Entering Link 1 = C:\G16W\l1.exe PID= 14152. 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 01-May-2026 ****************************************** %mem=2GB %chk=D:\IH_ionpair_a_optimisation.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; ------------------------ ion pair a) optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84906 1.48881 0.00374 C -1.55632 -0.68793 0.00374 C -0.14179 -0.68793 0.00374 H -0.84906 2.55273 0.00374 H -2.18168 -1.54866 0.00374 H 0.48357 -1.54866 0.00374 H 1.30717 0.98614 0.00374 N -1.99344 0.65737 0.00374 N 0.29533 0.65737 0.00374 C -3.39149 1.11162 0.00374 H -3.72925 1.22631 -1.00506 H -4.0014 0.38872 0.50406 H -3.46146 2.05049 0.51221 Cl 2.50859 1.3765 0.00374 Add virtual bond connecting atoms Cl14 and H7 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0639 estimate D2E/DX2 ! ! R2 R(1,8) 1.4145 estimate D2E/DX2 ! ! R3 R(1,9) 1.4145 estimate D2E/DX2 ! ! R4 R(2,3) 1.4145 estimate D2E/DX2 ! ! R5 R(2,5) 1.0639 estimate D2E/DX2 ! ! R6 R(2,8) 1.4145 estimate D2E/DX2 ! ! R7 R(3,6) 1.0639 estimate D2E/DX2 ! ! R8 R(3,9) 1.4145 estimate D2E/DX2 ! ! R9 R(7,9) 1.0639 estimate D2E/DX2 ! ! R10 R(7,14) 1.2632 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(4,1,8) 126.0 estimate D2E/DX2 ! ! A2 A(4,1,9) 126.0 estimate D2E/DX2 ! ! A3 A(8,1,9) 108.0 estimate D2E/DX2 ! ! A4 A(3,2,5) 126.0 estimate D2E/DX2 ! ! A5 A(3,2,8) 108.0 estimate D2E/DX2 ! ! A6 A(5,2,8) 126.0001 estimate D2E/DX2 ! ! A7 A(2,3,6) 126.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.0 estimate D2E/DX2 ! ! A9 A(6,3,9) 126.0001 estimate D2E/DX2 ! ! A10 A(1,8,2) 108.0 estimate D2E/DX2 ! ! A11 A(1,8,10) 126.0 estimate D2E/DX2 ! ! A12 A(2,8,10) 126.0 estimate D2E/DX2 ! ! A13 A(1,9,3) 108.0 estimate D2E/DX2 ! ! A14 A(1,9,7) 126.0 estimate D2E/DX2 ! ! A15 A(3,9,7) 126.0 estimate D2E/DX2 ! ! A16 A(8,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(8,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A22 L(9,7,14,4,-1) 180.0 estimate D2E/DX2 ! ! A23 L(9,7,14,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,8,2) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,8,10) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,8,10) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,9,3) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,9,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,9,3) 0.0 estimate D2E/DX2 ! ! D8 D(8,1,9,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,8,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,8,10) 180.0 estimate D2E/DX2 ! ! D15 D(5,2,8,1) 180.0 estimate D2E/DX2 ! ! D16 D(5,2,8,10) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,9,1) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,9,7) 180.0 estimate D2E/DX2 ! ! D19 D(6,3,9,1) 180.0 estimate D2E/DX2 ! ! D20 D(6,3,9,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,8,10,11) 89.733 estimate D2E/DX2 ! ! D22 D(1,8,10,12) -150.267 estimate D2E/DX2 ! ! D23 D(1,8,10,13) -30.267 estimate D2E/DX2 ! ! D24 D(2,8,10,11) -90.267 estimate D2E/DX2 ! ! D25 D(2,8,10,12) 29.733 estimate D2E/DX2 ! ! D26 D(2,8,10,13) 149.733 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= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849057 1.488812 0.003738 2 6 0 -1.556325 -0.687934 0.003738 3 6 0 -0.141789 -0.687934 0.003738 4 1 0 -0.849057 2.552728 0.003738 5 1 0 -2.181679 -1.548661 0.003738 6 1 0 0.483565 -1.548661 0.003738 7 1 0 1.307171 0.986137 0.003738 8 7 0 -1.993440 0.657369 0.003738 9 7 0 0.295326 0.657369 0.003738 10 6 0 -3.391493 1.111624 0.003738 11 1 0 -3.729250 1.226311 -1.005057 12 1 0 -4.001399 0.388721 0.504064 13 1 0 -3.461460 2.050487 0.512206 14 17 0 2.508590 1.376501 0.003738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288766 0.000000 3 C 2.288766 1.414536 0.000000 4 H 1.063916 3.316944 3.316944 0.000000 5 H 3.316945 1.063917 2.214047 4.312456 0.000000 6 H 3.316945 2.214047 1.063917 4.312456 2.665244 7 H 2.214046 3.316945 2.214046 2.665244 4.312456 8 N 1.414535 1.414535 2.288766 2.214046 2.214047 9 N 1.414535 2.288766 1.414535 2.214046 3.316945 10 C 2.570263 2.570263 3.714698 2.922459 2.922459 11 H 3.063019 3.066530 4.189496 3.327546 3.333633 12 H 3.376061 2.718069 4.038082 3.856231 2.704655 13 H 2.720049 3.374467 4.333325 2.708401 3.853602 14 Cl 3.359524 4.559103 3.359523 3.557710 5.527675 6 7 8 9 10 6 H 0.000000 7 H 2.665244 0.000000 8 N 3.316945 3.316945 0.000000 9 N 2.214047 1.063917 2.288766 0.000000 10 C 4.700339 4.700340 1.470000 3.714698 0.000000 11 H 5.144506 5.142071 2.086720 4.187908 1.070000 12 H 4.911077 5.365459 2.086720 4.334091 1.070000 13 H 5.364292 4.912354 2.086720 4.038906 1.070000 14 Cl 3.557709 1.263246 4.559103 2.327162 5.906025 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 6.320670 6.603483 6.029452 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 -0.465239 -0.844974 0.000000 2 6 0 -1.446315 1.222861 0.000000 3 6 0 -0.043503 1.404601 0.000000 4 1 0 -0.328546 -1.900072 0.000000 5 1 0 -2.177073 1.996108 0.000000 6 1 0 0.466081 2.338541 0.000000 7 1 0 1.608534 -0.069431 0.000000 8 7 0 -1.706962 -0.167453 0.000000 9 7 0 0.562835 0.126609 0.000000 10 6 0 -3.035065 -0.797566 0.000000 11 1 0 -3.355288 -0.954698 1.008795 12 1 0 -3.732795 -0.159016 -0.500326 13 1 0 -2.983826 -1.737637 -0.508469 14 17 0 2.850149 -0.302201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3005737 0.9912910 0.8610203 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 342.2822714574 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= 7.11D-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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.596843707 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0044 ********************************************************************** 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 -- -100.65914 -14.37981 -14.30251 -10.24513 -10.20996 Alpha occ. eigenvalues -- -10.20575 -10.19581 -9.23791 -7.00628 -7.00175 Alpha occ. eigenvalues -- -7.00163 -1.05144 -0.94327 -0.80868 -0.77420 Alpha occ. eigenvalues -- -0.74539 -0.64313 -0.63186 -0.58594 -0.51620 Alpha occ. eigenvalues -- -0.51000 -0.49535 -0.47847 -0.46701 -0.44446 Alpha occ. eigenvalues -- -0.43633 -0.32476 -0.27300 -0.21685 -0.21260 Alpha occ. eigenvalues -- -0.20835 Alpha virt. eigenvalues -- -0.03841 0.00595 0.08242 0.10315 0.10900 Alpha virt. eigenvalues -- 0.11542 0.13470 0.14620 0.15628 0.19309 Alpha virt. eigenvalues -- 0.20434 0.29742 0.32035 0.38328 0.45216 Alpha virt. eigenvalues -- 0.56138 0.57659 0.59774 0.62272 0.62949 Alpha virt. eigenvalues -- 0.66851 0.68216 0.68925 0.70512 0.73284 Alpha virt. eigenvalues -- 0.78258 0.79690 0.80783 0.82442 0.83936 Alpha virt. eigenvalues -- 0.93542 0.94762 0.97939 0.99535 1.04819 Alpha virt. eigenvalues -- 1.06905 1.14479 1.15189 1.17999 1.22680 Alpha virt. eigenvalues -- 1.33659 1.35889 1.48055 1.65268 1.66905 Alpha virt. eigenvalues -- 1.68487 1.79442 1.97067 2.66021 2.73762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888009 -0.124255 -0.127733 0.370973 0.003135 0.003215 2 C -0.124255 5.059076 0.498540 0.001609 0.370463 -0.038621 3 C -0.127733 0.498540 4.967603 0.002717 -0.026333 0.384366 4 H 0.370973 0.001609 0.002717 0.404291 -0.000022 -0.000020 5 H 0.003135 0.370463 -0.026333 -0.000022 0.443814 -0.000469 6 H 0.003215 -0.038621 0.384366 -0.000020 -0.000469 0.424677 7 H -0.011368 0.000848 -0.009985 0.000756 0.000014 0.000238 8 N 0.313403 0.286613 -0.051387 -0.031866 -0.030523 0.001984 9 N 0.387939 -0.052991 0.310897 -0.025904 0.002781 -0.026989 10 C -0.032911 -0.032763 0.002762 0.001166 0.000711 -0.000029 11 H -0.000693 -0.000257 -0.000006 0.000011 0.000024 0.000000 12 H 0.001634 -0.002011 0.000155 -0.000039 0.000570 -0.000001 13 H -0.002028 0.001908 -0.000116 0.000933 0.000003 0.000001 14 Cl 0.003433 -0.000687 0.002925 0.002047 0.000014 0.001975 7 8 9 10 11 12 1 C -0.011368 0.313403 0.387939 -0.032911 -0.000693 0.001634 2 C 0.000848 0.286613 -0.052991 -0.032763 -0.000257 -0.002011 3 C -0.009985 -0.051387 0.310897 0.002762 -0.000006 0.000155 4 H 0.000756 -0.031866 -0.025904 0.001166 0.000011 -0.000039 5 H 0.000014 -0.030523 0.002781 0.000711 0.000024 0.000570 6 H 0.000238 0.001984 -0.026989 -0.000029 0.000000 -0.000001 7 H 0.598341 0.000306 -0.088463 0.000024 0.000000 0.000000 8 N 0.000306 7.087765 -0.067852 0.219780 -0.037442 -0.027545 9 N -0.088463 -0.067852 7.445205 0.001936 -0.000008 -0.000061 10 C 0.000024 0.219780 0.001936 5.137600 0.364541 0.368495 11 H 0.000000 -0.037442 -0.000008 0.364541 0.481161 -0.029371 12 H 0.000000 -0.027545 -0.000061 0.368495 -0.029371 0.467454 13 H 0.000000 -0.028978 0.000048 0.369552 -0.029104 -0.022801 14 Cl 0.301010 -0.000319 -0.282888 0.000008 0.000000 0.000000 13 14 1 C -0.002028 0.003433 2 C 0.001908 -0.000687 3 C -0.000116 0.002925 4 H 0.000933 0.002047 5 H 0.000003 0.000014 6 H 0.000001 0.001975 7 H 0.000000 0.301010 8 N -0.028978 -0.000319 9 N 0.000048 -0.282888 10 C 0.369552 0.000008 11 H -0.029104 0.000000 12 H -0.022801 0.000000 13 H 0.467105 0.000000 14 Cl 0.000000 17.444651 Mulliken charges: 1 1 C 0.327247 2 C 0.032528 3 C 0.045596 4 H 0.273347 5 H 0.235819 6 H 0.249672 7 H 0.208279 8 N -0.633938 9 N -0.603650 10 C -0.400873 11 H 0.251144 12 H 0.243522 13 H 0.243477 14 Cl -0.472170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.600594 2 C 0.268347 3 C 0.295268 8 N -0.633938 9 N -0.395371 10 C 0.337270 14 Cl -0.472170 Electronic spatial extent (au): = 1260.3125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4440 Y= 0.4239 Z= -0.0136 Tot= 11.4519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0258 YY= -40.7710 ZZ= -51.9672 XY= 5.1066 XZ= 0.0913 YZ= 0.0313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7712 YY= 10.4837 ZZ= -0.7125 XY= 5.1066 XZ= 0.0913 YZ= 0.0313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.0959 YYY= 3.2146 ZZZ= 0.6946 XYY= -9.8334 XXY= 4.2132 XXZ= -0.5232 XZZ= -1.8010 YZZ= -2.5451 YYZ= -0.6274 XYZ= 0.1577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.2419 YYYY= -223.1476 ZZZZ= -57.4037 XXXY= 39.6773 XXXZ= 2.8982 YYYX= 8.2587 YYYZ= 1.8488 ZZZX= -2.3555 ZZZY= -0.6738 XXYY= -250.4423 XXZZ= -234.4549 YYZZ= -58.3298 XXYZ= -1.3624 YYXZ= 1.6425 ZZXY= 4.8451 N-N= 3.422822714574D+02 E-N=-2.388482501798D+03 KE= 7.194159459918D+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 0.016980496 -0.075569999 -0.000170888 2 6 0.041160881 0.018461593 -0.000385721 3 6 -0.049967825 0.036732915 -0.000476466 4 1 0.000075788 0.007927778 0.000211427 5 1 -0.012534452 -0.002083403 0.000140010 6 1 0.011349216 -0.001997881 0.000137328 7 1 -0.037332770 -0.011299774 0.000099017 8 7 0.042790692 -0.000654227 0.003421448 9 7 -0.206627015 -0.038103947 -0.000270205 10 6 0.009957600 -0.002780534 -0.003069771 11 1 -0.006545361 0.001967457 -0.015440062 12 1 -0.007758914 -0.010191401 0.007896449 13 1 -0.000555841 0.013100234 0.007942249 14 17 0.199007506 0.064491189 -0.000034815 ------------------------------------------------------------------- Cartesian Forces: Max 0.206627015 RMS 0.049851005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209196330 RMS 0.036141492 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00854 0.00854 0.01167 0.01500 Eigenvalues --- 0.01500 0.01500 0.01634 0.01655 0.01747 Eigenvalues --- 0.07537 0.07537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.23179 0.25000 0.33653 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.38010 0.38010 0.38010 Eigenvalues --- 0.38010 0.38506 0.38796 0.43294 0.43294 Eigenvalues --- 0.43294 RFO step: Lambda=-1.59079199D-01 EMin= 7.65814574D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04495070 RMS(Int)= 0.00350484 Iteration 2 RMS(Cart)= 0.00334466 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01051 0.00793 0.00000 0.00794 0.00794 2.01845 R2 2.67308 -0.03810 0.00000 -0.03518 -0.03515 2.63793 R3 2.67308 -0.06070 0.00000 -0.05621 -0.05618 2.61690 R4 2.67309 -0.03855 0.00000 -0.03433 -0.03436 2.63872 R5 2.01051 0.00905 0.00000 0.00906 0.00906 2.01957 R6 2.67308 -0.02674 0.00000 -0.02378 -0.02379 2.64929 R7 2.01051 0.00829 0.00000 0.00830 0.00830 2.01881 R8 2.67308 -0.02492 0.00000 -0.02281 -0.02282 2.65026 R9 2.01051 0.17020 0.00000 0.17037 0.17037 2.18088 R10 2.38719 0.20920 0.00000 0.22781 0.22781 2.61499 R11 2.77790 0.00531 0.00000 0.00555 0.00555 2.78345 R12 2.02201 0.01683 0.00000 0.01710 0.01710 2.03910 R13 2.02201 0.01500 0.00000 0.01524 0.01524 2.03724 R14 2.02201 0.01530 0.00000 0.01554 0.01554 2.03755 A1 2.19911 -0.00429 0.00000 -0.00513 -0.00515 2.19396 A2 2.19911 -0.00445 0.00000 -0.00538 -0.00541 2.19371 A3 1.88496 0.00874 0.00000 0.01051 0.01056 1.89551 A4 2.19911 0.01375 0.00000 0.02094 0.02096 2.22008 A5 1.88496 -0.00958 0.00000 -0.01157 -0.01161 1.87335 A6 2.19912 -0.00417 0.00000 -0.00938 -0.00935 2.18976 A7 2.19911 0.00556 0.00000 0.00954 0.00956 2.20868 A8 1.88496 0.00499 0.00000 0.00815 0.00811 1.89307 A9 2.19912 -0.01054 0.00000 -0.01769 -0.01767 2.18144 A10 1.88496 -0.00024 0.00000 -0.00010 -0.00009 1.88486 A11 2.19912 -0.00026 0.00000 -0.00045 -0.00045 2.19866 A12 2.19911 0.00050 0.00000 0.00055 0.00055 2.19966 A13 1.88496 -0.00390 0.00000 -0.00699 -0.00697 1.87799 A14 2.19912 0.00151 0.00000 0.00275 0.00274 2.20185 A15 2.19911 0.00239 0.00000 0.00424 0.00423 2.20334 A16 1.91063 0.00261 0.00000 0.00473 0.00473 1.91536 A17 1.91063 -0.00160 0.00000 -0.00289 -0.00289 1.90774 A18 1.91063 -0.00109 0.00000 -0.00197 -0.00197 1.90866 A19 1.91063 0.00001 0.00000 0.00026 0.00027 1.91090 A20 1.91063 -0.00002 0.00000 0.00033 0.00033 1.91096 A21 1.91063 0.00009 0.00000 -0.00046 -0.00046 1.91017 A22 3.14159 0.00038 0.00000 0.00124 0.00124 3.14283 A23 3.14159 0.00007 0.00000 0.00022 0.00022 3.14181 D1 3.14159 0.00005 0.00000 0.00013 0.00013 -3.14146 D2 0.00000 0.00034 0.00000 0.00106 0.00106 0.00106 D3 0.00000 0.00010 0.00000 0.00029 0.00029 0.00029 D4 3.14159 0.00039 0.00000 0.00121 0.00121 -3.14038 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00000 0.00004 0.00000 0.00012 0.00011 0.00011 D7 0.00000 -0.00005 0.00000 -0.00015 -0.00015 -0.00015 D8 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D9 0.00000 -0.00010 0.00000 -0.00030 -0.00031 -0.00031 D10 3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14156 D11 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D12 0.00000 0.00008 0.00000 0.00023 0.00023 0.00023 D13 0.00000 -0.00011 0.00000 -0.00032 -0.00032 -0.00032 D14 3.14159 -0.00040 0.00000 -0.00125 -0.00124 3.14035 D15 3.14159 -0.00002 0.00000 -0.00006 -0.00007 3.14153 D16 0.00000 -0.00031 0.00000 -0.00098 -0.00099 -0.00099 D17 0.00000 -0.00002 0.00000 -0.00005 -0.00005 -0.00005 D18 3.14159 -0.00005 0.00000 -0.00016 -0.00016 3.14143 D19 3.14159 0.00007 0.00000 0.00022 0.00022 -3.14137 D20 0.00000 0.00004 0.00000 0.00012 0.00011 0.00011 D21 1.56614 0.00005 0.00000 0.00010 0.00010 1.56624 D22 -2.62265 0.00068 0.00000 0.00155 0.00155 -2.62111 D23 -0.52826 -0.00085 0.00000 -0.00199 -0.00198 -0.53024 D24 -1.57546 0.00040 0.00000 0.00118 0.00119 -1.57427 D25 0.51894 0.00103 0.00000 0.00263 0.00263 0.52157 D26 2.61333 -0.00051 0.00000 -0.00090 -0.00090 2.61243 Item Value Threshold Converged? Maximum Force 0.209196 0.000450 NO RMS Force 0.036141 0.000300 NO Maximum Displacement 0.308093 0.001800 NO RMS Displacement 0.047914 0.001200 NO Predicted change in Energy=-6.984758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865155 1.457104 0.004010 2 6 0 -1.574299 -0.692399 0.003919 3 6 0 -0.177968 -0.684598 0.003817 4 1 0 -0.864125 2.525219 0.004090 5 1 0 -2.215692 -1.547244 0.003855 6 1 0 0.462985 -1.539266 0.003923 7 1 0 1.355757 1.006619 0.004020 8 7 0 -1.999485 0.643516 0.003772 9 7 0 0.258780 0.648123 0.003918 10 6 0 -3.397310 1.107870 0.002330 11 1 0 -3.740969 1.226375 -1.013642 12 1 0 -4.014218 0.382930 0.508398 13 1 0 -3.460220 2.053777 0.516017 14 17 0 2.671625 1.434847 0.003904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263459 0.000000 3 C 2.249248 1.396352 0.000000 4 H 1.068115 3.295059 3.282337 0.000000 5 H 3.293943 1.068712 2.212798 4.290884 0.000000 6 H 3.277528 2.206288 1.068306 4.275659 2.678689 7 H 2.266139 3.387017 2.283096 2.689613 4.390610 8 N 1.395933 1.401946 2.254287 2.197691 2.201403 9 N 1.384804 2.270941 1.402460 2.187329 3.307967 10 C 2.556125 2.562097 3.684712 2.902741 2.906175 11 H 3.059273 3.067831 4.169174 3.316474 3.324866 12 H 3.365242 2.713676 4.013855 3.842761 2.686044 13 H 2.711555 3.370523 4.305139 2.687756 3.844283 14 Cl 3.536850 4.749004 3.551370 3.700060 5.725271 6 7 8 9 10 6 H 0.000000 7 H 2.697883 0.000000 8 N 3.290638 3.374832 0.000000 9 N 2.196900 1.154070 2.258269 0.000000 10 C 4.680728 4.754145 1.472936 3.684883 0.000000 11 H 5.133950 5.201974 2.099434 4.167468 1.079048 12 H 4.898437 5.429550 2.093251 4.310840 1.078062 13 H 5.344505 4.955029 2.094034 4.008624 1.078226 14 Cl 3.704516 1.383795 4.737666 2.537865 6.077737 11 12 13 14 11 H 0.000000 12 H 1.761439 0.000000 13 H 1.761609 1.760313 0.000000 14 Cl 6.496170 6.786866 6.184243 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 -0.506438 -0.817239 -0.000527 2 6 0 -1.515021 1.209090 -0.000130 3 6 0 -0.131864 1.400600 0.000202 4 1 0 -0.353018 -1.874279 -0.000816 5 1 0 -2.271823 1.963673 -0.000005 6 1 0 0.380586 2.337975 0.000371 7 1 0 1.627474 -0.054479 -0.000079 8 7 0 -1.745247 -0.173823 -0.000317 9 7 0 0.490570 0.143831 -0.000089 10 6 0 -3.062515 -0.832871 0.000802 11 1 0 -3.385888 -0.999419 1.016693 12 1 0 -3.776478 -0.203259 -0.505225 13 1 0 -2.989748 -1.777964 -0.513081 14 17 0 2.990980 -0.290575 0.000171 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3403234 0.9265791 0.8125004 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 337.4922932945 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= 6.61D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000052 0.000020 -0.005890 Ang= -0.67 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) = -722.657662365 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0049 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 0.014227510 -0.047803961 -0.000227484 2 6 0.027993248 0.008125832 -0.000457528 3 6 -0.029472732 0.018830928 -0.000442962 4 1 -0.000415003 0.004745762 0.000211762 5 1 -0.008454819 0.000266392 0.000129501 6 1 0.007988132 -0.000032020 0.000140383 7 1 -0.018066198 -0.005524160 0.000092259 8 7 0.026163185 0.003378449 0.002921252 9 7 -0.105603132 -0.012510017 -0.000245946 10 6 0.006090655 -0.001311996 -0.002859994 11 1 -0.003993072 0.001125888 -0.009145752 12 1 -0.004538233 -0.006002372 0.004997837 13 1 -0.000316134 0.007775799 0.004914059 14 17 0.088396592 0.028935477 -0.000027388 ------------------------------------------------------------------- Cartesian Forces: Max 0.105603132 RMS 0.024906721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093011817 RMS 0.016964731 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.08D-02 DEPred=-6.98D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0010D-01 Trust test= 8.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05032354 RMS(Int)= 0.03676955 Iteration 2 RMS(Cart)= 0.04327625 RMS(Int)= 0.00701213 Iteration 3 RMS(Cart)= 0.00675021 RMS(Int)= 0.00008454 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00008453 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01845 0.00475 0.01587 0.00000 0.01587 2.03432 R2 2.63793 -0.02546 -0.07030 0.00000 -0.07015 2.56778 R3 2.61690 -0.04175 -0.11237 0.00000 -0.11219 2.50471 R4 2.63872 -0.02391 -0.06872 0.00000 -0.06893 2.56980 R5 2.01957 0.00486 0.01812 0.00000 0.01812 2.03770 R6 2.64929 -0.01298 -0.04758 0.00000 -0.04766 2.60163 R7 2.01881 0.00482 0.01659 0.00000 0.01659 2.03540 R8 2.65026 -0.01499 -0.04564 0.00000 -0.04568 2.60459 R9 2.18088 0.07412 0.34073 0.00000 0.34073 2.52161 R10 2.61499 0.09301 0.45561 0.00000 0.45561 3.07061 R11 2.78345 0.00312 0.01110 0.00000 0.01110 2.79454 R12 2.03910 0.01001 0.03419 0.00000 0.03419 2.07330 R13 2.03724 0.00898 0.03047 0.00000 0.03047 2.06771 R14 2.03755 0.00918 0.03109 0.00000 0.03109 2.06864 A1 2.19396 -0.00289 -0.01030 0.00000 -0.01045 2.18352 A2 2.19371 -0.00205 -0.01081 0.00000 -0.01096 2.18275 A3 1.89551 0.00494 0.02112 0.00000 0.02141 1.91692 A4 2.22008 0.01007 0.04193 0.00000 0.04206 2.26214 A5 1.87335 -0.00616 -0.02322 0.00000 -0.02349 1.84986 A6 2.18976 -0.00391 -0.01871 0.00000 -0.01858 2.17119 A7 2.20868 0.00621 0.01912 0.00000 0.01923 2.22790 A8 1.89307 0.00044 0.01622 0.00000 0.01600 1.90907 A9 2.18144 -0.00665 -0.03534 0.00000 -0.03523 2.14621 A10 1.88486 -0.00025 -0.00018 0.00000 -0.00013 1.88474 A11 2.19866 -0.00047 -0.00091 0.00000 -0.00094 2.19772 A12 2.19966 0.00072 0.00109 0.00000 0.00106 2.20072 A13 1.87799 0.00104 -0.01393 0.00000 -0.01380 1.86419 A14 2.20185 -0.00117 0.00548 0.00000 0.00541 2.20727 A15 2.20334 0.00013 0.00845 0.00000 0.00839 2.21173 A16 1.91536 0.00175 0.00946 0.00000 0.00946 1.92482 A17 1.90774 -0.00119 -0.00579 0.00000 -0.00580 1.90194 A18 1.90866 -0.00065 -0.00394 0.00000 -0.00396 1.90470 A19 1.91090 0.00010 0.00053 0.00000 0.00055 1.91145 A20 1.91096 0.00005 0.00065 0.00000 0.00065 1.91161 A21 1.91017 -0.00006 -0.00093 0.00000 -0.00097 1.90920 A22 3.14283 -0.00042 0.00248 0.00000 0.00248 3.14531 A23 3.14181 0.00004 0.00043 0.00000 0.00043 3.14224 D1 -3.14146 0.00004 0.00027 0.00000 0.00027 -3.14119 D2 0.00106 0.00033 0.00211 0.00000 0.00211 0.00316 D3 0.00029 0.00006 0.00059 0.00000 0.00059 0.00089 D4 -3.14038 0.00036 0.00243 0.00000 0.00243 -3.13795 D5 -3.14158 -0.00001 0.00002 0.00000 0.00003 -3.14156 D6 0.00011 0.00003 0.00023 0.00000 0.00022 0.00034 D7 -0.00015 -0.00003 -0.00030 0.00000 -0.00030 -0.00045 D8 3.14155 0.00001 -0.00009 0.00000 -0.00010 3.14145 D9 -0.00031 -0.00010 -0.00062 0.00000 -0.00064 -0.00095 D10 3.14156 -0.00001 -0.00006 0.00000 -0.00007 3.14149 D11 3.14155 -0.00003 -0.00009 0.00000 -0.00011 3.14144 D12 0.00023 0.00006 0.00046 0.00000 0.00046 0.00070 D13 -0.00032 -0.00007 -0.00064 0.00000 -0.00063 -0.00096 D14 3.14035 -0.00036 -0.00249 0.00000 -0.00247 3.13787 D15 3.14153 -0.00001 -0.00013 0.00000 -0.00015 3.14138 D16 -0.00099 -0.00031 -0.00197 0.00000 -0.00199 -0.00298 D17 -0.00005 -0.00002 -0.00011 0.00000 -0.00012 -0.00017 D18 3.14143 -0.00005 -0.00032 0.00000 -0.00032 3.14112 D19 -3.14137 0.00007 0.00044 0.00000 0.00041 -3.14096 D20 0.00011 0.00003 0.00023 0.00000 0.00021 0.00033 D21 1.56624 0.00007 0.00020 0.00000 0.00021 1.56645 D22 -2.62111 0.00052 0.00309 0.00000 0.00307 -2.61804 D23 -0.53024 -0.00067 -0.00397 0.00000 -0.00395 -0.53419 D24 -1.57427 0.00041 0.00237 0.00000 0.00237 -1.57190 D25 0.52157 0.00087 0.00526 0.00000 0.00523 0.52680 D26 2.61243 -0.00032 -0.00180 0.00000 -0.00179 2.61065 Item Value Threshold Converged? Maximum Force 0.093012 0.000450 NO RMS Force 0.016965 0.000300 NO Maximum Displacement 0.614085 0.001800 NO RMS Displacement 0.095674 0.001200 NO Predicted change in Energy=-1.287950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897529 1.393559 0.004510 2 6 0 -1.610007 -0.701551 0.004276 3 6 0 -0.250321 -0.678694 0.003995 4 1 0 -0.894398 2.470068 0.004729 5 1 0 -2.283444 -1.543702 0.004096 6 1 0 0.421836 -1.520311 0.004334 7 1 0 1.452020 1.048064 0.004635 8 7 0 -2.011422 0.615352 0.003817 9 7 0 0.185159 0.628989 0.004277 10 6 0 -3.408476 1.100220 -0.000546 11 1 0 -3.763978 1.226696 -1.030762 12 1 0 -4.039568 0.371505 0.517084 13 1 0 -3.456750 2.060033 0.523618 14 17 0 2.996585 1.552643 0.004267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.212941 0.000000 3 C 2.170970 1.359877 0.000000 4 H 1.076514 3.251348 3.213960 0.000000 5 H 3.247808 1.078303 2.209486 4.247328 0.000000 6 H 3.198650 2.190605 1.077086 4.201856 2.705381 7 H 2.374815 3.526636 2.424801 2.743678 4.546531 8 N 1.358810 1.376723 2.185413 2.165114 2.176122 9 N 1.325436 2.234492 1.378288 2.134248 3.288554 10 C 2.528028 2.545760 3.624707 2.863058 2.873333 11 H 3.052238 3.070673 4.128803 3.294345 3.307267 12 H 3.343611 2.705030 3.965422 3.815570 2.648612 13 H 2.695045 3.362517 4.248743 2.646322 3.825370 14 Cl 3.897363 5.128555 3.939704 3.997677 6.120952 6 7 8 9 10 6 H 0.000000 7 H 2.767279 0.000000 8 N 3.237560 3.490368 0.000000 9 N 2.162292 1.334377 2.196623 0.000000 10 C 4.640958 4.860778 1.478809 3.624402 0.000000 11 H 5.112583 5.320770 2.124982 4.126044 1.097143 12 H 4.872987 5.556786 2.106248 4.263518 1.094187 13 H 5.303955 5.038794 2.108618 3.947290 1.094678 14 Cl 4.009037 1.624894 5.094963 2.959266 6.421021 11 12 13 14 11 H 0.000000 12 H 1.789729 0.000000 13 H 1.790234 1.786295 0.000000 14 Cl 6.847097 7.153008 6.494051 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 -0.594114 -0.763532 -0.001590 2 6 0 -1.647393 1.182671 -0.000297 3 6 0 -0.303083 1.387842 0.000644 4 1 0 -0.410745 -1.824313 -0.002533 5 1 0 -2.452354 1.900149 0.000116 6 1 0 0.218637 2.330137 0.001206 7 1 0 1.664395 -0.029442 -0.000314 8 7 0 -1.822601 -0.182857 -0.000925 9 7 0 0.345243 0.171556 -0.000303 10 6 0 -3.118726 -0.894843 0.002416 11 1 0 -3.448415 -1.079838 1.032370 12 1 0 -3.862747 -0.281720 -0.515036 13 1 0 -3.005382 -1.848793 -0.522419 14 17 0 3.271647 -0.268229 0.000481 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4324515 0.8121446 0.7244426 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 330.1908182815 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000135 0.000033 -0.010078 Ang= -1.16 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) = -722.684131328 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0051 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 0.000634989 0.018553395 -0.000335780 2 6 -0.003139287 -0.014591688 -0.000597335 3 6 0.015421717 -0.021445135 -0.000380973 4 1 -0.001591158 -0.001102964 0.000205714 5 1 -0.000517204 0.004286769 0.000109139 6 1 0.001276653 0.003193773 0.000146373 7 1 -0.005900571 -0.002330708 0.000059599 8 7 -0.014058012 0.011678941 0.001947367 9 7 0.014681291 0.003544917 -0.000178562 10 6 -0.001062390 0.001288368 -0.002170198 11 1 0.000791484 -0.000516148 0.002434482 12 1 0.001445962 0.001743045 -0.000472720 13 1 -0.000091859 -0.002122734 -0.000761620 14 17 -0.007891615 -0.002179830 -0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.021445135 RMS 0.006897278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018307162 RMS 0.004617910 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00854 0.00854 0.01166 0.01500 Eigenvalues --- 0.01500 0.01500 0.01633 0.01667 0.01759 Eigenvalues --- 0.07461 0.07613 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.21321 Eigenvalues --- 0.23154 0.23954 0.25006 0.35744 0.36657 Eigenvalues --- 0.37230 0.37230 0.37303 0.38010 0.38010 Eigenvalues --- 0.38045 0.38208 0.38522 0.43279 0.43294 Eigenvalues --- 0.47025 RFO step: Lambda=-1.72620375D-03 EMin= 7.65812538D-03 Quartic linear search produced a step of -0.21080. Iteration 1 RMS(Cart)= 0.04395267 RMS(Int)= 0.00198415 Iteration 2 RMS(Cart)= 0.00205165 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 -0.00111 -0.00335 -0.00010 -0.00345 2.03087 R2 2.56778 0.00589 0.01479 -0.00064 0.01410 2.58188 R3 2.50471 0.01170 0.02365 0.00222 0.02585 2.53056 R4 2.56980 0.01240 0.01453 0.01344 0.02801 2.59780 R5 2.03770 -0.00302 -0.00382 -0.00406 -0.00788 2.02981 R6 2.60163 0.01831 0.01005 0.02887 0.03890 2.64053 R7 2.03540 -0.00170 -0.00350 -0.00131 -0.00480 2.03059 R8 2.60459 0.01017 0.00963 0.01193 0.02159 2.62618 R9 2.52161 -0.01451 -0.07183 0.00158 -0.07024 2.45136 R10 3.07061 -0.00818 -0.09604 0.02365 -0.07239 2.99822 R11 2.79454 -0.00089 -0.00234 -0.00047 -0.00280 2.79174 R12 2.07330 -0.00260 -0.00721 -0.00082 -0.00803 2.06527 R13 2.06771 -0.00222 -0.00642 -0.00048 -0.00691 2.06081 R14 2.06864 -0.00222 -0.00655 -0.00039 -0.00695 2.06169 A1 2.18352 -0.00003 0.00220 -0.00301 -0.00078 2.18273 A2 2.18275 0.00320 0.00231 0.01390 0.01623 2.19898 A3 1.91692 -0.00317 -0.00451 -0.01089 -0.01545 1.90147 A4 2.26214 0.00154 -0.00887 0.01648 0.00759 2.26973 A5 1.84986 0.00319 0.00495 0.01040 0.01539 1.86525 A6 2.17119 -0.00473 0.00392 -0.02688 -0.02299 2.14820 A7 2.22790 0.00692 -0.00405 0.03416 0.03006 2.25796 A8 1.90907 -0.00775 -0.00337 -0.02679 -0.03008 1.87899 A9 2.14621 0.00083 0.00743 -0.00737 0.00001 2.14622 A10 1.88474 -0.00054 0.00003 -0.00130 -0.00138 1.88336 A11 2.19772 -0.00053 0.00020 -0.00233 -0.00216 2.19556 A12 2.20072 0.00107 -0.00022 0.00357 0.00331 2.20403 A13 1.86419 0.00827 0.00291 0.02857 0.03151 