Entering Link 1 = C:\G16W\l1.exe PID= 10640. 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_b_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 b optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.00629 1.17183 0. C -1.71356 -1.00492 0. C -0.29902 -1.00492 0. H -1.00629 2.23575 0. H -2.32383 -1.86074 0.16445 H 0.32633 -1.86564 0. H 1.14994 0.66915 0. N -2.15067 0.34039 0. N 0.13809 0.34039 0. C -3.54873 0.79464 0. H -3.88648 0.90933 -1.00879 H -4.15863 0.07174 0.50032 H -3.61869 1.7335 0.50847 Cl -3.7039 -1.14509 0. Add virtual bond connecting atoms Cl14 and H12 Dist= 2.63D+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(8,10) 1.47 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.392 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) 125.0024 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 A(10,12,14) 103.669 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) 10.8771 estimate D2E/DX2 ! ! D10 D(5,2,3,9) -169.1229 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) 168.9853 estimate D2E/DX2 ! ! D16 D(5,2,8,10) -11.0147 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) 89.7329 estimate D2E/DX2 ! ! D22 D(1,8,10,12) -150.2671 estimate D2E/DX2 ! ! D23 D(1,8,10,13) -30.2671 estimate D2E/DX2 ! ! D24 D(2,8,10,11) -90.2671 estimate D2E/DX2 ! ! D25 D(2,8,10,12) 29.7329 estimate D2E/DX2 ! ! D26 D(2,8,10,13) 149.7329 estimate D2E/DX2 ! ! D27 D(8,10,12,14) -43.948 estimate D2E/DX2 ! ! D28 D(11,10,12,14) 76.052 estimate D2E/DX2 ! ! D29 D(13,10,12,14) -163.948 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= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006289 1.171829 0.000000 2 6 0 -1.713557 -1.004917 0.000000 3 6 0 -0.299021 -1.004917 0.000000 4 1 0 -1.006289 2.235745 0.000000 5 1 0 -2.323831 -1.860744 0.164452 6 1 0 0.326333 -1.865644 0.000000 7 1 0 1.149939 0.669154 0.000000 8 7 0 -2.150672 0.340386 0.000000 9 7 0 0.138094 0.340386 0.000000 10 6 0 -3.548726 0.794641 0.000000 11 1 0 -3.886482 0.909330 -1.008795 12 1 0 -4.158632 0.071738 0.500325 13 1 0 -3.618693 1.733503 0.508470 14 17 0 -3.703902 -1.145095 0.000000 --------------------------------------------------------------------- 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 3.310508 1.063917 2.204391 4.306296 0.000000 6 H 3.316945 2.214047 1.063917 4.312456 2.655266 7 H 2.214046 3.316945 2.214046 2.665244 4.300524 8 N 1.414535 1.414535 2.288766 2.214046 2.214047 9 N 1.414535 2.288766 1.414535 2.214046 3.306523 10 C 2.570263 2.570263 3.714698 2.922459 2.928904 11 H 3.063019 3.066530 4.189496 3.327545 3.389940 12 H 3.376061 2.718069 4.038082 3.856231 2.685850 13 H 2.720050 3.374467 4.333325 2.708402 3.835835 14 Cl 3.556016 1.995275 3.407765 4.325181 1.563263 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 5.144507 5.142070 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 4.094140 5.181821 2.149227 4.119173 1.945933 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 2.296010 1.392044 2.924403 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 -1.367814 1.108627 -0.003358 2 6 0 -0.198594 -0.858929 0.006499 3 6 0 -1.578410 -1.170406 0.007051 4 1 0 -1.602085 2.146418 -0.008311 5 1 0 0.585258 -1.560121 -0.154205 6 1 0 -1.998886 -2.147698 0.011302 7 1 0 -3.360431 0.143500 -0.000176 8 7 0 -0.068439 0.549591 0.000065 9 7 0 -2.301028 0.045611 0.000959 10 6 0 1.195274 1.300539 -0.002595 11 1 0 1.498837 1.491452 1.005523 12 1 0 1.949714 0.727372 -0.499787 13 1 0 1.057117 2.229401 -0.515457 14 17 0 1.773765 -0.557396 0.006374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2503950 1.7957874 1.3492944 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 385.8449790251 Hartrees. Warning! Cl atom 14 may be hypervalent but has no d functions. 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= 6.44D-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) = -722.250193976 A.U. after 18 cycles NFock= 18 Conv=0.86D-08 -V/T= 2.0023 ********************************************************************** 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 -- -100.66236 -14.36592 -14.34632 -10.23889 -10.17879 Alpha occ. eigenvalues -- -10.16087 -10.11991 -9.25382 -7.01960 -7.01687 Alpha occ. eigenvalues -- -7.01457 -1.04944 -0.96123 -0.83301 -0.78412 Alpha occ. eigenvalues -- -0.70876 -0.65451 -0.60573 -0.58143 -0.52495 Alpha occ. eigenvalues -- -0.50791 -0.48542 -0.48032 -0.43932 -0.42038 Alpha occ. eigenvalues -- -0.38483 -0.31673 -0.27473 -0.22762 -0.17493 Alpha occ. eigenvalues -- -0.12150 Alpha virt. eigenvalues -- -0.03602 0.02635 0.04792 0.10848 0.14352 Alpha virt. eigenvalues -- 0.15514 0.15971 0.18301 0.19370 0.21537 Alpha virt. eigenvalues -- 0.24752 0.28150 0.33307 0.37585 0.41159 Alpha virt. eigenvalues -- 0.60539 0.62487 0.64649 0.66665 0.67497 Alpha virt. eigenvalues -- 0.68102 0.70169 0.73884 0.74415 0.76648 Alpha virt. eigenvalues -- 0.77650 0.83202 0.84130 0.86846 0.94934 Alpha virt. eigenvalues -- 0.98095 1.03375 1.05129 1.06445 1.07120 Alpha virt. eigenvalues -- 1.09668 1.11659 1.18353 1.25499 1.27294 Alpha virt. eigenvalues -- 1.31050 1.35055 1.49461 1.64024 1.69007 Alpha virt. eigenvalues -- 1.76663 1.79904 1.94057 2.61836 2.70706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920768 -0.133966 -0.095026 0.372349 -0.004318 0.002562 2 C -0.133966 5.675070 0.355460 0.002146 0.391661 -0.031921 3 C -0.095026 0.355460 5.251786 0.001936 -0.061499 0.388963 4 H 0.372349 0.002146 0.001936 0.411477 -0.000012 -0.000034 5 H -0.004318 0.391661 -0.061499 -0.000012 0.592824 -0.002029 6 H 0.002562 -0.031921 0.388963 -0.000034 -0.002029 0.437814 7 H -0.020944 0.002230 -0.013043 -0.000690 -0.000101 -0.000351 8 N 0.283614 0.309332 -0.100361 -0.024648 0.001448 0.002201 9 N 0.335613 -0.036027 0.205376 -0.027750 0.002983 -0.031495 10 C -0.030223 -0.089237 0.005236 0.000694 0.009911 -0.000036 11 H -0.003449 -0.000703 0.000045 0.000133 0.000713 0.000001 12 H -0.004404 -0.004332 -0.001625 0.000022 0.017574 -0.000002 13 H 0.012608 0.004380 0.000038 0.000307 -0.001039 0.000000 14 Cl 0.038537 -0.446460 0.072765 -0.000217 -0.244050 0.000579 7 8 9 10 11 12 1 C -0.020944 0.283614 0.335613 -0.030223 -0.003449 -0.004404 2 C 0.002230 0.309332 -0.036027 -0.089237 -0.000703 -0.004332 3 C -0.013043 -0.100361 0.205376 0.005236 0.000045 -0.001625 4 H -0.000690 -0.024648 -0.027750 0.000694 0.000133 0.000022 5 H -0.000101 0.001448 0.002983 0.009911 0.000713 0.017574 6 H -0.000351 0.002201 -0.031495 -0.000036 0.000001 -0.000002 7 H 0.389752 0.001448 0.301871 -0.000016 0.000001 -0.000002 8 N 0.001448 7.441194 -0.057055 0.211191 -0.028588 0.006903 9 N 0.301871 -0.057055 6.974918 0.001207 -0.000025 0.000014 10 C -0.000016 0.211191 0.001207 6.101458 0.400272 0.411888 11 H 0.000001 -0.028588 -0.000025 0.400272 0.489520 -0.016352 12 H -0.000002 0.006903 0.000014 0.411888 -0.016352 0.590614 13 H -0.000004 -0.056584 0.000084 0.244318 -0.042162 -0.051183 14 Cl 0.000107 -0.342217 -0.002168 -0.742718 -0.069269 -0.239247 13 14 1 C 0.012608 0.038537 2 C 0.004380 -0.446460 3 C 0.000038 0.072765 4 H 0.000307 -0.000217 5 H -0.001039 -0.244050 6 H 0.000000 0.000579 7 H -0.000004 0.000107 8 N -0.056584 -0.342217 9 N 0.000084 -0.002168 10 C 0.244318 -0.742718 11 H -0.042162 -0.069269 12 H -0.051183 -0.239247 13 H 0.665152 0.073141 14 Cl 0.073141 19.225084 Mulliken charges: 1 1 C 0.326279 2 C 0.002368 3 C -0.010050 4 H 0.264285 5 H 0.295932 6 H 0.233748 7 H 0.339742 8 N -0.647880 9 N -0.667545 10 C -0.523945 11 H 0.269860 12 H 0.290130 13 H 0.150942 14 Cl -0.323866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.590564 2 C 0.298300 3 C 0.223698 8 N -0.647880 9 N -0.327803 10 C 0.186987 14 Cl -0.323866 Electronic spatial extent (au): = 853.7124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8538 Y= 2.4284 Z= -0.0111 Tot= 8.2207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2562 YY= -45.9237 ZZ= -52.0321 XY= 3.5385 XZ= -0.2821 YZ= 0.7141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1478 YY= 1.4803 ZZ= -4.6281 XY= 3.5385 XZ= -0.2821 YZ= 0.7141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.7271 YYY= 0.4598 ZZZ= 0.8077 XYY= -14.0266 XXY= 11.8011 XXZ= -0.9843 XZZ= 2.8031 YZZ= 1.9729 YYZ= 0.3832 XYZ= 1.4282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.4412 YYYY= -298.5118 ZZZZ= -57.3945 XXXY= 16.0519 XXXZ= -2.6136 YYYX= -0.1126 YYYZ= 1.6802 ZZZX= 1.1387 ZZZY= 1.8903 XXYY= -164.0719 XXZZ= -140.4860 YYZZ= -66.5500 XXYZ= 2.0791 YYXZ= 0.8280 ZZXY= 0.8150 N-N= 3.858449790251D+02 E-N=-2.476632705895D+03 KE= 7.206193758935D+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 0.003242313 -0.041966705 0.001421183 2 6 0.181821864 0.014383779 0.014102873 3 6 -0.031497730 0.036353956 -0.005200375 4 1 0.001762648 0.006924175 -0.002001737 5 1 0.058440110 -0.040312521 -0.000498763 6 1 0.009419720 -0.002554319 0.000776302 7 1 -0.033071456 -0.006349717 0.000723298 8 7 0.116950082 0.070534698 0.008184733 9 7 -0.012402674 0.013555836 -0.001602463 10 6 0.031663213 0.194186132 0.001272013 11 1 -0.008995798 0.001345070 -0.009317557 12 1 -0.050182448 0.088082195 0.045216409 13 1 0.018392981 0.040489129 0.003358258 14 17 -0.285542825 -0.374671710 -0.056434174 ------------------------------------------------------------------- Cartesian Forces: Max 0.374671710 RMS 0.090139544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.891659515 RMS 0.186486305 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00499 0.00766 0.01167 0.01500 0.01500 Eigenvalues --- 0.01500 0.01638 