1.86915 0.00001 0.00004 -0.00003 0.00001 1.86916 A6 2.13701 -0.00002 -0.00001 -0.00002 -0.00002 2.13699 A7 2.63996 0.00024 0.00060 -0.00031 0.00029 2.64025 A8 2.19317 -0.00004 0.00005 -0.00011 -0.00006 2.19310 A9 1.90537 0.00004 -0.00001 0.00003 0.00002 1.90539 A10 2.18465 0.00001 -0.00004 0.00008 0.00004 2.18469 A11 1.91823 0.00001 0.00002 -0.00001 0.00001 1.91823 A12 2.16075 0.00012 0.00004 0.00008 0.00012 2.16087 A13 2.20421 -0.00013 -0.00006 -0.00007 -0.00012 2.20408 A14 2.20358 0.00001 -0.00002 0.00003 0.00001 2.20359 A15 2.20381 0.00000 0.00003 -0.00002 0.00001 2.20382 A16 1.87579 -0.00002 0.00000 -0.00001 -0.00002 1.87578 A17 1.90111 0.00000 0.00000 -0.00004 -0.00004 1.90107 A18 1.90108 -0.00001 0.00000 -0.00001 -0.00002 1.90106 A19 1.85260 -0.00004 -0.00006 0.00005 -0.00001 1.85260 A20 1.93801 0.00001 -0.00004 0.00002 -0.00002 1.93799 A21 1.93516 0.00000 -0.00048 -0.00007 -0.00055 1.93461 A22 1.93336 0.00003 0.00059 0.00005 0.00063 1.93399 D1 0.00283 0.00000 -0.00210 0.00007 -0.00203 0.00080 D2 -3.13828 0.00000 -0.00235 0.00001 -0.00234 -3.14062 D3 3.14124 0.00000 0.00023 -0.00002 0.00021 3.14145 D4 0.00013 -0.00001 -0.00001 -0.00009 -0.00010 0.00003 D5 3.12741 0.00000 0.01087 -0.00047 0.01040 3.13780 D6 -0.01071 0.00000 0.00832 -0.00036 0.00795 -0.00276 D7 -0.00018 0.00001 0.00005 0.00010 0.00015 -0.00003 D8 3.14122 0.00001 0.00010 0.00011 0.00021 3.14144 D9 3.13886 0.00001 0.00192 0.00002 0.00194 3.14081 D10 -0.00292 0.00001 0.00198 0.00003 0.00201 -0.00091 D11 3.14116 0.00000 0.00021 0.00006 0.00026 3.14142 D12 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00003 D13 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D14 -3.14120 0.00000 -0.00025 -0.00001 -0.00026 -3.14146 D15 3.14142 0.00000 -0.00002 0.00005 0.00003 3.14146 D16 -0.00007 0.00000 0.00006 0.00002 0.00008 0.00001 D17 0.00022 0.00000 -0.00025 0.00004 -0.00022 0.00001 D18 -3.14127 0.00000 -0.00017 0.00001 -0.00017 -3.14144 D19 -3.14134 -0.00001 0.00001 -0.00010 -0.00010 -3.14144 D20 0.00015 -0.00001 -0.00007 -0.00008 -0.00014 0.00001 D21 0.00045 0.00000 -0.00005 -0.00011 -0.00016 0.00029 D22 -3.14124 -0.00001 -0.00012 -0.00008 -0.00021 -3.14145 D23 2.09468 -0.00001 -0.00745 -0.00023 -0.00768 2.08700 D24 -2.07230 -0.00001 -0.00751 -0.00024 -0.00775 -2.08004 D25 0.01012 0.00001 -0.00685 -0.00016 -0.00701 0.00311 D26 -1.04714 -0.00002 -0.00739 -0.00023 -0.00761 -1.05475 D27 1.06907 -0.00001 -0.00745 -0.00023 -0.00768 1.06140 D28 -3.13170 0.00000 -0.00679 -0.00015 -0.00694 -3.13864 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010156 0.001800 NO RMS Displacement 0.003294 0.001200 NO Predicted change in Energy=-2.412447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723262 -2.207851 0.030482 2 6 0 3.139401 -0.906978 0.002176 3 1 0 -0.128519 -0.574000 -0.020042 4 1 0 3.225043 -3.191562 0.056289 5 1 0 4.129344 -0.492282 -0.002880 6 1 0 1.973714 0.907138 -0.044942 7 7 0 1.988317 -0.106376 -0.021520 8 7 0 1.320993 -2.174181 0.023406 9 6 0 0.894290 -0.901109 -0.008006 10 6 0 0.458656 -3.396832 0.047699 11 1 0 -0.165976 -3.371801 0.942715 12 1 0 -0.152802 -3.416850 -0.856557 13 1 0 1.149678 -4.260148 0.073997 14 17 0 3.161488 -5.323671 0.109905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366105 0.000000 3 H 3.287046 3.284915 0.000000 4 H 1.104599 2.286829 4.254860 0.000000 5 H 2.218413 1.073306 4.258682 2.847345 0.000000 6 H 3.204787 2.156864 2.571726 4.286655 2.570386 7 N 2.226891 1.402326 2.167872 3.324743 2.175607 8 N 1.402691 2.216498 2.159526 2.159062 3.273578 9 C 2.248153 2.245142 1.073910 3.268442 3.260788 10 C 2.557814 3.658940 2.884049 2.774005 4.681124 11 H 3.245712 4.229124 2.959053 3.509594 5.256953 12 H 3.243496 4.227941 2.963468 3.506263 5.255344 13 H 2.586500 3.899731 3.902604 2.334380 4.804283 14 Cl 3.147489 4.418062 5.779309 2.133731 4.928670 6 7 8 9 10 6 H 0.000000 7 N 1.013889 0.000000 8 N 3.150435 2.173283 0.000000 9 C 2.106248 1.352287 1.343047 0.000000 10 C 4.563785 3.629291 1.496359 2.534070 0.000000 11 H 4.884983 4.029111 2.119080 2.851728 1.091717 12 H 4.886478 4.030003 2.119111 2.854014 1.091770 13 H 5.233930 4.238663 2.093601 3.369731 1.106127 14 Cl 6.344901 5.349185 3.648862 4.971232 3.319922 11 12 13 14 11 H 0.000000 12 H 1.799884 0.000000 13 H 1.809634 1.809291 0.000000 14 Cl 3.946567 3.943924 2.275907 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293301 -0.715866 0.001528 2 6 0 -1.453673 -1.436823 0.000770 3 1 0 -2.574120 1.651098 -0.002315 4 1 0 0.783417 -0.962473 0.002023 5 1 0 -1.614381 -2.498029 0.001099 6 1 0 -3.497916 -0.748980 -0.001886 7 7 0 -2.511191 -0.515860 -0.000870 8 7 0 -0.668147 0.635811 0.000373 9 6 0 -2.007222 0.739009 -0.001074 10 6 0 0.307459 1.770396 0.000901 11 1 0 0.152849 2.370700 -0.897751 12 1 0 0.155486 2.367601 0.902128 13 1 0 1.313626 1.310895 -0.000987 14 17 0 2.836284 -0.380633 -0.000681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112524 1.0596402 0.8591444 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5368979942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000019 -0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666200295 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000116242 -0.000145601 0.000006291 2 6 0.000056669 0.000018974 0.000004699 3 1 -0.000092043 0.000025802 -0.000006168 4 1 0.000064597 0.000095032 -0.000006958 5 1 0.000007047 0.000008601 -0.000001238 6 1 0.000020467 0.000046557 -0.000002342 7 7 0.000001231 -0.000082507 0.000002248 8 7 0.000047682 0.000049902 -0.000004791 9 6 0.000025128 -0.000023389 0.000004369 10 6 -0.000104806 0.000051452 -0.000029826 11 1 -0.000000293 -0.000003921 0.000018905 12 1 0.000007023 0.000005870 0.000007091 13 1 0.000047862 -0.000011172 0.000005533 14 17 0.000035680 -0.000035601 0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145601 RMS 0.000047886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210923 RMS 0.000045569 Search for a local minimum. Step number 18 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.32D-07 DEPred=-2.41D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.29D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00628 0.01337 0.01594 0.01716 Eigenvalues --- 0.01749 0.01803 0.02006 0.05061 0.05827 Eigenvalues --- 0.07319 0.07980 0.09118 0.14969 0.15966 Eigenvalues --- 0.16008 0.16055 0.16276 0.17970 0.23334 Eigenvalues --- 0.24600 0.27704 0.34547 0.35444 0.35525 Eigenvalues --- 0.36464 0.37133 0.37510 0.37769 0.38648 Eigenvalues --- 0.39897 0.43228 0.48348 0.50151 0.59742 Eigenvalues --- 0.96977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.68554049D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.49399 -0.49399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165590 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58156 0.00002 0.00001 0.00005 0.00005 2.58162 R2 2.08739 -0.00001 0.00005 -0.00011 -0.00005 2.08734 R3 2.65070 0.00005 0.00002 -0.00008 -0.00006 2.65064 R4 2.02825 0.00001 0.00000 0.00001 0.00001 2.02827 R5 2.65001 -0.00001 -0.00003 -0.00001 -0.00004 2.64997 R6 2.02940 0.00010 -0.00001 0.00009 0.00008 2.02948 R7 4.03217 0.00003 -0.00021 0.00046 0.00025 4.03241 R8 1.91597 0.00005 -0.00001 0.00008 0.00007 1.91604 R9 2.55545 0.00001 0.00000 0.00002 0.00002 2.55548 R10 2.53799 0.00000 0.00000 0.00003 0.00002 2.53801 R11 2.82771 -0.00001 0.00004 0.00000 0.00004 2.82775 R12 2.06305 0.00002 0.00004 0.00003 0.00006 2.06311 R13 2.06315 -0.00001 -0.00002 -0.00002 -0.00004 2.06311 R14 2.09028 0.00004 0.00004 0.00008 0.00012 2.09040 A1 2.36050 -0.00018 -0.00001 -0.00041 -0.00042 2.36008 A2 1.85622 -0.00003 -0.00001 -0.00002 -0.00003 1.85619 A3 2.06647 0.00021 0.00002 0.00043 0.00045 2.06692 A4 2.27704 0.00000 0.00000 0.00002 0.00003 2.27706 A5 1.86916 0.00000 0.00001 -0.00002 -0.00001 1.86915 A6 2.13699 -0.00001 -0.00001 0.00000 -0.00001 2.13697 A7 2.64025 0.00015 0.00014 -0.00029 -0.00014 