1.89570 A14 2.20727 -0.00478 -0.00114 -0.01814 -0.01929 2.18797 A15 2.21173 -0.00349 -0.00177 -0.01044 -0.01222 2.19951 A16 1.92482 0.00013 -0.00199 0.00324 0.00124 1.92607 A17 1.90194 -0.00025 0.00122 -0.00306 -0.00184 1.90010 A18 1.90470 0.00015 0.00084 -0.00009 0.00074 1.90544 A19 1.91145 0.00020 -0.00012 0.00178 0.00166 1.91311 A20 1.91161 0.00016 -0.00014 0.00241 0.00227 1.91388 A21 1.90920 -0.00039 0.00020 -0.00437 -0.00417 1.90504 A22 3.14531 -0.00116 -0.00052 -0.10207 -0.10259 3.04272 A23 3.14224 0.00002 -0.00009 0.00143 0.00134 3.14359 D1 -3.14119 0.00002 -0.00006 -0.00024 -0.00028 -3.14146 D2 0.00316 0.00032 -0.00044 0.01951 0.01903 0.02219 D3 0.00089 -0.00002 -0.00013 -0.00224 -0.00234 -0.00145 D4 -3.13795 0.00028 -0.00051 0.01750 0.01697 -3.12098 D5 -3.14156 -0.00002 -0.00001 -0.00014 -0.00015 3.14148 D6 0.00034 0.00002 -0.00005 0.00107 0.00100 0.00134 D7 -0.00045 0.00002 0.00006 0.00186 0.00193 0.00149 D8 3.14145 0.00005 0.00002 0.00307 0.00308 -3.13866 D9 -0.00095 -0.00009 0.00013 -0.00399 -0.00388 -0.00483 D10 3.14149 0.00000 0.00001 -0.00075 -0.00073 3.14076 D11 3.14144 -0.00008 0.00002 -0.00378 -0.00379 3.13765 D12 0.00070 0.00000 -0.00010 -0.00054 -0.00065 0.00005 D13 -0.00096 0.00000 0.00013 0.00165 0.00180 0.00084 D14 3.13787 -0.00030 0.00052 -0.01815 -0.01764 3.12023 D15 3.14138 0.00001 0.00003 0.00182 0.00186 -3.13995 D16 -0.00298 -0.00029 0.00042 -0.01798 -0.01758 -0.02056 D17 -0.00017 -0.00001 0.00002 -0.00080 -0.00078 -0.00095 D18 3.14112 -0.00005 0.00007 -0.00201 -0.00194 3.13918 D19 -3.14096 0.00006 -0.00009 0.00223 0.00211 -3.13886 D20 0.00033 0.00002 -0.00004 0.00102 0.00095 0.00127 D21 1.56645 0.00006 -0.00004 0.00450 0.00445 1.57090 D22 -2.61804 0.00022 -0.00065 0.00675 0.00610 -2.61193 D23 -0.53419 -0.00032 0.00083 -0.00041 0.00041 -0.53378 D24 -1.57190 0.00041 -0.00050 0.02775 0.02725 -1.54464 D25 0.52680 0.00057 -0.00110 0.03000 0.02890 0.55571 D26 2.61065 0.00003 0.00038 0.02284 0.02322 2.63386 Item Value Threshold Converged? Maximum Force 0.018307 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.220013 0.001800 NO RMS Displacement 0.044180 0.001200 NO Predicted change in Energy=-1.747631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880659 1.395163 0.011858 2 6 0 -1.605724 -0.718486 0.005447 3 6 0 -0.231048 -0.723923 -0.000367 4 1 0 -0.871101 2.469797 0.017032 5 1 0 -2.300086 -1.538006 0.003553 6 1 0 0.447288 -1.557284 -0.004109 7 1 0 1.428523 1.002418 0.003884 8 7 0 -2.005925 0.620261 0.013818 9 7 0 0.195768 0.598616 0.004508 10 6 0 -3.397150 1.116940 -0.003281 11 1 0 -3.747503 1.230898 -1.032205 12 1 0 -4.032673 0.403887 0.522957 13 1 0 -3.440161 2.079851 0.507831 14 17 0 2.880159 1.642738 0.001404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234564 0.000000 3 C 2.216455 1.374699 0.000000 4 H 1.074688 3.271843 3.257271 0.000000 5 H 3.258577 1.074130 2.223435 4.254958 0.000000 6 H 3.237382 2.217777 1.074544 4.237450 2.747453 7 H 2.342357 3.488291 2.394671 2.727938 4.511794 8 N 1.366273 1.397310 2.226482 2.169935 2.178246 9 N 1.339117 2.231621 1.389714 2.153992 3.285490 10 C 2.531870 2.564775 3.662375 2.865582 2.872688 11 H 3.055462 3.076367 4.153489 3.302947 3.291601 12 H 3.343507 2.723530 3.999772 3.810443 2.653787 13 H 2.695522 3.383524 4.291599 2.644431 3.826612 14 Cl 3.768973 5.069374 3.909054 3.841383 6.078823 6 7 8 9 10 6 H 0.000000 7 H 2.741343 0.000000 8 N 3.280287 3.455659 0.000000 9 N 2.170540 1.297206 2.201819 0.000000 10 C 4.683074 4.827038 1.477325 3.630121 0.000000 11 H 5.140741 5.283647 2.121352 4.126007 1.092894 12 H 4.918744 5.518364 2.100891 4.264553 1.090532 13 H 5.348186 5.011877 2.105109 3.958203 1.091001 14 Cl 4.019830 1.586589 4.991937 2.880305 6.299294 11 12 13 14 11 H 0.000000 12 H 1.784320 0.000000 13 H 1.785187 1.777681 0.000000 14 Cl 6.720407 7.042302 6.355627 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 -0.541743 -0.751801 -0.006832 2 6 0 -1.648166 1.189611 -0.001951 3 6 0 -0.298605 1.451255 0.003112 4 1 0 -0.331998 -1.805814 -0.011032 5 1 0 -2.483145 1.865305 -0.000426 6 1 0 0.212465 2.396478 0.005727 7 1 0 1.653728 0.064594 -0.000468 8 7 0 -1.791754 -0.200285 -0.008886 9 7 0 0.367302 0.231477 -0.000791 10 6 0 -3.065977 -0.947619 0.009420 11 1 0 -3.388566 -1.123875 1.038637 12 1 0 -3.823490 -0.366082 -0.517122 13 1 0 -2.928893 -1.902174 -0.500792 14 17 0 3.199295 -0.293851 0.001807 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0697312 0.8438462 0.7443687 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 330.8924059928 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= 5.92D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000476 0.000000 -0.001619 Ang= 0.19 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -722.686125764 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.005450546 -0.006873170 -0.000142182 2 6 0.003564055 -0.002694744 -0.000527868 3 6 -0.007823708 0.003577058 -0.000051414 4 1 0.000272031 -0.000031090 0.000141480 5 1 -0.002044897 0.001173906 0.000140099 6 1 0.001020905 0.001424426 0.000056705 7 1 -0.009652331 0.000544207 0.000039329 8 7 0.000810057 0.000020492 0.000876152 9 7 0.004849315 0.003016094 -0.000102212 10 6 0.000278633 -0.000824866 -0.000953924 11 1 -0.000064882 -0.000130827 -0.000115924 12 1 -0.000346718 0.000029251 0.000435529 13 1 0.000160611 0.000215407 0.000205796 14 17 0.003526383 0.000553857 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652331 RMS 0.002770387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007601578 RMS 0.001703171 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.99D-03 DEPred=-1.75D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4338D-01 Trust test= 1.14D+00 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00854 0.00973 0.01167 0.01498 Eigenvalues --- 0.01500 0.01500 0.01630 0.01671 0.01763 Eigenvalues --- 0.07446 0.07622 0.13995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16111 0.17921 Eigenvalues --- 0.23151 0.24627 0.25307 0.34731 0.35749 Eigenvalues --- 0.37230 0.37230 0.37309 0.37989 0.38011 Eigenvalues --- 0.38049 0.38159 0.38529 0.42913 0.43378 Eigenvalues --- 0.56997 RFO step: Lambda=-9.65937903D-04 EMin= 7.61197631D-03 Quartic linear search produced a step of -0.12721. Iteration 1 RMS(Cart)= 0.05467941 RMS(Int)= 0.00631860 Iteration 2 RMS(Cart)= 0.01043871 RMS(Int)= 0.00014077 Iteration 3 RMS(Cart)= 0.00017127 RMS(Int)= 0.00001210 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00003 0.00044 -0.00119 -0.00075 2.03011 R2 2.58188 -0.00018 -0.00179 0.00427 0.00249 2.58437 R3 2.53056 -0.00760 -0.00329 -0.00661 -0.00991 2.52066 R4 2.59780 -0.00292 -0.00356 0.00495 0.00139 2.59919 R5 2.02981 0.00043 0.00100 -0.00197 -0.00097 2.02884 R6 2.64053 -0.00213 -0.00495 0.01154 0.00660 2.64714 R7 2.03059 -0.00046 0.00061 -0.00273 -0.00212 2.02847 R8 2.62618 -0.00039 -0.00275 0.00728 0.00452 2.63070 R9 2.45136 -0.00548 0.00894 -0.03298 -0.02404 2.42732 R10 2.99822 0.00345 0.00921 -0.00925 -0.00005 2.99817 R11 2.79174 -0.00026 0.00036 -0.00158 -0.00123 2.79051 R12 2.06527 0.00012 0.00102 -0.00241 -0.00139 2.06388 R13 2.06081 0.00039 0.00088 -0.00137 -0.00049 2.06031 R14 2.06169 0.00028 0.00088 -0.00164 -0.00076 2.06094 A1 2.18273 -0.00069 0.00010 -0.00248 -0.00238 2.18035 A2 2.19898 -0.00124 -0.00207 0.00170 -0.00037 2.19861 A3 1.90147 0.00193 0.00197 0.00078 0.00275 1.90422 A4 2.26973 0.00366 -0.00097 0.02124 0.02026 2.29000 A5 1.86525 -0.00261 -0.00196 -0.00304 -0.00498 1.86027 A6 2.14820 -0.00105 0.00292 -0.01820 -0.01528 2.13292 A7 2.25796 0.00036 -0.00382 0.01681 0.01298 2.27095 A8 1.87899 0.00271 0.00383 -0.00143 0.00239 1.88138 A9 2.14622 -0.00307 0.00000 -0.01538 -0.01538 2.13084 A10 1.88336 0.00001 0.00018 -0.00014 0.00003 1.88339 A11 2.19556 0.00057 0.00028 0.00073 0.00097 2.19652 A12 2.20403 -0.00058 -0.00042 -0.00096 -0.00142 2.20262 A13 1.89570 -0.00204 -0.00401 0.00383 -0.00019 1.89552 A14 2.18797 -0.00122 0.00245 -0.01552 -0.01306 2.17491 A15 2.19951 0.00326 0.00155 0.01168 0.01324 2.21275 A16 1.92607 0.00002 -0.00016 0.00119 0.00103 1.92710 A17 1.90010 0.00036 0.00023 0.00110 0.00133 1.90143 A18 1.90544 -0.00037 -0.00009 -0.00216 -0.00225 1.90319 A19 1.91311 -0.00003 -0.00021 0.00137 0.00116 1.91427 A20 1.91388 0.00016 -0.00029 0.00176 0.00148 1.91535 A21 1.90504 -0.00015 0.00053 -0.00334 -0.00281 1.90222 A22 3.04272 0.00275 0.01305 0.20782 0.22087 3.26359 A23 3.14359 -0.00002 -0.00017 -0.00122 -0.00139 3.14220 D1 -3.14146 0.00003 0.00004 0.00087 0.00089 -3.14057 D2 0.02219 0.00017 -0.00242 0.01830 0.01589 0.03809 D3 -0.00145 0.00000 0.00030 -0.00182 -0.00153 -0.00298 D4 -3.12098 0.00014 -0.00216 0.01561 0.01347 -3.10751 D5 3.14148 -0.00004 0.00002 -0.00174 -0.00172 3.13977 D6 0.00134 0.00000 -0.00013 0.00046 0.00032 0.00167 D7 0.00149 -0.00001 -0.00025 0.00099 0.00074 0.00222 D8 -3.13866 0.00003 -0.00039 0.00319 0.00278 -3.13588 D9 -0.00483 -0.00001 0.00049 -0.00190 -0.00140 -0.00623 D10 3.14076 0.00003 0.00009 0.00066 0.00078 3.14155 D11 3.13765 -0.00005 0.00048 -0.00390 -0.00345 3.13420 D12 0.00005 -0.00001 0.00008 -0.00134 -0.00126 -0.00121 D13 0.00084 0.00001 -0.00023 0.00194 0.00171 0.00255 D14 3.12023 -0.00012 0.00224 -0.01557 -0.01332 3.10691 D15 -3.13995 -0.00003 -0.00024 0.00009 -0.00013 -3.14008 D16 -0.02056 -0.00016 0.00224 -0.01743 -0.01516 -0.03572 D17 -0.00095 0.00001 0.00010 0.00025 0.00035 -0.00059 D18 3.13918 -0.00003 0.00025 -0.00201 -0.00177 3.13741 D19 -3.13886 0.00003 -0.00027 0.00252 0.00225 -3.13661 D20 0.00127 0.00000 -0.00012 0.00026 0.00012 0.00140 D21 1.57090 -0.00002 -0.00057 0.00960 0.00903 1.57993 D22 -2.61193 0.00019 -0.00078 0.01271 0.01193 -2.60000 D23 -0.53378 0.00000 -0.00005 0.00805 0.00800 -0.52578 D24 -1.54464 0.00014 -0.00347 0.03017 0.02670 -1.51795 D25 0.55571 0.00035 -0.00368 0.03327 0.02960 0.58530 D26 2.63386 0.00016 -0.00295 0.02862 0.02567 2.65953 Item Value Threshold Converged? Maximum Force 0.007602 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.391070 0.001800 NO RMS Displacement 0.063082 0.001200 NO Predicted change in Energy=-5.546684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897059 1.418368 0.018226 2 6 0 -1.590499 -0.709959 0.004580 3 6 0 -0.215273 -0.687972 -0.004957 4 1 0 -0.906105 2.492562 0.029433 5 1 0 -2.284815 -1.528845 0.002029 6 1 0 0.489370 -1.497701 -0.012217 7 1 0 1.396796 1.081307 0.003984 8 7 0 -2.011658 0.625930 0.021305 9 7 0 0.189009 0.644107 0.004265 10 6 0 -3.409929 1.099964 -0.005219 11 1 0 -3.761433 1.192222 -1.035145 12 1 0 -4.035346 0.387913 0.533789 13 1 0 -3.466598 2.069182 0.491586 14 17 0 2.943248 1.435793 0.000672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238486 0.000000 3 C 2.214055 1.375435 0.000000 4 H 1.074291 3.274928 3.254878 0.000000 5 H 3.257636 1.073618 2.233858 4.251271 0.000000 6 H 3.229020 2.224111 1.073422 4.227444 2.774396 7 H 2.318530 3.483183 2.393573 2.701044 4.512998 8 N 1.367588 1.400805 2.225765 2.169477 2.172105 9 N 1.333874 2.236099 1.392107 2.148650 3.292647 10 C 2.533070 2.566368 3.660948 2.865251 2.859470 11 H 3.060289 3.067943 4.143871 3.313172 3.265017 12 H 3.343125 2.731787 4.005088 3.804743 2.649733 13 H 2.692612 3.388296 4.291803 2.636088 3.818649 14 Cl 3.840387 5.015887 3.806135 3.991880 6.010135 6 7 8 9 10 6 H 0.000000 7 H 2.734039 0.000000 8 N 3.281169 3.438783 0.000000 9 N 2.162829 1.284482 2.200808 0.000000 10 C 4.685343 4.806770 1.476676 3.627706 0.000000 11 H 5.133360 5.263023 2.120963 4.121504 1.092160 12 H 4.932212 5.501786 2.101096 4.265115 1.090272 13 H 5.350342 4.986608 2.102615 3.953705 1.090601 14 Cl 3.824536 1.586564 5.020697 2.865766 6.362049 11 12 13 14 11 H 0.000000 12 H 1.784235 0.000000 13 H 1.785187 1.775365 0.000000 14 Cl 6.788593 7.076937 6.459745 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 -0.595817 -0.798757 -0.010375 2 6 0 -1.586830 1.208397 -0.003481 3 6 0 -0.222619 1.383568 0.004509 4 1 0 -0.450977 -1.863213 -0.017749 5 1 0 -2.391237 1.919442 -0.003024 6 1 0 0.358834 2.285862 0.008055 7 1 0 1.626154 -0.136699 -0.000042 8 7 0 -1.812393 -0.174081 -0.014956 9 7 0 0.368214 0.123071 -0.000451 10 6 0 -3.128369 -0.843325 0.014906 11 1 0 -3.462362 -0.981157 1.045569 12 1 0 -3.849647 -0.230147 -0.525892 13 1 0 -3.046012 -1.812499 -0.478380 14 17 0 3.207430 -0.266107 0.002704 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4677547 0.8349323 0.7429933 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 331.1085047244 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= 5.85D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000838 0.000007 0.007387 Ang= 0.85 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) = -722.686002353 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0052 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 -0.000229755 -0.005783649 0.000039659 2 6 0.004328190 0.002271676 -0.000335165 3 6 -0.005381533 0.003596973 0.000071863 4 1 -0.000180007 0.000359928 0.000049120 5 1 -0.000733865 -0.000205365 0.000088833 6 1 0.000742724 0.000105378 -0.000025490 7 1 -0.005993132 -0.008479658 -0.000022421 8 7 0.001670065 -0.000368284 0.000072311 9 7 0.001439495 0.005781559 0.000066166 10 6 0.000549677 -0.000744065 -0.000019626 11 1 -0.000232297 -0.000053309 -0.000526282 12 1 -0.000484127 -0.000281255 0.000414482 13 1 -0.000011397 0.000637947 0.000121894 14 17 0.004515961 0.003162124 0.000004657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008479658 RMS 0.002579579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006216553 RMS 0.001503377 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 1.23D-04 DEPred=-5.55D-04 R=-2.22D-01 Trust test=-2.22D-01 RLast= 2.33D-01 DXMaxT set to 2.72D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00854 0.01155 0.01493 0.01500 Eigenvalues --- 0.01500 0.01629 0.01675 0.01768 0.03493 Eigenvalues --- 0.07432 0.07617 0.12182 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.17143 0.19095 Eigenvalues --- 0.22369 0.23286 0.24951 0.31008 0.35747 Eigenvalues --- 0.37230 0.37230 0.37289 0.38002 0.38011 Eigenvalues --- 0.38050 0.38358 0.38537 0.42835 0.43757 Eigenvalues --- 0.48797 RFO step: Lambda=-5.52712710D-04 EMin= 7.42476235D-03 Quartic linear search produced a step of -0.55054. Iteration 1 RMS(Cart)= 0.04847816 RMS(Int)= 0.00368584 Iteration 2 RMS(Cart)= 0.00438829 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00036 0.00041 0.00003 0.00044 2.03056 R2 2.58437 -0.00193 -0.00137 -0.00082 -0.00219 2.58217 R3 2.52066 -0.00232 0.00545 -0.01661 -0.01115 2.50951 R4 2.59919 -0.00419 -0.00077 -0.00729 -0.00806 2.59113 R5 2.02884 0.00063 0.00053 0.00092 0.00145 2.03030 R6 2.64714 -0.00294 -0.00364 -0.00251 -0.00615 2.64099 R7 2.02847 0.00041 0.00117 -0.00119 -0.00003 2.02845 R8 2.63070 -0.00262 -0.00249 -0.00117 -0.00365 2.62705 R9 2.42732 -0.00320 0.01324 -0.02112 -0.00788 2.41944 R10 2.99817 0.00511 0.00003 0.01509 0.01512 3.01329 R11 2.79051 0.00003 0.00067 -0.00095 -0.00028 2.79024 R12 2.06388 0.00057 0.00076 0.00019 0.00096 2.06484 R13 2.06031 0.00067 0.00027 0.00115 0.00142 2.06173 R14 2.06094 0.00062 0.00042 0.00080 0.00122 2.06215 A1 2.18035 -0.00064 0.00131 -0.00395 -0.00264 2.17771 A2 2.19861 -0.00028 0.00021 -0.00394 -0.00373 2.19488 A3 1.90422 0.00092 -0.00151 0.00787 0.00636 1.91058 A4 2.29000 0.00048 -0.01116 0.02180 0.01064 2.30064 A5 1.86027 -0.00010 0.00274 -0.00863 -0.00590 1.85437 A6 2.13292 -0.00038 0.00841 -0.01317 -0.00475 2.12816 A7 2.27095 -0.00016 -0.00715 0.00863 0.00148 2.27243 A8 1.88138 0.00159 -0.00131 0.01105 0.00974 1.89112 A9 2.13084 -0.00143 0.00847 -0.01970 -0.01123 2.11961 A10 1.88339 -0.00066 -0.00002 -0.00087 -0.00088 1.88251 A11 2.19652 0.00086 -0.00053 0.00302 0.00251 2.19903 A12 2.20262 -0.00020 0.00078 -0.00263 -0.00183 2.20078 A13 1.89552 -0.00174 0.00010 -0.00944 -0.00932 1.88619 A14 2.17491 0.00322 0.00719 -0.00264 0.00454 2.17946 A15 2.21275 -0.00148 -0.00729 0.01207 0.00478 2.21753 A16 1.92710 -0.00003 -0.00057 0.00057 0.00000 1.92710 A17 1.90143 0.00024 -0.00073 0.00275 0.00202 1.90345 A18 1.90319 -0.00003 0.00124 -0.00270 -0.00146 1.90173 A19 1.91427 -0.00008 -0.00064 0.00081 0.00017 1.91444 A20 1.91535 -0.00004 -0.00081 0.00085 0.00004 1.91540 A21 1.90222 -0.00006 0.00155 -0.00234 -0.00079 1.90144 A22 3.26359 -0.00622 -0.12160 -0.03780 -0.15940 3.10419 A23 3.14220 0.00002 0.00076 -0.00104 -0.00028 3.14192 D1 -3.14057 0.00002 -0.00049 0.00144 0.00095 -3.13962 D2 0.03809 0.00005 -0.00875 0.01519 0.00644 0.04453 D3 -0.00298 -0.00001 0.00084 -0.00176 -0.00092 -0.00390 D4 -3.10751 0.00002 -0.00742 0.01199 0.00457 -3.10294 D5 3.13977 -0.00001 0.00095 -0.00217 -0.00123 3.13853 D6 0.00167 0.00000 -0.00018 -0.00007 -0.00024 0.00143 D7 0.00222 0.00002 -0.00041 0.00107 0.00066 0.00289 D8 -3.13588 0.00003 -0.00153 0.00318 0.00166 -3.13422 D9 -0.00623 0.00003 0.00077 -0.00011 0.00067 -0.00556 D10 3.14155 0.00005 -0.00043 0.00205 0.00161 -3.14003 D11 3.13420 0.00000 0.00190 -0.00324 -0.00133 3.13287 D12 -0.00121 0.00001 0.00069 -0.00109 -0.00039 -0.00160 D13 0.00255 0.00000 -0.00094 0.00172 0.00078 0.00332 D14 3.10691 0.00000 0.00734 -0.01194 -0.00461 3.10230 D15 -3.14008 -0.00003 0.00007 -0.00104 -0.00097 -3.14105 D16 -0.03572 -0.00003 0.00835 -0.01470 -0.00635 -0.04207 D17 -0.00059 -0.00002 -0.00019 0.00004 -0.00015 -0.00075 D18 3.13741 -0.00002 0.00098 -0.00216 -0.00118 3.13623 D19 -3.13661 -0.00001 -0.00124 0.00187 0.00064 -3.13597 D20 0.00140 -0.00001 -0.00007 -0.00033 -0.00038 0.00101 D21 1.57993 0.00008 -0.00497 0.01624 0.01127 1.59120 D22 -2.60000 0.00012 -0.00657 0.01933 0.01276 -2.58724 D23 -0.52578 0.00017 -0.00440 0.01655 0.01214 -0.51363 D24 -1.51795 0.00011 -0.01470 0.03239 0.01769 -1.50026 D25 0.58530 0.00015 -0.01629 0.03548 0.01919 0.60449 D26 2.65953 0.00020 -0.01413 0.03270 0.01857 2.67810 Item Value Threshold Converged? Maximum Force 0.006217 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.315378 0.001800 NO RMS Displacement 0.050617 0.001200 NO Predicted change in Energy=-5.213359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877503 1.389986 0.020502 2 6 0 -1.604924 -0.722391 0.002548 3 6 0 -0.233825 -0.713877 -0.008494 4 1 0 -0.871551 2.464389 0.035496 5 1 0 -2.316334 -1.527498 0.000124 6 1 0 0.464049 -1.529406 -0.017906 7 1 0 1.405985 1.026140 0.004097 8 7 0 -2.004113 0.616769 0.023671 9 7 0 0.195817 0.608186 0.003543 10 6 0 -3.395418 1.110295 -0.005291 11 1 0 -3.748476 1.194773 -1.035889 12 1 0 -4.031410 0.415586 0.545366 13 1 0 -3.435259 2.087237 0.479283 14 17 0 2.892669 1.602684 0.005279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234189 0.000000 3 C 2.200319 1.371169 0.000000 4 H 1.074524 3.270243 3.241914 0.000000 5 H 3.253054 1.074387 2.235821 4.245446 0.000000 6 H 3.213111 2.220887 1.073408 4.211541 2.780442 7 H 2.312352 3.481801 2.390982 2.693829 4.514061 8 N 1.366428 1.397551 2.214852 2.167150 2.167006 9 N 1.327974 2.238996 1.390176 2.141444 3.297281 10 C 2.533533 2.562162 3.650108 2.864462 2.849983 11 H 3.065380 3.057562 4.129317 3.322121 3.245784 12 H 3.342464 2.734498 4.000512 3.800299 2.648462 13 H 2.690493 3.386948 4.281746 2.629029 3.814171 14 Cl 3.776198 5.063035 3.891223 3.861710 6.077153 6 7 8 9 10 6 H 0.000000 7 H 2.723700 0.000000 8 N 3.271027 3.434638 0.000000 9 N 2.154462 1.280310 2.200038 0.000000 10 C 4.675860 4.802150 1.476529 3.626177 0.000000 11 H 5.118868 5.261034 2.121216 4.120916 1.092666 12 H 4.930458 5.498273 2.102991 4.266159 1.091022 13 H 5.341526 4.978893 2.101913 3.949510 1.091244 14 Cl 3.963423 1.594564 4.995082 2.874377 6.307345 11 12 13 14 11 H 0.000000 12 H 1.785371 0.000000 13 H 1.786153 1.776001 0.000000 14 Cl 6.734630 7.045833 6.364130 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 -0.546732 -0.752969 -0.010695 2 6 0 -1.641197 1.194774 -0.004003 3 6 0 -0.290803 1.432352 0.005870 4 1 0 -0.348190 -1.808954 -0.019637 5 1 0 -2.485462 1.859245 -0.005487 6 1 0 0.249498 2.359855 0.010065 7 1 0 1.634479 0.014583 0.001632 8 7 0 -1.793745 -0.194363 -0.017222 9 7 0 0.368975 0.208727 0.000904 10 6 0 -3.073988 -0.929230 0.015756 11 1 0 -3.406313 -1.069774 1.047126 12 1 0 -3.824181 -0.362995 -0.538244 13 1 0 -2.937910 -1.900226 -0.463268 14 17 0 3.200458 -0.285991 0.002381 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1838655 0.8426399 0.7451374 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 331.3832419207 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= 5.75D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001069 0.000042 0.000913 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000242 0.000030 -0.006462 Ang= 0.74 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) = -722.686634042 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0052 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 -0.003347596 0.003016587 0.000328953 2 6 0.001716429 0.001135228 -0.000205492 3 6 0.000807809 -0.002695776 0.000016707 4 1 -0.000183313 0.000362727 -0.000015159 5 1 0.000425324 -0.000301767 0.000022207 6 1 0.000032223 -0.000706689 -0.000053652 7 1 -0.007200165 -0.002414030 0.000031119 8 7 0.000234321 0.001452151 -0.000179773 9 7 0.003822030 -0.001480979 -0.000038372 10 6 0.000361519 0.000069763 0.000260382 11 1 -0.000102413 -0.000066038 -0.000190766 12 1 -0.000027083 -0.000108230 0.000194261 13 1 -0.000100662 0.000296203 -0.000165519 14 17 0.003561579 0.001440848 -0.000004898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007200165 RMS 0.001728013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003841630 RMS 0.001029567 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 DE= -5.08D-04 DEPred=-5.21D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.5692D-01 4.0454D-01 Trust test= 9.75D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.00854 0.01161 0.01492 0.01500 Eigenvalues --- 0.01500 0.01629 0.01676 0.01770 0.03463 Eigenvalues --- 0.07422 0.07625 0.10261 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16041 0.17685 0.18169 Eigenvalues --- 0.23211 0.23941 0.24900 0.27556 0.35746 Eigenvalues --- 0.37230 0.37231 0.37276 0.38004 0.38014 Eigenvalues --- 0.38048 0.38462 0.39602 0.42797 0.45638 Eigenvalues --- 0.61412 RFO step: Lambda=-2.38791412D-04 EMin= 6.52049647D-03 Quartic linear search produced a step of -0.01539. Iteration 1 RMS(Cart)= 0.01556210 RMS(Int)= 0.00017216 Iteration 2 RMS(Cart)= 0.00018311 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00036 0.00000 0.00092 0.00092 2.03148 R2 2.58217 -0.00157 0.00000 -0.00396 -0.00397 2.57821 R3 2.50951 0.00361 0.00032 0.00035 0.00067 2.51017 R4 2.59113 -0.00081 0.00010 -0.00521 -0.00510 2.58603 R5 2.03030 -0.00006 -0.00001 0.00006 0.00006 2.03035 R6 2.64099 0.00171 -0.00001 0.00397 0.00396 2.64495 R7 2.02845 0.00056 0.00003 0.00073 0.00076 2.02921 R8 2.62705 0.00063 -0.00001 0.00189 0.00187 2.62892 R9 2.41944 -0.00376 0.00049 -0.02457 -0.02407 2.39536 R10 3.01329 0.00384 -0.00023 0.01696 0.01673 3.03002 R11 2.79024 -0.00006 0.00002 -0.00079 -0.00077 2.78947 R12 2.06484 0.00021 0.00001 0.00046 0.00047 2.06531 R13 2.06173 0.00018 -0.00001 0.00094 0.00093 2.06266 R14 2.06215 0.00020 -0.00001 0.00079 0.00078 2.06294 A1 2.17771 0.00047 0.00008 -0.00047 -0.00039 2.17732 A2 2.19488 0.00085 0.00006 0.00254 0.00260 2.19748 A3 1.91058 -0.00132 -0.00014 -0.00207 -0.00221 1.90836 A4 2.30064 -0.00144 -0.00048 0.00497 0.00449 2.30513 A5 1.85437 0.00183 0.00017 0.00352 0.00369 1.85806 A6 2.12816 -0.00039 0.00031 -0.00849 -0.00819 2.11998 A7 2.27243 0.00052 -0.00022 0.00766 0.00744 2.27987 A8 1.89112 -0.00192 -0.00019 -0.00457 -0.00476 1.88636 A9 2.11961 0.00140 0.00041 -0.00309 -0.00268 2.11693 A10 1.88251 0.00000 0.00001 -0.00088 -0.00087 1.88164 A11 2.19903 -0.00013 -0.00005 0.00113 0.00108 2.20011 A12 2.20078 0.00014 0.00005 -0.00048 -0.00043 2.20035 A13 1.88619 0.00142 0.00015 0.00401 0.00415 1.89034 A14 2.17946 -0.00112 0.00013 -0.00966 -0.00953 2.16992 A15 2.21753 -0.00030 -0.00028 0.00565 0.00538 2.22290 A16 1.92710 -0.00003 -0.00002 -0.00012 -0.00013 1.92696 A17 1.90345 -0.00013 -0.00005 0.00063 0.00058 1.90403 A18 1.90173 0.00024 0.00006 0.00025 0.00031 1.90204 A19 1.91444 0.00004 -0.00002 0.00048 0.00046 1.91490 A20 1.91540 -0.00013 -0.00002 -0.00047 -0.00049 1.91491 A21 1.90144 0.00003 0.00006 -0.00077 -0.00072 1.90072 A22 3.10419 -0.00017 -0.00095 -0.01021 -0.01116 3.09303 A23 3.14192 0.00002 0.00003 0.00179 0.00182 3.14374 D1 -3.13962 0.00000 -0.00003 0.00101 0.00098 -3.13864 D2 0.04453 -0.00002 -0.00034 0.00655 0.00620 0.05073 D3 -0.00390 0.00001 0.00004 -0.00033 -0.00029 -0.00420 D4 -3.10294 -0.00002 -0.00028 0.00520 0.00493 -3.09801 D5 3.13853 0.00001 0.00005 -0.00081 -0.00076 3.13777 D6 0.00143 0.00000 0.00000 0.00029 0.00028 0.00171 D7 0.00289 0.00000 -0.00002 0.00056 0.00054 0.00343 D8 -3.13422 0.00000 -0.00007 0.00166 0.00158 -3.13263 D9 -0.00556 0.00002 0.00001 0.00120 0.00122 -0.00434 D10 -3.14003 0.00002 -0.00004 0.00213 0.00210 -3.13793 D11 3.13287 0.00002 0.00007 -0.00058 -0.00051 3.13236 D12 -0.00160 0.00001 0.00003 0.00035 0.00037 -0.00123 D13 0.00332 -0.00001 -0.00004 -0.00001 -0.00005 0.00328 D14 3.10230 0.00001 0.00028 -0.00550 -0.00522 3.09708 D15 -3.14105 -0.00001 0.00002 -0.00155 -0.00152 3.14061 D16 -0.04207 0.00001 0.00033 -0.00704 -0.00670 -0.04877 D17 -0.00075 -0.00001 0.00000 -0.00057 -0.00057 -0.00132 D18 3.13623 -0.00001 0.00005 -0.00175 -0.00170 3.13453 D19 -3.13597 -0.00001 -0.00004 0.00021 0.00016 -3.13580 D20 0.00101 -0.00001 0.00000 -0.00097 -0.00097 0.00004 D21 1.59120 0.00017 -0.00031 0.02921 0.02890 1.62009 D22 -2.58724 0.00011 -0.00038 0.03012 0.02974 -2.55750 D23 -0.51363 0.00020 -0.00031 0.02970 0.02939 -0.48424 D24 -1.50026 0.00014 -0.00068 0.03573 0.03505 -1.46521 D25 0.60449 0.00008 -0.00075 0.03664 0.03589 0.64038 D26 2.67810 0.00017 -0.00068 0.03622 0.03554 2.71364 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.048976 0.001800 NO RMS Displacement 0.015589 0.001200 NO Predicted change in Energy=-1.203941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874061 1.386888 0.025888 2 6 0 -1.602541 -0.724287 -0.002318 3 6 0 -0.234128 -0.722526 -0.014704 4 1 0 -0.866196 2.461657 0.047288 5 1 0 -2.321544 -1.522651 -0.006667 6 1 0 0.466012 -1.536576 -0.028598 7 1 0 1.392091 1.020250 0.007777 8 7 0 -2.000590 0.617264 0.026123 9 7 0 0.196112 0.600303 0.004251 10 6 0 -3.390929 1.112158 -0.005205 11 1 0 -3.751726 1.169997 -1.035224 12 1 0 -4.024377 0.433857 0.569298 13 1 0 -3.425781 2.102217 0.453366 14 17 0 2.877366 1.624319 0.011055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233503 0.000000 3 C 2.204719 1.368469 0.000000 4 H 1.075011 3.270306 3.246903 0.000000 5 H 3.249874 1.074416 2.235524 4.242129 0.000000 6 H 3.216427 2.222479 1.073809 4.215021 2.787677 7 H 2.295691 3.465737 2.383771 2.679380 4.500849 8 N 1.364328 1.399647 2.217452 2.165429 2.164099 9 N 1.328327 2.233771 1.391166 2.143593 3.293272 10 C 2.532009 2.563371 3.651239 2.863246 2.843554 11 H 3.074729 3.045358 4.122693 3.341631 3.217717 12 H 3.335874 2.744692 4.005529 3.789271 2.656934 13 H 2.684346 3.394257 4.287763 2.616404 3.817150 14 Cl 3.758962 5.058230 3.897402 3.836236 6.077203 6 7 8 9 10 6 H 0.000000 7 H 2.719615 0.000000 8 N 3.275080 3.416580 0.000000 9 N 2.154107 1.267570 2.196877 0.000000 10 C 4.678924 4.783921 1.476124 3.623389 0.000000 11 H 5.111569 5.250631 2.120954 4.121951 1.092913 12 H 4.940008 5.476978 2.103424 4.261398 1.091514 13 H 5.349688 4.957933 2.102092 3.946589 1.091659 14 Cl 3.975860 1.603419 4.980848 2.870153 6.289204 11 12 13 14 11 H 0.000000 12 H 1.786262 0.000000 13 H 1.786386 1.776284 0.000000 14 Cl 6.726512 7.025873 6.336694 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 -0.538202 -0.747680 -0.012189 2 6 0 -1.643037 1.193408 -0.004652 3 6 0 -0.297721 1.443802 0.006911 4 1 0 -0.332524 -1.802778 -0.022844 5 1 0 -2.496770 1.845711 -0.007846 6 1 0 0.240518 2.372961 0.012233 7 1 0 1.621651 0.030175 0.000863 8 7 0 -1.787193 -0.198718 -0.019430 9 7 0 0.368788 0.222707 0.000923 10 6 0 -3.062655 -0.940850 0.017699 11 1 0 -3.407906 -1.053898 1.048467 12 1 0 -3.809469 -0.396550 -0.563170 13 1 0 -2.914021 -1.924905 -0.430925 14 17 0 3.192768 -0.290042 0.002715 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1247705 0.8470220 0.7476980 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 331.6079389341 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= 5.68D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000906 0.000068 -0.000732 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) = -722.686832684 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0052 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 -0.002377080 0.002669513 0.000420597 2 6 -0.002189517 0.001012964 -0.000117156 3 6 0.002355344 -0.000560415 0.000140784 4 1 0.000237198 -0.000013888 -0.000082075 5 1 0.000799676 -0.000720417 -0.000067357 6 1 -0.000526019 -0.000678156 -0.000054619 7 1 -0.006950787 -0.002476717 -0.000065023 8 7 0.000286525 -0.000186383 -0.000418850 9 7 0.004414583 -0.000720921 -0.000011965 10 6 -0.000126237 0.000026884 0.000540555 11 1 -0.000034503 -0.000076208 -0.000021170 12 1 0.000075534 0.000054502 0.000008611 13 1 0.000048334 0.000029926 -0.000299110 14 17 0.003986948 0.001639316 0.000026776 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950787 RMS 0.001693045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310907 RMS 0.000834441 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -1.99D-04 DEPred=-1.20D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 6.8035D-01 2.6674D-01 Trust test= 1.65D+00 RLast= 8.89D-02 DXMaxT set to 4.05D-01 ITU= 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00857 0.01182 0.01499 0.01500 Eigenvalues --- 0.01507 0.01639 0.01681 0.01771 0.03319 Eigenvalues --- 0.07171 0.07635 0.07739 0.16000 0.16000 Eigenvalues --- 0.16007 0.16009 0.16089 0.18110 0.19578 Eigenvalues --- 0.20517 0.23297 0.25004 0.28672 0.35756 Eigenvalues --- 0.37230 0.37235 0.37342 0.38012 0.38046 Eigenvalues --- 0.38103 0.38494 0.39088 0.44037 0.54903 Eigenvalues --- 0.58717 RFO step: Lambda=-3.81786852D-04 EMin= 3.31327700D-03 Quartic linear search produced a step of 1.80837. Iteration 1 RMS(Cart)= 0.05707116 RMS(Int)= 0.00243994 Iteration 2 RMS(Cart)= 0.00265560 RMS(Int)= 0.00003210 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00003187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 -0.00001 0.00166 -0.00034 0.00132 2.03280 R2 2.57821 0.00021 -0.00718 0.00141 -0.00576 2.57244 R3 2.51017 0.00282 0.00121 0.00095 0.00215 2.51233 R4 2.58603 0.00129 -0.00923 0.00260 -0.00663 2.57940 R5 2.03035 0.00000 0.00010 0.00035 0.00045 2.03081 R6 2.64495 0.00040 0.00716 0.00245 0.00962 2.65457 R7 2.02921 0.00017 0.00137 -0.00049 0.00088 2.03009 R8 2.62892 0.00031 0.00338 0.00268 0.00606 2.63498 R9 2.39536 -0.00307 -0.04354 -0.04389 -0.08742 2.30794 R10 3.03002 0.00431 0.03026 0.04669 0.07695 3.10697 R11 2.78947 0.00004 -0.00138 -0.00078 -0.00217 2.78730 R12 2.06531 0.00003 0.00085 -0.00006 0.00078 2.06609 R13 2.06266 -0.00007 0.00168 0.00026 0.00194 2.06461 R14 2.06294 -0.00010 0.00142 -0.00029 0.00113 2.06407 A1 2.17732 0.00052 -0.00071 0.00261 0.00189 2.17921 A2 2.19748 0.00003 0.00470 -0.00407 0.00063 2.19811 A3 1.90836 -0.00055 -0.00400 0.00147 -0.00254 1.90583 A4 2.30513 -0.00138 0.00812 0.00331 0.01142 2.31655 A5 1.85806 0.00058 0.00667 -0.00296 0.00372 1.86178 A6 2.11998 0.00080 -0.01480 -0.00037 -0.01519 2.10479 A7 2.27987 -0.00059 0.01345 0.00080 0.01425 2.29412 A8 1.88636 -0.00053 -0.00861 0.00297 -0.00564 1.88072 A9 2.11693 0.00112 -0.00485 -0.00374 -0.00859 2.10834 A10 1.88164 0.00025 -0.00157 0.00111 -0.00046 1.88118 A11 2.20011 -0.00014 0.00195 0.00183 0.00374 2.20385 A12 2.20035 -0.00011 -0.00079 -0.00301 -0.00383 2.19652 A13 1.89034 0.00025 0.00751 -0.00260 0.00490 1.89524 A14 2.16992 -0.00038 -0.01724 -0.01120 -0.02843 2.14149 A15 2.22290 0.00013 0.00972 0.01378 0.02351 2.24641 A16 1.92696 -0.00004 -0.00024 -0.00054 -0.00078 1.92618 A17 1.90403 -0.00001 0.00104 0.00299 0.00403 1.90806 A18 1.90204 0.00002 0.00055 -0.00245 -0.00190 1.90014 A19 1.91490 0.00001 0.00082 0.00082 0.00164 1.91654 A20 1.91491 -0.00007 -0.00089 -0.00114 -0.00203 1.91287 A21 1.90072 0.00010 -0.00130 0.00034 -0.00096 1.89976 A22 3.09303 -0.00005 -0.02018 -0.02598 -0.04615 3.04687 A23 3.14374 -0.00004 0.00329 -0.01466 -0.01138 3.13236 D1 -3.13864 -0.00003 0.00177 -0.00222 -0.00048 -3.13912 D2 0.05073 -0.00008 0.01121 -0.00064 0.01060 0.06133 D3 -0.00420 -0.00001 -0.00053 -0.00184 -0.00236 -0.00656 D4 -3.09801 -0.00006 0.00891 -0.00026 0.00871 -3.08929 D5 3.13777 0.00001 -0.00138 -0.00101 -0.00236 3.13542 D6 0.00171 0.00001 0.00051 0.00096 0.00142 0.00313 D7 0.00343 -0.00001 0.00098 -0.00143 -0.00045 0.00298 D8 -3.13263 -0.00001 0.00287 0.00054 0.00332 -3.12931 D9 -0.00434 0.00003 0.00220 0.00347 0.00573 0.00139 D10 -3.13793 -0.00003 0.00380 -0.00117 0.00272 -3.13520 D11 3.13236 0.00002 -0.00092 -0.00058 -0.00152 3.13084 D12 -0.00123 -0.00003 0.00068 -0.00522 -0.00453 -0.00575 D13 0.00328 0.00003 -0.00009 0.00438 0.00430 0.00757 D14 3.09708 0.00008 -0.00945 0.00296 -0.00646 3.09062 D15 3.14061 0.00002 -0.00276 0.00087 -0.00181 3.13880 D16 -0.04877 0.00007 -0.01212 -0.00055 -0.01256 -0.06133 D17 -0.00132 0.00003 -0.00103 0.00422 0.00319 0.00187 D18 3.13453 0.00003 -0.00308 0.00207 -0.00110 3.13343 D19 -3.13580 -0.00001 0.00030 0.00008 0.00045 -3.13536 D20 0.00004 -0.00001 -0.00175 -0.00207 -0.00384 -0.00380 D21 1.62009 0.00015 0.05225 0.05887 0.11111 1.73120 D22 -2.55750 0.00012 0.05378 0.06145 0.11522 -2.44227 D23 -0.48424 0.00025 0.05315 0.06217 0.11530 -0.36894 D24 -1.46521 0.00007 0.06338 0.06059 0.12398 -1.34123 D25 0.64038 0.00005 0.06491 0.06317 0.12809 0.76848 D26 2.71364 0.00017 0.06427 0.06389 0.12817 2.84181 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.180892 0.001800 NO RMS Displacement 0.057588 0.001200 NO Predicted change in Energy=-3.674315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859498 1.373704 0.039195 2 6 0 -1.602398 -0.733088 -0.023871 3 6 0 -0.237567 -0.747914 -0.035530 4 1 0 -0.839892 2.448497 0.079095 5 1 0 -2.340254 -1.514284 -0.037545 6 1 0 0.464478 -1.560591 -0.063024 7 1 0 1.347764 0.998528 0.014631 8 7 0 -1.990339 0.615953 0.029829 9 7 0 0.202428 0.574661 0.002796 10 6 0 -3.376906 1.117986 -0.001034 11 1 0 -3.772723 1.079847 -1.019483 12 1 0 -3.996986 0.508209 0.660269 13 1 0 -3.387148 2.149622 0.357642 14 17 0 2.828746 1.711741 0.049362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234827 0.000000 3 C 2.212159 1.364961 0.000000 4 H 1.075712 3.273301 3.254686 0.000000 5 H 3.246383 1.074656 2.237994 4.238906 0.000000 6 H 3.220784 2.226717 1.074275 4.218337 2.805229 7 H 2.239054 3.421028 2.359206 2.625339 4.463006 8 N 1.361277 1.404740 2.221849 2.164295 2.159836 9 N 1.329467 2.228972 1.394371 2.145580 3.290980 10 C 2.530682 2.564346 3.652153 2.865854 2.829280 11 H 3.113524 2.998047 4.099537 3.417832 3.121808 12 H 3.313404 2.782610 4.024327 3.750964 2.705953 13 H 2.663170 3.411876 4.297692 2.579812 3.830974 14 Cl 3.703716 5.061381 3.931842 3.742004 6.093713 6 7 8 9 10 6 H 0.000000 7 H 2.708379 0.000000 8 N 3.282086 3.359988 0.000000 9 N 2.152279 1.221310 2.193322 0.000000 10 C 4.683465 4.726206 1.474977 3.620338 0.000000 11 H 5.083365 5.224499 2.119705 4.135468 1.093328 12 H 4.970688 5.405887 2.106110 4.251090 1.092543 13 H 5.364481 4.884881 2.100161 3.935921 1.092257 14 Cl 4.038632 1.644137 4.942135 2.862283 6.234195 11 12 13 14 11 H 0.000000 12 H 1.788472 0.000000 13 H 1.785934 1.776998 0.000000 14 Cl 6.717225 6.957895 6.238919 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 -0.505733 -0.724911 -0.009069 2 6 0 -1.663660 1.186542 -0.006732 3 6 0 -0.330758 1.480249 0.008280 4 1 0 -0.266749 -1.773693 -0.018978 5 1 0 -2.545568 1.800563 -0.016849 6 1 0 0.190305 2.419672 0.015078 7 1 0 1.578136 0.093898 0.011137 8 7 0 -1.767509 -0.214248 -0.023926 9 7 0 0.370324 0.274946 0.008004 10 6 0 -3.022566 -0.988011 0.017071 11 1 0 -3.426364 -1.004392 1.032967 12 1 0 -3.748518 -0.535677 -0.662661 13 1 0 -2.818938 -2.009170 -0.312772 14 17 0 3.173782 -0.302312 0.000367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9240772 0.8589131 0.7538037 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 332.0098842732 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= 5.57D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003276 0.000305 -0.003500 Ang= 0.55 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) = -722.687292288 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0052 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 -0.001578169 0.002096177 0.000624628 2 6 -0.006983059 0.002691702 0.000827694 3 6 0.005406444 0.002674167 -0.000217273 4 1 0.000813775 -0.000529241 -0.000208343 5 1 0.001785639 -0.001534188 -0.000231394 6 1 -0.001576042 -0.000984091 -0.000085147 7 1 -0.004293166 -0.002067147 0.000209397 8 7 0.001798930 -0.003291805 -0.001574882 9 7 0.000894487 -0.001290608 0.000089937 10 6 -0.001087511 0.000602628 0.001147741 11 1 0.000165046 -0.000075736 0.000294622 12 1 0.000349560 0.000215603 -0.000382088 13 1 0.000152870 -0.000420064 -0.000463843 14 17 0.004151196 0.001912605 -0.000031047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006983059 RMS 0.002051804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568382 RMS 0.001012154 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -4.60D-04 DEPred=-3.67D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 6.8035D-01 9.7594D-01 Trust test= 1.25D+00 RLast= 3.25D-01 DXMaxT set to 6.80D-01 ITU= 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00874 0.01211 0.01499 0.01500 Eigenvalues --- 0.01515 0.01645 0.01687 0.01775 0.03230 Eigenvalues --- 0.06868 0.07548 0.07656 0.15998 0.16001 Eigenvalues --- 0.16007 0.16009 0.16086 0.17983 0.19795 Eigenvalues --- 0.21115 0.23624 0.25157 0.27649 0.35786 Eigenvalues --- 0.37231 0.37232 0.37427 0.38013 0.38032 Eigenvalues --- 0.38133 0.38533 0.38746 0.44363 0.55378 Eigenvalues --- 0.69171 RFO step: Lambda=-2.86075083D-04 EMin= 2.56931399D-03 Quartic linear search produced a step of 0.37911. Iteration 1 RMS(Cart)= 0.04003618 RMS(Int)= 0.00117258 Iteration 2 RMS(Cart)= 0.00131172 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 -0.00052 0.00050 -0.00029 0.00021 2.03301 R2 2.57244 0.00129 -0.00219 -0.00192 -0.00410 2.56834 R3 2.51233 0.00122 0.00082 -0.00046 0.00035 2.51268 R4 2.57940 0.00319 -0.00251 0.00023 -0.00229 2.57711 R5 2.03081 -0.00011 0.00017 0.00015 0.00032 2.03113 R6 2.65457 -0.00210 0.00365 -0.00257 0.00109 2.65566 R7 2.03009 -0.00028 0.00033 0.00000 0.00034 2.03042 R8 2.63498 -0.00138 0.00230 -0.00248 -0.00019 2.63479 R9 2.30794 -0.00018 -0.03314 -0.01922 -0.05236 2.25558 R10 3.10697 0.00457 0.02917 0.03990 0.06907 3.17604 R11 2.78730 0.00049 -0.00082 0.00072 -0.00010 2.78720 R12 2.06609 -0.00033 0.00030 0.00000 0.00030 2.06639 R13 2.06461 -0.00055 0.00074 -0.00004 0.00070 2.06531 R14 2.06407 -0.00055 0.00043 -0.00021 0.00022 2.06429 A1 2.17921 0.00086 0.00072 0.00406 0.00478 2.18399 A2 2.19811 -0.00082 0.00024 -0.00335 -0.00311 2.19500 A3 1.90583 -0.00004 -0.00096 -0.00071 -0.00168 1.90415 A4 2.31655 -0.00209 0.00433 -0.00552 -0.00120 2.31536 A5 1.86178 -0.00061 0.00141 -0.00089 0.00051 1.86229 A6 2.10479 0.00270 -0.00576 0.00649 0.00073 2.10552 A7 2.29412 -0.00214 0.00540 -0.00451 0.00090 2.29502 A8 1.88072 0.00055 -0.00214 0.00025 -0.00191 1.87881 A9 2.10834 0.00159 -0.00326 0.00423 0.00097 2.10931 A10 1.88118 0.00058 -0.00018 0.00129 0.00110 1.88228 A11 2.20385 -0.00054 0.00142 -0.00025 0.00115 2.20500 A12 2.19652 -0.00002 -0.00145 -0.00036 -0.00183 2.19469 A13 1.89524 -0.00047 0.00186 0.00014 0.00198 1.89722 A14 2.14149 0.00047 -0.01078 -0.00551 -0.01629 2.12520 A15 2.24641 0.00001 0.00891 0.00541 0.01433 2.26074 A16 1.92618 -0.00014 -0.00030 -0.00136 -0.00166 1.92452 A17 1.90806 -0.00002 0.00153 0.00110 0.00263 1.91069 A18 1.90014 -0.00010 -0.00072 -0.00056 -0.00129 1.89885 A19 1.91654 0.00003 0.00062 0.00038 0.00100 1.91754 A20 1.91287 0.00000 -0.00077 -0.00091 -0.00169 1.91118 A21 1.89976 0.00023 -0.00036 0.00138 0.00102 1.90078 A22 3.04687 0.00026 -0.01750 -0.01940 -0.03690 3.00998 A23 3.13236 0.00033 -0.00431 0.04386 0.03954 3.17190 D1 -3.13912 0.00001 -0.00018 0.00359 0.00342 -3.13570 D2 0.06133 -0.00022 0.00402 -0.00872 -0.00470 0.05663 D3 -0.00656 0.00003 -0.00090 0.00400 0.00311 -0.00345 D4 -3.08929 -0.00020 0.00330 -0.00832 -0.00501 -3.09430 D5 3.13542 0.00010 -0.00089 0.00462 0.00373 3.13915 D6 0.00313 0.00001 0.00054 0.00050 0.00105 0.00417 D7 0.00298 0.00007 -0.00017 0.00416 0.00399 0.00697 D8 -3.12931 -0.00002 0.00126 0.00004 0.00130 -3.12801 D9 0.00139 -0.00007 0.00217 -0.00308 -0.00089 0.00050 D10 -3.13520 -0.00001 0.00103 0.00441 0.00546 -3.12974 D11 3.13084 0.00011 -0.00058 0.00556 0.00498 3.13582 D12 -0.00575 0.00017 -0.00172 0.01305 0.01133 0.00558 D13 0.00757 -0.00013 0.00163 -0.01066 -0.00904 -0.00147 D14 3.09062 0.00008 -0.00245 0.00159 -0.00086 3.08976 D15 3.13880 -0.00001 -0.00069 -0.00338 -0.00404 3.13476 D16 -0.06133 0.00019 -0.00476 0.00887 0.00414 -0.05719 D17 0.00187 -0.00015 0.00121 -0.01094 -0.00973 -0.00786 D18 3.13343 -0.00005 -0.00042 -0.00658 -0.00699 3.12643 D19 -3.13536 -0.00009 0.00017 -0.00438 -0.00420 -3.13955 D20 -0.00380 0.00001 -0.00146 -0.00001 -0.00146 -0.00526 D21 1.73120 0.00021 0.04212 0.04470 0.08682 1.81803 D22 -2.44227 0.00014 0.04368 0.04503 0.08871 -2.35356 D23 -0.36894 0.00036 0.04371 0.04701 0.09072 -0.27823 D24 -1.34123 -0.00007 0.04700 0.03018 0.07719 -1.26404 D25 0.76848 -0.00014 0.04856 0.03051 0.07907 0.84755 D26 2.84181 0.00007 0.04859 0.03249 0.08108 2.92289 Item Value Threshold Converged? Maximum Force 0.004568 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.133151 0.001800 NO RMS Displacement 0.040291 0.001200 NO Predicted change in Energy=-2.074445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850640 1.363480 0.054650 2 6 0 -1.604846 -0.737812 -0.037703 3 6 0 -0.241365 -0.762285 -0.049256 4 1 0 -0.819902 2.437476 0.109252 5 1 0 -2.347494 -1.514409 -0.062616 6 1 0 0.455672 -1.579071 -0.087341 7 1 0 1.321183 0.980474 0.042461 8 7 0 -1.983978 0.613843 0.027092 9 7 0 0.205632 0.556818 0.015144 10 6 0 -3.368003 1.122838 -0.001096 11 1 0 -3.788372 1.021762 -1.005478 12 1 0 -3.976474 0.563747 0.714195 13 1 0 -3.361469 2.176469 0.287182 14 17 0 2.799761 1.779543 0.045845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234453 0.000000 3 C 2.213795 1.363750 0.000000 4 H 1.075822 3.274169 3.255503 0.000000 5 H 3.246008 1.074826 2.236437 4.240339 0.000000 6 H 3.222611 2.226190 1.074454 4.218814 2.804022 7 H 2.205371 3.394198 2.342472 2.590668 4.437869 8 N 1.359106 1.405315 2.221769 2.165055 2.160937 9 N 1.329652 2.226363 1.394269 2.144167 3.288538 10 C 2.529453 2.563606 3.651284 2.869367 2.828479 11 H 3.141801 2.966559 4.083925 3.472562 3.065499 12 H 3.293236 2.807850 4.036367 3.720317 2.752407 13 H 2.649393 3.418231 4.299362 2.561122 3.843577 14 Cl 3.674046 5.073916 3.964642 3.679518 6.111966 6 7 8 9 10 6 H 0.000000 7 H 2.705037 0.000000 8 N 3.282356 3.325469 0.000000 9 N 2.152916 1.193601 2.190386 0.000000 10 C 4.682760 4.691549 1.474922 3.618219 0.000000 11 H 5.061543 5.216075 2.118593 4.148483 1.093486 12 H 4.987790 5.356310 2.108236 4.240133 1.092913 13 H 5.367952 4.839165 2.099268 3.927020 1.092375 14 Cl 4.097900 1.680689 4.923756 2.868014 6.202804 11 12 13 14 11 H 0.000000 12 H 1.789535 0.000000 13 H 1.785095 1.778044 0.000000 14 Cl 6.714389 6.916807 6.178717 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 -0.485091 -0.707066 -0.020908 2 6 0 -1.683374 1.178824 -0.003129 3 6 0 -0.358750 1.502916 0.009173 4 1 0 -0.218629 -1.749230 -0.037809 5 1 0 -2.578706 1.773485 -0.006320 6 1 0 0.141412 2.453802 0.019440 7 1 0 1.549300 0.144352 -0.019577 8 7 0 -1.755648 -0.224517 -0.020973 9 7 0 0.367725 0.312996 -0.008440 10 6 0 -2.994199 -1.024153 0.023394 11 1 0 -3.435384 -0.983985 1.023120 12 1 0 -3.704288 -0.637149 -0.711766 13 1 0 -2.753754 -2.059712 -0.227781 14 17 0 3.167294 -0.309650 0.006789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7901317 0.8646261 0.7559835 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 332.1383753592 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001913 0.000195 -0.002930 Ang= 0.40 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -722.687533881 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0052 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 -0.001115757 0.002610820 0.000788053 2 6 -0.007822482 0.002591490 -0.000362639 3 6 0.006512120 0.002444751 0.001251285 4 1 0.000813089 -0.000628602 -0.000253015 5 1 0.001806775 -0.001381148 -0.000443791 6 1 -0.001677093 -0.000837405 0.000022880 7 1 -0.001822567 -0.001171400 -0.001231970 8 7 0.001140598 -0.003863292 -0.001007085 9 7 -0.000226999 -0.001628194 0.000142466 10 6 -0.001326512 0.000907878 0.001162114 11 1 0.000297158 -0.000064597 0.000465522 12 1 0.000417828 0.000224888 -0.000518121 13 1 0.000143666 -0.000600677 -0.000414005 14 17 0.002860176 0.001395486 0.000398306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007822482 RMS 0.002061126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004092421 RMS 0.001028188 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.42D-04 DEPred=-2.07D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.1442D+00 6.9706D-01 Trust test= 1.16D+00 RLast= 2.32D-01 DXMaxT set to 6.97D-01 ITU= 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.01141 0.01205 0.01500 0.01506 Eigenvalues --- 0.01511 0.01686 0.01775 0.02293 0.03238 Eigenvalues --- 0.06676 0.07478 0.07692 0.15997 0.16001 Eigenvalues --- 0.16009 0.16011 0.16059 0.17518 0.19275 Eigenvalues --- 0.20021 0.23464 0.25090 0.27504 0.35781 Eigenvalues --- 0.37230 0.37234 0.37423 0.38012 0.38031 Eigenvalues --- 0.38114 0.38508 0.38633 0.43797 0.55669 Eigenvalues --- 0.67481 RFO step: Lambda=-4.95184707D-04 EMin= 1.67729557D-03 Quartic linear search produced a step of 0.32843. Iteration 1 RMS(Cart)= 0.06669842 RMS(Int)= 0.00371699 Iteration 2 RMS(Cart)= 0.00477789 RMS(Int)= 0.00004692 Iteration 3 RMS(Cart)= 0.00002132 RMS(Int)= 0.00004416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00062 0.00007 0.00001 0.00007 2.03308 R2 2.56834 0.00201 -0.00135 -0.00401 -0.00534 2.56300 R3 2.51268 0.00136 0.00012 0.00292 0.00303 2.51571 R4 2.57711 0.00409 -0.00075 -0.00017 -0.00093 2.57618 R5 2.03113 -0.00024 0.00011 0.00022 0.00032 2.03145 R6 2.65566 -0.00208 0.00036 -0.00098 -0.00062 2.65504 R7 2.03042 -0.00045 0.00011 0.00038 0.00049 2.03091 R8 2.63479 -0.00138 -0.00006 -0.00203 -0.00210 2.63269 R9 2.25558 0.00103 -0.01720 -0.05626 -0.07345 2.18213 R10 3.17604 0.00318 0.02269 0.08743 0.11011 3.28615 R11 2.78720 0.00059 -0.00003 0.00075 0.00072 2.78792 R12 2.06639 -0.00054 0.00010 0.00004 0.00014 2.06653 R13 2.06531 -0.00069 0.00023 0.00045 0.00068 2.06599 R14 2.06429 -0.00069 0.00007 -0.00008 -0.00001 2.06428 A1 2.18399 0.00084 0.00157 0.00759 0.00917 2.19316 A2 2.19500 -0.00085 -0.00102 -0.00478 -0.00579 2.18921 A3 1.90415 0.00001 -0.00055 -0.00274 -0.00334 1.90081 A4 2.31536 -0.00198 -0.00039 -0.00769 -0.00808 2.30728 A5 1.86229 -0.00067 0.00017 0.00130 0.00140 1.86369 A6 2.10552 0.00265 0.00024 0.00632 0.00656 2.11208 A7 2.29502 -0.00212 0.00029 -0.00358 -0.00331 2.29170 A8 1.87881 0.00056 -0.00063 -0.00277 -0.00352 1.87529 A9 2.10931 0.00157 0.00032 0.00656 0.00685 2.11616 A10 1.88228 0.00052 0.00036 0.00161 0.00193 1.88421 A11 2.20500 -0.00067 0.00038 -0.00005 0.00033 2.20533 A12 2.19469 0.00016 -0.00060 -0.00126 -0.00187 2.19282 A13 1.89722 -0.00042 0.00065 0.00280 0.00339 1.90061 A14 2.12520 0.00062 -0.00535 -0.01734 -0.02267 2.10254 A15 2.26074 -0.00020 0.00471 0.01449 0.01921 2.27995 A16 1.92452 -0.00022 -0.00054 -0.00310 -0.00365 1.92087 A17 1.91069 -0.00003 0.00086 0.00277 0.00364 1.91432 A18 1.89885 -0.00010 -0.00042 -0.00100 -0.00143 1.89742 A19 1.91754 0.00005 0.00033 0.00100 0.00133 1.91887 A20 1.91118 0.00006 -0.00055 -0.00200 -0.00256 1.90862 A21 1.90078 0.00024 0.00034 0.00238 0.00271 1.90349 A22 3.00998 0.00038 -0.01212 -0.03989 -0.05201 2.95797 A23 3.17190 -0.00112 0.01299 -0.12172 -0.10873 3.06317 D1 -3.13570 -0.00016 0.00112 -0.00823 -0.00718 3.14030 D2 0.05663 -0.00027 -0.00154 -0.01444 -0.01606 0.04057 D3 -0.00345 -0.00006 0.00102 -0.00169 -0.00068 -0.00413 D4 -3.09430 -0.00017 -0.00164 -0.00790 -0.00956 -3.10386 D5 3.13915 -0.00012 0.00123 -0.00814 -0.00694 3.13221 D6 0.00417 -0.00002 0.00034 -0.00105 -0.00083 0.00334 D7 0.00697 -0.00024 0.00131 -0.01481 -0.01352 -0.00656 D8 -3.12801 -0.00014 0.00043 -0.00773 -0.00741 -3.13542 D9 0.00050 0.00011 -0.00029 0.00947 0.00908 0.00958 D10 -3.12974 -0.00030 0.00179 -0.01279 -0.01101 -3.14075 D11 3.13582 -0.00007 0.00164 -0.00406 -0.00249 3.13333 D12 0.00558 -0.00048 0.00372 -0.02632 -0.02258 -0.01700 D13 -0.00147 0.00034 -0.00297 0.01772 0.01478 0.01331 D14 3.08976 0.00042 -0.00028 0.02393 0.02366 3.11342 D15 3.13476 0.00017 -0.00133 0.00610 0.00471 3.13947 D16 -0.05719 0.00025 0.00136 0.01231 0.01359 -0.04360 D17 -0.00786 0.00046 -0.00320 0.02602 0.02282 0.01496 D18 3.12643 0.00034 -0.00230 0.01804 0.01567 -3.14109 D19 -3.13955 0.00013 -0.00138 0.00668 0.00525 -3.13431 D20 -0.00526 0.00001 -0.00048 -0.00130 -0.00191 -0.00717 D21 1.81803 0.00012 0.02852 0.09802 0.12653 1.94456 D22 -2.35356 0.00002 0.02913 0.09908 0.12820 -2.22537 D23 -0.27823 0.00024 0.02979 0.10298 0.13276 -0.14547 D24 -1.26404 -0.00001 0.02535 0.09065 0.11602 -1.14803 D25 0.84755 -0.00011 0.02597 0.09170 0.11768 0.96523 D26 2.92289 0.00011 0.02663 0.09561 0.12224 3.04513 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.233875 0.001800 NO RMS Displacement 0.068472 0.001200 NO Predicted change in Energy=-2.947609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838604 1.351739 0.042786 2 6 0 -1.608219 -0.742209 -0.064688 3 6 0 -0.245532 -0.781409 -0.068611 4 1 0 -0.790322 2.424907 0.101588 5 1 0 -2.352955 -1.516807 -0.096039 6 1 0 0.440252 -1.607729 -0.112266 7 1 0 1.284468 0.957390 0.003065 8 7 0 -1.974859 0.611639 0.016916 9 7 0 0.210324 0.533878 -0.012904 10 6 0 -3.356198 1.129727 0.015740 11 1 0 -3.830565 0.930763 -0.949280 12 1 0 -3.928220 0.654960 0.817382 13 1 0 -3.326307 2.207849 0.189035 14 17 0 2.756444 1.868174 0.169606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233490 0.000000 3 C 2.216859 1.363257 0.000000 4 H 1.075861 3.275244 3.256720 0.000000 5 H 3.246704 1.074996 2.232218 4.244760 0.000000 6 H 3.227687 2.224325 1.074713 4.221634 2.794734 7 H 2.159751 3.355722 2.317209 2.543239 4.400264 8 N 1.356279 1.404987 2.222267 2.167542 2.164716 9 N 1.331258 2.222201 1.393157 2.142519 3.283690 10 C 2.527509 2.562429 3.651822 2.875514 2.832513 11 H 3.180133 2.918931 4.069346 3.546811 2.983614 12 H 3.260557 2.848251 4.050967 3.673075 2.834143 13 H 2.634953 3.423309 4.300374 2.546759 3.860277 14 Cl 3.634165 5.091098 4.011096 3.590839 6.134706 6 7 8 9 10 6 H 0.000000 7 H 2.702931 0.000000 8 N 3.282536 3.277644 0.000000 9 N 2.156205 1.154731 2.186769 0.000000 10 C 4.682209 4.643882 1.475301 3.616066 0.000000 11 H 5.038294 5.203003 2.116370 4.166905 1.093560 12 H 5.006751 5.284571 2.111455 4.222746 1.093272 13 H 5.369952 4.780949 2.098552 3.917999 1.092370 14 Cl 4.186418 1.738958 4.897696 2.880344 6.159008 11 12 13 14 11 H 0.000000 12 H 1.790726 0.000000 13 H 1.783532 1.780052 0.000000 14 Cl 6.746802 6.824678 6.092259 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 -0.456964 -0.682216 0.022114 2 6 0 -1.710927 1.165619 -0.017386 3 6 0 -0.398531 1.533810 0.005465 4 1 0 -0.149987 -1.713293 0.033195 5 1 0 -2.620823 1.737275 -0.047630 6 1 0 0.066500 2.502703 0.006699 7 1 0 1.506493 0.216162 0.069825 8 7 0 -1.738202 -0.239103 -0.017546 9 7 0 0.362021 0.367131 0.041618 10 6 0 -2.953574 -1.075299 -0.004816 11 1 0 -3.491395 -0.940957 0.937827 12 1 0 -3.598073 -0.800987 -0.844231 13 1 0 -2.659717 -2.122335 -0.107948 14 17 0 3.158838 -0.319191 -0.014618 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6039229 0.8725636 0.7587927 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 332.2603269392 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= 5.51D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003547 0.000502 -0.004263 Ang= 0.64 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) = -722.687527158 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0052 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 0.000284282 0.002349242 -0.000106058 2 6 -0.007582636 0.001331755 0.002238681 3 6 0.006444707 0.002214109 -0.001976475 4 1 0.000726734 -0.000710633 -0.000146676 5 1 0.001394451 -0.000823666 -0.000093691 6 1 -0.001467093 -0.000287257 -0.000098494 7 1 0.003074185 0.000055814 0.002808901 8 7 -0.000022573 -0.004051922 -0.002106433 9 7 -0.003255277 -0.001280485 -0.000346985 10 6 -0.001444114 0.001151948 0.000929450 11 1 0.000410801 -0.000016638 0.000634428 12 1 0.000471545 0.000219444 -0.000661763 13 1 0.000112829 -0.000760652 -0.000214484 14 17 0.000852159 0.000608942 -0.000860400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582636 RMS 0.002097354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004538064 RMS 0.001132368 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 6.72D-06 DEPred=-2.95D-04 R=-2.28D-02 Trust test=-2.28D-02 RLast= 3.59D-01 DXMaxT set to 3.49D-01 ITU= -1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01163 0.01304 0.01494 0.01500 Eigenvalues --- 0.01514 0.01684 0.01774 0.03147 0.04144 Eigenvalues --- 0.07010 0.07460 0.07754 0.14360 0.16001 Eigenvalues --- 0.16002 0.16010 0.16013 0.16132 0.18397 Eigenvalues --- 0.20079 0.23342 0.24954 0.27413 0.35732 Eigenvalues --- 0.37230 0.37235 0.37315 0.38001 0.38020 Eigenvalues --- 0.38044 0.38504 0.38629 0.42837 0.53571 Eigenvalues --- 0.60290 RFO step: Lambda=-2.77112793D-04 EMin= 2.77597757D-03 Quartic linear search produced a step of -0.50116. Iteration 1 RMS(Cart)= 0.03074584 RMS(Int)= 0.00105553 Iteration 2 RMS(Cart)= 0.00127009 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00003107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00070 -0.00004 -0.00091 -0.00095 2.03214 R2 2.56300 0.00289 0.00268 0.00165 0.00433 2.56732 R3 2.51571 0.00056 -0.00152 0.00262 0.00110 2.51681 R4 2.57618 0.00454 0.00047 0.00568 0.00615 2.58233 R5 2.03145 -0.00037 -0.00016 -0.00035 -0.00051 2.03094 R6 2.65504 -0.00182 0.00031 -0.00559 -0.00528 2.64976 R7 2.03091 -0.00071 -0.00025 -0.00052 -0.00077 2.03015 R8 2.63269 -0.00108 0.00105 -0.00446 -0.00341 2.62927 R9 2.18213 0.00394 0.03681 0.00185 0.03866 2.22078 R10 3.28615 0.00096 -0.05518 0.03125 -0.02393 3.26222 R11 2.78792 0.00063 -0.00036 0.00202 0.00166 2.78958 R12 2.06653 -0.00073 -0.00007 -0.00086 -0.00093 2.06560 R13 2.06599 -0.00083 -0.00034 -0.00104 -0.00138 2.06460 R14 2.06428 -0.00078 0.00001 -0.00103 -0.00102 2.06326 A1 2.19316 0.00063 -0.00459 0.00574 0.00114 2.19430 A2 2.18921 -0.00089 0.00290 -0.00463 -0.00174 2.18747 A3 1.90081 0.00026 0.00167 -0.00111 0.00058 1.90139 A4 2.30728 -0.00110 0.00405 -0.01234 -0.00830 2.29898 A5 1.86369 -0.00100 -0.00070 -0.00095 -0.00162 1.86206 A6 2.11208 0.00211 -0.00329 0.01329 0.00999 2.12208 A7 2.29170 -0.00174 0.00166 -0.01087 -0.00920 2.28250 A8 1.87529 0.00083 0.00176 0.00057 0.00237 1.87766 A9 2.11616 0.00092 -0.00343 0.01028 0.00686 2.12302 A10 1.88421 0.00039 -0.00097 0.00158 0.00062 1.88483 A11 2.20533 -0.00073 -0.00016 -0.00255 -0.00275 2.20258 A12 2.19282 0.00035 0.00094 0.00161 0.00252 2.19534 A13 1.90061 -0.00046 -0.00170 -0.00015 -0.00184 1.89877 A14 2.10254 0.00102 0.01136 0.00148 0.01283 2.11537 A15 2.27995 -0.00056 -0.00963 -0.00130 -0.01093 2.26902 A16 1.92087 -0.00021 0.00183 -0.00256 -0.00073 1.92014 A17 1.91432 -0.00007 -0.00182 -0.00004 -0.00186 1.91246 A18 1.89742 -0.00010 0.00072 0.00031 0.00103 1.89845 A19 1.91887 0.00005 -0.00067 -0.00011 -0.00078 1.91809 A20 1.90862 0.00014 0.00129 -0.00021 0.00108 1.90970 A21 1.90349 0.00019 -0.00136 0.00266 0.00130 1.90479 A22 2.95797 0.00003 0.02606 -0.01475 0.01131 2.96929 A23 3.06317 0.00291 0.05449 0.02876 0.08325 3.14643 D1 3.14030 0.00018 0.00360 -0.00320 0.00043 3.14073 D2 0.04057 -0.00018 0.00805 -0.01937 -0.01126 0.02931 D3 -0.00413 -0.00007 0.00034 -0.00406 -0.00371 -0.00784 D4 -3.10386 -0.00043 0.00479 -0.02023 -0.01540 -3.11926 D5 3.13221 0.00036 0.00348 0.00100 0.00451 3.13671 D6 0.00334 0.00004 0.00042 -0.00070 -0.00024 0.00311 D7 -0.00656 0.00060 0.00678 0.00183 0.00862 0.00206 D8 -3.13542 0.00028 0.00372 0.00013 0.00388 -3.13154 D9 0.00958 -0.00033 -0.00455 -0.00060 -0.00505 0.00453 D10 -3.14075 0.00035 0.00552 -0.00346 0.00210 -3.13865 D11 3.13333 0.00018 0.00125 -0.00069 0.00062 3.13395 D12 -0.01700 0.00085 0.01132 -0.00354 0.00777 -0.00923 D13 0.01331 -0.00052 -0.00741 0.00467 -0.00274 