0.01699 0.01786 0.06336 Eigenvalues --- 0.07062 0.11090 0.13823 0.15542 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22004 0.22660 Eigenvalues --- 0.23188 0.25000 0.25000 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.38010 0.38010 0.38010 Eigenvalues --- 0.38010 0.38515 0.38797 0.43294 0.43294 Eigenvalues --- 0.43294 RFO step: Lambda=-1.40093695D+00 EMin= 4.99391801D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.12587641 RMS(Int)= 0.01435645 Iteration 2 RMS(Cart)= 0.04505267 RMS(Int)= 0.00151745 Iteration 3 RMS(Cart)= 0.00174112 RMS(Int)= 0.00060506 Iteration 4 RMS(Cart)= 0.00000377 RMS(Int)= 0.00060506 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01051 0.00692 0.00000 0.00131 0.00131 2.01182 R2 2.67308 -0.00230 0.00000 -0.00030 -0.00026 2.67282 R3 2.67308 -0.07001 0.00000 -0.01318 -0.01317 2.65992 R4 2.67309 -0.03309 0.00000 -0.00599 -0.00602 2.66707 R5 2.01051 -0.00117 0.00000 -0.00022 -0.00022 2.01029 R6 2.67308 0.11784 0.00000 0.02206 0.02207 2.69515 R7 2.01051 0.00760 0.00000 0.00144 0.00144 2.01195 R8 2.67308 -0.06471 0.00000 -0.01222 -0.01225 2.66084 R9 2.01051 -0.03341 0.00000 -0.00633 -0.00633 2.00418 R10 2.77790 0.26462 0.00000 0.05080 0.05080 2.82870 R11 2.02201 0.01177 0.00000 0.00224 0.00224 2.02425 R12 2.02201 0.37974 0.00000 0.07229 0.07229 2.09429 R13 2.02201 0.03592 0.00000 0.00684 0.00684 2.02884 R14 2.63058 0.25452 0.00000 0.05279 0.05279 2.68337 A1 2.19911 -0.03350 0.00000 -0.00684 -0.00686 2.19226 A2 2.19911 -0.03704 0.00000 -0.00760 -0.00762 2.19149 A3 1.88496 0.07054 0.00000 0.01444 0.01448 1.89944 A4 2.18170 -0.07655 0.00000 -0.01674 -0.01674 2.16497 A5 1.88496 0.01551 0.00000 0.00366 0.00364 1.88860 A6 2.19912 0.06195 0.00000 0.01330 0.01331 2.21243 A7 2.19911 0.00034 0.00000 0.00026 0.00029 2.19941 A8 1.88496 0.01163 0.00000 0.00213 0.00208 1.88703 A9 2.19912 -0.01197 0.00000 -0.00240 -0.00237 2.19675 A10 1.88496 -0.09938 0.00000 -0.01988 -0.01983 1.86512 A11 2.19912 -0.32892 0.00000 -0.06747 -0.06749 2.13162 A12 2.19911 0.42831 0.00000 0.08735 0.08733 2.28644 A13 1.88496 0.00170 0.00000 -0.00036 -0.00037 1.88458 A14 2.19912 -0.00505 0.00000 -0.00073 -0.00072 2.19839 A15 2.19911 0.00335 0.00000 0.00109 0.00109 2.20021 A16 1.91063 -0.04060 0.00000 -0.00768 -0.00895 1.90168 A17 1.91063 0.70326 0.00000 0.15310 0.15318 2.06381 A18 1.91063 -0.31234 0.00000 -0.06832 -0.06738 1.84325 A19 1.91063 -0.20770 0.00000 -0.04394 -0.04624 1.86440 A20 1.91063 0.04217 0.00000 0.00708 0.00536 1.91599 A21 1.91063 -0.18479 0.00000 -0.04024 -0.03852 1.87211 A22 1.80937 0.89166 0.00000 0.18231 0.18231 1.99167 D1 3.14159 -0.00010 0.00000 -0.00002 -0.00002 3.14157 D2 0.00000 0.00004 0.00000 0.00003 0.00003 0.00003 D3 0.00000 0.00184 0.00000 0.00047 0.00047 0.00047 D4 3.14159 0.00197 0.00000 0.00052 0.00053 -3.14107 D5 3.14159 0.00262 0.00000 0.00062 0.00062 -3.14097 D6 0.00000 0.00058 0.00000 0.00016 0.00017 0.00017 D7 0.00000 0.00068 0.00000 0.00013 0.00013 0.00013 D8 3.14159 -0.00136 0.00000 -0.00033 -0.00033 3.14126 D9 0.18984 -0.00967 0.00000 -0.00215 -0.00214 0.18770 D10 -2.95175 -0.00983 0.00000 -0.00215 -0.00212 -2.95387 D11 3.14159 0.00424 0.00000 