2.64011 A8 2.19310 -0.00003 -0.00003 -0.00009 -0.00012 2.19298 A9 1.90539 0.00003 0.00001 0.00004 0.00005 1.90544 A10 2.18469 0.00001 0.00002 0.00005 0.00007 2.18476 A11 1.91823 0.00002 0.00000 0.00007 0.00007 1.91830 A12 2.16087 0.00005 0.00006 -0.00005 0.00001 2.16088 A13 2.20408 -0.00007 -0.00006 -0.00002 -0.00008 2.20400 A14 2.20359 0.00002 0.00000 0.00006 0.00006 2.20365 A15 2.20382 0.00001 0.00000 0.00002 0.00002 2.20384 A16 1.87578 -0.00002 -0.00001 -0.00007 -0.00008 1.87569 A17 1.90107 0.00001 -0.00002 0.00002 0.00000 1.90108 A18 1.90106 0.00000 -0.00001 0.00003 0.00002 1.90108 A19 1.85260 -0.00005 0.00000 -0.00028 -0.00028 1.85232 A20 1.93799 0.00001 -0.00001 0.00010 0.00009 1.93808 A21 1.93461 0.00001 -0.00027 -0.00001 -0.00029 1.93432 A22 1.93399 0.00002 0.00031 0.00012 0.00044 1.93443 D1 0.00080 0.00000 -0.00100 0.00004 -0.00096 -0.00016 D2 -3.14062 0.00000 -0.00115 0.00000 -0.00116 3.14141 D3 3.14145 0.00000 0.00010 0.00004 0.00014 3.14159 D4 0.00003 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 D5 3.13780 0.00000 0.00514 -0.00014 0.00500 -3.14039 D6 -0.00276 0.00000 0.00393 -0.00014 0.00379 0.00103 D7 -0.00003 0.00000 0.00008 0.00000 0.00007 0.00005 D8 3.14144 0.00000 0.00011 0.00008 0.00018 -3.14157 D9 3.14081 0.00000 0.00096 0.00000 0.00096 -3.14142 D10 -0.00091 0.00000 0.00099 0.00007 0.00106 0.00015 D11 3.14142 0.00000 0.00013 0.00003 0.00016 3.14158 D12 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D13 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D14 -3.14146 0.00000 -0.00013 -0.00003 -0.00016 3.14156 D15 3.14146 0.00000 0.00002 0.00005 0.00007 3.14152 D16 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00004 D17 0.00001 0.00000 -0.00011 0.00003 -0.00008 -0.00007 D18 -3.14144 0.00000 -0.00008 -0.00003 -0.00011 -3.14155 D19 -3.14144 0.00000 -0.00005 -0.00005 -0.00010 -3.14154 D20 0.00001 0.00000 -0.00007 0.00001 -0.00006 -0.00005 D21 0.00029 0.00000 -0.00008 -0.00013 -0.00021 0.00008 D22 -3.14145 0.00000 -0.00010 -0.00007 -0.00017 3.14156 D23 2.08700 -0.00001 -0.00380 -0.00021 -0.00400 2.08299 D24 -2.08004 0.00000 -0.00383 -0.00005 -0.00388 -2.08392 D25 0.00311 0.00000 -0.00346 -0.00005 -0.00351 -0.00040 D26 -1.05475 -0.00001 -0.00376 -0.00012 -0.00388 -1.05863 D27 1.06140 0.00000 -0.00379 0.00004 -0.00375 1.05765 D28 -3.13864 0.00000 -0.00343 0.00004 -0.00338 3.14117 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004941 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-1.342891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723126 -2.207937 0.031992 2 6 0 3.139354 -0.907073 0.003193 3 1 0 -0.128611 -0.573982 -0.022466 4 1 0 3.225246 -3.191437 0.058062 5 1 0 4.129314 -0.492396 -0.001347 6 1 0 1.973906 0.907063 -0.046444 7 7 0 1.988335 -0.106468 -0.022176 8 7 0 1.320900 -2.174173 0.023598 9 6 0 0.894221 -0.901113 -0.009157 10 6 0 0.458431 -3.396752 0.048144 11 1 0 -0.164112 -3.372935 0.944687 12 1 0 -0.155062 -3.415454 -0.854739 13 1 0 1.149668 -4.260049 0.072085 14 17 0 3.162172 -5.323798 0.107290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366134 0.000000 3 H 3.287123 3.284997 0.000000 4 H 1.104571 2.286636 4.255105 0.000000 5 H 2.218458 1.073312 4.258758 2.847050 0.000000 6 H 3.204794 2.156809 2.571896 4.286546 2.570272 7 N 2.226886 1.402304 2.167955 3.324669 2.175583 8 N 1.402657 2.216469 2.159587 2.159294 3.273558 9 C 2.248193 2.245174 1.073955 3.268605 3.260818 10 C 2.557809 3.658944 2.884031 2.774441 4.681145 11 H 3.244437 4.228448 2.961551 3.508104 5.256043 12 H 3.244742 4.228617 2.960970 3.508543 5.256274 13 H 2.586221 3.899492 3.902567 2.334557 4.804049 14 Cl 3.147542 4.418010 5.779865 2.133861 4.928449 6 7 8 9 10 6 H 0.000000 7 N 1.013925 0.000000 8 N 3.150451 2.173239 0.000000 9 C 2.106327 1.352300 1.343059 0.000000 10 C 4.563819 3.629259 1.496381 2.534050 0.000000 11 H 4.885882 4.029597 2.119126 2.853031 1.091749 12 H 4.885694 4.029479 2.119132 2.852703 1.091751 13 H 5.233781 4.238452 2.093454 3.369614 1.106193 14 Cl 6.345017 5.349316 3.649304 4.971649 3.320726 11 12 13 14 11 H 0.000000 12 H 1.799951 0.000000 13 H 1.809537 1.809603 0.000000 14 Cl 3.946044 3.946050 2.276614 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293126 -0.715660 -0.000429 2 6 0 -1.453324 -1.436951 -0.000211 3 1 0 -2.574641 1.650743 0.000589 4 1 0 0.783531 -0.962416 -0.000645 5 1 0 -1.613769 -2.498203 -0.000325 6 1 0 -3.497738 -0.749786 0.000492 7 7 0 -2.511068 -0.516280 0.000253 8 7 0 -0.668375 0.635870 -0.000122 9 6 0 -2.007487 0.738759 0.000328 10 6 0 0.306891 1.770776 -0.000257 11 1 0 0.153504 2.369313 -0.900335 12 1 0 0.153423 2.369606 0.899616 13 1 0 1.313133 1.311276 -0.000202 14 17 0 2.836526 -0.380542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103984 1.0595594 0.8590589 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5264601517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000010 -0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. 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) = -722.666200470 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000072542 -0.000078595 0.000008012 2 6 0.000040909 0.000002862 -0.000000652 3 1 -0.000058929 0.000016356 -0.000003002 4 1 0.000026644 0.000064473 -0.000005606 5 1 0.000004235 0.000003843 -0.000000371 6 1 0.000008848 0.000017339 -0.000001639 7 7 -0.000002756 -0.000029081 -0.000001377 8 7 0.000010293 0.000027493 -0.000007114 9 6 0.000038144 -0.000013038 0.000010559 10 6 -0.000026226 0.000019420 0.000004718 11 1 0.000004760 -0.000001223 -0.000001604 12 1 0.000010184 -0.000006330 0.000003470 13 1 0.000003386 -0.000007477 -0.000008558 14 17 0.000013049 -0.000016042 0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078595 RMS 0.000025635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088471 RMS 0.000019757 Search for a local minimum. Step number 19 out of a maximum of 74 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.75D-07 DEPred=-1.34D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.13D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00624 0.01339 0.01598 0.01719 Eigenvalues --- 0.01752 0.01804 0.01962 0.05103 0.05825 Eigenvalues --- 0.07191 0.07758 0.09352 0.14792 0.15982 Eigenvalues --- 0.15997 0.16029 0.16356 0.17814 0.21730 Eigenvalues --- 0.24016 0.26927 0.34116 0.34821 0.35489 Eigenvalues --- 0.35698 0.37069 0.37189 0.37756 0.38694 Eigenvalues --- 0.39990 0.43647 0.49051 0.50034 0.56665 Eigenvalues --- 0.84779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.28396879D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97288 0.02712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016341 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58162 0.00001 0.00000 0.00003 0.00003 2.58165 R2 2.08734 -0.00003 0.00000 -0.00013 -0.00013 2.08721 R3 2.65064 0.00001 0.00000 -0.00008 -0.00007 2.65056 R4 2.02827 0.00001 0.00000 0.00001 0.00001 2.02828 R5 2.64997 0.00000 0.00000 -0.00002 -0.00002 2.64995 R6 2.02948 0.00006 0.00000 0.00011 0.00011 2.02959 R7 4.03241 0.00002 -0.00001 0.00046 0.00045 4.03286 R8 1.91604 0.00002 0.00000 0.00003 0.00002 1.91606 R9 2.55548 0.00001 0.00000 0.00002 0.00002 2.55550 R10 2.53801 0.00000 0.00000 0.00002 0.00002 2.53803 R11 2.82775 0.00000 0.00000 0.00004 0.00004 2.82779 R12 2.06311 0.00000 0.00000 0.00001 0.00000 2.06311 R13 2.06311 -0.00001 0.00000 -0.00002 -0.00002 2.06309 R14 2.09040 0.00001 0.00000 0.00008 0.00008 2.09048 A1 2.36008 -0.00009 0.00001 -0.00045 -0.00043 2.35964 A2 1.85619 0.00000 0.00000 0.00004 0.00004 1.85623 A3 2.06692 0.00009 -0.00001 0.00041 0.00040 2.06732 A4 2.27706 0.00000 0.00000 0.00005 0.00004 2.27711 A5 1.86915 -0.00001 0.00000 -0.00005 -0.00005 1.86910 A6 2.13697 0.00000 0.00000 0.00000 0.00000 2.13698 A7 2.64011 0.00006 0.00000 -0.00026 -0.00026 2.63985 A8 2.19298 -0.00001 0.00000 -0.00009 -0.00009 2.19290 A9 1.90544 0.00001 0.00000 0.00004 0.00004 