0.01057 D14 3.11342 -0.00020 -0.01186 0.02057 0.00873 3.12215 D15 3.13947 -0.00012 -0.00236 0.00431 0.00202 3.14149 D16 -0.04360 0.00021 -0.00681 0.02021 0.01349 -0.03011 D17 0.01496 -0.00093 -0.01144 0.00114 -0.01030 0.00466 D18 -3.14109 -0.00055 -0.00785 0.00309 -0.00477 3.13733 D19 -3.13431 -0.00035 -0.00263 -0.00150 -0.00403 -3.13834 D20 -0.00717 0.00003 0.00096 0.00046 0.00150 -0.00567 D21 1.94456 0.00026 -0.06341 0.03303 -0.03039 1.91417 D22 -2.22537 0.00014 -0.06425 0.03124 -0.03301 -2.25837 D23 -0.14547 0.00028 -0.06653 0.03463 -0.03191 -0.17737 D24 -1.14803 -0.00015 -0.05814 0.01413 -0.04402 -1.19205 D25 0.96523 -0.00027 -0.05898 0.01234 -0.04663 0.91860 D26 3.04513 -0.00013 -0.06126 0.01573 -0.04553 2.99960 Item Value Threshold Converged? Maximum Force 0.004538 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.140875 0.001800 NO RMS Displacement 0.030468 0.001200 NO Predicted change in Energy=-2.753453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845296 1.355944 0.049756 2 6 0 -1.610606 -0.739363 -0.063146 3 6 0 -0.244522 -0.772764 -0.055841 4 1 0 -0.799823 2.428764 0.108000 5 1 0 -2.345020 -1.522961 -0.103733 6 1 0 0.437277 -1.602163 -0.093055 7 1 0 1.304460 0.962218 0.042600 8 7 0 -1.980784 0.610964 0.012590 9 7 0 0.207670 0.541352 0.011098 10 6 0 -3.363292 1.128433 0.009898 11 1 0 -3.822117 0.964795 -0.968619 12 1 0 -3.945427 0.621451 0.783029 13 1 0 -3.338318 2.198635 0.224695 14 17 0 2.785506 1.847568 0.095058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233553 0.000000 3 C 2.214380 1.366512 0.000000 4 H 1.075361 3.274704 3.253457 0.000000 5 H 3.249743 1.074726 2.230960 4.248363 0.000000 6 H 3.227349 2.222418 1.074308 4.221280 2.783445 7 H 2.185525 3.377007 2.327918 2.565743 4.417718 8 N 1.358570 1.402195 2.221259 2.169832 2.167910 9 N 1.331838 2.225280 1.391352 2.141671 3.284936 10 C 2.528567 2.562402 3.653162 2.876083 2.842477 11 H 3.170418 2.935100 4.080620 3.526553 3.019730 12 H 3.269249 2.831822 4.042801 3.690104 2.818892 13 H 2.637402 3.420478 4.298777 2.551575 3.865848 14 Cl 3.664215 5.103239 4.008738 3.632154 6.141847 6 7 8 9 10 6 H 0.000000 7 H 2.710435 0.000000 8 N 3.279651 3.304105 0.000000 9 N 2.158292 1.175189 2.189562 0.000000 10 C 4.680927 4.670824 1.476180 3.618899 0.000000 11 H 5.049586 5.225357 2.116240 4.168732 1.093066 12 H 4.992001 5.312784 2.110334 4.224987 1.092540 13 H 5.366763 4.808042 2.099663 3.919979 1.091830 14 Cl 4.177345 1.726295 4.924786 2.891105 6.191294 11 12 13 14 11 H 0.000000 12 H 1.789234 0.000000 13 H 1.783373 1.779839 0.000000 14 Cl 6.750658 6.876201 6.135249 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 -0.470891 -0.690765 -0.003727 2 6 0 -1.708786 1.168363 0.000682 3 6 0 -0.388849 1.522089 0.001413 4 1 0 -0.173696 -1.724230 -0.008872 5 1 0 -2.607294 1.758032 -0.002476 6 1 0 0.078313 2.489505 0.002659 7 1 0 1.525785 0.197939 -0.000708 8 7 0 -1.750057 -0.233174 -0.011242 9 7 0 0.360445 0.349733 0.002316 10 6 0 -2.972197 -1.060909 0.007084 11 1 0 -3.474580 -0.964984 0.973108 12 1 0 -3.642752 -0.741423 -0.794120 13 1 0 -2.692652 -2.103874 -0.154695 14 17 0 3.174030 -0.315267 0.000875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6679213 0.8642995 0.7535570 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 331.7624280144 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= 5.60D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001879 0.000318 -0.003137 Ang= 0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001463 -0.000180 0.001112 Ang= -0.21 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) = -722.687822177 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000580527 0.001367692 0.000741807 2 6 -0.003670769 0.000446354 0.001256299 3 6 0.003115961 0.000955388 -0.000774864 4 1 0.000247636 -0.000352729 -0.000094999 5 1 0.000652061 -0.000342721 -0.000074282 6 1 -0.000701081 -0.000095927 -0.000078482 7 1 -0.000220352 0.000258994 -0.000228229 8 7 0.000081861 -0.001829018 -0.001393604 9 7 0.000304632 -0.000352276 0.000531266 10 6 -0.000793936 0.000498478 0.000144204 11 1 0.000103376 0.000003206 0.000325418 12 1 0.000291733 0.000173859 -0.000258200 13 1 0.000173538 -0.000467788 -0.000146685 14 17 -0.000165186 -0.000263514 0.000050349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670769 RMS 0.000951328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179714 RMS 0.000450601 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 11 DE= -2.88D-04 DEPred=-2.75D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.8615D-01 7.4083D-01 Trust test= 1.05D+00 RLast= 2.47D-01 DXMaxT set to 5.86D-01 ITU= 1 -1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.01070 0.01381 0.01485 0.01501 Eigenvalues --- 0.01654 0.01769 0.01828 0.03242 0.03895 Eigenvalues --- 0.07044 0.07501 0.07749 0.12653 0.16001 Eigenvalues --- 0.16004 0.16013 0.16058 0.16096 0.18280 Eigenvalues --- 0.21759 0.23296 0.24874 0.27400 0.35632 Eigenvalues --- 0.37091 0.37231 0.37239 0.37942 0.38014 Eigenvalues --- 0.38035 0.38510 0.38644 0.41759 0.49760 Eigenvalues --- 0.58007 RFO step: Lambda=-1.24178504D-04 EMin= 2.55121661D-03 Quartic linear search produced a step of 0.10691. Iteration 1 RMS(Cart)= 0.01497246 RMS(Int)= 0.00018541 Iteration 2 RMS(Cart)= 0.00019203 RMS(Int)= 0.00006622 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 -0.00035 -0.00009 -0.00104 -0.00114 2.03100 R2 2.56732 0.00142 -0.00011 0.00307 0.00298 2.57030 R3 2.51681 0.00007 0.00044 0.00075 0.00120 2.51801 R4 2.58233 0.00218 0.00056 0.00570 0.00624 2.58857 R5 2.03094 -0.00019 -0.00002 -0.00067 -0.00069 2.03025 R6 2.64976 -0.00077 -0.00063 -0.00322 -0.00385 2.64591 R7 2.03015 -0.00037 -0.00003 -0.00103 -0.00106 2.02909 R8 2.62927 -0.00046 -0.00059 -0.00277 -0.00337 2.62591 R9 2.22078 -0.00037 -0.00372 -0.00315 -0.00687 2.21391 R10 3.26222 -0.00028 0.00921 0.00829 0.01751 3.27973 R11 2.78958 0.00028 0.00025 0.00144 0.00169 2.79127 R12 2.06560 -0.00033 -0.00008 -0.00116 -0.00124 2.06435 R13 2.06460 -0.00042 -0.00008 -0.00136 -0.00144 2.06316 R14 2.06326 -0.00048 -0.00011 -0.00155 -0.00166 2.06160 A1 2.19430 0.00028 0.00110 0.00322 0.00431 2.19862 A2 2.18747 -0.00026 -0.00081 -0.00211 -0.00292 2.18455 A3 1.90139 -0.00002 -0.00030 -0.00103 -0.00138 1.90001 A4 2.29898 -0.00045 -0.00175 -0.00641 -0.00821 2.29077 A5 1.86206 -0.00055 -0.00002 -0.00157 -0.00178 1.86028 A6 2.12208 0.00100 0.00177 0.00826 0.00997 2.13205 A7 2.28250 -0.00077 -0.00134 -0.00658 -0.00790 2.27460 A8 1.87766 0.00031 -0.00012 0.00083 0.00059 1.87825 A9 2.12302 0.00046 0.00147 0.00577 0.00725 2.13027 A10 1.88483 0.00029 0.00027 0.00166 0.00178 1.88661 A11 2.20258 -0.00043 -0.00026 -0.00247 -0.00281 2.19977 A12 2.19534 0.00015 0.00007 0.00146 0.00145 2.19679 A13 1.89877 -0.00002 0.00017 0.00050 0.00059 1.89936 A14 2.11537 0.00010 -0.00105 0.00138 0.00033 2.11570 A15 2.26902 -0.00007 0.00089 -0.00178 -0.00089 2.26812 A16 1.92014 0.00009 -0.00047 0.00007 -0.00040 1.91973 A17 1.91246 -0.00008 0.00019 -0.00067 -0.00048 1.91198 A18 1.89845 -0.00026 -0.00004 -0.00166 -0.00170 1.89675 A19 1.91809 0.00002 0.00006 0.00038 0.00044 1.91854 A20 1.90970 0.00008 -0.00016 0.00054 0.00038 1.91008 A21 1.90479 0.00014 0.00043 0.00134 0.00176 1.90655 A22 2.96929 0.00045 -0.00435 0.00264 -0.00171 2.96757 A23 3.14643 -0.00019 -0.00272 -0.01465 -0.01737 3.12905 D1 3.14073 0.00012 -0.00072 0.00981 0.00908 -3.13338 D2 0.02931 -0.00009 -0.00292 -0.01317 -0.01605 0.01325 D3 -0.00784 0.00027 -0.00047 0.02103 0.02062 0.01278 D4 -3.11926 0.00006 -0.00267 -0.00195 -0.00451 -3.12377 D5 3.13671 0.00015 -0.00026 0.01037 0.01012 -3.13635 D6 0.00311 -0.00001 -0.00011 -0.00095 -0.00104 0.00207 D7 0.00206 0.00000 -0.00052 -0.00082 -0.00134 0.00072 D8 -3.13154 -0.00016 -0.00038 -0.01215 -0.01250 3.13914 D9 0.00453 -0.00015 0.00043 -0.01073 -0.01013 -0.00560 D10 -3.13865 0.00004 -0.00095 0.00476 0.00398 -3.13467 D11 3.13395 0.00023 -0.00020 0.01676 0.01659 -3.13265 D12 -0.00923 0.00043 -0.00158 0.03226 0.03069 0.02147 D13 0.01057 -0.00044 0.00129 -0.03312 -0.03184 -0.02127 D14 3.12215 -0.00025 0.00346 -0.01035 -0.00686 3.11529 D15 3.14149 -0.00011 0.00072 -0.00915 -0.00826 3.13323 D16 -0.03011 0.00008 0.00290 0.01363 0.01673 -0.01339 D17 0.00466 -0.00028 0.00134 -0.02021 -0.01887 -0.01421 D18 3.13733 -0.00010 0.00117 -0.00754 -0.00641 3.13092 D19 -3.13834 -0.00011 0.00013 -0.00644 -0.00619 3.13865 D20 -0.00567 0.00008 -0.00004 0.00622 0.00627 0.00060 D21 1.91417 0.00016 0.01028 0.03034 0.04060 1.95477 D22 -2.25837 0.00020 0.01018 0.03043 0.04059 -2.21778 D23 -0.17737 0.00016 0.01078 0.03067 0.04143 -0.13594 D24 -1.19205 -0.00009 0.00770 0.00342 0.01114 -1.18091 D25 0.91860 -0.00005 0.00760 0.00351 0.01112 0.92972 D26 2.99960 -0.00008 0.00820 0.00374 0.01196 3.01156 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.054027 0.001800 NO RMS Displacement 0.014992 0.001200 NO Predicted change in Energy=-6.464417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845999 1.356284 0.055267 2 6 0 -1.612787 -0.739717 -0.055374 3 6 0 -0.243380 -0.770424 -0.068353 4 1 0 -0.797386 2.428288 0.114877 5 1 0 -2.339488 -1.530041 -0.094742 6 1 0 0.432538 -1.603310 -0.117057 7 1 0 1.301030 0.960852 0.040149 8 7 0 -1.981757 0.609577 0.005479 9 7 0 0.207456 0.541496 0.012372 10 6 0 -3.364324 1.129438 0.007982 11 1 0 -3.835081 0.943324 -0.960059 12 1 0 -3.936480 0.641940 0.799794 13 1 0 -3.333301 2.203597 0.196105 14 17 0 2.788664 1.851568 0.115890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234597 0.000000 3 C 2.213892 1.369813 0.000000 4 H 1.074760 3.275686 3.251500 0.000000 5 H 3.253288 1.074363 2.229660 4.253280 0.000000 6 H 3.228552 2.221025 1.073749 4.221409 2.773084 7 H 2.183192 3.375113 2.322561 2.561700 4.413175 8 N 1.360146 1.400156 2.220768 2.173111 2.171631 9 N 1.332474 2.226967 1.389569 2.140140 3.284762 10 C 2.528963 2.562349 3.654530 2.878820 2.851958 11 H 3.183714 2.930815 4.078283 3.547985 3.017136 12 H 3.258171 2.835460 4.048140 3.676147 2.840437 13 H 2.631435 3.418553 4.296784 2.547145 3.874572 14 Cl 3.668754 5.110465 4.012739 3.632129 6.146347 6 7 8 9 10 6 H 0.000000 7 H 2.711811 0.000000 8 N 3.277302 3.301710 0.000000 9 N 2.160465 1.171552 2.190282 0.000000 10 C 4.679712 4.668510 1.477075 3.619849 0.000000 11 H 5.040692 5.232625 2.116237 4.177223 1.092408 12 H 4.997007 5.301912 2.110195 4.219280 1.091779 13 H 5.363969 4.800600 2.098550 3.915776 1.090950 14 Cl 4.188290 1.735559 4.930684 2.896487 6.196158 11 12 13 14 11 H 0.000000 12 H 1.788350 0.000000 13 H 1.782354 1.779617 0.000000 14 Cl 6.771748 6.867203 6.132603 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 -0.471530 -0.690741 -0.003458 2 6 0 -1.712784 1.167378 -0.013780 3 6 0 -0.389791 1.521595 0.010865 4 1 0 -0.170427 -1.722461 -0.004545 5 1 0 -2.605909 1.764433 -0.024282 6 1 0 0.069634 2.492039 0.021052 7 1 0 1.521029 0.201347 0.011181 8 7 0 -1.752051 -0.232200 -0.005185 9 7 0 0.359102 0.351110 0.005586 10 6 0 -2.972827 -1.063652 0.006948 11 1 0 -3.495588 -0.945729 0.958878 12 1 0 -3.625970 -0.765661 -0.815600 13 1 0 -2.685448 -2.108078 -0.122512 14 17 0 3.177936 -0.315043 -0.001790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6630221 0.8626220 0.7521995 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 331.5960440619 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000707 0.000112 -0.000234 Ang= 0.09 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) = -722.687794091 A.U. after 10 cycles NFock= 10 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 0.000319931 -0.000103763 -0.001007286 2 6 0.000544928 0.000225139 -0.002966594 3 6 -0.000265243 -0.000166003 0.002271151 4 1 -0.000155587 0.000062023 0.000020217 5 1 -0.000130407 0.000076114 -0.000239016 6 1 0.000115820 -0.000006535 0.000306866 7 1 0.000236041 0.000523524 0.000458209 8 7 -0.000016739 -0.000143680 0.002353843 9 7 0.000170211 0.000058313 -0.001321146 10 6 -0.000004466 0.000030699 0.000277423 11 1 0.000082106 -0.000087254 -0.000032980 12 1 -0.000132237 0.000047549 0.000105406 13 1 0.000013129 0.000060973 -0.000025841 14 17 -0.000777488 -0.000577098 -0.000200251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966594 RMS 0.000767395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228187 RMS 0.000368741 Search for a local minimum. Step number 12 out of a maximum of 73 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 8 10 9 11 12 DE= 2.81D-05 DEPred=-6.46D-05 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.04D-01 DXMaxT set to 2.93D-01 ITU= -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00216 0.01104 0.01402 0.01479 0.01501 Eigenvalues --- 0.01641 0.01765 0.02883 0.03266 0.05540 Eigenvalues --- 0.07085 0.07500 0.07819 0.11008 0.16001 Eigenvalues --- 0.16012 0.16037 0.16080 0.16094 0.18245 Eigenvalues --- 0.22222 0.23275 0.24827 0.27430 0.35481 Eigenvalues --- 0.36920 0.37233 0.37239 0.37899 0.38015 Eigenvalues --- 0.38035 0.38510 0.38639 0.40871 0.48271 Eigenvalues --- 0.57820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-1.44159540D-04. DidBck=T Rises=T En-DIIS coefs: 0.45527 0.54473 Iteration 1 RMS(Cart)= 0.01009749 RMS(Int)= 0.00010360 Iteration 2 RMS(Cart)= 0.00013409 RMS(Int)= 0.00003241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 0.00006 0.00062 -0.00072 -0.00011 2.03090 R2 2.57030 -0.00014 -0.00162 0.00211 0.00048 2.57079 R3 2.51801 -0.00020 -0.00065 0.00042 -0.00023 2.51778 R4 2.58857 -0.00027 -0.00340 0.00393 0.00053 2.58910 R5 2.03025 0.00004 0.00037 -0.00047 -0.00009 2.03016 R6 2.64591 -0.00002 0.00210 -0.00219 -0.00010 2.64582 R7 2.02909 0.00006 0.00058 -0.00070 -0.00013 2.02896 R8 2.62591 -0.00009 0.00184 -0.00208 -0.00024 2.62567 R9 2.21391 -0.00052 0.00374 -0.00531 -0.00157 2.21234 R10 3.27973 -0.00097 -0.00954 0.00528 -0.00425 3.27548 R11 2.79127 0.00006 -0.00092 0.00109 0.00017 2.79144 R12 2.06435 0.00001 0.00068 -0.00087 -0.00019 2.06416 R13 2.06316 0.00012 0.00078 -0.00088 -0.00010 2.06306 R14 2.06160 0.00006 0.00091 -0.00113 -0.00022 2.06137 A1 2.19862 -0.00014 -0.00235 0.00196 -0.00038 2.19824 A2 2.18455 0.00019 0.00159 -0.00105 0.00055 2.18510 A3 1.90001 -0.00004 0.00075 -0.00091 -0.00016 1.89984 A4 2.29077 0.00010 0.00447 -0.00441 0.00009 2.29085 A5 1.86028 0.00009 0.00097 -0.00099 -0.00002 1.86026 A6 2.13205 -0.00018 -0.00543 0.00543 0.00002 2.13207 A7 2.27460 0.00015 0.00430 -0.00426 0.00004 2.27465 A8 1.87825 -0.00009 -0.00032 0.00030 -0.00002 1.87822 A9 2.13027 -0.00005 -0.00395 0.00399 0.00005 2.13031 A10 1.88661 -0.00004 -0.00097 0.00108 0.00013 1.88674 A11 2.19977 -0.00008 0.00153 -0.00209 -0.00050 2.19927 A12 2.19679 0.00012 -0.00079 0.00103 0.00030 2.19708 A13 1.89936 0.00012 -0.00032 0.00067 0.00035 1.89971 A14 2.11570 -0.00007 -0.00018 0.00065 0.00047 2.11617 A15 2.26812 -0.00005 0.00049 -0.00132 -0.00082 2.26730 A16 1.91973 -0.00021 0.00022 -0.00046 -0.00024 1.91949 A17 1.91198 0.00020 0.00026 0.00015 0.00042 1.91240 A18 1.89675 -0.00001 0.00093 -0.00142 -0.00049 1.89626 A19 1.91854 0.00002 -0.00024 0.00041 0.00017 1.91870 A20 1.91008 0.00006 -0.00020 0.00040 0.00020 1.91027 A21 1.90655 -0.00005 -0.00096 0.00090 -0.00006 1.90649 A22 2.96757 0.00034 0.00093 0.00670 0.00764 2.97521 A23 3.12905 0.00046 0.00946 0.01656 0.02603 3.15508 D1 -3.13338 -0.00038 -0.00495 -0.00279 -0.00774 -3.14112 D2 0.01325 -0.00001 0.00874 -0.00781 0.00091 0.01416 D3 0.01278 -0.00069 -0.01123 -0.00320 -0.01446 -0.00168 D4 -3.12377 -0.00033 0.00246 -0.00821 -0.00582 -3.12959 D5 -3.13635 -0.00039 -0.00551 -0.00094 -0.00647 3.14037 D6 0.00207 0.00001 0.00056 -0.00046 0.00009 0.00216 D7 0.00072 -0.00008 0.00073 -0.00053 0.00019 0.00091 D8 3.13914 0.00032 0.00681 -0.00005 0.00675 -3.13729 D9 -0.00560 0.00029 0.00552 -0.00082 0.00460 -0.00100 D10 -3.13467 -0.00031 -0.00217 -0.00391 -0.00617 -3.14084 D11 -3.13265 -0.00063 -0.00903 -0.00287 -0.01192 3.13861 D12 0.02147 -0.00123 -0.01672 -0.00596 -0.02269 -0.00122 D13 -0.02127 0.00119 0.01734 0.00571 0.02306 0.00179 D14 3.11529 0.00083 0.00373 0.01071 0.01442 3.12972 D15 3.13323 0.00038 0.00450 0.00399 0.00839 -3.14156 D16 -0.01339 0.00001 -0.00911 0.00898 -0.00025 -0.01363 D17 -0.01421 0.00084 0.01028 0.00415 0.01443 0.00022 D18 3.13092 0.00039 0.00349 0.00361 0.00712 3.13804 D19 3.13865 0.00030 0.00337 0.00144 0.00474 -3.13979 D20 0.00060 -0.00015 -0.00341 0.00090 -0.00257 -0.00197 D21 1.95477 -0.00019 -0.02212 0.01963 -0.00248 1.95229 D22 -2.21778 -0.00018 -0.02211 0.01994 -0.00216 -2.21994 D23 -0.13594 -0.00013 -0.02257 0.02028 -0.00228 -0.13822 D24 -1.18091 0.00024 -0.00607 0.01374 0.00767 -1.17324 D25 0.92972 0.00025 -0.00606 0.01406 0.00799 0.93771 D26 3.01156 0.00030 -0.00652 0.01440 0.00787 3.01943 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.040564 0.001800 NO RMS Displacement 0.010095 0.001200 NO Predicted change in Energy=-7.230950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847008 1.357694 0.054302 2 6 0 -1.611952 -0.738640 -0.067613 3 6 0 -0.242225 -0.769061 -0.058842 4 1 0 -0.799904 2.429647 0.115016 5 1 0 -2.337820 -1.529150 -0.116208 6 1 0 0.434564 -1.601645 -0.098229 7 1 0 1.299602 0.962641 0.051770 8 7 0 -1.982227 0.609625 0.005683 9 7 0 0.207011 0.543559 0.017093 10 6 0 -3.365180 1.128699 0.010166 11 1 0 -3.835975 0.944813 -0.958167 12 1 0 -3.936966 0.639247 0.800965 13 1 0 -3.334164 2.202267 0.200962 14 17 0 2.791950 1.843179 0.095433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234865 0.000000 3 C 2.213967 1.370093 0.000000 4 H 1.074704 3.275793 3.251610 0.000000 5 H 3.253531 1.074314 2.229920 4.253320 0.000000 6 H 3.228526 2.221248 1.073681 4.221458 2.773390 7 H 2.182661 3.374279 2.321262 2.562037 4.412265 8 N 1.360402 1.400105 2.220933 2.173091 2.171558 9 N 1.332350 2.227069 1.389442 2.140279 3.284822 10 C 2.528948 2.562579 3.655011 2.878212 2.852298 11 H 3.182687 2.928033 4.081812 3.546010 3.012285 12 H 3.259066 2.838783 4.046444 3.676576 2.846124 13 H 2.630734 3.418637 4.296089 2.545892 3.875148 14 Cl 3.671431 5.107517 4.006722 3.639471 6.142633 6 7 8 9 10 6 H 0.000000 7 H 2.710416 0.000000 8 N 3.277406 3.301083 0.000000 9 N 2.160320 1.170721 2.190264 0.000000 10 C 4.680234 4.667923 1.477166 3.619805 0.000000 11 H 5.045934 5.233971 2.116068 4.178262 1.092305 12 H 4.994039 5.299766 2.110534 4.218549 1.091726 13 H 5.363075 4.799034 2.098184 3.914721 1.090832 14 Cl 4.178707 1.733308 4.931783 2.894315 6.199033 11 12 13 14 11 H 0.000000 12 H 1.788327 0.000000 13 H 1.782298 1.779439 0.000000 14 Cl 6.771007 6.872084 6.137537 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 -0.473997 -0.693323 -0.007267 2 6 0 -1.709646 1.168857 0.001481 3 6 0 -0.385007 1.518840 0.001058 4 1 0 -0.176648 -1.726059 -0.012602 5 1 0 -2.600880 1.768730 0.004237 6 1 0 0.077696 2.487702 0.002596 7 1 0 1.520496 0.193244 -0.009483 8 7 0 -1.753267 -0.230552 -0.005268 9 7 0 0.359781 0.345889 -0.004232 10 6 0 -2.976365 -1.058744 0.006876 11 1 0 -3.495426 -0.943852 0.961080 12 1 0 -3.631512 -0.755519 -0.812088 13 1 0 -2.691804 -2.103080 -0.128400 14 17 0 3.177798 -0.314254 0.002840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6796132 0.8623482 0.7522739 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 331.6248117744 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000018 0.000442 Ang= -0.05 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) = -722.687859958 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000040421 -0.000392192 0.000082335 2 6 0.000809162 0.000169589 0.000034448 3 6 -0.000577793 0.000015067 -0.000079346 4 1 -0.000145385 0.000095770 -0.000002969 5 1 -0.000144637 0.000034257 0.000001609 6 1 0.000152732 -0.000021535 -0.000012238 7 1 0.000555033 0.000386727 -0.000480499 8 7 0.000057579 0.000078325 -0.000078203 9 7 -0.000205105 -0.000038976 0.000412200 10 6 0.000099136 -0.000014264 -0.000047475 11 1 -0.000042395 -0.000053403 -0.000074543 12 1 -0.000065293 -0.000016831 0.000133622 13 1 -0.000012438 0.000140171 -0.000031783 14 17 -0.000521016 -0.000382704 0.000142844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809162 RMS 0.000252852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639232 RMS 0.000145217 Search for a local minimum. Step number 13 out of a maximum of 73 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 8 10 9 11 12 13 DE= -6.59D-05 DEPred=-7.23D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 4.9289D-01 1.6879D-01 Trust test= 9.11D-01 RLast= 5.63D-02 DXMaxT set to 2.93D-01 ITU= 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00262 0.01138 0.01430 0.01464 0.01502 Eigenvalues --- 0.01657 0.01763 0.02732 0.04184 0.05455 Eigenvalues --- 0.07123 0.07520 0.07721 0.12087 0.16000 Eigenvalues --- 0.16014 0.16031 0.16063 0.16114 0.18297 Eigenvalues --- 0.21964 0.23269 0.24683 0.27450 0.35418 Eigenvalues --- 0.37102 0.37234 0.37240 0.37912 0.38017 Eigenvalues --- 0.38039 0.38520 0.38640 0.40919 0.49227 Eigenvalues --- 0.58774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-1.46721604D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67528 0.10724 0.21748 Iteration 1 RMS(Cart)= 0.00590214 RMS(Int)= 0.00003540 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 0.00009 0.00028 -0.00014 0.00014 2.03103 R2 2.57079 -0.00030 -0.00080 0.00082 0.00001 2.57080 R3 2.51778 -0.00011 -0.00019 -0.00001 -0.00019 2.51758 R4 2.58910 -0.00050 -0.00153 0.00093 -0.00060 2.58850 R5 2.03016 0.00007 0.00018 -0.00006 0.00012 2.03028 R6 2.64582 -0.00006 0.00087 -0.00091 -0.00004 2.64577 R7 2.02896 0.00011 0.00027 -0.00009 0.00018 2.02914 R8 2.62567 -0.00010 0.00081 -0.00076 0.00005 2.62571 R9 2.21234 0.00002 0.00200 0.00426 0.00627 2.21861 R10 3.27548 -0.00064 -0.00243 -0.00814 -0.01057 3.26491 R11 2.79144 0.00004 -0.00042 0.00042 0.00000 2.79144 R12 2.06416 0.00009 0.00033 -0.00017 0.00017 2.06432 R13 2.06306 0.00014 0.00035 -0.00015 0.00019 2.06325 R14 2.06137 0.00013 0.00043 -0.00019 0.00024 2.06161 A1 2.19824 -0.00015 -0.00082 -0.00059 -0.00141 2.19683 A2 2.18510 0.00015 0.00046 0.00061 0.00106 2.18617 A3 1.89984 0.00000 0.00035 -0.00002 0.00034 1.90018 A4 2.29085 0.00006 0.00176 -0.00101 0.00076 2.29161 A5 1.86026 0.00014 0.00039 -0.00016 0.00025 1.86051 A6 2.13207 -0.00020 -0.00218 0.00117 -0.00100 2.13107 A7 2.27465 0.00014 0.00170 -0.00105 0.00065 2.27530 A8 1.87822 -0.00006 -0.00012 0.00024 0.00013 1.87836 A9 2.13031 -0.00008 -0.00159 0.00081 -0.00079 2.12953 A10 1.88674 -0.00008 -0.00043 0.00001 -0.00041 1.88633 A11 2.19927 0.00000 0.00077 -0.00075 0.00003 2.19931 A12 2.19708 0.00008 -0.00041 0.00075 0.00034 2.19743 A13 1.89971 0.00001 -0.00024 -0.00008 -0.00032 1.89939 A14 2.11617 0.00012 -0.00023 0.00294 0.00272 2.11889 A15 2.26730 -0.00012 0.00046 -0.00285 -0.00239 2.26491 A16 1.91949 -0.00003 0.00017 -0.00009 0.00008 1.91957 A17 1.91240 0.00002 -0.00003 -0.00009 -0.00012 1.91228 A18 1.89626 0.00003 0.00053 -0.00023 0.00030 1.89656 A19 1.91870 0.00001 -0.00015 0.00005 -0.00010 1.91860 A20 1.91027 -0.00001 -0.00015 0.00023 0.00008 1.91036 A21 1.90649 -0.00001 -0.00036 0.00013 -0.00023 1.90626 A22 2.97521 0.00019 -0.00211 0.01104 0.00893 2.98414 A23 3.15508 -0.00048 -0.00467 -0.00656 -0.01123 3.14385 D1 -3.14112 0.00001 0.00054 -0.00076 -0.00022 -3.14134 D2 0.01416 0.00000 0.00320 -0.00143 0.00176 0.01592 D3 -0.00168 0.00004 0.00021 -0.00164 -0.00144 -0.00312 D4 -3.12959 0.00003 0.00287 -0.00232 0.00054 -3.12905 D5 3.14037 0.00002 -0.00010 0.00093 0.00083 3.14120 D6 0.00216 -0.00003 0.00020 -0.00131 -0.00112 0.00105 D7 0.00091 -0.00001 0.00023 0.00181 0.00204 0.00295 D8 -3.13729 -0.00006 0.00053 -0.00043 0.00010 -3.13720 D9 -0.00100 -0.00001 0.00071 -0.00101 -0.00032 -0.00132 D10 -3.14084 0.00000 0.00114 -0.00045 0.00067 -3.14017 D11 3.13861 0.00004 0.00026 -0.00031 -0.00004 3.13857 D12 -0.00122 0.00004 0.00069 0.00025 0.00094 -0.00028 D13 0.00179 -0.00005 -0.00056 0.00083 0.00027 0.00205 D14 3.12972 -0.00005 -0.00319 0.00149 -0.00171 3.12801 D15 -3.14156 -0.00001 -0.00093 0.00145 0.00051 -3.14105 D16 -0.01363 -0.00001 -0.00356 0.00211 -0.00146 -0.01510 D17 0.00022 -0.00002 -0.00058 -0.00128 -0.00186 -0.00164 D18 3.13804 0.00004 -0.00092 0.00123 0.00031 3.13836 D19 -3.13979 -0.00002 -0.00019 -0.00077 -0.00097 -3.14076 D20 -0.00197 0.00004 -0.00053 0.00174 0.00120 -0.00077 D21 1.95229 0.00004 -0.00803 0.00046 -0.00756 1.94473 D22 -2.21994 0.00005 -0.00813 0.00041 -0.00772 -2.22766 D23 -0.13822 0.00006 -0.00827 0.00038 -0.00789 -0.14611 D24 -1.17324 0.00004 -0.00491 -0.00032 -0.00523 -1.17848 D25 0.93771 0.00005 -0.00501 -0.00037 -0.00539 0.93232 D26 3.01943 0.00005 -0.00516 -0.00040 -0.00556 3.01386 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.028026 0.001800 NO RMS Displacement 0.005890 0.001200 NO Predicted change in Energy=-7.329676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848878 1.359754 0.051132 2 6 0 -1.610838 -0.737604 -0.065508 3 6 0 -0.241370 -0.766034 -0.059430 4 1 0 -0.804535 2.432015 0.109748 5 1 0 -2.336301 -1.528720 -0.111574 6 1 0 0.437142 -1.597339 -0.098770 7 1 0 1.302509 0.966377 0.046642 8 7 0 -1.983238 0.610131 0.006346 9 7 0 0.206297 0.547250 0.014735 10 6 0 -3.366840 1.127474 0.010727 11 1 0 -3.836085 0.946656 -0.959033 12 1 0 -3.939174 0.634128 0.798846 13 1 0 -3.337781 2.200435 0.205926 14 17 0 2.798799 1.828348 0.102543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234524 0.000000 3 C 2.213654 1.369777 0.000000 4 H 1.074777 3.275259 3.251659 0.000000 5 H 3.253027 1.074375 2.230055 4.252377 0.000000 6 H 3.228113 2.221367 1.073776 4.221484 2.774321 7 H 2.187060 3.376940 2.322943 2.567432 4.414916 8 N 1.360409 1.400083 2.220869 2.172393 2.171000 9 N 1.332247 2.226942 1.389468 2.140828 3.284876 10 C 2.528976 2.562785 3.654976 2.876984 2.851724 11 H 3.180329 2.930331 4.082226 3.541028 3.015796 12 H 3.261217 2.837235 4.046090 3.678752 2.841826 13 H 2.631605 3.418784 4.296291 2.545627 3.874321 14 Cl 3.678012 5.104631 3.999960 3.653557 6.138811 6 7 8 9 10 6 H 0.000000 7 H 2.709732 0.000000 8 N 3.277531 3.305248 0.000000 9 N 2.159962 1.174039 2.190453 0.000000 10 C 4.680477 4.672265 1.477165 3.619942 0.000000 11 H 5.047022 5.236117 2.116188 4.177152 1.092393 12 H 4.993725 5.305793 2.110526 4.219870 1.091827 13 H 5.363392 4.804223 2.098497 3.915363 1.090960 14 Cl 4.165727 1.727716 4.935705 2.893094 6.206026 11 12 13 14 11 H 0.000000 12 H 1.788418 0.000000 13 H 1.782526 1.779479 0.000000 14 Cl 6.776874 6.878320 6.148720 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 -0.478579 -0.697155 -0.002559 2 6 0 -1.704971 1.170748 -0.001310 3 6 0 -0.378970 1.514251 0.002468 4 1 0 -0.187480 -1.731756 -0.005037 5 1 0 -2.593807 1.774280 -0.002396 6 1 0 0.089075 2.480650 0.004189 7 1 0 1.523985 0.182030 -0.000714 8 7 0 -1.755676 -0.228409 -0.006148 9 7 0 0.360325 0.337791 0.000315 10 6 0 -2.982695 -1.050794 0.004904 11 1 0 -3.500284 -0.936259 0.960051 12 1 0 -3.637308 -0.741837 -0.812479 13 1 0 -2.703571 -2.096247 -0.134059 14 17 0 3.179302 -0.312873 0.000603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7075837 0.8611279 0.7518297 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 331.6150270930 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000006 0.000658 Ang= -0.08 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) = -722.687869171 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000052180 -0.000190280 0.000345813 2 6 0.000299653 0.000055094 -0.000016561 3 6 -0.000251287 -0.000001029 0.000109037 4 1 -0.000090278 0.000035690 0.000017918 5 1 -0.000055071 0.000003728 0.000001828 6 1 0.000063842 -0.000010815 0.000008192 7 1 0.000216640 0.000146393 -0.000088057 8 7 0.000051019 0.000056725 -0.000191744 9 7 0.000053734 0.000168346 -0.000176297 10 6 0.000046765 -0.000040032 -0.000024092 11 1 -0.000037318 -0.000040460 -0.000029903 12 1 -0.000022920 0.000012777 0.000082078 13 1 0.000015035 0.000059079 -0.000048336 14 17 -0.000341997 -0.000255215 0.000010125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345813 RMS 0.000131719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423017 RMS 0.000084765 Search for a local minimum. Step number 14 out of a maximum of 73 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 8 10 9 11 12 13 14 DE= -9.21D-06 DEPred=-7.33D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 4.9289D-01 7.7523D-02 Trust test= 1.26D+00 RLast= 2.58D-02 DXMaxT set to 2.93D-01 ITU= 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00276 0.01120 0.01278 0.01480 0.01503 Eigenvalues --- 0.01647 0.01772 0.02387 0.03822 0.05493 Eigenvalues --- 0.06589 0.07478 0.07671 0.11660 0.15980 Eigenvalues --- 0.16003 0.16019 0.16079 0.16111 0.18412 Eigenvalues --- 0.21540 0.23352 0.24706 0.27518 0.35462 Eigenvalues --- 0.37043 0.37229 0.37245 0.37909 0.38015 Eigenvalues --- 0.38038 0.38475 0.38645 0.40963 0.49242 Eigenvalues --- 0.58051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.60768475D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01636 -0.69611 -0.09344 -0.22681 Iteration 1 RMS(Cart)= 0.01175876 RMS(Int)= 0.00013930 Iteration 2 RMS(Cart)= 0.00015758 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00003 -0.00015 0.00022 0.00007 2.03110 R2 2.57080 -0.00011 0.00084 -0.00037 0.00048 2.57128 R3 2.51758 -0.00006 0.00000 -0.00016 -0.00016 2.51742 R4 2.58850 -0.00022 0.00098 -0.00126 -0.00028 2.58822 R5 2.03028 0.00003 -0.00007 0.00020 0.00013 2.03041 R6 2.64577 -0.00004 -0.00095 0.00021 -0.00074 2.64504 R7 2.02914 0.00005 -0.00010 0.00030 0.00020 2.02935 R8 2.62571 -0.00002 -0.00079 0.00031 -0.00048 2.62523 R9 2.21861 -0.00016 0.00431 0.00336 0.00767 2.22628 R10 3.26491 -0.00042 -0.00813 -0.00932 -0.01745 3.24746 R11 2.79144 0.00000 0.00044 -0.00020 0.00024 2.79168 R12 2.06432 0.00005 -0.00018 0.00031 0.00013 2.06446 R13 2.06325 0.00007 -0.00016 0.00039 0.00023 2.06348 R14 2.06161 0.00005 -0.00020 0.00039 0.00019 2.06180 A1 2.19683 -0.00009 -0.00057 -0.00186 -0.00243 2.19440 A2 2.18617 0.00010 0.00059 0.00155 0.00214 2.18830 A3 1.90018 -0.00001 -0.00002 0.00034 0.00030 1.90048 A4 2.29161 0.00003 -0.00107 0.00124 0.00017 2.29178 A5 1.86051 0.00003 -0.00016 0.00030 0.00012 1.86063 A6 2.13107 -0.00006 0.00125 -0.00154 -0.00029 2.13077 A7 2.27530 0.00004 -0.00111 0.00125 0.00014 2.27545 A8 1.87836 0.00000 0.00026 0.00016 0.00041 1.87876 A9 2.12953 -0.00005 0.00086 -0.00141 -0.00055 2.12898 A10 1.88633 0.00000 0.00003 -0.00037 -0.00036 1.88597 A11 2.19931 0.00000 -0.00076 0.00034 -0.00043 2.19888 A12 2.19743 0.00001 0.00077 0.00005 0.00082 2.19825 A13 1.89939 -0.00001 -0.00008 -0.00039 -0.00048 1.89891 A14 2.11889 0.00015 0.00299 0.00355 0.00654 2.12543 A15 2.26491 -0.00014 -0.00290 -0.00317 -0.00607 2.25883 A16 1.91957 0.00001 -0.00009 0.00011 0.00001 1.91958 A17 1.91228 0.00001 -0.00010 0.00013 0.00003 1.91232 A18 1.89656 -0.00002 -0.00024 0.00012 -0.00012 1.89644 A19 1.91860 0.00000 0.00005 -0.00001 0.00004 1.91864 A20 1.91036 0.00000 0.00023 -0.00013 0.00010 1.91046 A21 1.90626 0.00000 0.00014 -0.00021 -0.00007 1.90619 A22 2.98414 0.00016 0.01113 0.01157 0.02271 3.00685 A23 3.14385 -0.00008 -0.00702 0.00253 -0.00449 3.13935 D1 -3.14134 0.00002 -0.00064 0.00227 0.00164 -3.13970 D2 0.01592 -0.00001 -0.00156 0.00091 -0.00064 0.01528 D3 -0.00312 0.00010 -0.00141 0.00919 0.00778 0.00466 D4 -3.12905 0.00008 -0.00234 0.00783 0.00550 -3.12355 D5 3.14120 -0.00004 0.00106 -0.00446 -0.00338 3.13781 D6 0.00105 0.00002 -0.00134 0.00223 0.00092 0.00196 D7 0.00295 -0.00012 0.00183 -0.01132 -0.00949 -0.00653 D8 -3.13720 -0.00006 -0.00058 -0.00463 -0.00519 3.14080 D9 -0.00132 0.00000 -0.00115 0.00080 -0.00033 -0.00165 D10 -3.14017 -0.00004 -0.00039 -0.00286 -0.00324 3.13978 D11 3.13857 0.00002 -0.00010 0.00034 0.00025 3.13881 D12 -0.00028 -0.00002 0.00065 -0.00332 -0.00266 -0.00294 D13 0.00205 -0.00005 0.00043 -0.00343 -0.00300 -0.00094 D14 3.12801 -0.00002 0.00133 -0.00207 -0.00074 3.12727 D15 -3.14105 -0.00003 0.00133 -0.00384 -0.00249 3.13965 D16 -0.01510 -0.00001 0.00223 -0.00248 -0.00023 -0.01533 D17 -0.00164 0.00008 -0.00155 0.00909 0.00754 0.00591 D18 3.13836 0.00003 0.00114 0.00167 0.00283 3.14118 D19 -3.14076 0.00005 -0.00087 0.00579 0.00493 -3.13584 D20 -0.00077 -0.00001 0.00182 -0.00163 0.00021 -0.00056 D21 1.94473 0.00006 0.00073 0.00466 0.00539 1.95012 D22 -2.22766 0.00007 0.00067 0.00479 0.00547 -2.22219 D23 -0.14611 0.00007 0.00065 0.00469 0.00533 -0.14078 D24 -1.17848 0.00003 -0.00034 0.00307 0.00273 -1.17575 D25 0.93232 0.00004 -0.00040 0.00320 0.00281 0.93512 D26 3.01386 0.00004 -0.00042 0.00309 0.00267 3.01654 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.066687 0.001800 NO RMS Displacement 0.011726 0.001200 NO Predicted change in Energy=-7.906465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853576 1.364627 0.056284 2 6 0 -1.608153 -0.734704 -0.064978 3 6 0 -0.238745 -0.758171 -0.057877 4 1 0 -0.815535 2.437025 0.117439 5 1 0 -2.330891 -1.528342 -0.112125 6 1 0 0.442991 -1.586984 -0.096990 7 1 0 1.305790 0.974122 0.042008 8 7 0 -1.985546 0.611246 0.006707 9 7 0 0.204582 0.556482 0.013212 10 6 0 -3.370763 1.124630 0.009290 11 1 0 -3.839074 0.940272 -0.960337 12 1 0 -3.942106 0.631420 0.798377 13 1 0 -3.344776 2.198190 0.202173 14 17 0 2.815508 1.793059 0.099146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234118 0.000000 3 C 2.212989 1.369627 0.000000 4 H 1.074814 3.274352 3.251569 0.000000 5 H 3.252705 1.074446 2.230062 4.251251 0.000000 6 H 3.227474 2.221396 1.073883 4.221672 2.774543 7 H 2.194438 3.379733 2.323017 2.577944 4.417185 8 N 1.360661 1.399694 2.220537 2.171326 2.170534 9 N 1.332160 2.226945 1.389211 2.141948 3.284938 10 C 2.529039 2.563090 3.654994 2.874590 2.852076 11 H 3.182262 2.929883 4.081851 3.541702 3.014653 12 H 3.259956 2.838840 4.047100 3.674144 2.844222 13 H 2.631005 3.418932 4.295943 2.541905 3.874763 14 Cl 3.694262 5.097578 3.982700 3.687750 6.128765 6 7 8 9 10 6 H 0.000000 7 H 2.706105 0.000000 8 N 3.277310 3.311468 0.000000 9 N 2.159498 1.178097 2.190822 0.000000 10 C 4.680691 4.679088 1.477293 3.620206 0.000000 11 H 5.046629 5.241704 2.116364 4.176870 1.092465 12 H 4.995206 5.313187 2.110753 4.221033 1.091947 13 H 5.363229 4.811627 2.098596 3.915207 1.091060 14 Cl 4.134247 1.718479 4.945235 2.890232 6.222927 11 12 13 14 11 H 0.000000 12 H 1.788597 0.000000 13 H 1.782728 1.779616 0.000000 14 Cl 6.792143 6.892292 6.174451 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 -0.489848 -0.706847 -0.007468 2 6 0 -1.693709 1.175164 -0.001444 3 6 0 -0.363783 1.502532 0.001146 4 1 0 -0.213586 -1.745537 -0.012522 5 1 0 -2.575327 1.789316 -0.001346 6 1 0 0.116129 2.463213 0.002573 7 1 0 1.528316 0.154807 0.003691 8 7 0 -1.761528 -0.222878 -0.006109 9 7 0 0.361537 0.317704 0.001983 10 6 0 -2.997952 -1.031261 0.006957 11 1 0 -3.514139 -0.908618 0.961937 12 1 0 -3.649154 -0.716799 -0.811212 13 1 0 -2.730638 -2.080205 -0.129679 14 17 0 3.182947 -0.309264 0.001194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7771280 0.8582057 0.7507915 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 331.5960359283 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 -0.000001 0.001591 Ang= 0.18 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -722.687870417 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000031367 -0.000005071 -0.000917114 2 6 -0.000025400 -0.000221837 -0.000075184 3 6 -0.000062598 -0.000160951 -0.000573635 4 1 -0.000010979 -0.000006880 -0.000062008 5 1 -0.000000139 0.000015425 0.000028251 6 1 0.000020207 0.000038961 -0.000063664 7 1 -0.000000834 -0.000296105 0.000148444 8 7 -0.000036891 0.000263633 0.000463939 9 7 0.000005431 0.000441615 0.000968063 10 6 0.000074279 -0.000150627 0.000166959 11 1 0.000016665 -0.000029554 0.000012875 12 1 -0.000034292 0.000050196 0.000017139 13 1 0.000009457 -0.000000822 -0.000080811 14 17 0.000076461 0.000062018 -0.000033253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968063 RMS 0.000261604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435435 RMS 0.000125525 Search for a local minimum. Step number 15 out of a maximum of 73 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 8 10 9 11 12 13 14 15 DE= -1.25D-06 DEPred=-7.91D-06 R= 1.58D-01 Trust test= 1.58D-01 RLast= 3.81D-02 DXMaxT set to 2.93D-01 ITU= 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00206 0.00808 0.01171 0.01479 0.01498 Eigenvalues --- 0.01650 0.01771 0.03451 0.04440 0.05917 Eigenvalues --- 0.06555 0.07478 0.07665 0.12440 0.15954 Eigenvalues --- 0.16004 0.16018 0.16091 0.16119 0.18869 Eigenvalues --- 0.21642 0.23397 0.24972 0.27561 0.35715 Eigenvalues --- 0.37120 0.37228 0.37245 0.37936 0.38015 Eigenvalues --- 0.38037 0.38531 0.38641 0.41865 0.49742 Eigenvalues --- 0.58156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-2.21332074D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61976 1.03257 0.08752 -0.23381 -0.50604 Iteration 1 RMS(Cart)= 0.00562662 RMS(Int)= 0.00003090 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00001 -0.00059 0.00048 -0.00011 2.03099 R2 2.57128 0.00002 0.00169 -0.00157 0.00012 2.57140 R3 2.51742 0.00001 0.00037 -0.00022 0.00015 2.51757 R4 2.58822 -0.00003 0.00327 -0.00277 0.00049 2.58871 R5 2.03041 -0.00001 -0.00039 0.00034 -0.00005 2.03035 R6 2.64504 0.00015 -0.00177 0.00143 -0.00034 2.64470 R7 2.02935 -0.00001 -0.00059 0.00051 -0.00008 2.02926 R8 2.62523 0.00019 -0.00167 0.00134 -0.00033 2.62490 R9 2.22628 -0.00001 -0.00347 -0.00034 -0.00381 2.22247 R10 3.24746 0.00010 0.00546 -0.00057 0.00488 3.25234 R11 2.79168 -0.00011 0.00089 -0.00076 0.00013 2.79181 R12 2.06446 -0.00001 -0.00072 0.00059 -0.00013 2.06433 R13 2.06348 0.00001 -0.00076 0.00069 -0.00007 2.06341 R14 2.06180 -0.00002 -0.00092 0.00076 -0.00016 2.06164 A1 2.19440 -0.00001 0.00191 -0.00142 0.00049 2.19488 A2 2.18830 0.00002 -0.00119 0.00097 -0.00023 2.18808 A3 1.90048 -0.00001 -0.00071 0.00046 -0.00026 1.90023 A4 2.29178 0.00004 -0.00366 0.00276 -0.00091 2.29087 A5 1.86063 -0.00006 -0.00080 0.00064 -0.00019 1.86044 A6 2.13077 0.00002 0.00452 -0.00341 0.00110 2.13187 A7 2.27545 0.00002 -0.00359 0.00287 -0.00072 2.27472 A8 1.87876 0.00003 0.00021 -0.00018 0.00001 1.87877 A9 2.12898 -0.00006 0.00340 -0.00269 0.00071 2.12969 A10 1.88597 0.00005 0.00087 -0.00055 0.00029 1.88627 A11 2.19888 0.00008 -0.00161 0.00138 -0.00025 2.19863 A12 2.19825 -0.00013 0.00087 -0.00088 -0.00004 2.19821 A13 1.89891 -0.00002 0.00054 -0.00036 0.00016 1.89907 A14 2.12543 0.00025 -0.00020 0.00036 0.00017 2.12559 A15 2.25883 -0.00023 -0.00032 0.00000 -0.00031 2.25852 A16 1.91958 -0.00006 -0.00034 -0.00005 -0.00038 1.91920 A17 1.91232 0.00010 -0.00003 0.00045 0.00042 1.91274 A18 1.89644 -0.00002 -0.00098 0.00064 -0.00034 1.89610 A19 1.91864 -0.00001 0.00027 -0.00013 0.00014 1.91877 A20 1.91046 -0.00001 0.00035 -0.00050 -0.00015 1.91030 A21 1.90619 -0.00001 0.00072 -0.00040 0.00032 1.90651 A22 3.00685 -0.00005 0.00198 -0.00160 0.00038 3.00723 A23 3.13935 0.00011 0.00485 -0.00328 0.00156 3.14091 D1 -3.13970 -0.00005 -0.00190 0.00064 -0.00127 -3.14097 D2 0.01528 0.00002 -0.00606 0.00438 -0.00168 0.01360 D3 0.00466 -0.00033 -0.00416 -0.00078 -0.00493 -0.00027 D4 -3.12355 -0.00026 -0.00833 0.00296 -0.00534 -3.12888 D5 3.13781 0.00016 0.00216 0.00016 0.00232 3.14014 D6 0.00196 -0.00009 -0.00154 0.00008 -0.00147 0.00049 D7 -0.00653 0.00044 0.00440 0.00156 0.00596 -0.00057 D8 3.14080 0.00019 0.00070 0.00148 0.00217 -3.14021 D9 -0.00165 -0.00002 -0.00181 0.00145 -0.00033 -0.00197 D10 3.13978 0.00017 -0.00088 0.00233 0.00148 3.14126 D11 3.13881 -0.00001 -0.00055 0.00036 -0.00020 3.13862 D12 -0.00294 0.00017 0.00037 0.00124 0.00161 -0.00133 D13 -0.00094 0.00009 0.00226 -0.00031 0.00195 0.00100 D14 3.12727 0.00002 0.00637 -0.00403 0.00235 3.12962 D15 3.13965 0.00009 0.00331 -0.00127 0.00206 -3.14148 D16 -0.01533 0.00003 0.00741 -0.00499 0.00247 -0.01286 D17 0.00591 -0.00038 -0.00295 -0.00175 -0.00470 0.00120 D18 3.14118 -0.00010 0.00115 -0.00166 -0.00053 3.14065 D19 -3.13584 -0.00021 -0.00213 -0.00096 -0.00308 -3.13891 D20 -0.00056 0.00006 0.00197 -0.00088 0.00110 0.00054 D21 1.95012 -0.00002 0.01173 0.00029 0.01201 1.96214 D22 -2.22219 0.00000 0.01183 0.00038 0.01221 -2.20998 D23 -0.14078 0.00004 0.01211 0.00054 0.01264 -0.12814 D24 -1.17575 0.00006 0.00685 0.00467 0.01153 -1.16422 D25 0.93512 0.00008 0.00696 0.00476 0.01173 0.94685 D26 3.01654 0.00012 0.00723 0.00492 0.01215 3.02869 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.018716 0.001800 NO RMS Displacement 0.005627 0.001200 NO Predicted change in Energy=-8.829706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853691 1.365047 0.054356 2 6 0 -1.608154 -0.734402 -0.068206 3 6 0 -0.238485 -0.757665 -0.060379 4 1 0 -0.815437 2.437377 0.115519 5 1 0 -2.329992 -1.528710 -0.117175 6 1 0 0.442779 -1.586770 -0.100318 7 1 0 1.303902 0.973292 0.046400 8 7 0 -1.985504 0.611268 0.005436 9 7 0 0.204534 0.556659 0.015204 10 6 0 -3.370846 1.124485 0.010893 11 1 0 -3.844275 0.930367 -0.954257 12 1 0 -3.937874 0.639384 0.808029 13 1 0 -3.343557 2.199902 0.192431 14 17 0 2.816308 1.792637 0.104395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234260 0.000000 3 C 2.213040 1.369889 0.000000 4 H 1.074754 3.274497 3.251478 0.000000 5 H 3.253108 1.074417 2.229828 4.251807 0.000000 6 H 3.227689 2.221236 1.073839 4.221782 2.773429 7 H 2.192884 3.377784 2.320899 2.576803 4.414969 8 N 1.360727 1.399515 2.220447 2.171601 2.170992 9 N 1.332240 2.227024 1.389038 2.141846 3.284830 10 C 2.528998 2.562967 3.655031 2.874847 2.852932 11 H 3.185882 2.925197 4.080465 3.548149 3.006796 12 H 3.256808 2.843004 4.048624 3.669054 2.853405 13 H 2.629730 3.419019 4.295648 2.540413 3.876302 14 Cl 3.695163 5.098194 3.982833 3.688548 6.129016 6 7 8 9 10 6 H 0.000000 7 H 2.704991 0.000000 8 N 3.277058 3.309521 0.000000 9 N 2.159720 1.176081 2.190741 0.000000 10 C 4.680492 4.677327 1.477360 3.620192 0.000000 11 H 5.044207 5.244700 2.116097 4.179996 1.092397 12 H 4.997096 5.307333 2.111088 4.218407 1.091911 13 H 5.362921 4.808822 2.098341 3.914154 1.090974 14 Cl 4.134724 1.721064 4.945991 2.890841 6.223829 11 12 13 14 11 H 0.000000 12 H 1.788598 0.000000 13 H 1.782507 1.779717 0.000000 14 Cl 6.799090 6.887966 6.173941 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 -0.490167 -0.707167 -0.003865 2 6 0 -1.693856 1.175130 -0.001090 3 6 0 -0.363599 1.502244 0.001604 4 1 0 -0.213772 -1.745769 -0.006827 5 1 0 -2.574743 1.790280 -0.001194 6 1 0 0.115830 2.463117 0.002660 7 1 0 1.526161 0.154884 0.001501 8 7 0 -1.761740 -0.222731 -0.005354 9 7 0 0.361364 0.317400 0.000759 10 6 0 -2.998327 -1.031024 0.004953 11 1 0 -3.522566 -0.898547 0.954139 12 1 0 -3.642486 -0.725295 -0.822004 13 1 0 -2.729486 -2.081166 -0.118133 14 17 0 3.183493 -0.309134 0.000730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7782757 0.8579753 0.7506317 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 331.5830923804 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000312 0.000044 0.000006 Ang= 0.04 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) = -722.687879328 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000048915 -0.000211348 -0.000118267 2 6 0.000377062 -0.000259096 -0.000037036 3 6 -0.000338685 -0.000280930 -0.000154896 4 1 -0.000041561 0.000028248 -0.000007630 5 1 -0.000080885 0.000066888 0.000034064 6 1 0.000099312 0.000057575 -0.000030277 7 1 0.000274821 -0.000210389 0.000055968 8 7 -0.000091338 0.000428466 0.000059631 9 7 -0.000227207 0.000450459 0.000195903 10 6 0.000139868 -0.000150996 0.000034311 11 1 -0.000023233 -0.000028193 -0.000006425 12 1 -0.000027072 0.000025650 0.000045823 13 1 -0.000016406 0.000046962 -0.000058312 14 17 0.000004242 0.000036705 -0.000012857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450459 RMS 0.000167995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239152 RMS 0.000085470 Search for a local minimum. Step number 16 out of a maximum of 73 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 8 10 9 11 12 13 14 15 16 DE= -8.91D-06 DEPred=-8.83D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.9289D-01 9.8580D-02 Trust test= 1.01D+00 RLast= 3.29D-02 DXMaxT set to 2.93D-01 ITU= 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00145 0.01101 0.01153 0.01473 0.01498 Eigenvalues --- 0.01649 0.01770 0.03374 0.05218 0.05997 Eigenvalues --- 0.06555 0.07474 0.07660 0.12006 0.15990 Eigenvalues --- 0.16003 0.16027 0.16096 0.16126 0.18438 Eigenvalues --- 0.22423 0.23889 0.25400 0.27522 0.35774 Eigenvalues --- 0.37122 0.37230 0.37250 0.37958 0.38015 Eigenvalues --- 0.38038 0.38573 0.38684 0.42403 0.50499 Eigenvalues --- 0.58088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-8.04541670D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.13425 -1.47302 0.37765 0.10147 RFO-DIIS coefs: 0.12815 Iteration 1 RMS(Cart)= 0.01418170 RMS(Int)= 0.00016171 Iteration 2 RMS(Cart)= 0.00016956 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 0.00003 -0.00008 0.00007 -0.00001 2.03098 R2 2.57140 -0.00011 0.00016 -0.00013 0.00003 2.57144 R3 2.51757 -0.00002 0.00018 -0.00025 -0.00008 2.51749 R4 2.58871 -0.00022 0.00019 -0.00036 -0.00018 2.58854 R5 2.03035 0.00000 0.00005 -0.00001 0.00003 2.03039 R6 2.64470 0.00022 -0.00077 0.00065 -0.00012 2.64458 R7 2.02926 0.00002 0.00006 0.00001 0.00007 2.02933 R8 2.62490 0.00021 -0.00061 0.00066 0.00004 2.62495 R9 2.22247 0.00020 -0.00355 0.00322 -0.00033 2.22214 R10 3.25234 0.00002 -0.00019 -0.00073 -0.00092 3.25142 R11 2.79181 -0.00011 0.00021 -0.00030 -0.00010 2.79171 R12 2.06433 0.00002 -0.00003 0.00002 -0.00001 2.06432 R13 2.06341 0.00004 0.00015 0.00004 0.00019 2.06360 R14 2.06164 0.00004 -0.00004 0.00010 0.00005 2.06169 A1 2.19488 -0.00005 -0.00075 -0.00022 -0.00097 2.19391 A2 2.18808 0.00004 0.00100 0.00002 0.00102 2.18910 A3 1.90023 0.00001 -0.00025 0.00019 -0.00006 1.90017 A4 2.29087 0.00010 -0.00110 0.00090 -0.00020 2.29067 A5 1.86044 0.00002 -0.00018 0.00002 -0.00016 1.86028 A6 2.13187 -0.00012 0.00127 -0.00092 0.00036 2.13223 A7 2.27472 0.00012 -0.00071 0.00085 0.00013 2.27486 A8 1.87877 -0.00002 0.00022 -0.00003 0.00019 1.87897 A9 2.12969 -0.00011 0.00048 -0.00081 -0.00033 2.12936 A10 1.88627 0.00000 0.00026 -0.00012 0.00014 1.88641 A11 2.19863 0.00011 -0.00041 0.00053 0.00013 2.19876 A12 2.19821 -0.00011 0.00017 -0.00041 -0.00024 2.19797 A13 1.89907 0.00000 -0.00006 -0.00006 -0.00012 1.89895 A14 2.12559 0.00024 0.00419 0.00156 0.00575 2.13135 A15 2.25852 -0.00024 -0.00413 -0.00150 -0.00563 2.25289 A16 1.91920 -0.00001 -0.00069 -0.00001 -0.00070 1.91850 A17 1.91274 0.00004 0.00091 0.00006 0.00098 1.91372 A18 1.89610 0.00002 -0.00064 0.00046 -0.00018 1.89592 A19 1.91877 -0.00001 0.00027 -0.00020 0.00008 1.91885 A20 1.91030 -0.00003 -0.00036 -0.00026 -0.00062 1.90968 A21 1.90651 -0.00001 0.00051 -0.00005 0.00046 1.90697 A22 3.00723 -0.00010 0.01346 -0.00301 0.01045 3.01768 A23 3.14091 0.00004 0.00230 -0.00257 -0.00027 3.14065 D1 -3.14097 0.00000 -0.00038 -0.00010 -0.00048 -3.14145 D2 0.01360 0.00001 -0.00313 -0.00009 -0.00323 0.01038 D3 -0.00027 -0.00005 -0.00157 0.00030 -0.00128 -0.00155 D4 -3.12888 -0.00004 -0.00432 0.00030 -0.00403 -3.13291 D5 3.14014 0.00004 0.00140 -0.00047 0.00094 3.14107 D6 0.00049 -0.00001 -0.00135 0.00047 -0.00088 -0.00038 D7 -0.00057 0.00009 0.00261 -0.00087 0.00174 0.00117 D8 -3.14021 0.00004 -0.00015 0.00008 -0.00007 -3.14029 D9 -0.00197 0.00000 -0.00050 0.00105 0.00054 -0.00144 D10 3.14126 0.00005 0.00066 -0.00006 0.00060 -3.14133 D11 3.13862 0.00001 0.00046 0.00020 0.00066 3.13928 D12 -0.00133 0.00006 0.00163 -0.00090 0.00072 -0.00061 D13 0.00100 -0.00001 -0.00008 0.00039 0.00031 0.00132 D14 3.12962 -0.00002 0.00267 0.00039 0.00306 3.13268 D15 -3.14148 0.00000 0.00079 -0.00036 0.00043 -3.14105 D16 -0.01286 0.00000 0.00354 -0.00036 0.00318 -0.00968 D17 0.00120 -0.00009 -0.00264 0.00111 -0.00153 -0.00033 D18 3.14065 -0.00004 0.00038 0.00008 0.00046 3.14111 D19 -3.13891 -0.00005 -0.00159 0.00012 -0.00148 -3.14039 D20 0.00054 0.00001 0.00144 -0.00092 0.00052 0.00105 D21 1.96214 0.00003 0.02865 0.00343 0.03208 1.99422 D22 -2.20998 0.00003 0.02913 0.00322 0.03235 -2.17763 D23 -0.12814 0.00005 0.02989 0.00348 0.03337 -0.09477 D24 -1.16422 0.00004 0.02542 0.00344 0.02885 -1.13536 D25 0.94685 0.00004 0.02590 0.00323 0.02912 0.97597 D26 3.02869 0.00006 0.02666 0.00348 0.03014 3.05884 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.051035 0.001800 NO RMS Displacement 0.014180 0.001200 NO Predicted change in Energy=-3.415559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856506 1.368508 0.056365 2 6 0 -1.606581 -0.732104 -0.074351 3 6 0 -0.236971 -0.752479 -0.064696 4 1 0 -0.821644 2.440751 0.120892 5 1 0 -2.326507 -1.527915 -0.127276 6 1 0 0.446254 -1.579890 -0.107184 7 1 0 1.304092 0.974796 0.050904 8 7 0 -1.986670 0.612486 0.003576 9 7 0 0.203394 0.562387 0.017155 10 6 0 -3.373169 1.122370 0.012580 11 1 0 -3.856507 0.903361 -0.942268 12 1 0 -3.930540 0.656181 0.827746 13 1 0 -3.346393 2.202157 0.166290 14 17 0 2.827455 1.772263 0.112598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234338 0.000000 3 C 2.212931 1.369796 0.000000 4 H 1.074749 3.274333 3.251615 0.000000 5 H 3.253290 1.074436 2.229660 4.251649 0.000000 6 H 3.227535 2.221250 1.073877 4.221983 2.773321 7 H 2.196184 3.376568 2.317696 2.583152 4.413226 8 N 1.360745 1.399450 2.220188 2.171084 2.171158 9 N 1.332199 2.227125 1.389061 2.142362 3.284908 10 C 2.529050 2.562706 3.654691 2.874046 2.852905 11 H 3.195878 2.913793 4.075902 3.564305 2.986003 12 H 3.248403 2.853402 4.052558 3.653706 2.873197 13 H 2.628040 3.419757 4.295548 2.536405 3.878116 14 Cl 3.706446 5.095829 3.974475 3.709833 6.124707 6 7 8 9 10 6 H 0.000000 7 H 2.699500 0.000000 8 N 3.276873 3.310985 0.000000 9 N 2.159582 1.175907 2.190679 0.000000 10 C 4.680229 4.679745 1.477309 3.620138 0.000000 11 H 5.037624 5.255785 2.115542 4.185636 1.092390 12 H 5.003043 5.301544 2.111823 4.213699 1.092011 13 H 5.363100 4.811106 2.098184 3.913064 1.091001 14 Cl 4.117688 1.720579 4.953056 2.891125 6.235390 11 12 13 14 11 H 0.000000 12 H 1.788722 0.000000 13 H 1.782130 1.780110 0.000000 14 Cl 6.822248 6.886768 6.189030 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 -0.497119 -0.713148 -0.002046 2 6 0 -1.687917 1.177425 -0.000825 3 6 0 -0.355504 1.495245 0.001408 4 1 0 -0.228960 -1.753903 -0.003795 5 1 0 -2.564391 1.798880 -0.001119 6 1 0 0.130750 2.452724 0.002235 7 1 0 1.525870 0.141677 0.001114 8 7 0 -1.765311 -0.219879 -0.004073 9 7 0 0.361431 0.305499 0.000337 10 6 0 -3.007553 -1.019392 0.003363 11 1 0 -3.547752 -0.859125 0.939213 12 1 0 -3.634783 -0.731159 -0.842801 13 1 0 -2.743690 -2.074136 -0.087052 14 17 0 3.186981 -0.306769 0.000409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8200411 0.8557402 0.7496164 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 331.5298400291 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000782 0.000092 0.000872 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) = -722.687887372 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000038087 -0.000176474 0.000126881 2 6 0.000385712 -0.000277259 -0.000012585 3 6 -0.000262519 -0.000312383 -0.000014435 4 1 -0.000011378 0.000017529 0.000005269 5 1 -0.000091596 0.000100322 0.000025764 6 1 0.000096820 0.000079390 -0.000010478 7 1 0.000342451 -0.000127438 0.000058338 8 7 -0.000194264 0.000425638 -0.000072291 9 7 -0.000315106 0.000284800 -0.000089743 10 6 0.000106899 -0.000108842 -0.000007356 11 1 -0.000012889 -0.000019559 0.000017570 12 1 -0.000009530 0.000027139 0.000024963 13 1 -0.000023468 0.000022494 -0.000039096 14 17 0.000026954 0.000064645 -0.000012800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425638 RMS 0.000158818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325180 RMS 0.000081329 Search for a local minimum. Step number 17 out of a maximum of 73 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 10 9 11 12 13 14 15 16 17 DE= -8.04D-06 DEPred=-3.42D-06 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 4.9289D-01 2.3273D-01 Trust test= 2.35D+00 RLast= 7.76D-02 DXMaxT set to 2.93D-01 ITU= 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00062 0.01155 0.01299 0.01471 0.01498 Eigenvalues --- 0.01650 0.01766 0.03638 0.05277 0.05851 Eigenvalues --- 0.06951 0.07478 0.07667 0.12712 0.15994 Eigenvalues --- 0.16016 0.16041 0.16066 0.16177 0.17641 Eigenvalues --- 0.22953 0.24593 0.27250 0.28302 0.35716 Eigenvalues --- 0.37049 0.37230 0.37259 0.37951 0.38016 Eigenvalues --- 0.38050 0.38579 0.38985 0.42230 0.50296 Eigenvalues --- 0.58955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-9.81541457D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.13504 -2.00000 0.56745 0.19378 0.10038 RFO-DIIS coefs: 0.00334 0.00000 Iteration 1 RMS(Cart)= 0.02137586 RMS(Int)= 0.00039465 Iteration 2 RMS(Cart)= 0.00041294 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 0.00002 0.00005 -0.00005 0.00001 2.03099 R2 2.57144 -0.00007 -0.00021 0.00019 -0.00003 2.57141 R3 2.51749 0.00001 -0.00015 -0.00010 -0.00025 2.51724 R4 2.58854 -0.00015 -0.00048 0.00006 -0.00042 2.58811 R5 2.03039 -0.00001 0.00004 -0.00005 -0.00002 2.03037 R6 2.64458 0.00026 0.00038 0.00018 0.00055 2.64513 R7 2.02933 0.00000 0.00008 -0.00004 0.00004 2.02937 R8 2.62495 0.00018 0.00047 0.00004 0.00051 2.62545 R9 2.22214 0.00033 0.00000 0.00102 0.00102 2.22316 R10 3.25142 0.00005 0.00104 -0.00181 -0.00078 3.25065 R11 2.79171 -0.00008 -0.00029 -0.00008 -0.00037 2.79134 R12 2.06432 -0.00001 0.00004 -0.00015 -0.00011 2.06420 R13 2.06360 0.00001 0.00019 0.00008 0.00027 2.06387 R14 2.06169 0.00002 0.00012 -0.00005 0.00006 2.06176 A1 2.19391 -0.00003 -0.00065 -0.00069 -0.00134 2.19258 A2 2.18910 0.00000 0.00061 0.00049 0.00110 2.19020 A3 1.90017 0.00003 0.00003 0.00020 0.00024 1.90041 A4 2.29067 0.00011 0.00044 0.00034 0.00077 2.29144 A5 1.86028 0.00005 -0.00008 0.00014 0.00006 1.86034 A6 2.13223 -0.00016 -0.00036 -0.00047 -0.00083 2.13140 A7 2.27486 0.00015 0.00066 0.00060 0.00126 2.27612 A8 1.87897 -0.00005 0.00008 -0.00004 0.00004 1.87900 A9 2.12936 -0.00010 -0.00074 -0.00056 -0.00130 2.12806 A10 1.88641 -0.00005 0.00006 -0.00027 -0.00021 1.88619 A11 2.19876 0.00012 0.00049 0.00029 0.00077 2.19953 A12 2.19797 -0.00006 -0.00052 0.00001 -0.00052 2.19745 A13 1.89895 0.00002 -0.00010 -0.00002 -0.00012 1.89883 A14 2.13135 0.00012 0.00416 0.00394 0.00810 2.13945 A15 2.25289 -0.00014 -0.00406 -0.00392 -0.00798 2.24491 A16 1.91850 0.00000 -0.00048 -0.00066 -0.00114 1.91736 A17 1.91372 0.00002 0.00075 0.00089 0.00163 1.91535 A18 1.89592 0.00003 0.00010 -0.00010 0.00000 1.89591 A19 1.91885 -0.00001 -0.00003 0.00004 0.00001 1.91886 A20 1.90968 -0.00002 -0.00062 -0.00043 -0.00105 1.90863 A21 1.90697 -0.00002 0.00029 0.00026 0.00055 1.90752 A22 3.01768 -0.00014 0.00383 0.00679 0.01062 3.02830 A23 3.14065 0.00005 0.00076 -0.00042 0.00035 3.14099 D1 -3.14145 0.00001 0.00012 -0.00024 -0.00012 -3.14157 D2 0.01038 0.00000 -0.00220 -0.00301 -0.00522 0.00516 D3 -0.00155 0.00004 0.00070 -0.00034 0.00035 -0.00119 D4 -3.13291 0.00002 -0.00163 -0.00311 -0.00474 -3.13765 D5 3.14107 0.00000 0.00000 0.00043 0.00043 3.14150 D6 -0.00038 0.00001 0.00012 -0.00022 -0.00010 -0.00048 D7 0.00117 -0.00003 -0.00058 0.00053 -0.00004 0.00113 D8 -3.14029 -0.00001 -0.00045 -0.00012 -0.00057 -3.14086 D9 -0.00144 0.00000 0.00101 0.00012 0.00112 -0.00031 D10 -3.14133 0.00000 0.00031 0.00002 0.00033 -3.14100 D11 3.13928 0.00002 0.00089 0.00039 0.00129 3.14057 D12 -0.00061 0.00002 0.00019 0.00030 0.00049 -0.00011 D13 0.00132 -0.00003 -0.00054 0.00002 -0.00052 0.00079 D14 3.13268 -0.00002 0.00179 0.00278 0.00457 3.13726 D15 -3.14105 -0.00002 -0.00064 0.00026 -0.00038 -3.14143 D16 -0.00968 -0.00001 0.00169 0.00303 0.00472 -0.00496 D17 -0.00033 0.00000 0.00023 -0.00052 -0.00029 -0.00062 D18 3.14111 -0.00002 0.00009 0.00019 0.00028 3.14139 D19 -3.14039 0.00001 -0.00040 -0.00061 -0.00100 -3.14140 D20 0.00105 -0.00001 -0.00054 0.00010 -0.00044 0.00061 D21 1.99422 0.00004 0.02521 0.02663 0.05185 2.04607 D22 -2.17763 0.00004 0.02535 0.02683 0.05218 -2.12545 D23 -0.09477 0.00005 0.02619 0.02761 0.05381 -0.04096 D24 -1.13536 0.00002 0.02248 0.02338 0.04586 -1.08950 D25 0.97597 0.00002 0.02261 0.02358 0.04619 1.02217 D26 3.05884 0.00003 0.02346 0.02437 0.04782 3.10666 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.079585 0.001800 NO RMS Displacement 0.021374 0.001200 NO Predicted change in Energy=-4.154586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859887 1.372538 0.060878 2 6 0 -1.604589 -0.729119 -0.083932 3 6 0 -0.235184 -0.746287 -0.071356 4 1 0 -0.829001 2.444520 0.131536 5 1 0 -2.323102 -1.525763 -0.143004 6 1 0 0.451179 -1.570903 -0.117943 7 1 0 1.305423 0.975542 0.057421 8 7 0 -1.988223 0.614364 0.000688 9 7 0 0.201981 0.569339 0.019494 10 6 0 -3.376149 1.119653 0.014867 11 1 0 -3.874501 0.861699 -0.922303 12 1 0 -3.918502 0.684705 0.857171 13 1 0 -3.350825 2.204904 0.124176 14 17 0 2.841086 1.747681 0.124637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234393 0.000000 3 C 2.212952 1.369571 0.000000 4 H 1.074752 3.274133 3.251927 0.000000 5 H 3.253108 1.074426 2.229825 4.250983 0.000000 6 H 3.227184 2.221697 1.073898 4.221933 2.774761 7 H 2.201405 3.375503 2.314032 2.592133 4.411676 8 N 1.360732 1.399744 2.220294 2.170342 2.170930 9 N 1.332068 2.227193 1.389330 2.142843 3.285103 10 C 2.529355 2.562449 3.654426 2.873473 2.851677 11 H 3.211775 2.895871 4.068705 3.590400 2.951969 12 H 3.234551 2.870325 4.059154 3.628844 2.903760 13 H 2.627091 3.420693 4.295926 2.533193 3.878850 14 Cl 3.720484 5.093336 3.965063 3.735662 6.120123 6 7 8 9 10 6 H 0.000000 7 H 2.691629 0.000000 8 N 3.277216 3.313875 0.000000 9 N 2.159080 1.176445 2.190747 0.000000 10 C 4.680296 4.683982 1.477111 3.620204 0.000000 11 H 5.027530 5.272991 2.114505 4.194063 1.092330 12 H 5.013255 5.292785 2.112934 4.206351 1.092155 13 H 5.363821 4.816267 2.098035 3.912602 1.091036 14 Cl 4.096767 1.720169 4.962056 2.892131 6.249838 11 12 13 14 11 H 0.000000 12 H 1.788796 0.000000 13 H 1.781447 1.780602 0.000000 14 Cl 6.854208 6.881755 6.208769 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 -0.505577 -0.720238 -0.000709 2 6 0 -1.680794 1.180124 -0.000423 3 6 0 -0.346037 1.486955 0.000783 4 1 0 -0.247194 -1.763469 -0.001447 5 1 0 -2.552618 1.808068 -0.000878 6 1 0 0.149270 2.439807 0.001310 7 1 0 1.526239 0.127056 0.000533 8 7 0 -1.769748 -0.216790 -0.002006 9 7 0 0.361297 0.291164 0.000089 10 6 0 -3.018823 -1.005241 0.001505 11 1 0 -3.583089 -0.802348 0.914534 12 1 0 -3.620157 -0.747615 -0.873040 13 1 0 -2.762131 -2.064951 -0.037000 14 17 0 3.191542 -0.303927 0.000146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8706007 0.8528843 0.7482505 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 331.4430072206 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001253 0.000140 0.001041 Ang= 0.19 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -722.687894239 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000016655 0.000050435 0.000149024 2 6 0.000148997 -0.000158401 0.000010616 3 6 -0.000119954 -0.000110719 0.000037126 4 1 0.000031453 0.000008085 0.000001567 5 1 -0.000044754 0.000050252 0.000000046 6 1 0.000025636 0.000032319 0.000001751 7 1 0.000233346 0.000103185 0.000041757 8 7 -0.000062964 0.000105707 -0.000096577 9 7 -0.000199564 -0.000100254 -0.000141169 10 6 0.000021834 -0.000002322 -0.000007468 11 1 0.000006857 -0.000011566 0.000024585 12 1 0.000011131 0.000009379 0.000001284 13 1 -0.000012128 0.000002468 -0.000013956 14 17 -0.000023235 0.000021433 -0.000008586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233346 RMS 0.000080448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241259 RMS 0.000047485 Search for a local minimum. Step number 18 out of a maximum of 73 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 10 9 11 12 13 14 15 16 17 18 DE= -6.87D-06 DEPred=-4.15D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.9289D-01 3.6971D-01 Trust test= 1.65D+00 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00053 0.01149 0.01411 0.01478 0.01498 Eigenvalues --- 0.01650 0.01762 0.03750 0.05230 0.05693 Eigenvalues --- 0.07061 0.07501 0.07698 0.12006 0.16000 Eigenvalues --- 0.16022 0.16053 0.16075 0.16220 0.17442 Eigenvalues --- 0.23235 0.24612 0.26064 0.27835 0.35341 Eigenvalues --- 0.37037 0.37229 0.37264 0.37896 0.38017 Eigenvalues --- 0.38050 0.38556 0.38814 0.40670 0.49253 Eigenvalues --- 0.59544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.29283681D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.82193 -1.80835 1.20147 -0.21504 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00516130 RMS(Int)= 0.00002591 Iteration 2 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 0.00001 -0.00001 0.00004 0.00003 2.03102 R2 2.57141 -0.00001 -0.00003 0.00001 -0.00002 2.57139 R3 2.51724 0.00000 -0.00010 -0.00005 -0.00015 2.51710 R4 2.58811 -0.00005 -0.00007 -0.00017 -0.00024 2.58788 R5 2.03037 -0.00001 -0.00006 0.00005 -0.00001 2.03036 R6 2.64513 0.00012 0.00050 -0.00004 0.00046 2.64560 R7 2.02937 -0.00001 -0.00006 0.00003 -0.00003 2.02934 R8 2.62545 0.00008 0.00030 0.00008 0.00038 2.62583 R9 2.22316 0.00024 0.00034 0.00045 0.00079 2.22395 R10 3.25065 -0.00001 0.00132 -0.00090 0.00041 3.25106 R11 2.79134 -0.00003 -0.00018 0.00000 -0.00018 2.79115 R12 2.06420 -0.00002 -0.00011 0.00000 -0.00011 2.06410 R13 2.06387 -0.00001 0.00002 0.00001 0.00003 2.06390 R14 2.06176 0.00000 -0.00003 0.00005 0.00001 2.06177 A1 2.19258 0.00004 -0.00004 0.00030 0.00026 2.19284 A2 2.19020 -0.00002 -0.00016 0.00003 -0.00012 2.19008 A3 1.90041 -0.00002 0.00020 -0.00033 -0.00014 1.90027 A4 2.29144 0.00007 0.00063 0.00010 0.00074 2.29218 A5 1.86034 0.00000 0.00017 -0.00026 -0.00010 1.86025 A6 2.13140 -0.00007 -0.00080 0.00016 -0.00064 2.13076 A7 2.27612 0.00005 0.00075 -0.00023 0.00052 2.27664 A8 1.87900 -0.00002 -0.00016 0.00012 -0.00004 1.87896 A9 2.12806 -0.00003 -0.00059 0.00012 -0.00048 2.12758 A10 1.88619 0.00000 -0.00025 0.00037 0.00012 1.88631 A11 2.19953 0.00001 0.00045 -0.00034 0.00012 2.19965 A12 2.19745 -0.00001 -0.00020 -0.00003 -0.00023 2.19722 A13 1.89883 0.00004 0.00006 0.00011 0.00016 1.89899 A14 2.13945 -0.00012 0.00102 -0.00111 -0.00009 2.13936 A15 2.24491 0.00008 -0.00108 0.00100 -0.00007 2.24483 A16 1.91736 -0.00001 -0.00033 -0.00007 -0.00040 1.91696 A17 1.91535 -0.00001 0.00047 -0.00019 0.00028 1.91563 A18 1.89591 0.00002 0.00010 0.00010 0.00020 1.89611 A19 1.91886 0.00000 -0.00004 0.00000 -0.00004 1.91882 A20 1.90863 0.00000 -0.00028 0.00008 -0.00020 1.90843 A21 1.90752 0.00000 0.00007 0.00009 0.00016 1.90768 A22 3.02830 -0.00010 -0.00150 -0.00091 -0.00241 3.02589 A23 3.14099 0.00003 0.00088 -0.00029 0.00060 3.14159 D1 -3.14157 0.00001 0.00010 -0.00003 0.00007 -3.14149 D2 0.00516 -0.00001 -0.00147 -0.00037 -0.00184 0.00332 D3 -0.00119 0.00004 0.00049 0.00028 0.00077 -0.00042 D4 -3.13765 0.00002 -0.00107 -0.00007 -0.00114 -3.13879 D5 3.14150 -0.00001 -0.00007 0.00001 -0.00006 3.14144 D6 -0.00048 0.00002 0.00047 0.00009 0.00057 0.00009 D7 0.00113 -0.00004 -0.00047 -0.00029 -0.00076 0.00037 D8 -3.14086 -0.00001 0.00007 -0.00021 -0.00013 -3.14099 D9 -0.00031 0.00000 0.00033 -0.00013 0.00019 -0.00012 D10 -3.14100 -0.00001 0.00000 -0.00028 -0.00028 -3.14127 D11 3.14057 0.00001 0.00036 0.00012 0.00049 3.14106 D12 -0.00011 -0.00001 0.00004 -0.00002 0.00002 -0.00009 D13 0.00079 -0.00002 -0.00032 -0.00016 -0.00048 0.00031 D14 3.13726 0.00000 0.00124 0.00019 0.00143 3.13869 D15 -3.14143 -0.00001 -0.00029 0.00007 -0.00021 3.14154 D16 -0.00496 0.00000 0.00127 0.00042 0.00169 -0.00327 D17 -0.00062 0.00003 0.00026 0.00019 0.00045 -0.00016 D18 3.14139 0.00000 -0.00034 0.00011 -0.00022 3.14117 D19 -3.14140 0.00002 -0.00003 0.00006 0.00003 -3.14136 D20 0.00061 -0.00001 -0.00063 -0.00002 -0.00065 -0.00003 D21 2.04607 0.00003 0.01355 0.00036 0.01391 2.05998 D22 -2.12545 0.00002 0.01360 0.00019 0.01379 -2.11167 D23 -0.04096 0.00002 0.01402 0.00025 0.01427 -0.02669 D24 -1.08950 0.00001 0.01172 -0.00005 0.01167 -1.07783 D25 1.02217 0.00000 0.01176 -0.00022 0.01155 1.03371 D26 3.10666 0.00000 0.01219 -0.00016 0.01203 3.11868 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020466 0.001800 NO RMS Displacement 0.005161 0.001200 NO Predicted change in Energy=-3.349590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859593 1.372189 0.062187 2 6 0 -1.604804 -0.729325 -0.086444 3 6 0 -0.235536 -0.746875 -0.073087 4 1 0 -0.828204 2.444066 0.134487 5 1 0 -2.324076 -1.525149 -0.147190 6 1 0 0.451057 -1.571218 -0.120721 7 1 0 1.305863 0.974673 0.059115 8 7 0 -1.988066 0.614422 -0.000273 9 7 0 0.201933 0.568722 0.019782 10 6 0 -3.375865 1.119735 0.015443 11 1 0 -3.878265 0.852170 -0.916793 12 1 0 -3.914453 0.693300 0.864510 13 1 0 -3.350333 2.206076 0.113345 14 17 0 2.840050 1.750085 0.127970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234679 0.000000 3 C 2.213183 1.369445 0.000000 4 H 1.074770 3.274496 3.252144 0.000000 5 H 3.253170 1.074420 2.230067 4.251075 0.000000 6 H 3.227214 2.221828 1.073881 4.221865 2.775641 7 H 2.201642 3.375911 2.314545 2.592111 4.412270 8 N 1.360722 1.399989 2.220313 2.170492 2.170772 9 N 1.331989 2.227219 1.389531 2.142721 3.285254 10 C 2.529337 2.562432 3.654276 2.873778 2.850985 11 H 3.215775 2.891234 4.066726 3.597526 2.942693 12 H 3.230601 2.874483 4.060495 3.622575 2.911074 13 H 2.627122 3.421018 4.296119 2.533420 3.878546 14 Cl 3.719474 5.094131 3.966669 3.733328 6.121361 6 7 8 9 10 6 H 0.000000 7 H 2.691579 0.000000 8 N 3.277324 3.314103 0.000000 9 N 2.158969 1.176863 2.190567 0.000000 10 C 4.680288 4.684179 1.477015 3.619982 0.000000 11 H 5.024896 5.276608 2.114093 4.195895 1.092274 12 H 5.015615 5.289569 2.113064 4.204012 1.092171 13 H 5.364075 4.816581 2.098105 3.912579 1.091043 14 Cl 4.098804 1.720387 4.961540 2.892574 6.248808 11 12 13 14 11 H 0.000000 12 H 1.788740 0.000000 13 H 1.781280 1.780722 0.000000 14 Cl 6.858100 6.876234 6.207171 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 -0.504747 -0.719673 -0.000672 2 6 0 -1.681712 1.179944 -0.000314 3 6 0 -0.347344 1.487905 0.000490 4 1 0 -0.245203 -1.762634 -0.001247 5 1 0 -2.554538 1.806485 -0.000611 6 1 0 0.147624 2.440915 0.000921 7 1 0 1.526581 0.129406 0.000177 8 7 0 -1.769336 -0.217300 -0.001300 9 7 0 0.361078 0.292524 0.000119 10 6 0 -3.017754 -1.006618 0.001085 11 1 0 -3.588618 -0.794453 0.907816 12 1 0 -3.613017 -0.758656 -0.880399 13 1 0 -2.760226 -2.066532 -0.024140 14 17 0 3.191444 -0.304144 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8652477 0.8530236 0.7482703 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 331.4355501014 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 0.000036 -0.000123 Ang= 0.04 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) = -722.687895619 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000031418 -0.000013984 0.000039248 2 6 0.000013539 0.000041488 0.000002376 3 6 -0.000003882 0.000040314 0.000011233 4 1 0.000015757 -0.000003492 -0.000000812 5 1 -0.000003694 0.000008739 -0.000003057 6 1 -0.000003082 -0.000004674 0.000001553 7 1 0.000115710 0.000163903 0.000014701 8 7 -0.000037672 0.000022495 -0.000031179 9 7 0.000032898 -0.000231328 -0.000038106 10 6 -0.000014312 0.000002526 0.000008310 11 1 -0.000008548 -0.000004219 0.000003715 12 1 -0.000006357 0.000009411 0.000006567 13 1 0.000004237 -0.000005021 -0.000011017 14 17 -0.000073179 -0.000026157 -0.000003530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231328 RMS 0.000051865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157033 RMS 0.000034572 Search for a local minimum. Step number 19 out of a maximum of 73 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 10 9 11 12 13 14 15 16 17 18 19 DE= -1.38D-06 DEPred=-3.35D-07 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 6.2178D-01 9.5953D-02 Trust test= 4.12D+00 RLast= 3.20D-02 DXMaxT set to 3.70D-01 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00042 0.01138 0.01179 0.01478 0.01498 Eigenvalues --- 0.01651 0.01764 0.03683 0.04049 0.05288 Eigenvalues --- 0.06391 0.07489 0.07658 0.11459 0.15634 Eigenvalues --- 0.15998 0.16048 0.16084 0.16135 0.17097 Eigenvalues --- 0.22553 0.24348 0.25295 0.27540 0.35825 Eigenvalues --- 0.37138 0.37225 0.37272 0.37976 0.38020 Eigenvalues --- 0.38045 0.38571 0.38799 0.43520 0.49755 Eigenvalues --- 0.59042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.35047898D-06. 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. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.23789 -1.31360 0.16043 -0.08473 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00610599 RMS(Int)= 0.00003467 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00000 0.00004 -0.00004 0.00000 2.03102 R2 2.57139 -0.00002 -0.00002 -0.00003 -0.00004 2.57135 R3 2.51710 0.00004 -0.00017 0.00023 0.00006 2.51715 R4 2.58788 0.00004 -0.00028 0.00030 0.00002 2.58790 R5 2.03036 0.00000 -0.00001 -0.00002 -0.00003 2.03033 R6 2.64560 -0.00001 0.00052 -0.00028 0.00024 2.64584 R7 2.02934 0.00000 -0.00004 0.00002 -0.00002 2.02932 R8 2.62583 -0.00004 0.00044 -0.00033 0.00011 2.62594 R9 2.22395 0.00009 0.00087 -0.00008 0.00079 2.22474 R10 3.25106 -0.00008 0.00049 -0.00068 -0.00019 3.25087 R11 2.79115 0.00002 -0.00020 0.00019 -0.00001 2.79114 R12 2.06410 0.00000 -0.00012 0.00004 -0.00008 2.06402 R13 2.06390 0.00000 0.00003 0.00002 0.00005 2.06396 R14 2.06177 -0.00001 0.00002 -0.00005 -0.00003 2.06174 A1 2.19284 -0.00001 0.00034 -0.00023 0.00011 2.19295 A2 2.19008 -0.00004 -0.00015 -0.00021 -0.00036 2.18972 A3 1.90027 0.00005 -0.00019 0.00044 0.00025 1.90052 A4 2.29218 -0.00001 0.00084 -0.00041 0.00043 2.29261 A5 1.86025 0.00004 -0.00014 0.00030 0.00017 1.86041 A6 2.13076 -0.00003 -0.00070 0.00010 -0.00060 2.13016 A7 2.27664 0.00000 0.00056 -0.00024 0.00032 2.27696 A8 1.87896 -0.00001 -0.00004 -0.00003 -0.00007 1.87889 A9 2.12758 0.00001 -0.00052 0.00027 -0.00025 2.12733 A10 1.88631 -0.00005 0.00017 -0.00043 -0.00026 1.88605 A11 2.19965 0.00002 0.00010 0.00015 0.00025 2.19990 A12 2.19722 0.00003 -0.00026 0.00028 0.00002 2.19724 A13 1.89899 -0.00002 0.00020 -0.00028 -0.00009 1.89891 A14 2.13936 -0.00013 -0.00023 -0.00080 -0.00103 2.13833 A15 2.24483 0.00016 0.00004 0.00108 0.00112 2.24595 A16 1.91696 0.00001 -0.00047 0.00018 -0.00029 1.91667 A17 1.91563 0.00001 0.00031 0.00018 0.00048 1.91612 A18 1.89611 -0.00001 0.00024 -0.00026 -0.00003 1.89608 A19 1.91882 -0.00001 -0.00004 -0.00001 -0.00005 1.91878 A20 1.90843 0.00000 -0.00022 -0.00004 -0.00027 1.90816 A21 1.90768 0.00000 0.00019 -0.00005 0.00015 1.90783 A22 3.02589 -0.00003 -0.00290 -0.00011 -0.00301 3.02288 A23 3.14159 0.00000 0.00069 -0.00018 0.00051 3.14210 D1 -3.14149 0.00000 0.00006 -0.00001 0.00004 -3.14145 D2 0.00332 0.00000 -0.00215 0.00001 -0.00215 0.00118 D3 -0.00042 0.00001 0.00082 -0.00021 0.00061 0.00018 D4 -3.13879 0.00000 -0.00139 -0.00019 -0.00158 -3.14037 D5 3.14144 0.00000 -0.00003 0.00001 -0.00002 3.14142 D6 0.00009 0.00000 0.00064 -0.00024 0.00039 0.00048 D7 0.00037 -0.00001 -0.00079 0.00021 -0.00058 -0.00021 D8 -3.14099 0.00000 -0.00013 -0.00004 -0.00017 -3.14116 D9 -0.00012 0.00000 0.00020 -0.00013 0.00006 -0.00006 D10 -3.14127 0.00000 -0.00032 0.00002 -0.00029 -3.14157 D11 3.14106 0.00000 0.00056 -0.00016 0.00040 3.14146 D12 -0.00009 0.00000 0.00005 0.00000 0.00005 -0.00005 D13 0.00031 0.00000 -0.00052 0.00013 -0.00039 -0.00008 D14 3.13869 0.00000 0.00168 0.00011 0.00179 3.14048 D15 3.14154 0.00000 -0.00020 0.00011 -0.00009 3.14145 D16 -0.00327 0.00000 0.00201 0.00009 0.00209 -0.00118 D17 -0.00016 0.00001 0.00045 -0.00013 0.00032 0.00016 D18 3.14117 0.00000 -0.00026 0.00015 -0.00012 3.14105 D19 -3.14136 0.00000 -0.00001 0.00001 0.00000 -3.14136 D20 -0.00003 0.00000 -0.00072 0.00029 -0.00044 -0.00047 D21 2.05998 0.00001 0.01601 -0.00009 0.01592 2.07589 D22 -2.11167 0.00001 0.01586 0.00012 0.01598 -2.09568 D23 -0.02669 0.00001 0.01642 0.00001 0.01643 -0.01026 D24 -1.07783 0.00000 0.01342 -0.00007 0.01335 -1.06449 D25 1.03371 0.00001 0.01326 0.00015 0.01341 1.04712 D26 3.11868 0.00001 0.01382 0.00004 0.01386 3.13255 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023463 0.001800 NO RMS Displacement 0.006106 0.001200 NO Predicted change in Energy=-6.737572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858952 1.371139 0.063471 2 6 0 -1.605104 -0.729600 -0.089428 3 6 0 -0.235845 -0.747993 -0.075135 4 1 0 -0.826750 2.442864 0.137613 5 1 0 -2.325141 -1.524557 -0.152163 6 1 0 0.450546 -1.572427 -0.123869 7 1 0 1.306328 0.973943 0.061097 8 7 0 -1.987883 0.614302 -0.001453 9 7 0 0.202275 0.567274 0.020138 10 6 0 -3.375485 1.120070 0.016190 11 1 0 -3.882834 0.841794 -0.910161 12 1 0 -3.909828 0.703845 0.873005 13 1 0 -3.349193 2.207484 0.100929 14 17 0 2.837573 1.754734 0.132096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234552 0.000000 3 C 2.213186 1.369458 0.000000 4 H 1.074769 3.274433 3.252076 0.000000 5 H 3.252886 1.074405 2.230279 4.250833 0.000000 6 H 3.227144 2.221990 1.073871 4.221661 2.776244 7 H 2.201410 3.376559 2.315581 2.591063 4.413111 8 N 1.360699 1.400118 2.220566 2.170532 2.170524 9 N 1.332020 2.227219 1.389587 2.142553 3.285312 10 C 2.529469 2.562554 3.654496 2.874122 2.850548 11 H 3.220563 2.886335 4.065122 3.605676 2.932675 12 H 3.226216 2.879721 4.062630 3.615295 2.920271 13 H 2.627200 3.421190 4.296369 2.533667 3.878256 14 Cl 3.717008 5.094935 3.968940 3.728380 6.122759 6 7 8 9 10 6 H 0.000000 7 H 2.692689 0.000000 8 N 3.277606 3.314374 0.000000 9 N 2.158865 1.177281 2.190769 0.000000 10 C 4.680563 4.684308 1.477008 3.620216 0.000000 11 H 5.022439 5.280928 2.113845 4.198682 1.092230 12 H 5.018768 5.285871 2.113426 4.201836 1.092199 13 H 5.364353 4.816335 2.098065 3.912767 1.091027 14 Cl 4.102855 1.720287 4.960185 2.892644 6.246465 11 12 13 14 11 H 0.000000 12 H 1.788698 0.000000 13 H 1.781063 1.780826 0.000000 14 Cl 6.861751 6.868823 6.203388 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 -0.503148 -0.718151 -0.000424 2 6 0 -1.683158 1.179426 -0.000151 3 6 0 -0.349308 1.489682 0.000164 4 1 0 -0.241598 -1.760610 -0.000739 5 1 0 -2.557316 1.804082 -0.000244 6 1 0 0.144320 2.443375 0.000347 7 1 0 1.527117 0.132867 -0.000179 8 7 0 -1.768625 -0.218081 -0.000454 9 7 0 0.361113 0.295423 0.000112 10 6 0 -3.015798 -1.009352 0.000484 11 1 0 -3.594590 -0.787196 0.899713 12 1 0 -3.604122 -0.773215 -0.888905 13 1 0 -2.756406 -2.069050 -0.009398 14 17 0 3.190803 -0.304781 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8551562 0.8534436 0.7484286 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 331.4366597983 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 0.000042 -0.000202 Ang= 0.05 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) = -722.687896563 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000009084 0.000071180 -0.000031169 2 6 -0.000073601 0.000067234 -0.000012509 3 6 -0.000019410 0.000100456 -0.000006934 4 1 0.000008062 0.000004467 -0.000001415 5 1 0.000025968 -0.000038236 -0.000004187 6 1 -0.000031478 -0.000034742 -0.000001958 7 1 0.000030305 0.000177586 -0.000011514 8 7 0.000101242 -0.000091804 0.000016510 9 7 0.000040452 -0.000215729 0.000042837 10 6 -0.000007910 0.000015449 0.000017092 11 1 0.000001367 -0.000007553 -0.000011531 12 1 -0.000000400 -0.000003093 0.000008942 13 1 0.000008946 0.000006955 -0.000006299 14 17 -0.000092628 -0.000052169 0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215729 RMS 0.000058771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150005 RMS 0.000035198 Search for a local minimum. Step number 20 out of a maximum of 73 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 10 9 11 12 13 14 15 16 17 18 19 20 DE= -9.43D-07 DEPred=-6.74D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.69D-02 DXMaxT set to 3.70D-01 ITU= 0 1 1 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00036 0.00919 0.01165 0.01474 0.01499 Eigenvalues --- 0.01651 0.01764 0.03248 0.03742 0.05338 Eigenvalues --- 0.06331 0.07491 0.07651 0.10796 0.15032 Eigenvalues --- 0.16024 0.16038 0.16098 0.16130 0.16834 Eigenvalues --- 0.24282 0.25109 0.26291 0.28075 0.35827 Eigenvalues --- 0.37129 0.37230 0.37275 0.37973 0.38021 Eigenvalues --- 0.38055 0.38582 0.39171 0.43441 0.50034 Eigenvalues --- 0.60223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.47318440D-07. 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: 1.50535 -0.50535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00399130 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R2 2.57135 -0.00002 -0.00002 -0.00003 -0.00005 2.57130 R3 2.51715 -0.00002 0.00003 -0.00005 -0.00002 2.51713 R4 2.58790 -0.00001 0.00001 -0.00005 -0.00004 2.58786 R5 2.03033 0.00001 -0.00001 0.00002 0.00001 2.03034 R6 2.64584 -0.00007 0.00012 -0.00003 0.00009 2.64593 R7 2.02932 0.00001 -0.00001 -0.00001 -0.00002 2.02931 R8 2.62594 -0.00003 0.00005 0.00003 0.00009 2.62603 R9 2.22474 -0.00002 0.00040 0.00013 0.00053 2.22527 R10 3.25087 -0.00011 -0.00010 -0.00026 -0.00035 3.25052 R11 2.79114 0.00000 -0.00001 -0.00004 -0.00004 2.79110 R12 2.06402 0.00001 -0.00004 0.00000 -0.00005 2.06397 R13 2.06396 0.00001 0.00003 -0.00001 0.00002 2.06398 R14 2.06174 0.00001 -0.00002 0.00001 -0.00001 2.06174 A1 2.19295 0.00002 0.00006 0.00036 0.00042 2.19337 A2 2.18972 0.00001 -0.00018 -0.00013 -0.00031 2.18941 A3 1.90052 -0.00003 0.00013 -0.00023 -0.00010 1.90041 A4 2.29261 -0.00003 0.00022 -0.00009 0.00013 2.29274 A5 1.86041 -0.00002 0.00008 -0.00018 -0.00009 1.86032 A6 2.13016 0.00006 -0.00030 0.00026 -0.00004 2.13012 A7 2.27696 -0.00005 0.00016 -0.00030 -0.00014 2.27682 A8 1.87889 0.00001 -0.00003 0.00004 0.00000 1.87890 A9 2.12733 0.00004 -0.00013 0.00026 0.00014 2.12747 A10 1.88605 0.00004 -0.00013 0.00026 0.00013 1.88617 A11 2.19990 -0.00004 0.00012 -0.00022 -0.00009 2.19980 A12 2.19724 0.00000 0.00001 -0.00004 -0.00003 2.19721 A13 1.89891 0.00000 -0.00004 0.00011 0.00007 1.89897 A14 2.13833 -0.00015 -0.00052 -0.00185 -0.00238 2.13595 A15 2.24595 0.00015 0.00056 0.00175 0.00231 2.24826 A16 1.91667 -0.00001 -0.00015 -0.00010 -0.00025 1.91642 A17 1.91612 0.00000 0.00024 -0.00009 0.00015 1.91627 A18 1.89608 -0.00001 -0.00001 0.00001 -0.00001 1.89608 A19 1.91878 0.00001 -0.00002 0.00004 0.00002 1.91880 A20 1.90816 0.00001 -0.00014 0.00007 -0.00007 1.90809 A21 1.90783 0.00001 0.00008 0.00007 0.00015 1.90797 A22 3.02288 0.00001 -0.00152 -0.00264 -0.00416 3.01872 A23 3.14210 -0.00002 0.00026 -0.00025 0.00001 3.14211 D1 -3.14145 0.00000 0.00002 -0.00004 -0.00002 -3.14147 D2 0.00118 0.00000 -0.00108 -0.00009 -0.00117 0.00000 D3 0.00018 -0.00001 0.00031 -0.00005 0.00026 0.00044 D4 -3.14037 -0.00001 -0.00080 -0.00009 -0.00089 -3.14127 D5 3.14142 0.00000 -0.00001 0.00004 0.00003 3.14145 D6 0.00048 -0.00001 0.00020 -0.00005 0.00014 0.00062 D7 -0.00021 0.00001 -0.00029 0.00004 -0.00025 -0.00046 D8 -3.14116 0.00000 -0.00009 -0.00005 -0.00013 -3.14129 D9 -0.00006 0.00000 0.00003 -0.00005 -0.00002 -0.00008 D10 -3.14157 0.00000 -0.00015 -0.00006 -0.00020 3.14141 D11 3.14146 0.00000 0.00020 0.00000 0.00020 -3.14152 D12 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00003 D13 -0.00008 0.00001 -0.00020 0.00003 -0.00017 -0.00025 D14 3.14048 0.00000 0.00090 0.00008 0.00098 3.14146 D15 3.14145 0.00001 -0.00005 0.00008 0.00003 3.14148 D16 -0.00118 0.00000 0.00106 0.00012 0.00118 0.00000 D17 0.00016 -0.00001 0.00016 -0.00002 0.00014 0.00030 D18 3.14105 0.00000 -0.00006 0.00007 0.00001 3.14107 D19 -3.14136 -0.00001 0.00000 -0.00003 -0.00002 -3.14138 D20 -0.00047 0.00001 -0.00022 0.00007 -0.00015 -0.00062 D21 2.07589 0.00000 0.00804 -0.00008 0.00797 2.08386 D22 -2.09568 0.00000 0.00808 -0.00015 0.00793 -2.08775 D23 -0.01026 0.00000 0.00830 -0.00011 0.00820 -0.00207 D24 -1.06449 0.00000 0.00674 -0.00013 0.00661 -1.05787 D25 1.04712 0.00001 0.00678 -0.00020 0.00658 1.05370 D26 3.13255 0.00001 0.00700 -0.00016 0.00684 3.13939 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014821 0.001800 NO RMS Displacement 0.003991 0.001200 NO Predicted change in Energy=-4.237237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857850 1.369735 0.063976 2 6 0 -1.605759 -0.730361 -0.090970 3 6 0 -0.236542 -0.749902 -0.076246 4 1 0 -0.824374 2.441371 0.138975 5 1 0 -2.326540 -1.524568 -0.154712 6 1 0 0.449057 -1.574949 -0.125549 7 1 0 1.306355 0.973328 0.061980 8 7 0 -1.987338 0.613874 -0.002103 9 7 0 0.202658 0.564969 0.020187 10 6 0 -3.374490 1.120773 0.016647 11 1 0 -3.884483 0.837462 -0.906691 12 1 0 -3.906812 0.709915 0.877315 13 1 0 -3.347142 2.208647 0.094841 14 17 0 2.832967 1.762577 0.134681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234676 0.000000 3 C 2.213266 1.369435 0.000000 4 H 1.074779 3.274649 3.252090 0.000000 5 H 3.252978 1.074408 2.230326 4.251051 0.000000 6 H 3.227241 2.221890 1.073862 4.221661 2.776207 7 H 2.200211 3.377330 2.317145 2.588645 4.414110 8 N 1.360674 1.400167 2.220511 2.170746 2.170549 9 N 1.332007 2.227242 1.389634 2.142379 3.285361 10 C 2.529366 2.562555 3.654418 2.874376 2.850508 11 H 3.222734 2.883757 4.064091 3.609739 2.927772 12 H 3.223825 2.882155 4.063401 3.611719 2.924937 13 H 2.627032 3.421215 4.296290 2.533864 3.878248 14 Cl 3.712339 5.095876 3.972270 3.719801 6.124507 6 7 8 9 10 6 H 0.000000 7 H 2.695152 0.000000 8 N 3.277530 3.313869 0.000000 9 N 2.158981 1.177561 2.190656 0.000000 10 C 4.680454 4.683386 1.476986 3.620071 0.000000 11 H 5.020904 5.282195 2.113630 4.199772 1.092205 12 H 5.019954 5.283112 2.113523 4.200408 1.092209 13 H 5.364261 4.814782 2.098039 3.912586 1.091023 14 Cl 4.109723 1.720100 4.957174 2.892386 6.241664 11 12 13 14 11 H 0.000000 12 H 1.788699 0.000000 13 H 1.780997 1.780925 0.000000 14 Cl 6.860353 6.861795 6.196315 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 -0.500283 -0.715849 -0.000188 2 6 0 -1.685606 1.178561 -0.000090 3 6 0 -0.352638 1.492486 -0.000002 4 1 0 -0.235461 -1.757492 -0.000284 5 1 0 -2.561566 1.800692 -0.000081 6 1 0 0.138219 2.447599 0.000035 7 1 0 1.527456 0.138083 -0.000192 8 7 0 -1.767093 -0.219233 -0.000003 9 7 0 0.361101 0.300153 0.000172 10 6 0 -3.012016 -1.014000 0.000106 11 1 0 -3.595207 -0.788009 0.895499 12 1 0 -3.597189 -0.784862 -0.893197 13 1 0 -2.749606 -2.072994 -0.002122 14 17 0 3.189327 -0.305684 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8383366 0.8543787 0.7488715 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 331.4631070656 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000022 -0.000356 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) = -722.687897182 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000000775 -0.000010386 -0.000069752 2 6 -0.000082406 0.000140253 -0.000015180 3 6 0.000027403 0.000115067 -0.000016019 4 1 -0.000005908 0.000000024 -0.000000588 5 1 0.000031546 -0.000040277 -0.000000734 6 1 -0.000025477 -0.000034969 -0.000002486 7 1 -0.000025654 0.000126812 -0.000019042 8 7 0.000052113 -0.000077085 0.000043451 9 7 0.000133550 -0.000176028 0.000073534 10 6 -0.000010420 0.000005150 0.000015270 11 1 -0.000008412 -0.000001254 -0.000016338 12 1 -0.000010366 -0.000001026 0.000009099 13 1 0.000005744 0.000007198 -0.000004129 14 17 -0.000080939 -0.000053479 0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176028 RMS 0.000058298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119009 RMS 0.000033255 Search for a local minimum. Step number 21 out of a maximum of 73 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.19D-07 DEPred=-4.24D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.90D-02 DXMaxT set to 3.70D-01 ITU= 0 0 1 1 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00036 0.00841 0.01155 0.01470 0.01500 Eigenvalues --- 0.01650 0.01761 0.02910 0.03770 0.05405 Eigenvalues --- 0.06419 0.07495 0.07653 0.10000 0.13521 Eigenvalues --- 0.16023 0.16056 0.16092 0.16141 0.16470 Eigenvalues --- 0.24548 0.25525 0.26681 0.27988 0.35856 Eigenvalues --- 0.37057 0.37229 0.37279 0.37973 0.38026 Eigenvalues --- 0.38053 0.38615 0.39246 0.43869 0.49620 Eigenvalues --- 0.60416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.50142241D-07. 