0.00097 0.00096 -3.14063 D12 0.00000 0.00408 0.00000 0.00097 0.00098 0.00098 D13 0.00000 -0.00366 0.00000 -0.00089 -0.00089 -0.00089 D14 3.14159 -0.00379 0.00000 -0.00095 -0.00095 3.14064 D15 2.94935 -0.00876 0.00000 -0.00189 -0.00187 2.94747 D16 -0.19224 -0.00889 0.00000 -0.00195 -0.00194 -0.19418 D17 0.00000 -0.00295 0.00000 -0.00068 -0.00068 -0.00068 D18 3.14159 -0.00090 0.00000 -0.00023 -0.00023 3.14136 D19 3.14159 -0.00311 0.00000 -0.00067 -0.00067 3.14093 D20 0.00000 -0.00106 0.00000 -0.00022 -0.00021 -0.00021 D21 1.56613 -0.10914 0.00000 -0.02530 -0.02575 1.54038 D22 -2.62266 0.04227 0.00000 0.00993 0.01152 -2.61113 D23 -0.52826 0.05534 0.00000 0.01257 0.01142 -0.51684 D24 -1.57546 -0.10899 0.00000 -0.02523 -0.02568 -1.60114 D25 0.51894 0.04243 0.00000 0.00999 0.01159 0.53053 D26 2.61333 0.05550 0.00000 0.01263 0.01149 2.62482 D27 -0.76704 -0.28785 0.00000 -0.06760 -0.06732 -0.83436 D28 1.32736 -0.03411 0.00000 -0.01016 -0.01127 1.31608 D29 -2.86143 -0.22281 0.00000 -0.05304 -0.05220 -2.91364 Item Value Threshold Converged? Maximum Force 0.891660 0.000450 NO RMS Force 0.186486 0.000300 NO Maximum Displacement 1.102682 0.001800 NO RMS Displacement 0.166101 0.001200 NO Predicted change in Energy=-4.623503D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002927 1.143807 0.004731 2 6 0 -1.611913 -1.054748 -0.016947 3 6 0 -0.202143 -0.988304 -0.010022 4 1 0 -1.043163 2.207621 0.013404 5 1 0 -2.166716 -1.949268 0.136991 6 1 0 0.463786 -1.819003 -0.014525 7 1 0 1.164655 0.742869 0.011943 8 7 0 -2.120910 0.277520 -0.008520 9 7 0 0.172203 0.369006 0.003918 10 6 0 -3.526656 0.791836 -0.011822 11 1 0 -3.837427 0.948776 -1.024852 12 1 0 -4.311217 0.177136 0.472771 13 1 0 -3.491886 1.731041 0.507160 14 17 0 -4.287416 -1.192891 0.100222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281442 0.000000 3 C 2.277580 1.411352 0.000000 4 H 1.064610 3.311714 3.304815 0.000000 5 H 3.307417 1.063799 2.191942 4.307827 0.000000 6 H 3.306034 2.211927 1.064679 4.299462 2.638080 7 H 2.204362 3.307808 2.205806 2.649521 4.285005 8 N 1.414396 1.426214 2.298691 2.210727 2.232007 9 N 1.407568 2.282670 1.408055 2.204022 3.295852 10 C 2.548209 2.660101 3.771113 2.858815 3.063533 11 H 3.021998 3.159572 4.242340 3.235828 3.541160 12 H 3.478261 3.007259 4.298352 3.874799 3.038623 13 H 2.606184 3.401412 4.299386 2.543063 3.929092 14 Cl 4.032015 2.681628 4.091878 4.700660 2.251849 6 7 8 9 10 6 H 0.000000 7 H 2.656145 0.000000 8 N 3.328077 3.318420 0.000000 9 N 2.207429 1.060565 2.294971 0.000000 10 C 4.768660 4.691627 1.496881 3.722982 0.000000 11 H 5.213617 5.112550 2.104744 4.179909 1.071185 12 H 5.198335 5.524273 2.244808 4.511950 1.108252 13 H 5.340628 4.785926 2.063546 3.941312 1.073618 14 Cl 4.793652 5.786194 2.620626 4.726203 2.128486 11 12 13 14 11 H 0.000000 12 H 1.750080 0.000000 13 H 1.754536 1.757016 0.000000 14 Cl 2.460695 1.419977 3.057425 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 -1.500332 1.062273 -0.026642 2 6 0 -0.408774 -0.939624 0.050099 3 6 0 -1.796420 -1.195491 0.020322 4 1 0 -1.702440 2.107086 -0.056858 5 1 0 0.337482 -1.687080 -0.076705 6 1 0 -2.256382 -2.155616 0.031984 7 1 0 -3.519775 0.179069 -0.058513 8 7 0 -0.215383 0.473132 0.021677 9 7 0 -2.468720 0.040768 -0.027587 10 6 0 1.036599 1.293497 0.035676 11 1 0 1.283758 1.533989 1.049832 12 1 0 1.949530 0.865157 -0.424003 13 1 0 0.799724 2.191345 -0.503227 14 17 0 2.230023 -0.467952 -0.023404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3986027 1.3700132 1.1005933 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 361.0216930565 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= 7.24D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.000345 0.001032 -0.018302 Ang= -2.10 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) = -722.482426517 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0044 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 -0.005268472 -0.043775042 -0.000509666 2 6 0.049425477 0.018624996 0.007450441 3 6 -0.040390957 0.018880086 -0.001608095 4 1 -0.001273118 0.005971547 -0.001845080 5 1 -0.009721631 -0.001561588 -0.007394376 6 1 0.008988903 -0.002010987 0.001152208 7 1 -0.033711384 -0.010484385 -0.000381549 8 7 0.054678166 0.012321852 0.007734084 9 7 -0.011709681 0.010194112 0.000287227 10 6 0.049810759 0.137575779 0.000991522 11 1 -0.005655258 -0.000128432 -0.010169111 12 1 0.009662169 0.072626117 0.022815777 13 1 0.018383343 0.033568701 0.001025678 14 17 -0.083218316 -0.251802757 -0.019549059 ------------------------------------------------------------------- Cartesian Forces: Max 0.251802757 RMS 0.051491678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.262377108 RMS 0.050581895 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-01 DEPred=-4.62D-01 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4458D-01 Trust test= 5.02D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00766 0.01163 0.01499 0.01500 Eigenvalues --- 0.01500 0.01639 0.01699 0.01781 0.05413 Eigenvalues --- 0.07201 0.12137 0.14435 0.15554 0.15999 Eigenvalues --- 0.16000 0.16000 0.18131 0.21988 0.22261 Eigenvalues --- 0.23204 0.24840 0.34448 0.36297 0.37223 Eigenvalues --- 0.37230 0.37991 0.38009 0.38010 0.38010 Eigenvalues --- 0.38423 0.38694 0.43160 0.43252 0.43294 Eigenvalues --- 4.10181 RFO step: Lambda=-6.35029206D-01 EMin= 5.28969381D-03 Quartic linear search produced a step of 1.67461. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.14267334 RMS(Int)= 0.05362212 Iteration 2 RMS(Cart)= 0.08437310 RMS(Int)= 0.02619041 Iteration 3 RMS(Cart)= 0.06970975 RMS(Int)= 0.00693368 Iteration 4 RMS(Cart)= 0.00750429 RMS(Int)= 0.00172650 Iteration 5 RMS(Cart)= 0.00008426 RMS(Int)= 0.00172595 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01182 0.00600 0.00220 0.00721 0.00941 2.02123 R2 2.67282 -0.04673 -0.00044 -0.06689 -0.06726 2.60556 R3 2.65992 -0.04105 -0.02205 -0.04074 -0.06272 2.59720 R4 2.66707 -0.03960 -0.01008 -0.04737 -0.05752 2.60954 R5 2.01029 0.00531 -0.00037 0.00833 0.00796 2.01825 R6 2.69515 -0.01449 0.03696 -0.05202 -0.01508 2.68007 R7 2.01195 0.00719 0.00241 0.00882 0.01123 2.02319 R8 2.66084 -0.01987 -0.02051 -0.01110 -0.03163 2.62921 R9 2.00418 -0.03525 -0.01061 -0.04429 -0.05490 1.94928 R10 2.82870 0.00755 0.08507 -0.05885 0.02622 2.85491 R11 2.02425 0.01124 