1.90548 A10 2.18476 0.00000 0.00000 0.00005 0.00005 2.18482 A11 1.91830 0.00000 0.00000 0.00001 0.00001 1.91831 A12 2.16088 0.00001 0.00000 -0.00003 -0.00003 2.16085 A13 2.20400 -0.00001 0.00000 0.00002 0.00002 2.20402 A14 2.20365 0.00001 0.00000 0.00004 0.00004 2.20369 A15 2.20384 0.00000 0.00000 -0.00001 -0.00001 2.20383 A16 1.87569 -0.00001 0.00000 -0.00004 -0.00003 1.87566 A17 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A18 1.90108 0.00000 0.00000 0.00001 0.00001 1.90109 A19 1.85232 0.00000 0.00001 -0.00003 -0.00003 1.85229 A20 1.93808 0.00000 0.00000 0.00005 0.00005 1.93813 A21 1.93432 0.00000 0.00001 -0.00005 -0.00004 1.93429 A22 1.93443 -0.00001 -0.00001 0.00001 0.00000 1.93443 D1 -0.00016 0.00000 0.00003 0.00004 0.00007 -0.00009 D2 3.14141 0.00000 0.00003 0.00003 0.00006 3.14147 D3 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D4 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D5 -3.14039 0.00000 -0.00014 -0.00034 -0.00048 -3.14087 D6 0.00103 0.00000 -0.00010 -0.00030 -0.00041 0.00063 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D9 -3.14142 0.00000 -0.00003 -0.00003 -0.00006 -3.14148 D10 0.00015 0.00000 -0.00003 0.00001 -0.00002 0.00013 D11 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D12 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D13 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D14 3.14156 0.00000 0.00000 0.00000 0.00001 3.14157 D15 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D16 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D17 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D18 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D19 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D20 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D21 0.00008 0.00000 0.00001 -0.00010 -0.00010 -0.00002 D22 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14154 D23 2.08299 0.00000 0.00011 -0.00017 -0.00007 2.08293 D24 -2.08392 0.00000 0.00011 -0.00010 0.00000 -2.08392 D25 -0.00040 0.00000 0.00010 -0.00010 -0.00001 -0.00041 D26 -1.05863 0.00000 0.00011 -0.00012 -0.00002 -1.05864 D27 1.05765 0.00000 0.00010 -0.00005 0.00005 1.05770 D28 3.14117 0.00000 0.00009 -0.00005 0.00004 3.14121 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-4.141989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3661 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4027 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,9) 1.074 -DE/DX = 0.0001 ! ! R7 R(4,14) 2.1339 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0139 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3523 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3431 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,4) 135.2225 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 106.3518 -DE/DX = 0.0 ! ! A3 A(4,1,8) 118.4257 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 130.4662 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.0943 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.4395 -DE/DX = 0.0 ! ! A7 A(1,4,14) 151.2673 -DE/DX = 0.0001 ! ! A8 A(2,7,6) 125.6487 -DE/DX = 0.0 ! ! A9 A(2,7,9) 109.1737 -DE/DX = 0.0 ! ! A10 A(6,7,9) 125.1777 -DE/DX = 0.0 ! ! A11 A(1,8,9) 109.9108 -DE/DX = 0.0 ! ! A12 A(1,8,10) 123.8091 -DE/DX = 0.0 ! ! A13 A(9,8,10) 126.2801 -DE/DX = 0.0 ! ! A14 A(3,9,7) 126.26 -DE/DX = 0.0 ! ! A15 A(3,9,8) 126.2706 -DE/DX = 0.0 ! ! A16 A(7,9,8) 107.4694 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.9236 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.9239 -DE/DX = 0.0 ! ! A19 A(8,10,13) 106.1299 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0437 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8287 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8346 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.009 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 179.9897 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,4,14) -179.931 -DE/DX = 0.0 ! ! D6 D(8,1,4,14) 0.0592 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -179.9986 -DE/DX = 0.0 ! ! D9 D(4,1,8,9) -179.9901 -DE/DX = 0.0 ! ! D10 D(4,1,8,10) 0.0086 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -180.0007 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -0.0004 -DE/DX = 0.0 ! ! D13 D(5,2,7,6) -0.0019 -DE/DX = 0.0 ! ! D14 D(5,2,7,9) 179.9984 -DE/DX = 0.0 ! ! D15 D(2,7,9,3) 179.996 -DE/DX = 0.0 ! ! D16 D(2,7,9,8) 0.0021 -DE/DX = 0.0 ! ! D17 D(6,7,9,3) -0.0038 -DE/DX = 0.0 ! ! D18 D(6,7,9,8) -179.9976 -DE/DX = 0.0 ! ! D19 D(1,8,9,3) 180.0032 -DE/DX = 0.0 ! ! D20 D(1,8,9,7) -0.003 -DE/DX = 0.0 ! ! D21 D(10,8,9,3) 0.0045 -DE/DX = 0.0 ! ! D22 D(10,8,9,7) 179.9984 -DE/DX = 0.0 ! ! D23 D(1,8,10,11) 119.3467 -DE/DX = 0.0 ! ! D24 D(1,8,10,12) -119.3998 -DE/DX = 0.0 ! ! D25 D(1,8,10,13) -0.023 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -60.6548 -DE/DX = 0.0 ! ! D27 D(9,8,10,12) 60.5987 -DE/DX = 0.0 ! ! D28 D(9,8,10,13) 179.9755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723126 -2.207937 0.031992 2 6 0 3.139354 -0.907073 0.003193 3 1 0 -0.128611 -0.573982 -0.022466 4 1 0 3.225246 -3.191437 0.058062 5 1 0 4.129314 -0.492396 -0.001347 6 1 0 1.973906 0.907063 -0.046444 7 7 0 1.988335 -0.106468 -0.022176 8 7 0 1.320900 -2.174173 0.023598 9 6 0 0.894221 -0.901113 -0.009157 10 6 0 0.458431 -3.396752 0.048144 11 1 0 -0.164112 -3.372935 0.944687 12 1 0 -0.155062 -3.415454 -0.854739 13 1 0 1.149668 -4.260049 0.072085 14 17 0 3.162172 -5.323798 0.107290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366134 0.000000 3 H 3.287123 3.284997 0.000000 4 H 1.104571 2.286636 4.255105 0.000000 5 H 2.218458 1.073312 4.258758 2.847050 0.000000 6 H 3.204794 2.156809 2.571896 4.286546 2.570272 7 N 2.226886 1.402304 2.167955 3.324669 2.175583 8 N 1.402657 2.216469 2.159587 2.159294 3.273558 9 C 2.248193 2.245174 1.073955 3.268605 3.260818 10 C 2.557809 3.658944 2.884031 2.774441 4.681145 11 H 3.244437 4.228448 2.961551 3.508104 5.256043 12 H 3.244742 4.228617 2.960970 3.508543 5.256274 13 H 2.586221 3.899492 3.902567 2.334557 4.804049 14 Cl 3.147542 4.418010 5.779865 2.133861 4.928449 6 7 8 9 10 6 H 0.000000 7 N 1.013925 0.000000 8 N 3.150451 2.173239 0.000000 9 C 2.106327 1.352300 1.343059 0.000000 10 C 4.563819 3.629259 1.496381 2.534050 0.000000 11 H 4.885882 4.029597 2.119126 2.853031 1.091749 12 H 4.885694 4.029479 2.119132 2.852703 1.091751 13 H 5.233781 4.238452 2.093454 3.369614 1.106193 14 Cl 6.345017 5.349316 3.649304 4.971649 3.320726 11 12 13 14 11 H 0.000000 12 H 1.799951 0.000000 13 H 1.809537 1.809603 0.000000 14 Cl 3.946044 3.946050 2.276614 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293126 -0.715660 -0.000429 2 6 0 -1.453324 -1.436951 -0.000211 3 1 0 -2.574641 1.650743 0.000589 4 1 0 0.783531 -0.962416 -0.000645 5 1 0 -1.613769 -2.498203 -0.000325 6 1 0 -3.497738 -0.749786 0.000492 7 7 0 -2.511068 -0.516280 0.000253 8 7 0 -0.668375 0.635870 -0.000122 9 6 0 -2.007487 0.738759 0.000328 10 6 0 0.306891 1.770776 -0.000257 11 1 0 0.153504 2.369313 -0.900335 12 1 0 0.153423 2.369606 0.899616 13 1 0 1.313133 1.311276 -0.000202 14 17 0 2.836526 -0.380542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103984 1.0595594 0.8590589 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62814 -14.40177 -14.39293 -10.28269 -10.22306 Alpha occ. eigenvalues -- -10.20049 -10.17711 -9.19245 -6.95975 -6.95902 Alpha occ. eigenvalues -- -6.95791 -1.11934 -0.98749 -0.83488 -0.77890 Alpha occ. eigenvalues -- -0.69265 -0.66315 -0.64071 -0.61586 -0.54141 Alpha occ. eigenvalues -- -0.53085 -0.52185 -0.48607 -0.46595 -0.45653 Alpha occ. eigenvalues -- -0.41571 -0.35770 -0.30555 -0.16349 -0.16131 Alpha occ. eigenvalues -- -0.15668 Alpha virt. eigenvalues -- -0.06294 -0.00051 0.02989 0.07740 0.10690 Alpha virt. eigenvalues -- 0.12047 0.13885 0.15512 0.16973 0.17103 Alpha virt. eigenvalues -- 0.24713 