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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11426 -1.46149 0.34722 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286749 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00002 -0.00002 0.00000 2.03104 R2 2.57130 -0.00002 -0.00004 0.00000 -0.00003 2.57127 R3 2.51713 0.00001 -0.00005 0.00017 0.00012 2.51725 R4 2.58786 0.00002 -0.00006 0.00020 0.00015 2.58801 R5 2.03034 0.00001 0.00002 -0.00001 0.00000 2.03034 R6 2.64593 -0.00010 0.00002 -0.00018 -0.00016 2.64577 R7 2.02931 0.00001 -0.00001 0.00001 0.00000 2.02931 R8 2.62603 -0.00007 0.00006 -0.00021 -0.00015 2.62587 R9 2.22527 -0.00007 0.00032 -0.00011 0.00021 2.22548 R10 3.25052 -0.00010 -0.00033 -0.00042 -0.00075 3.24977 R11 2.79110 0.00003 -0.00004 0.00014 0.00009 2.79119 R12 2.06397 0.00002 -0.00002 0.00002 0.00000 2.06397 R13 2.06398 0.00001 0.00000 0.00001 0.00001 2.06399 R14 2.06174 0.00001 0.00000 -0.00001 -0.00001 2.06173 A1 2.19337 -0.00002 0.00043 -0.00023 0.00020 2.19356 A2 2.18941 -0.00001 -0.00022 -0.00013 -0.00035 2.18905 A3 1.90041 0.00003 -0.00020 0.00036 0.00016 1.90057 A4 2.29274 -0.00006 0.00000 -0.00029 -0.00029 2.29245 A5 1.86032 0.00001 -0.00016 0.00026 0.00010 1.86042 A6 2.13012 0.00005 0.00017 0.00003 0.00019 2.13032 A7 2.27682 -0.00005 -0.00027 -0.00009 -0.00036 2.27646 A8 1.87890 0.00001 0.00003 -0.00003 0.00000 1.87889 A9 2.12747 0.00004 0.00024 0.00012 0.00036 2.12783 A10 1.88617 -0.00002 0.00023 -0.00037 -0.00013 1.88604 A11 2.19980 0.00000 -0.00019 0.00017 -0.00002 2.19978 A12 2.19721 0.00002 -0.00005 0.00019 0.00015 2.19736 A13 1.89897 -0.00003 0.00010 -0.00022 -0.00012 1.89885 A14 2.13595 -0.00009 -0.00229 -0.00025 -0.00254 2.13341 A15 2.24826 0.00012 0.00219 0.00047 0.00266 2.25092 A16 1.91642 0.00000 -0.00017 0.00012 -0.00006 1.91636 A17 1.91627 0.00001 0.00000 0.00011 0.00011 1.91638 A18 1.89608 -0.00001 0.00000 -0.00005 -0.00004 1.89603 A19 1.91880 0.00000 0.00004 -0.00005 -0.00001 1.91879 A20 1.90809 0.00000 0.00002 -0.00008 -0.00006 1.90804 A21 1.90797 0.00000 0.00011 -0.00006 0.00005 1.90803 A22 3.01872 0.00003 -0.00359 0.00019 -0.00340 3.01532 A23 3.14211 -0.00002 -0.00017 0.00004 -0.00012 3.14199 D1 -3.14147 -0.00001 -0.00004 -0.00002 -0.00005 -3.14152 D2 0.00000 0.00000 -0.00056 0.00014 -0.00042 -0.00042 D3 0.00044 -0.00002 0.00008 -0.00018 -0.00010 0.00034 D4 -3.14127 -0.00001 -0.00045 -0.00002 -0.00047 3.14145 D5 3.14145 0.00001 0.00004 0.00003 0.00007 3.14152 D6 0.00062 -0.00001 0.00003 -0.00022 -0.00019 0.00043 D7 -0.00046 0.00002 -0.00008 0.00019 0.00011 -0.00035 D8 -3.14129 0.00001 -0.00009 -0.00005 -0.00014 -3.14143 D9 -0.00008 0.00000 -0.00004 0.00002 -0.00003 -0.00011 D10 3.14141 0.00001 -0.00013 0.00010 -0.00003 3.14139 D11 -3.14152 0.00000 0.00008 -0.00007 0.00002 -3.14150 D12 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D13 -0.00025 0.00001 -0.00005 0.00010 0.00005 -0.00020 D14 3.14146 0.00000 0.00047 -0.00006 0.00042 -3.14131 D15 3.14148 0.00001 0.00007 0.00002 0.00009 3.14157 D16 0.00000 0.00000 0.00059 -0.00013 0.00046 0.00046 D17 0.00030 -0.00002 0.00004 -0.00013 -0.00008 0.00022 D18 3.14107 0.00000 0.00006 0.00014 0.00019 3.14126 D19 -3.14138 -0.00001 -0.00003 -0.00005 -0.00008 -3.14146 D20 -0.00062 0.00001 -0.00002 0.00021 0.00020 -0.00042 D21 2.08386 -0.00001 0.00335 -0.00013 0.00322 2.08707 D22 -2.08775 0.00000 0.00329 -0.00004 0.00324 -2.08451 D23 -0.00207 0.00000 0.00343 -0.00008 0.00335 0.00128 D24 -1.05787 0.00000 0.00273 0.00005 0.00278 -1.05509 D25 1.05370 0.00001 0.00267 0.00014 0.00281 1.05651 D26 3.13939 0.00001 0.00281 0.00010 0.00291 -3.14088 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014070 0.001800 NO RMS Displacement 0.002868 0.001200 NO Predicted change in Energy=-2.660173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856745 1.368235 0.064078 2 6 0 -1.606321 -0.731003 -0.091676 3 6 0 -0.237044 -0.751714 -0.076781 4 1 0 -0.822119 2.439810 0.139423 5 1 0 -2.327536 -1.524783 -0.155857 6 1 0 0.447564 -1.577571 -0.126339 7 1 0 1.306283 0.973055 0.062335 8 7 0 -1.986877 0.613403 -0.002365 9 7 0 0.203233 0.562669 0.020221 10 6 0 -3.373627 1.121526 0.016899 11 1 0 -3.884942 0.836442 -0.905161 12 1 0 -3.905327 0.713220 0.879174 13 1 0 -3.345223 2.209561 0.092364 14 17 0 2.828386 1.770023 0.136016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234485 0.000000 3 C 2.213155 1.369514 0.000000 4 H 1.074778 3.274513 3.251905 0.000000 5 H 3.252868 1.074410 2.230256 4.251055 0.000000 6 H 3.227267 2.221783 1.073863 4.221619 2.775759 7 H 2.198831 3.377987 2.318629 2.586002 4.414912 8 N 1.360656 1.400081 2.220585 2.170836 2.170587 9 N 1.332070 2.227239 1.389553 2.142245 3.285308 10 C 2.529385 2.562621 3.654580 2.874556 2.850808 11 H 3.223695 2.882839 4.063941 3.611486 2.926150 12 H 3.222930 2.883359 4.064010 3.610334 2.927348 13 H 2.627005 3.421194 4.296340 2.534025 3.878483 14 Cl 3.707667 5.096429 3.975085 3.711443 6.125721 6 7 8 9 10 6 H 0.000000 7 H 2.697905 0.000000 8 N 3.277535 3.313373 0.000000 9 N 2.159121 1.177672 2.190814 0.000000 10 C 4.680506 4.682485 1.477036 3.620256 0.000000 11 H 5.020421 5.282380 2.113632 4.200531 1.092205 12 H 5.020601 5.281630 2.113652 4.200086 1.092217 13 H 5.364274 4.813144 2.098047 3.912671 1.091019 14 Cl 4.116251 1.719704 4.954157 2.891806 6.236962 11 12 13 14 11 H 0.000000 12 H 1.788701 0.000000 13 H 1.780957 1.780962 0.000000 14 Cl 6.857433 6.856529 6.189390 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 -0.497552 -0.713466 -0.000033 2 6 0 -1.687769 1.177646 -0.000019 3 6 0 -0.355563 1.495130 -0.000065 4 1 0 -0.229725 -1.754339 -0.000022 5 1 0 -2.565199 1.797706 0.000061 6 1 0 0.132411 2.451719 -0.000117 7 1 0 1.527760 0.142673 -0.000182 8 7 0 -1.765676 -0.220265 0.000165 9 7 0 0.361296 0.304764 0.000100 10 6 0 -3.008485 -1.018426 -0.000067 11 1 0 -3.593884 -0.791798 0.893722 12 1 0 -3.592710 -0.793143 -0.894978 13 1 0 -2.743163 -2.076691 0.000899 14 17 0 3.187728 -0.306643 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8225190 0.8553313 0.7493419 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 331.4939315683 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:\IH_ionpair_a_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000009 -0.000322 Ang= 0.04 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) = -722.687897585 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.000015111 0.000018941 -0.000049125 2 6 -0.000034816 0.000049730 -0.000015573 3 6 -0.000025567 0.000047375 -0.000013904 4 1 -0.000007892 0.000005517 0.000000629 5 1 0.000017178 -0.000029978 0.000001566 6 1 -0.000013581 -0.000021641 -0.000002461 7 1 -0.000024731 0.000045448 -0.000018106 8 7 0.000072747 -0.000045381 0.000035674 9 7 0.000029514 -0.000037939 0.000058213 10 6 0.000007961 -0.000005222 0.000007122 11 1 -0.000001571 -0.000002731 -0.000014534 12 1 -0.000004027 -0.000004208 0.000008758 13 1 0.000007259 0.000008929 -0.000001662 14 17 -0.000037584 -0.000028838 0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072747 RMS 0.000027672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053001 RMS 0.000018057 Search for a local minimum. Step number 22 out of a maximum of 73 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.03D-07 DEPred=-2.66D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.15D-03 DXMaxT set to 3.70D-01 ITU= 0 0 0 1 1 1 1 0 1 1 -1 1 -1 1 1 1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00037 0.00928 0.01171 0.01462 0.01499 Eigenvalues --- 0.01652 0.01762 0.02761 0.03867 0.05381 Eigenvalues --- 0.06551 0.07504 0.07667 0.08766 0.11939 Eigenvalues --- 0.16022 0.16059 0.16092 0.16139 0.16249 Eigenvalues --- 0.22676 0.24617 0.27024 0.27682 0.36072 Eigenvalues --- 0.37149 0.37231 0.37270 0.37977 0.38027 Eigenvalues --- 0.38057 0.38633 0.38830 0.43520 0.49623 Eigenvalues --- 0.60233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.22859663D-07. 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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42786 -0.70054 0.27268 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045367 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00001 -0.00001 0.00001 0.00001 2.03104 R2 2.57127 -0.00002 0.00000 -0.00001 -0.00001 2.57126 R3 2.51725 -0.00003 0.00006 -0.00008 -0.00002 2.51723 R4 2.58801 -0.00003 0.00008 -0.00009 -0.00002 2.58799 R5 2.03034 0.00001 0.00000 0.00002 0.00002 2.03036 R6 2.64577 -0.00005 -0.00009 -0.00004 -0.00013 2.64564 R7 2.02931 0.00001 0.00001 0.00001 0.00001 2.02932 R8 2.62587 -0.00001 -0.00009 0.00004 -0.00005 2.62583 R9 2.22548 -0.00005 -0.00005 0.00011 0.00005 2.22553 R10 3.24977 -0.00005 -0.00022 -0.00037 -0.00060 3.24917 R11 2.79119 -0.00001 0.00005 -0.00006 -0.00001 2.79118 R12 2.06397 0.00001 0.00001 0.00002 0.00003 2.06400 R13 2.06399 0.00001 0.00000 0.00001 0.00001 2.06400 R14 2.06173 0.00001 0.00000 0.00001 0.00001 2.06174 A1 2.19356 0.00000 -0.00003 0.00006 0.00003 2.19359 A2 2.18905 0.00002 -0.00007 0.00013 0.00007 2.18912 A3 1.90057 -0.00002 0.00009 -0.00019 -0.00009 1.90047 A4 2.29245 -0.00002 -0.00016 -0.00008 -0.00024 2.29221 A5 1.86042 -0.00002 0.00007 -0.00015 -0.00008 1.86034 A6 2.13032 0.00004 0.00009 0.00022 0.00032 2.13064 A7 2.27646 -0.00003 -0.00011 -0.00014 -0.00025 2.27620 A8 1.87889 0.00001 0.00000 0.00005 0.00004 1.87894 A9 2.12783 0.00002 0.00012 0.00009 0.00021 2.12804 A10 1.88604 0.00003 -0.00009 0.00021 0.00012 1.88617 A11 2.19978 -0.00002 0.00002 -0.00013 -0.00011 2.19967 A12 2.19736 -0.00001 0.00007 -0.00008 -0.00001 2.19735 A13 1.89885 0.00000 -0.00007 0.00008 0.00001 1.89886 A14 2.13341 -0.00003 -0.00044 -0.00012 -0.00056 2.13285 A15 2.25092 0.00003 0.00051 0.00004 0.00055 2.25147 A16 1.91636 -0.00001 0.00004 -0.00005 -0.00001 1.91636 A17 1.91638 0.00000 0.00001 -0.00002 -0.00002 1.91636 A18 1.89603 -0.00001 -0.00002 -0.00006 -0.00008 1.89595 A19 1.91879 0.00000 -0.00001 0.00005 0.00004 1.91883 A20 1.90804 0.00000 -0.00001 0.00003 0.00003 1.90807 A21 1.90803 0.00001 -0.00002 0.00005 0.00003 1.90806 A22 3.01532 0.00002 -0.00032 0.00027 -0.00005 3.01527 A23 3.14199 -0.00002 -0.00005 -0.00026 -0.00031 3.14168 D1 -3.14152 0.00000 -0.00002 -0.00004 -0.00006 -3.14158 D2 -0.00042 0.00000 0.00014 0.00010 0.00024 -0.00018 D3 0.00034 -0.00002 -0.00011 -0.00014 -0.00025 0.00009 D4 3.14145 -0.00001 0.00004 0.00001 0.00005 3.14150 D5 3.14152 0.00001 0.00002 0.00003 0.00005 3.14157 D6 0.00043 -0.00001 -0.00012 -0.00016 -0.00028 0.00015 D7 -0.00035 0.00002 0.00012 0.00013 0.00025 -0.00010 D8 -3.14143 0.00000 -0.00003 -0.00006 -0.00009 -3.14152 D9 -0.00011 0.00000 -0.00001 0.00005 0.00004 -0.00006 D10 3.14139 0.00001 0.00004 0.00007 0.00011 3.14150 D11 -3.14150 0.00000 -0.00005 -0.00003 -0.00008 -3.14158 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D13 -0.00020 0.00001 0.00007 0.00009 0.00016 -0.00004 D14 -3.14131 0.00000 -0.00009 -0.00005 -0.00014 -3.14145 D15 3.14157 0.00000 0.00003 0.00002 0.00005 -3.14157 D16 0.00046 0.00000 -0.00013 -0.00012 -0.00025 0.00021 D17 0.00022 -0.00001 -0.00007 -0.00007 -0.00014 0.00007 D18 3.14126 0.00000 0.00008 0.00014 0.00022 3.14148 D19 -3.14146 -0.00001 -0.00003 -0.00005 -0.00008 -3.14155 D20 -0.00042 0.00001 0.00012 0.00015 0.00028 -0.00014 D21 2.08707 -0.00001 -0.00080 -0.00008 -0.00088 2.08620 D22 -2.08451 0.00000 -0.00077 -0.00007 -0.00084 -2.08535 D23 0.00128 0.00000 -0.00080 -0.00006 -0.00086 0.00042 D24 -1.05509 0.00000 -0.00061 0.00008 -0.00053 -1.05562 D25 1.05651 0.00000 -0.00059 0.00010 -0.00049 1.05602 D26 -3.14088 0.00001 -0.00062 0.00011 -0.00051 -3.14139 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-5.996463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3607 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3321 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0744 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4001 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1777 -DE/DX = -0.0001 ! ! R10 R(7,14) 1.7197 -DE/DX = 0.0 ! ! R11 R(8,10) 1.477 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0922 -DE/DX = 0.0 ! ! R14 R(10,13) 1.091 -DE/DX = 0.0 ! ! A1 A(4,1,8) 125.6819 -DE/DX = 0.0 ! ! A2 A(4,1,9) 125.4236 -DE/DX = 0.0 ! ! A3 A(8,1,9) 108.8945 -DE/DX = 0.0 ! ! A4 A(3,2,5) 131.3477 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.5942 -DE/DX = 0.0 ! ! A6 A(5,2,8) 122.0582 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.4313 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.6527 -DE/DX = 0.0 ! ! A9 A(6,3,9) 121.9159 -DE/DX = 0.0 ! ! A10 A(1,8,2) 108.0623 -DE/DX = 0.0 ! ! A11 A(1,8,10) 126.0384 -DE/DX = 0.0 ! ! A12 A(2,8,10) 125.8993 -DE/DX = 0.0 ! ! A13 A(1,9,3) 108.7963 -DE/DX = 0.0 ! ! A14 A(1,9,7) 122.2355 -DE/DX = 0.0 ! ! A15 A(3,9,7) 128.9682 -DE/DX = 0.0 ! ! A16 A(8,10,11) 109.7995 -DE/DX = 0.0 ! ! A17 A(8,10,12) 109.8003 -DE/DX = 0.0 ! ! A18 A(8,10,13) 108.6348 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.9385 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.3225 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.322 -DE/DX = 0.0 ! ! A22 L(9,7,14,4,-1) 172.7654 -DE/DX = 0.0 ! ! A23 L(9,7,14,4,-2) 180.0227 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -179.9961 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) -0.0239 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.0195 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) 179.9917 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 179.9957 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) 0.0247 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) -0.0199 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -179.9909 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) -0.0061 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) 179.9882 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) -179.9948 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0005 -DE/DX = 0.0 ! ! D13 D(3,2,8,1) -0.0115 -DE/DX = 0.0 ! ! D14 D(3,2,8,10) -179.9837 -DE/DX = 0.0 ! ! D15 D(5,2,8,1) -180.0015 -DE/DX = 0.0 ! ! D16 D(5,2,8,10) 0.0263 -DE/DX = 0.0 ! ! D17 D(2,3,9,1) 0.0125 -DE/DX = 0.0 ! ! D18 D(2,3,9,7) 179.981 -DE/DX = 0.0 ! ! D19 D(6,3,9,1) -179.9926 -DE/DX = 0.0 ! ! D20 D(6,3,9,7) -0.0241 -DE/DX = 0.0 ! ! D21 D(1,8,10,11) 119.5806 -DE/DX = 0.0 ! ! D22 D(1,8,10,12) -119.4336 -DE/DX = 0.0 ! ! D23 D(1,8,10,13) 0.0735 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) -60.4521 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) 60.5337 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) -179.9592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856745 1.368235 0.064078 2 6 0 -1.606321 -0.731003 -0.091676 3 6 0 -0.237044 -0.751714 -0.076781 4 1 0 -0.822119 2.439810 0.139423 5 1 0 -2.327536 -1.524783 -0.155857 6 1 0 0.447564 -1.577571 -0.126339 7 1 0 1.306283 0.973055 0.062335 8 7 0 -1.986877 0.613403 -0.002365 9 7 0 0.203233 0.562669 0.020221 10 6 0 -3.373627 1.121526 0.016899 11 1 0 -3.884942 0.836442 -0.905161 12 1 0 -3.905327 0.713220 0.879174 13 1 0 -3.345223 2.209561 0.092364 14 17 0 2.828386 1.770023 0.136016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234485 0.000000 3 C 2.213155 1.369514 0.000000 4 H 1.074778 3.274513 3.251905 0.000000 5 H 3.252868 1.074410 2.230256 4.251055 0.000000 6 H 3.227267 2.221783 1.073863 4.221619 2.775759 7 H 2.198831 3.377987 2.318629 2.586002 4.414912 8 N 1.360656 1.400081 2.220585 2.170836 2.170587 9 N 1.332070 2.227239 1.389553 2.142245 3.285308 10 C 2.529385 2.562621 3.654580 2.874556 2.850808 11 H 3.223695 2.882839 4.063941 3.611486 2.926150 12 H 3.222930 2.883359 4.064010 3.610334 2.927348 13 H 2.627005 3.421194 4.296340 2.534025 3.878483 14 Cl 3.707667 5.096429 3.975085 3.711443 6.125721 6 7 8 9 10 6 H 0.000000 7 H 2.697905 0.000000 8 N 3.277535 3.313373 0.000000 9 N 2.159121 1.177672 2.190814 0.000000 10 C 4.680506 4.682485 1.477036 3.620256 0.000000 11 H 5.020421 5.282380 2.113632 4.200531 1.092205 12 H 5.020601 5.281630 2.113652 4.200086 1.092217 13 H 5.364274 4.813144 2.098047 3.912671 1.091019 14 Cl 4.116251 1.719704 4.954157 2.891806 6.236962 11 12 13 14 11 H 0.000000 12 H 1.788701 0.000000 13 H 1.780957 1.780962 0.000000 14 Cl 6.857433 6.856529 6.189390 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 -0.497552 -0.713466 -0.000033 2 6 0 -1.687769 1.177646 -0.000019 3 6 0 -0.355563 1.495130 -0.000065 4 1 0 -0.229725 -1.754339 -0.000022 5 1 0 -2.565199 1.797706 0.000061 6 1 0 0.132411 2.451719 -0.000117 7 1 0 1.527760 0.142673 -0.000182 8 7 0 -1.765676 -0.220265 0.000165 9 7 0 0.361296 0.304764 0.000100 10 6 0 -3.008485 -1.018426 -0.000067 11 1 0 -3.593884 -0.791798 0.893722 12 1 0 -3.592710 -0.793143 -0.894978 13 1 0 -2.743163 -2.076691 0.000899 14 17 0 3.187728 -0.306643 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8225190 0.8553313 0.7493419 ********************************************************************** 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 -- -100.65854 -14.39021 -14.33820 -10.25640 -10.22674 Alpha occ. eigenvalues -- -10.21730 -10.20927 -9.22621 -6.99558 -6.99121 Alpha occ. eigenvalues -- -6.99104 -1.09983 -0.96546 -0.82452 -0.78511 Alpha occ. eigenvalues -- -0.67986 -0.66115 -0.64737 -0.60782 -0.53264 Alpha occ. eigenvalues -- -0.51443 -0.50631 -0.49427 -0.48384 -0.46315 Alpha occ. eigenvalues -- -0.45468 -0.34294 -0.29820 -0.21339 -0.18896 Alpha occ. eigenvalues -- -0.18746 Alpha virt. eigenvalues -- -0.03572 -0.00053 0.06698 0.09079 0.09376 Alpha virt. eigenvalues -- 0.11246 0.12951 0.13512 0.14781 0.18125 Alpha virt. eigenvalues -- 0.20780 0.23108 0.32871 0.35072 0.41479 Alpha virt. eigenvalues -- 0.57008 0.59402 0.60637 0.63804 0.64422 Alpha virt. eigenvalues -- 0.67786 0.68796 0.69274 0.71392 0.72332 Alpha virt. eigenvalues -- 0.75978 0.76969 0.79527 0.79606 0.82771 Alpha virt. eigenvalues -- 0.91008 0.93681 0.96002 0.97401 1.03820 Alpha virt. eigenvalues -- 1.04391 1.11650 1.12818 1.16948 1.18423 Alpha virt. eigenvalues -- 1.28099 1.33960 1.48676 1.64814 1.66179 Alpha virt. eigenvalues -- 1.67855 1.75299 1.91971 2.65057 2.70186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807551 -0.129663 -0.148346 0.369432 0.002962 0.003339 2 C -0.129663 5.011560 0.545036 0.001831 0.376457 -0.033004 3 C -0.148346 0.545036 4.928519 0.002908 -0.023302 0.384996 4 H 0.369432 0.001831 0.002908 0.388888 -0.000024 -0.000025 5 H 0.002962 0.376457 -0.023302 -0.000024 0.430262 -0.000830 6 H 0.003339 -0.033004 0.384996 -0.000025 -0.000830 0.412421 7 H -0.015477 0.001008 -0.004107 0.000390 0.000007 0.000019 8 N 0.325141 0.270666 -0.048825 -0.032074 -0.032186 0.002391 9 N 0.383362 -0.054907 0.304222 -0.027267 0.003024 -0.028146 10 C -0.035703 -0.032750 0.002367 0.000398 0.000824 -0.000035 11 H 0.000650 -0.001294 0.000135 -0.000021 0.000225 0.000000 12 H 0.000643 -0.001290 0.000135 -0.000021 0.000223 0.000000 13 H -0.001860 0.002183 -0.000136 0.001594 -0.000002 0.000001 14 Cl 0.000678 -0.000092 0.000575 0.001941 0.000001 0.000513 7 8 9 10 11 12 1 C -0.015477 0.325141 0.383362 -0.035703 0.000650 0.000643 2 C 0.001008 0.270666 -0.054907 -0.032750 -0.001294 -0.001290 3 C -0.004107 -0.048825 0.304222 0.002367 0.000135 0.000135 4 H 0.000390 -0.032074 -0.027267 0.000398 -0.000021 -0.000021 5 H 0.000007 -0.032186 0.003024 0.000824 0.000225 0.000223 6 H 0.000019 0.002391 -0.028146 -0.000035 0.000000 0.000000 7 H 0.406056 0.000897 0.086718 0.000011 0.000000 0.000000 8 N 0.000897 7.145534 -0.089239 0.220363 -0.032815 -0.032834 9 N 0.086718 -0.089239 7.165395 0.002582 -0.000054 -0.000053 10 C 0.000011 0.220363 0.002582 5.137541 0.363556 0.363545 11 H 0.000000 -0.032815 -0.000054 0.363556 0.475601 -0.029919 12 H 0.000000 -0.032834 -0.000053 0.363545 -0.029919 0.475637 13 H 0.000000 -0.026234 0.000055 0.368545 -0.023542 -0.023554 14 Cl 0.204704 -0.000040 -0.083155 0.000002 0.000000 0.000000 13 14 1 C -0.001860 0.000678 2 C 0.002183 -0.000092 3 C -0.000136 0.000575 4 H 0.001594 0.001941 5 H -0.000002 0.000001 6 H 0.000001 0.000513 7 H 0.000000 0.204704 8 N -0.026234 -0.000040 9 N 0.000055 -0.083155 10 C 0.368545 0.000002 11 H -0.023542 0.000000 12 H -0.023554 0.000000 13 H 0.461672 0.000000 14 Cl 0.000000 17.536506 Mulliken charges: 1 1 C 0.437292 2 C 0.044259 3 C 0.055825 4 H 0.292049 5 H 0.242361 6 H 0.258360 7 H 0.319773 8 N -0.670746 9 N -0.662537 10 C -0.391246 11 H 0.247476 12 H 0.247488 13 H 0.241280 14 Cl -0.661635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.729341 2 C 0.286620 3 C 0.314185 8 N -0.670746 9 N -0.342764 10 C 0.344999 14 Cl -0.661635 Electronic spatial extent (au): = 1421.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6734 Y= 0.4097 Z= -0.0006 Tot= 13.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6920 YY= -40.7444 ZZ= -51.9799 XY= 5.8769 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2198 YY= 12.7277 ZZ= 1.4922 XY= 5.8769 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -157.7575 YYY= 3.1682 ZZZ= -0.0022 XYY= -12.8623 XXY= 4.4462 XXZ= 0.0015 XZZ= -3.5746 YZZ= -2.0880 YYZ= 0.0012 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1741.2800 YYYY= -237.3883 ZZZZ= -57.6551 XXXY= 51.1865 XXXZ= -0.0098 YYYX= 11.9711 YYYZ= -0.0076 ZZZX= 0.0083 ZZZY= 0.0033 XXYY= -286.0673 XXZZ= -268.1812 YYZZ= -62.3679 XXYZ= 0.0062 YYXZ= -0.0034 ZZXY= 4.8335 N-N= 3.314939315683D+02 E-N=-2.366142917477D+03 KE= 7.189104481176D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|HAMILTISLA|01-May-202 6|0||# opt freq b3lyp/3-21g geom=connectivity||ion pair a) optimisatio n||0,1|C,-0.8567445222,1.3682349765,0.0640775228|C,-1.6063205347,-0.73 10032006,-0.0916764076|C,-0.2370439514,-0.7517143799,-0.076780831|H,-0 .8221189806,2.4398098748,0.1394227408|H,-2.3275355659,-1.5247830111,-0 .1558571107|H,0.4475640063,-1.5775706673,-0.126338814|H,1.30628331,0.9 730553154,0.062334909|N,-1.9868768724,0.613402712,-0.002364686|N,0.203 2327001,0.5626689543,0.0202205488|C,-3.3736265117,1.1215262,0.01689909 97|H,-3.8849422248,0.8364419992,-0.9051608923|H,-3.9053265438,0.713219 5255,0.8791739741|H,-3.3452230201,2.2095610725,0.0923638607|Cl,2.82838 56312,1.7700225387,0.1360163129||Version=EM64W-G16RevC.01|State=1-A|HF =-722.6878976|RMSD=4.127e-009|RMSF=2.767e-005|Dipole=-5.214852,-1.3217 543,-0.154267|Quadrupole=-7.7618493,6.640277,1.1215723,-8.1866104,-0.6 779649,0.289358|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 11 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 21.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 14:15:22 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:\IH_ionpair_a_optimisation.chk" ------------------------ ion pair a) optimisation ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.8567445222,1.3682349765,0.0640775228 C,0,-1.6063205347,-0.7310032006,-0.0916764076 C,0,-0.2370439514,-0.7517143799,-0.076780831 H,0,-0.8221189806,2.4398098748,0.1394227408 H,0,-2.3275355659,-1.5247830111,-0.1558571107 H,0,0.4475640063,-1.5775706673,-0.126338814 H,0,1.30628331,0.9730553154,0.062334909 N,0,-1.9868768724,0.613402712,-0.002364686 N,0,0.2032327001,0.5626689543,0.0202205488 C,0,-3.3736265117,1.1215262,0.0168990997 H,0,-3.8849422248,0.8364419992,-0.9051608923 H,0,-3.9053265438,0.7132195255,0.8791739741 H,0,-3.3452230201,2.2095610725,0.0923638607 Cl,0,2.8283856312,1.7700225387,0.1360163129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0748 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3607 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3321 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3695 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0744 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4001 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3896 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1777 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.7197 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.477 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.091 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 125.6819 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 125.4236 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 108.8945 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 131.3477 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 106.5942 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 122.0582 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 130.4313 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 107.6527 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 121.9159 calculate D2E/DX2 analytically ! ! A10 A(1,8,2) 108.0623 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 126.0384 calculate D2E/DX2 analytically ! ! A12 A(2,8,10) 125.8993 calculate D2E/DX2 analytically ! ! A13 A(1,9,3) 108.7963 calculate D2E/DX2 analytically ! ! A14 A(1,9,7) 122.2355 calculate D2E/DX2 analytically ! ! A15 A(3,9,7) 128.9682 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 109.7995 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 109.8003 calculate D2E/DX2 analytically ! ! A18 A(8,10,13) 108.6348 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 109.9385 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 109.3225 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 109.322 calculate D2E/DX2 analytically ! ! A22 L(9,7,14,4,-1) 172.7654 calculate D2E/DX2 analytically ! ! A23 L(9,7,14,4,-2) 180.0227 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -179.9961 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,10) -0.0239 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 0.0195 calculate D2E/DX2 analytically ! ! D4 D(9,1,8,10) 179.9917 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,3) 179.9957 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,7) 0.0247 calculate D2E/DX2 analytically ! ! D7 D(8,1,9,3) -0.0199 calculate D2E/DX2 analytically ! ! D8 D(8,1,9,7) -179.9909 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) -0.0061 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,9) 179.9882 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,6) -179.9948 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0005 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,1) -0.0115 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,10) -179.9837 calculate D2E/DX2 analytically ! ! D15 D(5,2,8,1) 179.9985 calculate D2E/DX2 analytically ! ! D16 D(5,2,8,10) 0.0263 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,1) 0.0125 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,7) 179.981 calculate D2E/DX2 analytically ! ! D19 D(6,3,9,1) -179.9926 calculate D2E/DX2 analytically ! ! D20 D(6,3,9,7) -0.0241 calculate D2E/DX2 analytically ! ! D21 D(1,8,10,11) 119.5806 calculate D2E/DX2 analytically ! ! D22 D(1,8,10,12) -119.4336 calculate D2E/DX2 analytically ! ! D23 D(1,8,10,13) 0.0735 calculate D2E/DX2 analytically ! ! D24 D(2,8,10,11) -60.4521 calculate D2E/DX2 analytically ! ! D25 D(2,8,10,12) 60.5337 calculate D2E/DX2 analytically ! ! D26 D(2,8,10,13) -179.9592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856745 1.368235 0.064078 2 6 0 -1.606321 -0.731003 -0.091676 3 6 0 -0.237044 -0.751714 -0.076781 4 1 0 -0.822119 2.439810 0.139423 5 1 0 -2.327536 -1.524783 -0.155857 6 1 0 0.447564 -1.577571 -0.126339 7 1 0 1.306283 0.973055 0.062335 8 7 0 -1.986877 0.613403 -0.002365 9 7 0 0.203233 0.562669 0.020221 10 6 0 -3.373627 1.121526 0.016899 11 1 0 -3.884942 0.836442 -0.905161 12 1 0 -3.905327 0.713220 0.879174 13 1 0 -3.345223 2.209561 0.092364 14 17 0 2.828386 1.770023 0.136016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234485 0.000000 3 C 2.213155 1.369514 0.000000 4 H 1.074778 3.274513 3.251905 0.000000 5 H 3.252868 1.074410 2.230256 4.251055 0.000000 6 H 3.227267 2.221783 1.073863 4.221619 2.775759 7 H 2.198831 3.377987 2.318629 2.586002 4.414912 8 N 1.360656 1.400081 2.220585 2.170836 2.170587 9 N 1.332070 2.227239 1.389553 2.142245 3.285308 10 C 2.529385 2.562621 3.654580 2.874556 2.850808 11 H 3.223695 2.882839 4.063941 3.611486 2.926150 12 H 3.222930 2.883359 4.064010 3.610334 2.927348 13 H 2.627005 3.421194 4.296340 2.534025 3.878483 14 Cl 3.707667 5.096429 3.975085 3.711443 6.125721 6 7 8 9 10 6 H 0.000000 7 H 2.697905 0.000000 8 N 3.277535 3.313373 0.000000 9 N 2.159121 1.177672 2.190814 0.000000 10 C 4.680506 4.682485 1.477036 3.620256 0.000000 11 H 5.020421 5.282380 2.113632 4.200531 1.092205 12 H 5.020601 5.281630 2.113652 4.200086 1.092217 13 H 5.364274 4.813144 2.098047 3.912671 1.091019 14 Cl 4.116251 1.719704 4.954157 2.891806 6.236962 11 12 13 14 11 H 0.000000 12 H 1.788701 0.000000 13 H 1.780957 1.780962 0.000000 14 Cl 6.857433 6.856529 6.189390 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 -0.497552 -0.713466 -0.000033 2 6 0 -1.687769 1.177646 -0.000019 3 6 0 -0.355563 1.495130 -0.000065 4 1 0 -0.229725 -1.754339 -0.000022 5 1 0 -2.565199 1.797706 0.000061 6 1 0 0.132411 2.451719 -0.000117 7 1 0 1.527760 0.142673 -0.000182 8 7 0 -1.765676 -0.220265 0.000165 9 7 0 0.361296 0.304764 0.000100 10 6 0 -3.008485 -1.018426 -0.000067 11 1 0 -3.593884 -0.791798 0.893722 12 1 0 -3.592710 -0.793143 -0.894978 13 1 0 -2.743163 -2.076691 0.000899 14 17 0 3.187728 -0.306643 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8225190 0.8553313 0.7493419 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 331.4939315683 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:\IH_ionpair_a_optimisation.