0.25333 0.31927 0.32644 0.41263 Alpha virt. eigenvalues -- 0.58625 0.60111 0.61000 0.65311 0.65645 Alpha virt. eigenvalues -- 0.67070 0.68174 0.70145 0.73212 0.76326 Alpha virt. eigenvalues -- 0.76452 0.77888 0.80167 0.83206 0.90007 Alpha virt. eigenvalues -- 0.95106 0.97435 0.99632 1.02049 1.03045 Alpha virt. eigenvalues -- 1.04740 1.09558 1.13768 1.17793 1.20575 Alpha virt. eigenvalues -- 1.28142 1.31688 1.47669 1.58755 1.66290 Alpha virt. eigenvalues -- 1.73986 1.79192 1.89056 2.60560 2.67574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183739 0.532818 0.002234 0.224199 -0.024983 0.003010 2 C 0.532818 5.035141 0.002234 -0.009324 0.381958 -0.015861 3 H 0.002234 0.002234 0.393915 -0.000009 -0.000023 -0.000852 4 H 0.224199 -0.009324 -0.000009 0.354443 -0.000455 -0.000001 5 H -0.024983 0.381958 -0.000023 -0.000455 0.409820 -0.000753 6 H 0.003010 -0.015861 -0.000852 -0.000001 -0.000753 0.340157 7 N -0.041152 0.234192 -0.029392 0.001548 -0.032022 0.330876 8 N 0.273490 -0.056301 -0.027692 -0.024012 0.002787 0.002776 9 C -0.135697 -0.129466 0.370813 0.000743 0.002413 -0.024151 10 C -0.037287 0.003373 0.000847 0.000151 -0.000032 -0.000023 11 H 0.001131 -0.000111 0.000420 0.000092 0.000001 0.000000 12 H 0.001133 -0.000111 0.000421 0.000092 0.000001 0.000000 13 H 0.002658 0.000612 0.000010 -0.003666 0.000002 0.000001 14 Cl -0.055184 0.001355 0.000002 0.106987 0.000046 0.000001 7 8 9 10 11 12 1 C -0.041152 0.273490 -0.135697 -0.037287 0.001131 0.001133 2 C 0.234192 -0.056301 -0.129466 0.003373 -0.000111 -0.000111 3 H -0.029392 -0.027692 0.370813 0.000847 0.000420 0.000421 4 H 0.001548 -0.024012 0.000743 0.000151 0.000092 0.000092 5 H -0.032022 0.002787 0.002413 -0.000032 0.000001 0.000001 6 H 0.330876 0.002776 -0.024151 -0.000023 0.000000 0.000000 7 N 6.994453 -0.087366 0.338286 0.001864 0.000033 0.000033 8 N -0.087366 7.118113 0.356230 0.187819 -0.031817 -0.031813 9 C 0.338286 0.356230 4.818579 -0.042065 -0.002551 -0.002551 10 C 0.001864 0.187819 -0.042065 5.399561 0.356230 0.356244 11 H 0.000033 -0.031817 -0.002551 0.356230 0.493658 -0.030541 12 H 0.000033 -0.031813 -0.002551 0.356244 -0.030541 0.493647 13 H -0.000066 -0.019574 0.001340 0.258874 -0.012659 -0.012650 14 Cl -0.000012 -0.001960 -0.000210 -0.040612 0.000656 0.000655 13 14 1 C 0.002658 -0.055184 2 C 0.000612 0.001355 3 H 0.000010 0.000002 4 H -0.003666 0.106987 5 H 0.000002 0.000046 6 H 0.000001 0.000001 7 N -0.000066 -0.000012 8 N -0.019574 -0.001960 9 C 0.001340 -0.000210 10 C 0.258874 -0.040612 11 H -0.012659 0.000656 12 H -0.012650 0.000655 13 H 0.360415 0.081154 14 Cl 0.081154 17.684683 Mulliken charges: 1 1 C 0.069892 2 C 0.019491 3 H 0.287071 4 H 0.349212 5 H 0.261240 6 H 0.364819 7 N -0.711275 8 N -0.660680 9 C 0.448287 10 C -0.444943 11 H 0.225458 12 H 0.225441 13 H 0.343549 14 Cl -0.777561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419104 2 C 0.280730 7 N -0.346456 8 N -0.660680 9 C 0.735358 10 C 0.349505 14 Cl -0.777561 Electronic spatial extent (au): = 1239.3411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6218 Y= 2.1087 Z= -0.0005 Tot= 15.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3911 YY= -39.7812 ZZ= -52.0741 XY= 6.1723 XZ= -0.0064 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9756 YY= 10.6343 ZZ= -1.6586 XY= 6.1723 XZ= -0.0064 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.9148 YYY= 1.8718 ZZZ= 0.0001 XYY= -18.5075 XXY= 6.4915 XXZ= 0.0069 XZZ= -2.1243 YZZ= 3.6793 YYZ= -0.0006 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.3780 YYYY= -311.6269 ZZZZ= -58.0236 XXXY= 63.1176 XXXZ= -0.0616 YYYX= 18.4272 YYYZ= 0.0081 ZZZX= -0.0046 ZZZY= -0.0040 XXYY= -234.0907 XXZZ= -224.7000 YYZZ= -69.6533 XXYZ= 0.0031 YYXZ= -0.0070 ZZXY= 0.5585 N-N= 3.375264601517D+02 E-N=-2.378430683123D+03 KE= 7.188146468021D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|WOLFEKATE|15-May-2026 |0||# opt freq b3lyp/3-21g geom=connectivity||KATW_RINGB_OPTFREQ1||0,1 |C,2.7231255998,-2.2079367641,0.0319917263|C,3.139353988,-0.907073401, 0.0031933676|H,-0.1286110396,-0.5739816183,-0.0224662343|H,3.225246495 6,-3.1914371638,0.0580619519|H,4.1293135346,-0.4923957811,-0.001347377 6|H,1.9739063224,0.9070631491,-0.0464435832|N,1.9883349931,-0.10646823 61,-0.0221758795|N,1.3208998778,-2.1741729829,0.0235982557|C,0.8942214 834,-0.9011134206,-0.0091570088|C,0.4584305343,-3.3967522474,0.0481439 49|H,-0.1641118104,-3.3729345529,0.9446872836|H,-0.155061825,-3.415454 3706,-0.8547389168|H,1.1496678716,-4.2600487802,0.072085085|Cl,3.16217 16143,-5.3237979399,0.1072902312||Version=EM64W-G16RevC.01|State=1-A|H F=-722.6662005|RMSD=6.718e-009|RMSF=2.563e-005|Dipole=-2.3049241,5.755 7253,-0.147817|Quadrupole=4.864477,-3.62853,-1.235947,7.4921505,-0.143 3199,0.0911855|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 11 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 13:52:37 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_RINGB_OPTFREQ2.chk" ------------------- KATW_RINGB_OPTFREQ1 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.7231255998,-2.2079367641,0.0319917263 C,0,3.139353988,-0.907073401,0.0031933676 H,0,-0.1286110396,-0.5739816183,-0.0224662343 H,0,3.2252464956,-3.1914371638,0.0580619519 H,0,4.1293135346,-0.4923957811,-0.0013473776 H,0,1.9739063224,0.9070631491,-0.0464435832 N,0,1.9883349931,-0.1064682361,-0.0221758795 N,0,1.3208998778,-2.1741729829,0.0235982557 C,0,0.8942214834,-0.9011134206,-0.0091570088 C,0,0.4584305343,-3.3967522474,0.048143949 H,0,-0.1641118104,-3.3729345529,0.9446872836 H,0,-0.155061825,-3.4154543706,-0.8547389168 H,0,1.1496678716,-4.2600487802,0.072085085 Cl,0,3.1621716143,-5.3237979399,0.1072902312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3661 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1046 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4027 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4023 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.074 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.1339 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0139 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3523 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3431 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4964 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1062 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 135.2225 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 106.3518 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 118.4257 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 130.4662 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 107.0943 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 122.4395 calculate D2E/DX2 analytically ! ! A7 A(1,4,14) 151.2673 calculate D2E/DX2 analytically ! ! A8 A(2,7,6) 125.6487 calculate D2E/DX2 analytically ! ! A9 A(2,7,9) 109.1737 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 125.1777 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 109.9108 calculate D2E/DX2 analytically ! ! A12 A(1,8,10) 123.8091 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 126.2801 calculate D2E/DX2 analytically ! ! A14 A(3,9,7) 126.26 calculate D2E/DX2 analytically ! ! A15 A(3,9,8) 126.2706 calculate D2E/DX2 analytically ! ! A16 A(7,9,8) 107.4694 calculate D2E/DX2 analytically ! ! A17 A(8,10,11) 108.9236 calculate D2E/DX2 analytically ! ! A18 A(8,10,12) 108.9239 calculate D2E/DX2 analytically ! ! A19 A(8,10,13) 106.1299 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 111.0437 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 110.8287 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 110.8346 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.009 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 179.9897 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,14) -179.931 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,14) 0.0592 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -179.9986 calculate D2E/DX2 analytically ! ! D9 D(4,1,8,9) -179.9901 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,10) 0.0086 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.9993 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -0.0004 calculate D2E/DX2 analytically ! ! D13 D(5,2,7,6) -0.0019 calculate D2E/DX2 analytically ! ! D14 D(5,2,7,9) 179.9984 calculate D2E/DX2 analytically ! ! D15 D(2,7,9,3) 179.996 calculate D2E/DX2 analytically ! ! D16 D(2,7,9,8) 0.0021 calculate D2E/DX2 analytically ! ! D17 D(6,7,9,3) -0.0038 calculate D2E/DX2 analytically ! ! D18 D(6,7,9,8) -179.9976 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,3) -179.9968 calculate D2E/DX2 analytically ! ! D20 D(1,8,9,7) -0.003 calculate D2E/DX2 analytically ! ! D21 D(10,8,9,3) 0.0045 calculate D2E/DX2 analytically ! ! D22 D(10,8,9,7) 179.9984 calculate D2E/DX2 analytically ! ! D23 D(1,8,10,11) 119.3467 calculate D2E/DX2 analytically ! ! D24 D(1,8,10,12) -119.3998 calculate D2E/DX2 analytically ! ! D25 D(1,8,10,13) -0.023 calculate D2E/DX2 analytically ! ! D26 D(9,8,10,11) -60.6548 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,12) 60.5987 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,13) 179.9755 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 2.723126 -2.207937 0.031992 2 6 0 3.139354 -0.907073 0.003193 3 1 0 -0.128611 -0.573982 -0.022466 4 1 0 3.225246 -3.191437 0.058062 5 1 0 4.129314 -0.492396 -0.001347 6 1 0 1.973906 0.907063 -0.046444 7 7 0 1.988335 -0.106468 -0.022176 8 7 0 1.320900 -2.174173 0.023598 9 6 0 0.894221 -0.901113 -0.009157 10 6 0 0.458431 -3.396752 0.048144 11 1 0 -0.164112 -3.372935 0.944687 12 1 0 -0.155062 -3.415454 -0.854739 13 1 0 1.149668 -4.260049 0.072085 14 17 0 3.162172 -5.323798 0.107290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366134 0.000000 3 H 3.287123 3.284997 0.000000 4 H 1.104571 2.286636 4.255105 0.000000 5 H 2.218458 1.073312 4.258758 2.847050 0.000000 6 H 3.204794 2.156809 2.571896 4.286546 2.570272 7 N 2.226886 1.402304 2.167955 3.324669 2.175583 8 N 1.402657 2.216469 2.159587 2.159294 3.273558 9 C 2.248193 2.245174 1.073955 3.268605 3.260818 10 C 2.557809 3.658944 2.884031 2.774441 4.681145 11 H 3.244437 4.228448 2.961551 3.508104 5.256043 12 H 3.244742 4.228617 2.960970 3.508543 5.256274 13 H 2.586221 3.899492 3.902567 2.334557 4.804049 14 Cl 3.147542 4.418010 5.779865 2.133861 4.928449 6 7 8 9 10 6 H 0.000000 7 N 1.013925 0.000000 8 N 3.150451 2.173239 0.000000 9 C 2.106327 1.352300 1.343059 0.000000 10 C 4.563819 3.629259 1.496381 2.534050 0.000000 11 H 4.885882 4.029597 2.119126 2.853031 1.091749 12 H 4.885694 4.029479 2.119132 2.852703 1.091751 13 H 5.233781 4.238452 2.093454 3.369614 1.106193 14 Cl 6.345017 5.349316 3.649304 4.971649 3.320726 11 12 13 14 11 H 0.000000 12 H 1.799951 0.000000 13 H 1.809537 1.809603 0.000000 14 Cl 3.946044 3.946050 2.276614 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293126 -0.715660 -0.000429 2 6 0 -1.453324 -1.436951 -0.000211 3 1 0 -2.574641 1.650743 0.000589 4 1 0 0.783531 -0.962416 -0.000645 5 1 0 -1.613769 -2.498203 -0.000325 6 1 0 -3.497738 -0.749786 0.000492 7 7 0 -2.511068 -0.516280 0.000253 8 7 0 -0.668375 0.635870 -0.000122 9 6 0 -2.007487 0.738759 0.000328 10 6 0 0.306891 1.770776 -0.000257 11 1 0 0.153504 2.369313 -0.900335 12 1 0 0.153423 2.369606 0.899616 13 1 0 1.313133 1.311276 -0.000202 14 17 0 2.836526 -0.380542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103984 1.0595594 0.8590589 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5264601517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGB_OPTFREQ2.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=6423727. 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) = -722.666200470 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 81 NOA= 31 NOB= 31 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.93738171D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=6434526. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.74D+01 4.67D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.44D-15 2.22D-09 XBig12= 1.12D+01 9.46D-01. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.39D-02 3.91D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 8.06D-05 1.43D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 8.53D-08 5.00D-05. 24 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 6.50D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 3.80D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.27D-15 Solved reduced A of dimension 237 with 45 vectors. Isotropic polarizability for W= 0.000000 56.98 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62814 -14.40177 -14.39293 -10.28269 -10.22306 Alpha occ. eigenvalues -- -10.20049 -10.17711 -9.19245 -6.95975 -6.95902 Alpha occ. eigenvalues -- -6.95791 -1.11934 -0.98749 -0.83488 -0.77890 Alpha occ. eigenvalues -- -0.69265 -0.66315 -0.64071 -0.61586 -0.54141 Alpha occ. eigenvalues -- -0.53085 -0.52185 -0.48607 -0.46595 -0.45653 Alpha occ. eigenvalues -- -0.41571 -0.35770 -0.30555 -0.16349 -0.16131 Alpha occ. eigenvalues -- -0.15668 Alpha virt. eigenvalues -- -0.06294 -0.00051 0.02989 0.07740 0.10690 Alpha virt. eigenvalues -- 0.12047 0.13885 0.15512 0.16973 0.17103 Alpha virt. eigenvalues -- 0.24713 0.25333 0.31927 0.32644 0.41263 Alpha virt. eigenvalues -- 0.58625 0.60111 0.61000 0.65311 0.65645 Alpha virt. eigenvalues -- 0.67070 0.68174 0.70145 0.73212 0.76326 Alpha virt. eigenvalues -- 0.76452 0.77888 0.80167 0.83206 0.90007 Alpha virt. eigenvalues -- 0.95106 0.97435 0.99632 1.02049 1.03045 Alpha virt. eigenvalues -- 1.04740 1.09558 1.13768 1.17793 1.20575 Alpha virt. eigenvalues -- 1.28142 1.31688 1.47669 1.58755 1.66290 Alpha virt. eigenvalues -- 1.73986 1.79192 1.89056 2.60560 2.67574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183739 0.532818 0.002234 0.224199 -0.024983 0.003010 2 C 0.532818 5.035141 0.002234 -0.009324 0.381958 -0.015861 3 H 0.002234 0.002234 0.393915 -0.000009 -0.000023 -0.000852 4 H 0.224199 -0.009324 -0.000009 0.354443 -0.000455 -0.000001 5 H -0.024983 0.381958 -0.000023 -0.000455 0.409820 -0.000753 6 H 0.003010 -0.015861 -0.000852 -0.000001 -0.000753 0.340157 7 N -0.041152 0.234192 -0.029392 0.001548 -0.032022 0.330876 8 N 0.273490 -0.056301 -0.027692 -0.024012 0.002787 0.002776 9 C -0.135697 -0.129466 0.370813 0.000743 0.002413 -0.024151 10 C -0.037287 0.003373 0.000847 0.000151 -0.000032 -0.000023 11 H 0.001131 -0.000111 0.000420 0.000092 0.000001 0.000000 12 H 0.001133 -0.000111 0.000421 0.000092 0.000001 0.000000 13 H 0.002658 0.000612 0.000010 -0.003666 0.000002 0.000001 14 Cl -0.055184 0.001355 0.000002 0.106987 0.000046 0.000001 7 8 9 10 11 12 1 C -0.041152 0.273490 -0.135697 -0.037287 0.001131 0.001133 2 C 0.234192 -0.056301 -0.129466 0.003373 -0.000111 -0.000111 3 H -0.029392 -0.027692 0.370813 0.000847 0.000420 0.000421 4 H 0.001548 -0.024012 0.000743 0.000151 0.000092 0.000092 5 H -0.032022 0.002787 0.002413 -0.000032 0.000001 0.000001 6 H 0.330876 0.002776 -0.024151 -0.000023 0.000000 0.000000 7 N 6.994453 -0.087366 0.338285 0.001864 0.000033 0.000033 8 N -0.087366 7.118113 0.356230 0.187819 -0.031817 -0.031813 9 C 0.338285 0.356230 4.818580 -0.042065 -0.002551 -0.002551 10 C 0.001864 0.187819 -0.042065 5.399561 0.356230 0.356244 11 H 0.000033 -0.031817 -0.002551 0.356230 0.493658 -0.030541 12 H 0.000033 -0.031813 -0.002551 0.356244 -0.030541 0.493647 13 H -0.000066 -0.019574 0.001340 0.258874 -0.012659 -0.012650 14 Cl -0.000012 -0.001960 -0.000210 -0.040612 0.000656 0.000655 13 14 1 C 0.002658 -0.055184 2 C 0.000612 0.001355 3 H 0.000010 0.000002 4 H -0.003666 0.106987 5 H 0.000002 0.000046 6 H 0.000001 0.000001 7 N -0.000066 -0.000012 8 N -0.019574 -0.001960 9 C 0.001340 -0.000210 10 C 0.258874 -0.040612 11 H -0.012659 0.000656 12 H -0.012650 0.000655 13 H 0.360415 0.081154 14 Cl 0.081154 17.684683 Mulliken charges: 1 1 C 0.069892 2 C 0.019491 3 H 0.287071 4 H 0.349212 5 H 0.261240 6 H 0.364819 7 N -0.711275 8 N -0.660680 9 C 0.448286 10 C -0.444943 11 H 0.225458 12 H 0.225441 13 H 0.343549 14 Cl -0.777561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419103 2 C 0.280731 7 N -0.346456 8 N -0.660680 9 C 0.735357 10 C 0.349505 14 Cl -0.777561 APT charges: 1 1 C -0.103056 2 C 0.011754 3 H 0.139458 4 H 0.437158 5 H 0.126337 6 H 0.298369 7 N -0.338516 8 N -0.216856 9 C 0.160067 10 C 0.130501 11 H 0.011085 12 H 0.011085 13 H 0.284236 14 Cl -0.951624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.334102 2 C 0.138091 7 N -0.040146 8 N -0.216856 9 C 0.299525 10 C 0.436907 14 Cl -0.951624 Electronic spatial extent (au): = 1239.3411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6218 Y= 2.1087 Z= -0.0005 Tot= 15.