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) = -722.687897585 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0053 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 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= 7.33D+01 3.52D+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= 1.44D+01 1.00D+00. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.24D-02 4.37D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 5.62D-05 1.58D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 4.75D-08 3.53D-05. 17 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 2.94D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 1.21D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 230 with 45 vectors. Isotropic polarizability for W= 0.000000 55.98 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 -- -100.65854 -14.39021 -14.33820 -10.25640 -10.22674 Alpha occ. eigenvalues -- -10.21730 -10.20928 -9.22621 -6.99558 -6.99121 Alpha occ. eigenvalues -- -6.99104 -1.09983 -0.96546 -0.82452 -0.78511 Alpha occ. eigenvalues -- -0.67986 -0.66115 -0.64737 -0.60782 -0.53264 Alpha occ. eigenvalues -- -0.51443 -0.50631 -0.49427 -0.48384 -0.46315 Alpha occ. eigenvalues -- -0.45468 -0.34294 -0.29820 -0.21339 -0.18896 Alpha occ. eigenvalues -- -0.18746 Alpha virt. eigenvalues -- -0.03572 -0.00053 0.06698 0.09079 0.09376 Alpha virt. eigenvalues -- 0.11246 0.12951 0.13512 0.14781 0.18125 Alpha virt. eigenvalues -- 0.20780 0.23108 0.32871 0.35072 0.41479 Alpha virt. eigenvalues -- 0.57008 0.59402 0.60637 0.63804 0.64422 Alpha virt. eigenvalues -- 0.67786 0.68796 0.69274 0.71392 0.72332 Alpha virt. eigenvalues -- 0.75978 0.76969 0.79527 0.79606 0.82771 Alpha virt. eigenvalues -- 0.91008 0.93681 0.96002 0.97401 1.03820 Alpha virt. eigenvalues -- 1.04391 1.11650 1.12818 1.16948 1.18423 Alpha virt. eigenvalues -- 1.28099 1.33960 1.48676 1.64814 1.66179 Alpha virt. eigenvalues -- 1.67855 1.75299 1.91971 2.65057 2.70186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807551 -0.129663 -0.148346 0.369432 0.002962 0.003339 2 C -0.129663 5.011560 0.545036 0.001831 0.376457 -0.033004 3 C -0.148346 0.545036 4.928520 0.002908 -0.023302 0.384996 4 H 0.369432 0.001831 0.002908 0.388888 -0.000024 -0.000025 5 H 0.002962 0.376457 -0.023302 -0.000024 0.430262 -0.000830 6 H 0.003339 -0.033004 0.384996 -0.000025 -0.000830 0.412421 7 H -0.015477 0.001008 -0.004107 0.000390 0.000007 0.000019 8 N 0.325141 0.270666 -0.048825 -0.032074 -0.032186 0.002391 9 N 0.383362 -0.054907 0.304222 -0.027267 0.003024 -0.028146 10 C -0.035703 -0.032750 0.002367 0.000398 0.000824 -0.000035 11 H 0.000650 -0.001294 0.000135 -0.000021 0.000225 0.000000 12 H 0.000643 -0.001290 0.000135 -0.000021 0.000223 0.000000 13 H -0.001860 0.002183 -0.000136 0.001594 -0.000002 0.000001 14 Cl 0.000678 -0.000092 0.000575 0.001941 0.000001 0.000513 7 8 9 10 11 12 1 C -0.015477 0.325141 0.383362 -0.035703 0.000650 0.000643 2 C 0.001008 0.270666 -0.054907 -0.032750 -0.001294 -0.001290 3 C -0.004107 -0.048825 0.304222 0.002367 0.000135 0.000135 4 H 0.000390 -0.032074 -0.027267 0.000398 -0.000021 -0.000021 5 H 0.000007 -0.032186 0.003024 0.000824 0.000225 0.000223 6 H 0.000019 0.002391 -0.028146 -0.000035 0.000000 0.000000 7 H 0.406056 0.000897 0.086718 0.000011 0.000000 0.000000 8 N 0.000897 7.145534 -0.089239 0.220363 -0.032815 -0.032834 9 N 0.086718 -0.089239 7.165395 0.002582 -0.000054 -0.000053 10 C 0.000011 0.220363 0.002582 5.137541 0.363556 0.363545 11 H 0.000000 -0.032815 -0.000054 0.363556 0.475601 -0.029919 12 H 0.000000 -0.032834 -0.000053 0.363545 -0.029919 0.475637 13 H 0.000000 -0.026234 0.000055 0.368545 -0.023542 -0.023554 14 Cl 0.204704 -0.000040 -0.083155 0.000002 0.000000 0.000000 13 14 1 C -0.001860 0.000678 2 C 0.002183 -0.000092 3 C -0.000136 0.000575 4 H 0.001594 0.001941 5 H -0.000002 0.000001 6 H 0.000001 0.000513 7 H 0.000000 0.204704 8 N -0.026234 -0.000040 9 N 0.000055 -0.083155 10 C 0.368545 0.000002 11 H -0.023542 0.000000 12 H -0.023554 0.000000 13 H 0.461672 0.000000 14 Cl 0.000000 17.536506 Mulliken charges: 1 1 C 0.437292 2 C 0.044259 3 C 0.055825 4 H 0.292049 5 H 0.242361 6 H 0.258360 7 H 0.319773 8 N -0.670746 9 N -0.662537 10 C -0.391246 11 H 0.247477 12 H 0.247488 13 H 0.241280 14 Cl -0.661635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.729341 2 C 0.286620 3 C 0.314185 8 N -0.670746 9 N -0.342763 10 C 0.344999 14 Cl -0.661635 APT charges: 1 1 C 0.243162 2 C -0.001411 3 C 0.020031 4 H 0.144064 5 H 0.107471 6 H 0.128965 7 H 0.938380 8 N -0.362512 9 N -0.693266 10 C 0.299503 11 H 0.015983 12 H 0.015884 13 H 0.048654 14 Cl -0.904908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387226 2 C 0.106061 3 C 0.148997 8 N -0.362512 9 N 0.245114 10 C 0.380023 14 Cl -0.904908 Electronic spatial extent (au): = 1421.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6734 Y= 0.4097 Z= -0.0006 Tot= 13.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6919 YY= -40.7444 ZZ= -51.9799 XY= 5.8769 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2198 YY= 12.7277 ZZ= 1.4922 XY= 5.8769 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -157.7575 YYY= 3.1682 ZZZ= -0.0022 XYY= -12.8623 XXY= 4.4462 XXZ= 0.0015 XZZ= -3.5746 YZZ= -2.0880 YYZ= 0.0012 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1741.2800 YYYY= -237.3883 ZZZZ= -57.6551 XXXY= 51.1865 XXXZ= -0.0098 YYYX= 11.9711 YYYZ= -0.0076 ZZZX= 0.0083 ZZZY= 0.0033 XXYY= -286.0673 XXZZ= -268.1812 YYZZ= -62.3679 XXYZ= 0.0062 YYXZ= -0.0034 ZZXY= 4.8335 N-N= 3.314939315683D+02 E-N=-2.366142916523D+03 KE= 7.189104476269D+02 Exact polarizability: 87.242 -1.992 56.512 0.002 0.000 24.195 Approx polarizability: 114.666 -3.761 83.707 0.001 0.000 30.207 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 --- -4.3494 -1.2388 -0.0035 -0.0013 0.0009 2.7862 Low frequencies --- 36.3762 63.8283 80.3809 Diagonal vibrational polarizability: 128.9039575 74.5669566 16.4506486 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 -- 36.3760 63.8281 80.3809 Red. masses -- 5.2168 1.6725 1.8004 Frc consts -- 0.0041 0.0040 0.0069 IR Inten -- 4.7146 0.6814 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.16 0.00 0.00 0.00 0.12 0.00 0.00 0.14 2 6 -0.10 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.11 3 6 -0.14 0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.01 4 1 0.30 0.20 0.00 0.00 0.00 0.18 0.00 0.00 0.22 5 1 -0.18 -0.11 0.00 0.00 0.00 -0.12 0.00 0.00 -0.25 6 1 -0.27 0.25 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 7 1 0.00 0.28 0.00 0.00 0.00 0.11 0.00 0.00 0.14 8 7 0.09 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 9 7 0.02 0.27 0.00 0.00 0.00 0.13 0.00 0.00 0.16 10 6 0.19 -0.18 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 11 1 0.16 -0.25 0.00 -0.30 0.35 -0.39 0.21 -0.39 0.19 12 1 0.16 -0.25 0.00 0.30 -0.35 -0.39 -0.21 0.39 0.19 13 1 0.34 -0.14 0.00 0.00 0.00 0.40 0.00 0.00 -0.58 14 17 -0.09 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 237.1881 267.1989 351.6599 Red. masses -- 3.2492 13.3525 2.6837 Frc consts -- 0.1077 0.5617 0.1955 IR Inten -- 5.4541 61.4861 0.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.15 0.09 0.00 0.15 -0.04 0.00 2 6 0.00 0.00 0.13 -0.27 0.01 0.00 -0.03 -0.16 0.00 3 6 0.00 0.00 -0.15 -0.29 0.10 0.00 -0.09 0.00 0.00 4 1 0.00 0.00 0.18 -0.10 0.10 0.00 0.30 0.00 0.00 5 1 0.00 0.00 0.20 -0.31 -0.04 0.00 -0.11 -0.27 0.00 6 1 0.00 0.00 -0.34 -0.39 0.15 0.00 -0.20 0.06 0.00 7 1 0.00 0.00 -0.16 -0.13 0.11 0.00 0.04 0.14 0.00 8 7 0.00 0.00 0.27 -0.19 0.01 0.00 0.10 -0.14 0.00 9 7 0.00 0.00 -0.14 -0.15 0.13 0.00 0.04 0.08 0.00 10 6 0.00 0.00 -0.19 -0.19 -0.04 0.00 -0.11 0.20 0.00 11 1 -0.19 -0.29 -0.24 -0.19 -0.05 0.00 -0.03 0.42 0.00 12 1 0.19 0.29 -0.24 -0.19 -0.05 0.00 -0.04 0.42 0.00 13 1 0.00 0.00 -0.49 -0.17 -0.03 0.00 -0.50 0.10 0.00 14 17 0.00 0.00 0.01 0.49 -0.12 0.00 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 651.0073 663.7892 666.9238 Red. masses -- 3.0174 4.4136 2.8396 Frc consts -- 0.7535 1.1458 0.7442 IR Inten -- 11.3682 11.3850 17.9698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 -0.09 -0.09 0.00 0.00 0.00 -0.20 2 6 0.00 0.00 -0.24 -0.14 -0.04 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.17 -0.15 -0.08 0.00 0.00 0.00 -0.18 4 1 0.00 0.00 -0.39 -0.25 -0.14 0.00 0.00 0.00 -0.72 5 1 0.00 0.00 -0.68 -0.23 -0.17 0.00 0.00 0.00 0.06 6 1 0.00 0.00 0.37 -0.11 -0.11 0.00 0.00 0.00 -0.50 7 1 0.00 0.00 -0.06 -0.19 -0.03 0.00 0.00 0.00 0.26 8 7 0.00 0.00 0.26 0.08 0.07 0.00 0.00 0.00 0.10 9 7 0.00 0.00 -0.06 -0.13 -0.10 0.00 0.00 0.00 0.26 10 6 0.00 0.00 0.03 0.38 0.24 0.00 0.00 0.00 0.01 11 1 -0.15 -0.11 -0.05 0.34 0.19 -0.01 -0.04 -0.03 -0.01 12 1 0.15 0.11 -0.05 0.34 0.19 0.01 0.04 0.03 -0.01 13 1 0.00 0.00 -0.06 0.35 0.23 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 785.9420 875.8933 880.1544 Red. masses -- 1.2435 1.4127 2.7979 Frc consts -- 0.4526 0.6386 1.2770 IR Inten -- 40.1320 50.4432 657.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.18 0.03 0.12 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 -0.01 -0.13 -0.04 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.09 -0.15 0.00 4 1 0.00 0.00 -0.21 0.00 0.00 0.92 -0.32 0.03 0.00 5 1 0.00 0.00 0.81 0.00 0.00 0.11 -0.06 0.07 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.23 -0.36 -0.02 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.22 0.73 -0.24 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.05 -0.07 0.08 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.04 0.26 -0.04 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.00 11 1 -0.02 -0.02 0.00 -0.04 -0.03 -0.01 -0.04 -0.05 0.00 12 1 0.02 0.02 0.00 0.04 0.03 -0.01 -0.04 -0.05 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.11 0.06 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 920.5129 1032.2763 1072.4396 Red. masses -- 1.3923 3.2817 1.8699 Frc consts -- 0.6951 2.0603 1.2671 IR Inten -- 1.5353 3.5820 47.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.16 -0.10 0.00 -0.07 0.00 0.00 2 6 0.00 0.00 0.11 -0.18 0.32 0.00 -0.04 0.08 0.00 3 6 0.00 0.00 -0.15 -0.08 -0.12 0.00 0.00 0.19 0.00 4 1 0.00 0.00 -0.14 0.36 -0.07 0.00 -0.42 -0.09 0.00 5 1 0.00 0.00 -0.52 -0.11 0.46 0.00 -0.33 -0.32 0.00 6 1 0.00 0.00 0.82 0.38 -0.36 0.00 0.09 0.16 0.00 7 1 0.00 0.00 0.07 0.01 0.21 0.00 0.17 -0.37 0.00 8 7 0.00 0.00 -0.01 0.08 0.00 0.00 0.06 -0.06 0.00 9 7 0.00 0.00 0.01 0.01 -0.05 0.00 0.06 -0.09 0.00 10 6 0.00 0.00 0.00 -0.03 -0.06 0.00 0.03 -0.08 0.00 11 1 0.02 0.01 0.01 0.01 0.11 -0.02 0.10 0.23 -0.03 12 1 -0.02 -0.01 0.01 0.01 0.11 0.02 0.09 0.23 0.03 13 1 0.00 0.00 0.01 -0.29 -0.13 0.00 -0.42 -0.19 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 -- 1098.5492 1112.1433 1131.4380 Red. masses -- 1.8862 1.0986 1.3476 Frc consts -- 1.3411 0.8006 1.0165 IR Inten -- 15.8186 67.9252 26.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.14 0.00 0.00 0.00 0.03 -0.02 0.10 0.00 2 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 3 6 -0.03 0.14 0.00 0.00 0.00 0.02 0.09 -0.06 0.00 4 1 0.07 -0.17 0.00 0.00 0.00 -0.11 0.10 0.14 0.00 5 1 -0.30 -0.36 0.00 0.00 0.00 0.02 -0.39 -0.49 0.00 6 1 0.06 0.10 0.00 0.00 0.00 -0.06 0.65 -0.35 0.00 7 1 0.07 -0.05 0.00 0.00 0.00 0.99 0.02 0.00 0.00 8 7 0.02 0.07 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 9 7 0.02 -0.07 0.00 0.00 0.00 -0.08 -0.01 0.04 0.00 10 6 -0.10 0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 11 1 -0.18 -0.37 0.06 0.04 0.02 0.01 0.00 -0.01 0.01 12 1 -0.18 -0.37 -0.06 -0.04 -0.02 0.01 0.00 -0.01 -0.01 13 1 0.51 0.22 0.00 0.00 0.00 0.02 0.04 0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1167.2945 1184.4922 1289.3712 Red. masses -- 1.3172 1.3617 2.1358 Frc consts -- 1.0575 1.1257 2.0920 IR Inten -- 0.0205 315.0904 255.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.03 0.00 0.04 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.10 0.00 4 1 0.00 0.00 -0.04 0.75 0.26 0.00 0.33 0.15 0.00 5 1 0.00 0.00 -0.01 0.02 0.07 0.00 -0.24 -0.41 0.00 6 1 0.00 0.00 0.00 -0.04 0.06 0.00 -0.58 0.19 0.00 7 1 0.00 0.00 0.08 0.08 -0.57 0.00 -0.28 -0.14 0.00 8 7 0.00 0.00 -0.08 -0.07 -0.07 0.00 0.13 0.20 0.00 9 7 0.00 0.00 0.00 -0.02 -0.09 0.00 -0.04 -0.07 0.00 10 6 0.00 0.00 0.14 0.04 0.04 0.00 -0.07 -0.10 0.00 11 1 -0.58 -0.24 -0.19 0.00 -0.03 -0.01 0.03 0.15 0.00 12 1 0.58 0.24 -0.19 0.00 -0.03 0.01 0.03 0.15 0.00 13 1 0.00 0.00 -0.31 0.05 0.05 0.00 -0.13 -0.11 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 -- 1325.7356 1370.0493 1424.4524 Red. masses -- 2.0199 3.3796 2.0218 Frc consts -- 2.0916 3.7375 2.4170 IR Inten -- 10.3196 29.2529 406.9434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 0.00 0.11 -0.14 0.00 -0.03 0.13 0.00 2 6 0.00 0.12 0.00 -0.07 -0.17 0.00 0.07 -0.01 0.00 3 6 0.12 -0.05 0.00 0.04 0.13 0.00 -0.12 0.06 0.00 4 1 0.37 -0.01 0.00 0.35 -0.11 0.00 0.14 0.19 0.00 5 1 -0.36 -0.37 0.00 0.13 0.11 0.00 0.04 -0.08 0.00 6 1 -0.41 0.23 0.00 0.26 0.03 0.00 0.15 -0.08 0.00 7 1 0.18 0.51 0.00 0.13 0.20 0.00 -0.19 0.89 0.00 8 7 -0.10 -0.06 0.00 -0.21 0.22 0.00 -0.01 -0.02 0.00 9 7 0.08 0.06 0.00 0.02 -0.03 0.00 0.07 -0.19 0.00 10 6 0.06 0.03 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.02 0.01 0.36 -0.17 0.02 0.01 0.01 12 1 0.01 0.00 0.02 0.01 0.36 0.17 0.02 0.01 -0.01 13 1 -0.03 0.01 0.00 -0.39 -0.20 0.00 0.02 0.01 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 -- 1472.2982 1513.5261 1541.9192 Red. masses -- 1.5772 2.3333 1.8402 Frc consts -- 2.0143 3.1493 2.5777 IR Inten -- 28.5098 1222.8625 210.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.00 0.11 0.08 0.00 0.16 0.04 0.00 2 6 -0.07 -0.05 0.00 -0.20 -0.03 0.00 0.09 0.08 0.00 3 6 0.00 0.04 0.00 0.21 0.02 0.00 -0.02 -0.04 0.00 4 1 0.26 0.03 0.00 -0.24 0.00 0.00 -0.28 -0.07 0.00 5 1 0.12 0.23 0.00 -0.07 0.23 0.00 -0.14 -0.26 0.00 6 1 0.13 -0.01 0.00 -0.29 0.31 0.00 -0.11 0.00 0.00 7 1 0.01 0.00 0.00 -0.73 0.11 0.00 0.14 -0.01 0.00 8 7 0.06 0.00 0.00 -0.04 -0.05 0.00 -0.13 -0.05 0.00 9 7 0.07 0.02 0.00 0.02 -0.08 0.00 -0.08 -0.02 0.00 10 6 -0.10 -0.05 0.00 -0.01 0.03 0.00 -0.03 -0.05 0.00 11 1 0.35 0.29 0.19 0.11 -0.05 0.09 0.18 0.43 0.01 12 1 0.35 0.29 -0.19 0.11 -0.05 -0.09 0.18 0.43 -0.01 13 1 0.54 0.12 0.00 0.06 0.05 0.00 0.54 0.11 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 -- 1551.1792 1572.9577 1622.0056 Red. masses -- 1.0412 1.0915 1.7166 Frc consts -- 1.4761 1.5912 2.6608 IR Inten -- 16.3887 243.2733 2217.2779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.03 0.00 4 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.06 0.00 5 1 0.00 0.00 0.00 -0.01 -0.06 0.00 0.06 0.18 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.11 0.16 0.00 7 1 0.00 0.00 0.00 0.17 0.02 0.00 0.85 0.35 0.00 8 7 0.00 0.00 -0.02 -0.04 0.02 0.00 0.09 -0.01 0.00 9 7 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 -0.07 0.00 10 6 0.00 0.00 -0.05 -0.03 0.03 0.00 -0.02 0.00 0.00 11 1 -0.07 -0.49 0.06 0.47 -0.24 0.37 -0.08 0.00 -0.04 12 1 0.07 0.49 0.06 0.47 -0.24 -0.37 -0.08 0.00 0.04 13 1 0.00 0.00 0.71 -0.35 -0.07 0.00 0.06 0.02 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 -- 3079.9475 3150.1233 3167.2792 Red. masses -- 1.0309 1.1050 1.1032 Frc consts -- 5.7615 6.4602 6.5205 IR Inten -- 12.3860 6.4356 2.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 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 1 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.02 0.00 0.00 0.00 -0.09 0.05 -0.08 0.00 11 1 0.32 -0.13 -0.51 -0.38 0.16 0.57 -0.17 0.06 0.29 12 1 0.32 -0.13 0.51 0.38 -0.16 0.57 -0.17 0.06 -0.29 13 1 -0.13 0.47 0.00 0.00 0.00 -0.03 -0.22 0.84 0.00 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 -- 3314.5871 3321.0936 3337.8908 Red. masses -- 1.0928 1.0997 1.1091 Frc consts -- 7.0735 7.1461 7.2809 IR Inten -- 5.1390 16.8317 2.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.09 0.00 0.00 0.02 0.00 2 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 3 6 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.04 -0.07 0.00 4 1 0.03 -0.11 0.00 -0.24 0.94 0.00 0.05 -0.20 0.00 5 1 0.68 -0.48 0.00 -0.01 0.01 0.00 -0.45 0.31 0.00 6 1 0.24 0.48 0.00 0.11 0.21 0.00 0.37 0.72 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.01 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 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 -- 309.958832109.990852408.43483 X 0.99985 0.01726 0.00000 Y -0.01726 0.99985 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27944 0.04105 0.03596 Rotational constants (GHZ): 5.82252 0.85533 0.74934 Zero-point vibrational energy 289100.9 (Joules/Mol) 69.09678 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.34 91.83 115.65 341.26 384.44 (Kelvin) 505.96 936.65 955.04 959.55 1130.80 1260.22 1266.35 1324.41 1485.22 1543.00 1580.57 1600.13 1627.89 1679.48 1704.22 1855.12 1907.44 1971.20 2049.47 2118.31 2177.63 2218.48 2231.80 2263.14 2333.70 4431.36 4532.32 4557.01 4768.95 4778.31 4802.48 Zero-point correction= 0.110113 (Hartree/Particle) Thermal correction to Energy= 0.117583 Thermal correction to Enthalpy= 0.118528 Thermal correction to Gibbs Free Energy= 0.075951 Sum of electronic and zero-point Energies= -722.577785 Sum of electronic and thermal Energies= -722.570314 Sum of electronic and thermal Enthalpies= -722.569370 Sum of electronic and thermal Free Energies= -722.611946 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.785 24.682 89.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.845 Vibrational 72.007 18.720 20.552 Vibration 1 0.594 1.982 5.447 Vibration 2 0.597 1.972 4.335 Vibration 3 0.600 1.962 3.882 Vibration 4 0.656 1.784 1.824 Vibration 5 0.672 1.733 1.614 Vibration 6 0.728 1.572 1.159 Q Log10(Q) Ln(Q) Total Bot 0.116085D-34 -34.935222 -80.441322 Total V=0 0.516506D+16 15.713075 36.180693 Vib (Bot) 0.512662D-48 -48.290169 -111.192223 Vib (Bot) 1 0.568944D+01 0.755069 1.738611 Vib (Bot) 2 0.323381D+01 0.509714 1.173660 Vib (Bot) 3 0.256194D+01 0.408569 0.940765 Vib (Bot) 4 0.827742D+00 -0.082105 -0.189054 Vib (Bot) 5 0.724314D+00 -0.140073 -0.322530 Vib (Bot) 6 0.524087D+00 -0.280597 -0.646098 Vib (V=0) 0.228102D+03 2.358129 5.429792 Vib (V=0) 1 0.621136D+01 0.793187 1.826380 Vib (V=0) 2 0.377223D+01 0.576599 1.327667 Vib (V=0) 3 0.311028D+01 0.492799 1.134711 Vib (V=0) 4 0.146704D+01 0.166441 0.383243 Vib (V=0) 5 0.138013D+01 0.139920 0.322179 Vib (V=0) 6 0.122434D+01 0.087902 0.202401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.449268D+06 5.652505 13.015375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015112 0.000018928 -0.000049125 2 6 -0.000034849 0.000049755 -0.000015572 3 6 -0.000025560 0.000047393 -0.000013902 4 1 -0.000007891 0.000005518 0.000000630 5 1 0.000017180 -0.000029981 0.000001565 6 1 -0.000013570 -0.000021656 -0.000002462 7 1 -0.000024715 0.000045453 -0.000018105 8 7 0.000072740 -0.000045405 0.000035671 9 7 0.000029517 -0.000037932 0.000058214 10 6 0.000007958 -0.000005235 0.000007117 11 1 -0.000001568 -0.000002728 -0.000014527 12 1 -0.000004025 -0.000004205 0.000008755 13 1 0.000007260 0.000008934 -0.000001662 14 17 -0.000037588 -0.000028839 0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072740 RMS 0.000027674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052988 RMS 0.000018057 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 --- 0.00038 0.00651 0.00826 0.00837 0.01293 Eigenvalues --- 0.01558 0.02206 0.02728 0.03519 0.05216 Eigenvalues --- 0.05989 0.06546 0.06587 0.07529 0.10187 Eigenvalues --- 0.10460 0.11171 0.13407 0.14755 0.18311 Eigenvalues --- 0.18547 0.19492 0.23022 0.23980 0.31245 Eigenvalues --- 0.34335 0.34385 0.35040 0.35688 0.38092 Eigenvalues --- 0.38674 0.38705 0.39421 0.44351 0.47137 Eigenvalues --- 0.55475 Angle between quadratic step and forces= 68.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044338 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00001 0.00000 0.00001 0.00001 2.03105 R2 2.57127 -0.00002 0.00000 -0.00001 -0.00001 2.57125 R3 2.51725 -0.00003 0.00000 -0.00001 -0.00001 2.51724 R4 2.58801 -0.00003 0.00000 -0.00002 -0.00002 2.58799 R5 2.03034 0.00001 0.00000 0.00003 0.00003 2.03037 R6 2.64577 -0.00005 0.00000 -0.00017 -0.00017 2.64560 R7 2.02931 0.00001 0.00000 0.00002 0.00002 2.02933 R8 2.62587 -0.00001 0.00000 -0.00007 -0.00007 2.62581 R9 2.22548 -0.00005 0.00000 -0.00002 -0.00002 2.22546 R10 3.24977 -0.00005 0.00000 -0.00070 -0.00070 3.24907 R11 2.79119 -0.00001 0.00000 -0.00001 -0.00001 2.79119 R12 2.06397 0.00001 0.00000 0.00004 0.00004 2.06401 R13 2.06399 0.00001 0.00000 0.00002 0.00002 2.06401 R14 2.06173 0.00001 0.00000 0.00003 0.00003 2.06175 A1 2.19356 0.00000 0.00000 -0.00006 -0.00006 2.19350 A2 2.18905 0.00002 0.00000 0.00011 0.00011 2.18917 A3 1.90057 -0.00002 0.00000 -0.00005 -0.00005 1.90051 A4 2.29245 -0.00002 0.00000 -0.00031 -0.00031 2.29214 A5 1.86042 -0.00002 0.00000 -0.00005 -0.00005 1.86037 A6 2.13032 0.00004 0.00000 0.00036 0.00036 2.13068 A7 2.27646 -0.00003 0.00000 -0.00025 -0.00025 2.27620 A8 1.87889 0.00001 0.00000 0.00004 0.00004 1.87894 A9 2.12783 0.00002 0.00000 0.00021 0.00021 2.12804 A10 1.88604 0.00003 0.00000 0.00008 0.00008 1.88613 A11 2.19978 -0.00002 0.00000 -0.00008 -0.00008 2.19971 A12 2.19736 -0.00001 0.00000 0.00000 0.00000 2.19735 A13 1.89885 0.00000 0.00000 -0.00003 -0.00003 1.89883 A14 2.13341 -0.00003 0.00000 -0.00036 -0.00036 2.13305 A15 2.25092 0.00003 0.00000 0.00039 0.00039 2.25131 A16 1.91636 -0.00001 0.00000 0.00000 0.00000 1.91637 A17 1.91638 0.00000 0.00000 -0.00001 -0.00001 1.91637 A18 1.89603 -0.00001 0.00000 -0.00005 -0.00005 1.89598 A19 1.91879 0.00000 0.00000 0.00003 0.00003 1.91882 A20 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A21 1.90803 0.00001 0.00000 0.00002 0.00002 1.90805 A22 3.01532 0.00002 0.00000 0.00042 0.00042 3.01574 A23 3.14199 -0.00002 0.00000 -0.00040 -0.00040 3.14159 D1 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D2 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D3 0.00034 -0.00002 0.00000 -0.00034 -0.00034 0.00000 D4 3.14145 -0.00001 0.00000 0.00014 0.00014 -3.14159 D5 3.14152 0.00001 0.00000 0.00008 0.00008 3.14159 D6 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D7 -0.00035 0.00002 0.00000 0.00035 0.00035 0.00000 D8 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D9 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D10 3.14139 0.00001 0.00000 0.00021 0.00021 -3.14159 D11 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00020 0.00001 0.00000 0.00020 0.00020 0.00000 D14 -3.14131 0.00000 0.00000 -0.00028 -0.00028 3.14159 D15 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D16 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D17 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D18 3.14126 0.00000 0.00000 0.00033 0.00033 3.14159 D19 -3.14146 -0.00001 0.00000 -0.00013 -0.00013 3.14159 D20 -0.00042 0.00001 0.00000 0.00042 0.00042 0.00000 D21 2.08707 -0.00001 0.00000 -0.00130 -0.00130 2.08577 D22 -2.08451 0.00000 0.00000 -0.00127 -0.00127 -2.08578 D23 0.00128 0.00000 0.00000 -0.00128 -0.00128 0.00000 D24 -1.05509 0.00000 0.00000 -0.00073 -0.00073 -1.05582 D25 1.05651 0.00000 0.00000 -0.00070 -0.00070 1.05582 D26 -3.14088 0.00001 0.00000 -0.00071 -0.00071 3.14159 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-8.033845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3607 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3321 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0744 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4001 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1777 -DE/DX = -0.0001 ! ! R10 R(7,14) 1.7197 -DE/DX = 0.0 ! ! R11 R(8,10) 1.477 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0922 -DE/DX = 0.0 ! ! R14 R(10,13) 1.091 -DE/DX = 0.0 ! ! A1 A(4,1,8) 125.6819 -DE/DX = 0.0 ! ! A2 A(4,1,9) 125.4236 -DE/DX = 0.0 ! ! A3 A(8,1,9) 108.8945 -DE/DX = 0.0 ! ! A4 A(3,2,5) 131.3477 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.5942 -DE/DX = 0.0 ! ! A6 A(5,2,8) 122.0582 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.4313 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.6527 -DE/DX = 0.0 ! ! A9 A(6,3,9) 121.9159 -DE/DX = 0.0 ! ! A10 A(1,8,2) 108.0623 -DE/DX = 0.0 ! ! A11 A(1,8,10) 126.0384 -DE/DX = 0.0 ! ! A12 A(2,8,10) 125.8993 -DE/DX = 0.0 ! ! A13 A(1,9,3) 108.7963 -DE/DX = 0.0 ! ! A14 A(1,9,7) 122.2355 -DE/DX = 0.0 ! ! A15 A(3,9,7) 128.9682 -DE/DX = 0.0 ! ! A16 A(8,10,11) 109.7995 -DE/DX = 0.0 ! ! A17 A(8,10,12) 109.8003 -DE/DX = 0.0 ! ! A18 A(8,10,13) 108.6348 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.9385 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.3225 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.322 -DE/DX = 0.0 ! ! A22 L(9,7,14,4,-1) 172.7654 -DE/DX = 0.0 ! ! A23 L(9,7,14,4,-2) 180.0227 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -179.9961 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) -0.0239 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.0195 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) -180.0083 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 179.9957 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) 0.0247 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) -0.0199 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -179.9909 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) -0.0061 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -180.0118 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) -179.9948 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0005 -DE/DX = 0.0 ! ! D13 D(3,2,8,1) -0.0115 -DE/DX = 0.0 ! ! D14 D(3,2,8,10) 180.0163 -DE/DX = 0.0 ! ! D15 D(5,2,8,1) 179.9985 -DE/DX = 0.0 ! ! D16 D(5,2,8,10) 0.0263 -DE/DX = 0.0 ! ! D17 D(2,3,9,1) 0.0125 -DE/DX = 0.0 ! ! D18 D(2,3,9,7) 179.981 -DE/DX = 0.0 ! ! D19 D(6,3,9,1) 180.0074 -DE/DX = 0.0 ! ! D20 D(6,3,9,7) -0.0241 -DE/DX = 0.0 ! ! D21 D(1,8,10,11) 119.5806 -DE/DX = 0.0 ! ! D22 D(1,8,10,12) -119.4336 -DE/DX = 0.0 ! ! D23 D(1,8,10,13) 0.0735 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) -60.4521 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) 60.5337 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) 180.0408 -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 0.538196D+01 0.136796D+02 0.456302D+02 x -0.521485D+01 -0.132548D+02 -0.442134D+02 y -0.132175D+01 -0.335956D+01 -0.112063D+02 z -0.154267D+00 -0.392108D+00 -0.130793D+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 0.559832D+02 0.829585D+01 0.923038D+01 aniso 0.547152D+02 0.810795D+01 0.902132D+01 xx 0.849284D+02 0.125851D+02 0.140028D+02 yx 0.826548D+01 0.122482D+01 0.136279D+01 yy 0.586354D+02 0.868887D+01 0.966768D+01 zx 0.129942D+01 0.192555D+00 0.214246D+00 zy 0.250643D+01 0.371415D+00 0.413255D+00 zz 0.243858D+02 0.361360D+01 0.402067D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.57022905 2.85141357 0.93027736 6 0.06908079 -0.59450869 3.28547575 6 0.19244681 -1.25822008 0.78706682 1 -0.92617385 4.76959447 0.36548020 1 0.27348639 -1.69728684 4.97792404 1 0.52728924 -3.06189935 -0.08052274 1 -0.25382091 1.14880532 -2.84683892 7 -0.41382849 2.00592706 3.35352082 7 -0.21062762 0.91256245 -0.63435760 6 -0.70140179 3.55746337 5.65586683 1 -2.29006016 2.86097612 6.77436315 1 1.03290540 3.48012022 6.77222373 1 -1.06514104 5.50775371 5.09481705 17 -0.39171040 1.89086565 -6.00774589 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.538196D+01 0.136796D+02 0.456302D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.538196D+01 0.136796D+02 0.456302D+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 0.559832D+02 0.829585D+01 0.923038D+01 aniso 0.547152D+02 0.810795D+01 0.902132D+01 xx 0.252679D+02 0.374431D+01 0.416611D+01 yx -0.578107D+01 -0.856667D+00 -0.953170D+00 yy 0.553477D+02 0.820168D+01 0.912560D+01 zx 0.193675D+00 0.286997D-01 0.319327D-01 zy -0.105037D+01 -0.155649D+00 -0.173183D+00 zz 0.873341D+02 0.129416D+02 0.143994D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|HAMILTISLA|01-May-202 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ||ion pair a) optimisation||0,1|C,-0.8567445222,1.3682349765,0.0640775 228|C,-1.6063205347,-0.7310032006,-0.0916764076|C,-0.2370439514,-0.751 7143799,-0.076780831|H,-0.8221189806,2.4398098748,0.1394227408|H,-2.32 75355659,-1.5247830111,-0.1558571107|H,0.4475640063,-1.5775706673,-0.1 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K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 42.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 14:19:08 2026.