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3911 YY= -39.7812 ZZ= -52.0741 XY= 6.1723 XZ= -0.0064 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9756 YY= 10.6343 ZZ= -1.6586 XY= 6.1723 XZ= -0.0064 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.9148 YYY= 1.8718 ZZZ= 0.0001 XYY= -18.5075 XXY= 6.4915 XXZ= 0.0069 XZZ= -2.1243 YZZ= 3.6793 YYZ= -0.0006 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.3780 YYYY= -311.6269 ZZZZ= -58.0236 XXXY= 63.1176 XXXZ= -0.0616 YYYX= 18.4272 YYYZ= 0.0081 ZZZX= -0.0046 ZZZY= -0.0040 XXYY= -234.0907 XXZZ= -224.7000 YYZZ= -69.6533 XXYZ= 0.0031 YYXZ= -0.0070 ZZXY= 0.5585 N-N= 3.375264601517D+02 E-N=-2.378430683987D+03 KE= 7.188146470780D+02 Exact polarizability: 82.169 0.215 64.529 -0.003 0.004 24.240 Approx polarizability: 113.449 -0.204 95.794 -0.009 0.009 30.521 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 --- -6.2380 -3.1641 0.0011 0.0033 0.0040 1.3698 Low frequencies --- 45.3380 162.1734 198.8517 Diagonal vibrational polarizability: 46.2490711 11.1587989 16.0662759 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 -- 45.3201 162.1734 198.8517 Red. masses -- 3.8047 4.9833 15.7318 Frc consts -- 0.0046 0.0772 0.3665 IR Inten -- 0.0768 7.7678 52.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 -0.11 -0.20 0.00 -0.22 0.09 0.00 2 6 0.00 0.00 0.14 -0.22 -0.04 0.00 -0.20 0.04 0.00 3 1 0.00 0.00 -0.43 0.23 0.13 0.00 -0.33 0.01 0.00 4 1 0.00 0.00 0.41 -0.15 -0.31 0.00 -0.19 0.15 0.00 5 1 0.00 0.00 0.21 -0.39 -0.01 0.00 -0.17 0.04 0.00 6 1 0.00 0.00 -0.37 -0.13 0.26 0.00 -0.23 -0.04 0.00 7 7 0.00 0.00 -0.18 -0.09 0.12 0.00 -0.24 0.00 0.00 8 7 0.00 0.00 0.08 0.07 -0.15 0.00 -0.28 0.06 0.00 9 6 0.00 0.00 -0.21 0.09 0.04 0.00 -0.29 0.03 0.00 10 6 0.00 0.00 0.16 0.17 -0.23 0.00 -0.18 -0.03 0.00 11 1 -0.11 0.16 0.28 0.21 -0.22 0.00 -0.09 -0.03 -0.01 12 1 0.11 -0.16 0.28 0.21 -0.22 0.00 -0.12 0.00 -0.01 13 1 0.00 0.00 -0.03 0.15 -0.30 0.00 -0.20 -0.13 0.02 14 17 0.00 0.00 -0.10 0.03 0.18 0.00 0.55 -0.07 0.00 4 5 6 A A A Frequencies -- 200.6778 253.7800 398.6957 Red. masses -- 1.1531 2.6698 2.7791 Frc consts -- 0.0274 0.1013 0.2603 IR Inten -- 0.7168 5.6359 18.4205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.12 -0.02 0.15 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.12 0.08 0.02 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.16 -0.25 -0.08 0.00 4 1 0.00 0.00 0.06 0.00 0.00 0.13 -0.01 0.20 0.00 5 1 0.00 0.00 -0.06 0.00 0.00 -0.30 0.21 0.00 0.00 6 1 0.00 0.00 -0.08 0.00 0.00 -0.22 0.02 -0.19 0.00 7 7 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.01 -0.08 0.00 8 7 0.00 0.00 0.07 0.00 0.00 0.21 -0.10 0.10 0.00 9 6 0.00 0.00 0.02 0.00 0.00 0.13 -0.14 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.22 -0.17 0.00 11 1 0.36 -0.38 -0.31 -0.40 -0.03 -0.15 0.44 -0.12 0.00 12 1 -0.36 0.38 -0.31 0.40 0.03 -0.15 0.44 -0.12 0.00 13 1 0.00 0.00 0.48 0.00 0.00 -0.56 0.09 -0.48 0.00 14 17 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 0.02 0.00 7 8 9 A A A Frequencies -- 643.5351 649.9685 666.6443 Red. masses -- 4.9276 2.8296 2.8721 Frc consts -- 1.2024 0.7043 0.7520 IR Inten -- 3.4029 7.1036 29.7417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 -0.25 2 6 -0.13 -0.14 0.00 0.00 0.00 -0.22 0.00 0.00 0.10 3 1 -0.17 -0.21 0.00 0.00 0.00 -0.59 0.00 0.00 -0.69 4 1 -0.17 -0.21 0.00 0.00 0.00 0.16 0.00 0.00 -0.43 5 1 -0.08 -0.15 0.00 0.00 0.00 -0.57 0.00 0.00 0.26 6 1 -0.12 -0.06 0.00 0.00 0.00 0.38 0.00 0.00 -0.17 7 7 -0.10 -0.13 0.00 0.00 0.00 0.24 0.00 0.00 0.03 8 7 0.05 0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.26 9 6 -0.03 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 -0.12 10 6 0.30 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.22 0.34 -0.02 -0.01 -0.02 0.00 -0.15 -0.14 -0.05 12 1 0.22 0.34 0.02 0.01 0.02 0.00 0.15 0.14 -0.05 13 1 0.25 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 14 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 729.0865 811.1910 867.4527 Red. masses -- 1.1983 1.3411 1.4498 Frc consts -- 0.3753 0.5200 0.6428 IR Inten -- 158.6464 22.3242 11.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.09 3 1 0.00 0.00 0.22 0.00 0.00 -0.50 0.00 0.00 0.73 4 1 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.13 5 1 0.00 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.55 6 1 0.00 0.00 0.96 0.00 0.00 0.10 0.00 0.00 -0.30 7 7 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.08 8 7 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 9 6 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.05 -0.05 -0.02 12 1 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.05 0.05 -0.02 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 953.2593 1008.6650 1053.4802 Red. masses -- 5.0189 3.5983 2.3576 Frc consts -- 2.6871 2.1570 1.5416 IR Inten -- 16.4872 22.4147 48.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.10 0.00 0.28 -0.28 0.00 -0.02 0.03 0.00 2 6 -0.03 -0.28 0.00 0.06 0.05 0.00 -0.15 0.23 0.00 3 1 -0.43 -0.09 0.00 -0.28 0.04 0.00 -0.39 -0.27 0.00 4 1 -0.18 0.04 0.00 0.43 -0.02 0.00 -0.11 -0.25 0.00 5 1 -0.39 -0.24 0.00 -0.56 0.14 0.00 -0.40 0.29 0.00 6 1 0.36 0.18 0.00 0.03 -0.21 0.00 0.25 -0.44 0.00 7 7 0.38 0.06 0.00 -0.03 0.08 0.00 0.16 -0.08 0.00 8 7 -0.11 0.14 0.00 -0.11 -0.01 0.00 0.06 -0.04 0.00 9 6 0.00 0.16 0.00 -0.19 0.08 0.00 -0.04 -0.04 0.00 10 6 -0.06 0.00 0.00 0.03 0.07 0.00 0.03 -0.02 0.00 11 1 0.11 0.04 0.00 0.22 0.09 -0.02 -0.16 -0.04 0.02 12 1 0.11 0.04 0.00 0.22 0.09 0.02 -0.16 -0.04 -0.02 13 1 -0.12 -0.15 0.00 -0.06 -0.11 0.00 0.09 0.13 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.6942 1112.6230 1151.3695 Red. masses -- 1.1947 1.9881 1.3513 Frc consts -- 0.8160 1.4501 1.0554 IR Inten -- 13.9003 9.4814 26.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.03 -0.04 0.00 0.06 0.08 0.00 2 6 0.00 0.00 0.04 -0.04 0.07 0.00 -0.03 -0.05 0.00 3 1 0.00 0.00 0.02 -0.07 -0.28 0.00 -0.26 -0.29 0.00 4 1 0.00 0.00 0.96 -0.04 -0.27 0.00 0.22 0.55 0.00 5 1 0.00 0.00 -0.19 -0.04 0.08 0.00 -0.51 0.01 0.00 6 1 0.00 0.00 0.03 -0.07 0.23 0.00 -0.10 0.40 0.00 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 8 7 0.00 0.00 0.01 0.02 0.14 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.11 -0.15 0.00 0.02 -0.11 0.00 10 6 0.00 0.00 0.02 -0.14 0.00 0.00 0.03 -0.03 0.00 11 1 -0.05 -0.07 -0.02 0.45 0.07 -0.05 -0.10 -0.03 0.02 12 1 0.05 0.07 -0.02 0.45 0.07 0.05 -0.10 -0.03 -0.02 13 1 0.00 0.00 -0.05 -0.32 -0.41 0.00 0.08 0.12 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1182.5851 1183.7680 1275.3941 Red. masses -- 1.2005 1.3050 4.5169 Frc consts -- 0.9892 1.0775 4.3289 IR Inten -- 22.8759 0.0043 6.6056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 -0.02 0.09 -0.06 0.00 2 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.10 0.00 3 1 0.59 0.33 0.00 0.00 0.00 0.03 -0.16 0.07 0.00 4 1 0.07 0.31 0.00 0.00 0.00 0.12 0.18 0.10 0.00 5 1 -0.48 0.05 0.00 0.00 0.00 -0.01 -0.29 -0.09 0.00 6 1 0.08 -0.31 0.00 0.00 0.00 -0.01 -0.09 -0.51 0.00 7 7 0.02 -0.07 0.00 0.00 0.00 0.00 -0.15 -0.17 0.00 8 7 -0.04 -0.02 0.00 0.00 0.00 0.09 0.18 0.32 0.00 9 6 0.04 0.00 0.00 0.00 0.00 -0.01 0.06 0.17 0.00 10 6 -0.02 0.04 0.00 0.00 0.00 -0.13 -0.05 -0.18 0.00 11 1 0.18 0.03 -0.04 0.37 0.52 0.15 -0.26 -0.01 0.14 12 1 0.18 0.02 0.04 -0.37 -0.52 0.16 -0.26 -0.01 -0.14 13 1 -0.10 -0.14 0.00 0.00 0.00 0.30 0.15 0.30 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1326.3466 1348.9550 1444.0309 Red. masses -- 1.4340 2.9837 1.9554 Frc consts -- 1.4863 3.1989 2.4024 IR Inten -- 71.1872 32.6345 4.6954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 0.17 0.00 0.14 0.06 0.00 2 6 -0.13 0.03 0.00 0.04 -0.13 0.00 -0.13 -0.01 0.00 3 1 -0.28 -0.11 0.00 -0.37 -0.02 0.00 0.16 0.25 0.00 4 1 0.24 0.65 0.00 -0.14 -0.32 0.00 0.07 -0.33 0.00 5 1 0.53 -0.08 0.00 -0.31 -0.09 0.00 0.10 -0.05 0.00 6 1 0.02 -0.09 0.00 -0.01 -0.19 0.00 -0.17 0.82 0.00 7 7 0.01 -0.03 0.00 -0.05 0.04 0.00 0.07 -0.15 0.00 8 7 0.03 -0.07 0.00 0.24 -0.13 0.00 -0.01 -0.01 0.00 9 6 0.05 0.09 0.00 -0.15 0.08 0.00 -0.08 0.07 0.00 10 6 -0.04 0.03 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 11 1 0.21 0.01 -0.06 0.44 -0.03 -0.13 0.00 0.00 0.00 12 1 0.22 0.01 0.06 0.44 -0.03 0.13 0.00 0.00 0.00 13 1 -0.07 -0.02 0.00 -0.13 -0.02 0.00 -0.01 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1482.0985 1541.6697 1555.3393 Red. masses -- 1.7229 1.5050 1.4420 Frc consts -- 2.2298 2.1076 2.0552 IR Inten -- 8.3158 23.2203 34.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.03 0.02 0.00 -0.09 -0.07 0.00 2 6 0.04 -0.01 0.00 0.07 0.02 0.00 0.11 0.07 0.00 3 1 -0.34 -0.19 0.00 -0.22 -0.11 0.00 -0.02 0.03 0.00 4 1 -0.05 -0.17 0.00 -0.07 -0.07 0.00 -0.06 0.13 0.00 5 1 -0.21 0.03 0.00 -0.20 0.07 0.00 -0.19 0.14 0.00 6 1 -0.08 -0.01 0.00 -0.08 0.12 0.00 -0.10 0.30 0.00 7 7 -0.06 -0.06 0.00 -0.03 -0.07 0.00 -0.01 -0.08 0.00 8 7 -0.06 -0.04 0.00 -0.06 -0.08 0.00 -0.01 0.01 0.00 9 6 0.15 0.11 0.00 0.10 0.09 0.00 0.01 0.04 0.00 10 6 0.04 0.09 0.00 -0.01 -0.05 0.00 -0.03 0.00 0.00 11 1 -0.22 -0.34 -0.22 0.11 0.53 0.34 0.25 -0.29 -0.23 12 1 -0.22 -0.34 0.22 0.11 0.53 -0.34 0.25 -0.29 0.23 13 1 -0.20 -0.49 0.00 0.04 0.08 0.00 0.22 0.58 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1577.8530 1614.2043 2857.1139 Red. masses -- 1.0448 1.8973 1.1097 Frc consts -- 1.5325 2.9127 5.3370 IR Inten -- 24.0358 1.9028 344.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 0.10 0.00 -0.08 0.02 0.00 2 6 0.00 0.00 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.06 -0.14 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.01 0.01 -0.40 0.00 0.80 -0.25 0.00 5 1 0.00 0.00 0.00 0.12 -0.13 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.09 -0.33 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.11 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.04 -0.01 0.00 11 1 -0.44 0.01 0.06 0.22 -0.10 -0.09 0.01 -0.04 0.06 12 1 0.44 -0.01 0.06 0.22 -0.10 0.09 0.01 -0.04 -0.06 13 1 0.00 0.00 0.77 0.27 0.62 0.00 -0.49 0.20 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2917.4791 3112.3307 3162.6068 Red. masses -- 1.0785 1.0678 1.1063 Frc consts -- 5.4084 6.0944 6.5194 IR Inten -- 887.0484 23.9521 10.2497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.50 -0.15 0.00 0.03 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.01 0.00 -0.03 0.07 0.00 0.00 0.00 -0.09 11 1 -0.02 0.08 -0.13 0.09 -0.36 0.58 0.11 -0.39 0.58 12 1 -0.02 0.08 0.13 0.09 -0.36 -0.58 -0.11 0.39 0.58 13 1 0.76 -0.33 0.00 0.18 -0.07 0.00 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3328.1746 3338.0415 3579.7856 Red. masses -- 1.0999 1.1018 1.0824 Frc consts -- 7.1784 7.2334 8.1723 IR Inten -- 19.3300 1.5832 111.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 3 1 -0.51 0.82 0.00 0.13 -0.20 0.00 0.01 -0.02 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.24 0.00 0.15 0.95 0.00 0.00 0.02 0.00 6 1 0.03 0.00 0.00 -0.03 -0.01 0.00 0.97 0.24 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 -0.08 0.00 -0.01 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 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 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 118.02978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.201411703.294032100.83522 X 0.99991 0.01339 -0.00001 Y -0.01339 0.99991 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21167 0.05085 0.04123 Rotational constants (GHZ): 4.41040 1.05956 0.85906 Zero-point vibrational energy 297937.4 (Joules/Mol) 71.20875 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.21 233.33 286.10 288.73 365.13 (Kelvin) 573.63 925.90 935.16 959.15 1048.99 1167.12 1248.07 1371.53 1451.24 1515.72 1549.12 1600.82 1656.56 1701.48 1703.18 1835.01 1908.32 1940.85 2077.64 2132.41 2218.12 2237.79 2270.18 2322.48 4110.75 4197.60 4477.95 4550.29 4788.50 4802.70 5150.51 Zero-point correction= 0.113478 (Hartree/Particle) Thermal correction to Energy= 0.120603 Thermal correction to Enthalpy= 0.121547 Thermal correction to Gibbs Free Energy= 0.080744 Sum of electronic and zero-point Energies= -722.552722 Sum of electronic and thermal Energies= -722.545597 Sum of electronic and thermal Enthalpies= -722.544653 Sum of electronic and thermal Free Energies= -722.585457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.680 24.645 85.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.772 Vibrational 73.902 18.684 16.894 Vibration 1 0.595 1.979 5.012 Vibration 2 0.622 1.889 2.524 Vibration 3 0.637 1.841 2.144 Vibration 4 0.638 1.839 2.127 Vibration 5 0.665 1.756 1.704 Vibration 6 0.765 1.473 0.967 Q Log10(Q) Ln(Q) Total Bot 0.725227D-37 -37.139526 -85.516919 Total V=0 0.113986D+16 15.056852 34.669684 Vib (Bot) 0.332183D-50 -50.478622 -116.231323 Vib (Bot) 1 0.456336D+01 0.659285 1.518060 Vib (Bot) 2 0.124576D+01 0.095435 0.219747 Vib (Bot) 3 0.100317D+01 0.001375 0.003166 Vib (Bot) 4 0.993350D+00 -0.002898 -0.006672 Vib (Bot) 5 0.767672D+00 -0.114824 -0.264393 Vib (Bot) 6 0.447474D+00 -0.349232 -0.804136 Vib (V=0) 0.522103D+02 1.717756 3.955279 Vib (V=0) 1 0.509067D+01 0.706775 1.627410 Vib (V=0) 2 0.184236D+01 0.265374 0.611046 Vib (V=0) 3 0.162087D+01 0.209749 0.482964 Vib (V=0) 4 0.161209D+01 0.207389 0.477532 Vib (V=0) 5 0.141614D+01 0.151107 0.347938 Vib (V=0) 6 0.117099D+01 0.068555 0.157853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.433167D+06 5.636655 12.978878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072553 -0.000078574 0.000008010 2 6 0.000040893 0.000002886 -0.000000655 3 1 -0.000058951 0.000016362 -0.000003002 4 1 0.000026642 0.000064473 -0.000005605 5 1 0.000004215 0.000003834 -0.000000371 6 1 0.000008839 0.000017331 -0.000001639 7 7 -0.000002663 -0.000029068 -0.000001374 8 7 0.000010300 0.000027438 -0.000007108 9 6 0.000038122 -0.000013041 0.000010556 10 6 -0.000026220 0.000019424 0.000004727 11 1 0.000004761 -0.000001222 -0.000001607 12 1 0.000010180 -0.000006328 0.000003465 13 1 0.000003382 -0.000007473 -0.000008559 14 17 0.000013051 -0.000016043 0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078574 RMS 0.000025631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088469 RMS 0.000019760 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 --- 0.00046 0.00459 0.00989 0.01139 0.01212 Eigenvalues --- 0.01489 0.01908 0.02183 0.04830 0.05832 Eigenvalues --- 0.06083 0.06974 0.07534 0.10184 0.11075 Eigenvalues --- 0.11713 0.12921 0.14469 0.18838 0.20898 Eigenvalues --- 0.21769 0.23630 0.29573 0.29986 0.30671 Eigenvalues --- 0.34246 0.34625 0.35211 0.38727 0.38785 Eigenvalues --- 0.39441 0.43325 0.45681 0.47102 0.55191 Eigenvalues --- 0.71270 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032127 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58162 0.00001 0.00000 0.00004 0.00004 2.58165 R2 2.08734 -0.00003 0.00000 -0.00020 -0.00020 2.08714 R3 2.65064 0.00001 0.00000 -0.00014 -0.00014 2.65050 R4 2.02827 0.00001 0.00000 0.00001 0.00001 2.02828 R5 2.64997 0.00000 0.00000 0.00001 0.00001 2.64998 R6 2.02948 0.00006 0.00000 0.00015 0.00015 2.02963 R7 4.03241 0.00002 0.00000 0.00064 0.00064 4.03305 R8 1.91604 0.00002 0.00000 0.00004 0.00004 1.91608 R9 2.55548 0.00001 0.00000 0.00002 0.00002 2.55550 R10 2.53801 0.00000 0.00000 0.00003 0.00003 2.53805 R11 2.82775 0.00000 0.00000 0.00001 0.00001 2.82776 R12 2.06311 0.00000 0.00000 -0.00002 -0.00002 2.06309 R13 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06309 R14 2.09040 0.00001 0.00000 0.00005 0.00005 2.09045 A1 2.36008 -0.00009 0.00000 -0.00055 -0.00055 2.35953 A2 1.85619 0.00000 0.00000 0.00006 0.00006 1.85625 A3 2.06692 0.00009 0.00000 0.00049 0.00049 2.06741 A4 2.27706 0.00000 0.00000 0.00006 0.00006 2.27712 A5 1.86915 -0.00001 0.00000 -0.00007 -0.00007 1.86908 A6 2.13697 0.00000 0.00000 0.00002 0.00002 2.13699 A7 2.64011 0.00006 0.00000 -0.00029 -0.00029 2.63982 A8 2.19298 -0.00001 0.00000 -0.00008 -0.00008 2.19291 A9 1.90544 0.00001 0.00000 0.00004 0.00004 1.90548 A10 2.18476 0.00000 0.00000 0.00004 0.00004 2.18480 A11 1.91830 0.00000 0.00000 0.00002 0.00002 1.91832 A12 2.16088 0.00001 0.00000 -0.00012 -0.00012 2.16076 A13 2.20400 -0.00001 0.00000 0.00010 0.00010 2.20410 A14 2.20365 0.00001 0.00000 0.00005 0.00005 2.20371 A15 2.20384 0.00000 0.00000 -0.00001 -0.00001 2.20383 A16 1.87569 -0.00001 0.00000 -0.00004 -0.00004 1.87565 A17 1.90108 0.00000 0.00000 0.00003 0.00003 1.90111 A18 1.90108 0.00000 0.00000 0.00003 0.00003 1.90111 A19 1.85232 0.00000 0.00000 -0.00004 -0.00004 1.85227 A20 1.93808 0.00000 0.00000 0.00008 0.00008 1.93816 A21 1.93432 0.00000 0.00000 0.00000 0.00000 1.93433 A22 1.93443 -0.00001 0.00000 -0.00010 -0.00010 1.93433 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 3.14141 0.00000 0.00000 0.00018 0.00018 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -3.14039 0.00000 0.00000 -0.00122 -0.00122 3.14158 D6 0.00103 0.00000 0.00000 -0.00104 -0.00104 -0.00001 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D9 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D10 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D11 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D18 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D19 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D21 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D22 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D23 2.08299 0.00000 0.00000 0.00040 0.00040 2.08340 D24 -2.08392 0.00000 0.00000 0.00053 0.00053 -2.08339 D25 -0.00040 0.00000 0.00000 0.00041 0.00041 0.00000 D26 -1.05863 0.00000 0.00000 0.00043 0.00043 -1.05820 D27 1.05765 0.00000 0.00000 0.00056 0.00056 1.05821 D28 3.14117 0.00000 0.00000 0.00043 0.00043 -3.14159 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.447408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3661 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4027 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,9) 1.074 -DE/DX = 0.0001 ! ! R7 R(4,14) 2.1339 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0139 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3523 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3431 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,4) 135.2225 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 106.3518 -DE/DX = 0.0 ! ! A3 A(4,1,8) 118.4257 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 130.4662 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.0943 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.4395 -DE/DX = 0.0 ! ! A7 A(1,4,14) 151.2673 -DE/DX = 0.0001 ! ! A8 A(2,7,6) 125.6487 -DE/DX = 0.0 ! ! A9 A(2,7,9) 109.1737 -DE/DX = 0.0 ! ! A10 A(6,7,9) 125.1777 -DE/DX = 0.0 ! ! A11 A(1,8,9) 109.9108 -DE/DX = 0.0 ! ! A12 A(1,8,10) 123.8091 -DE/DX = 0.0 ! ! A13 A(9,8,10) 126.2801 -DE/DX = 0.0 ! ! A14 A(3,9,7) 126.26 -DE/DX = 0.0 ! ! A15 A(3,9,8) 126.2706 -DE/DX = 0.0 ! ! A16 A(7,9,8) 107.4694 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.9236 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.9239 -DE/DX = 0.0 ! ! A19 A(8,10,13) 106.1299 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0437 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8287 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8346 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.009 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -180.0103 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,4,14) 180.069 -DE/DX = 0.0 ! ! D6 D(8,1,4,14) 0.0592 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -179.9986 -DE/DX = 0.0 ! ! D9 D(4,1,8,9) 180.0099 -DE/DX = 0.0 ! ! D10 D(4,1,8,10) 0.0086 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9993 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -0.0004 -DE/DX = 0.0 ! ! D13 D(5,2,7,6) -0.0019 -DE/DX = 0.0 ! ! D14 D(5,2,7,9) -180.0016 -DE/DX = 0.0 ! ! D15 D(2,7,9,3) 179.996 -DE/DX = 0.0 ! ! D16 D(2,7,9,8) 0.0021 -DE/DX = 0.0 ! ! D17 D(6,7,9,3) -0.0038 -DE/DX = 0.0 ! ! D18 D(6,7,9,8) -179.9976 -DE/DX = 0.0 ! ! D19 D(1,8,9,3) -179.9968 -DE/DX = 0.0 ! ! D20 D(1,8,9,7) -0.003 -DE/DX = 0.0 ! ! D21 D(10,8,9,3) 0.0045 -DE/DX = 0.0 ! ! D22 D(10,8,9,7) 179.9984 -DE/DX = 0.0 ! ! D23 D(1,8,10,11) 119.3467 -DE/DX = 0.0 ! ! D24 D(1,8,10,12) -119.3998 -DE/DX = 0.0 ! ! D25 D(1,8,10,13) -0.023 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -60.6548 -DE/DX = 0.0 ! ! D27 D(9,8,10,12) 60.5987 -DE/DX = 0.0 ! ! D28 D(9,8,10,13) -180.0245 -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 0.620185D+01 0.157635D+02 0.525814D+02 x -0.230492D+01 -0.585853D+01 -0.195420D+02 y 0.575573D+01 0.146296D+02 0.487991D+02 z -0.147817D+00 -0.375713D+00 -0.125324D+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 0.569793D+02 0.844347D+01 0.939463D+01 aniso 0.514319D+02 0.762142D+01 0.847997D+01 xx 0.654771D+02 0.970271D+01 0.107957D+02 yx -0.398042D+01 -0.589837D+00 -0.656282D+00 yy 0.811870D+02 0.120307D+02 0.133859D+02 zx 0.312800D+00 0.463522D-01 0.515738D-01 zy -0.136860D+01 -0.202806D+00 -0.225652D+00 zz 0.242740D+02 0.359703D+01 0.400224D+01 ---------------------------------------------------------------------- Dipole orientation: 6 2.96602312 1.27122433 -5.78620408 6 4.48966307 1.88889924 -3.79578906 1 -0.60768376 -0.17409921 -0.91530618 1 3.14224512 1.34209363 -7.86488186 1 6.36940612 2.65007546 -3.76359381 1 3.77537786 1.60114133 0.20657965 7 3.13908147 1.34285598 -1.58216955 7 0.70779231 0.35716760 -4.74180176 6 0.84261078 0.41278000 -2.20798121 6 -1.49051555 -0.53360346 -6.28132779 1 -1.85492530 -2.51633728 -5.84271389 1 -3.13240529 0.63606944 -5.84259396 1 -0.92871685 -0.30599728 -8.28191722 17 1.65068519 0.73951037 -11.56251646 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620185D+01 0.157635D+02 0.525814D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620185D+01 0.157635D+02 0.525814D+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 0.569793D+02 0.844347D+01 0.939463D+01 aniso 0.514319D+02 0.762142D+01 0.847997D+01 xx 0.591726D+02 0.876847D+01 0.975624D+01 yx 0.141466D+02 0.209631D+01 0.233245D+01 yy 0.299688D+02 0.444092D+01 0.494119D+01 zx 0.235776D+01 0.349384D+00 0.388742D+00 zy 0.960770D+00 0.142371D+00 0.158410D+00 zz 0.817966D+02 0.121210D+02 0.134864D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|WOLFEKATE|15-May-2026 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq| |KATW_RINGB_OPTFREQ1||0,1|C,2.7231255998,-2.2079367641,0.0319917263|C, 3.139353988,-0.907073401,0.0031933676|H,-0.1286110396,-0.5739816183,-0 .0224662343|H,3.2252464956,-3.1914371638,0.0580619519|H,4.1293135346,- 0.4923957811,-0.0013473776|H,1.9739063224,0.9070631491,-0.0464435832|N 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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 13:56:33 2026.