0.00375 0.01396 0.01771 2.04196 R12 2.09429 0.15288 0.12105 0.13129 0.25234 2.34664 R13 2.02884 0.03046 0.01145 0.03675 0.04820 2.07705 R14 2.68337 0.24668 0.08840 0.37255 0.46094 3.14431 A1 2.19226 -0.00028 -0.01148 0.00866 -0.00288 2.18937 A2 2.19149 0.00184 -0.01277 0.01365 0.00082 2.19231 A3 1.89944 -0.00156 0.02425 -0.02231 0.00206 1.90150 A4 2.16497 0.00971 -0.02803 0.03732 0.00933 2.17430 A5 1.88860 -0.00466 0.00610 -0.01111 -0.00511 1.88349 A6 2.21243 -0.00459 0.02229 -0.02531 -0.00298 2.20944 A7 2.19941 0.00809 0.00049 0.01484 0.01538 2.21478 A8 1.88703 -0.00459 0.00348 -0.01043 -0.00705 1.87998 A9 2.19675 -0.00351 -0.00397 -0.00441 -0.00833 2.18842 A10 1.86512 0.00484 -0.03321 0.03429 0.00111 1.86624 A11 2.13162 -0.02387 -0.11302 0.04485 -0.06819 2.06343 A12 2.28644 0.01903 0.14624 -0.07915 0.06707 2.35352 A13 1.88458 0.00597 -0.00062 0.00957 0.00898 1.89357 A14 2.19839 -0.00506 -0.00121 -0.00772 -0.00895 2.18944 A15 2.20021 -0.00091 0.00183 -0.00185 -0.00003 2.20018 A16 1.90168 0.00169 -0.01499 0.01763 -0.00149 1.90019 A17 2.06381 0.03279 0.25652 -0.11224 0.14375 2.20757 A18 1.84325 -0.03177 -0.11284 0.01325 -0.09748 1.74577 A19 1.86440 -0.01485 -0.07743 0.03042 -0.05301 1.81138 A20 1.91599 0.00008 0.00897 -0.01176 -0.00717 1.90882 A21 1.87211 0.01118 -0.06451 0.06592 0.00693 1.87904 A22 1.99167 0.26238 0.30529 0.22084 0.52613 2.51780 D1 3.14157 -0.00131 -0.00004 -0.00305 -0.00305 3.13852 D2 0.00003 -0.00060 0.00005 -0.00143 -0.00145 -0.00142 D3 0.00047 -0.00116 0.00079 -0.00313 -0.00233 -0.00186 D4 -3.14107 -0.00045 0.00088 -0.00151 -0.00073 3.14139 D5 -3.14097 0.00087 0.00104 0.00150 0.00250 -3.13847 D6 0.00017 0.00031 0.00028 0.00059 0.00086 0.00103 D7 0.00013 0.00072 0.00021 0.00158 0.00177 0.00190 D8 3.14126 0.00016 -0.00055 0.00067 0.00013 3.14140 D9 0.18770 -0.00191 -0.00358 -0.00251 -0.00609 0.18161 D10 -2.95387 -0.00238 -0.00356 -0.00361 -0.00718 -2.96106 D11 -3.14063 -0.00027 0.00161 -0.00151 0.00013 -3.14050 D12 0.00098 -0.00074 0.00164 -0.00260 -0.00096 0.00001 D13 -0.00089 0.00116 -0.00149 0.00350 0.00202 0.00113 D14 3.14064 0.00037 -0.00159 0.00169 0.00002 3.14066 D15 2.94747 0.00481 -0.00314 0.01318 0.01008 2.95755 D16 -0.19418 0.00402 -0.00324 0.01137 0.00808 -0.18610 D17 -0.00068 0.00001 -0.00114 0.00064 -0.00048 -0.00116 D18 3.14136 0.00057 -0.00038 0.00155 0.00117 -3.14065 D19 3.14093 -0.00045 -0.00112 -0.00046 -0.00155 3.13938 D20 -0.00021 0.00011 -0.00036 0.00045 0.00010 -0.00011 D21 1.54038 -0.00643 -0.04313 0.01260 -0.03133 1.50905 D22 -2.61113 -0.00077 0.01930 -0.01455 0.00944 -2.60170 D23 -0.51684 0.00968 0.01912 0.01046 0.02569 -0.49115 D24 -1.60114 -0.00553 -0.04301 0.01465 -0.02916 -1.63030 D25 0.53053 0.00013 0.01941 -0.01250 0.01160 0.54213 D26 2.62482 0.01057 0.01924 0.01251 0.02786 2.65268 D27 -0.83436 -0.02233 -0.11273 0.01425 -0.09629 -0.93064 D28 1.31608 -0.00916 -0.01888 -0.01660 -0.03782 1.27827 D29 -2.91364 -0.01099 -0.08742 0.01846 -0.06882 -2.98246 Item Value Threshold Converged? Maximum Force 0.262377 0.000450 NO RMS Force 0.050582 0.000300 NO Maximum Displacement 1.990297 0.001800 NO RMS Displacement 0.285698 0.001200 NO Predicted change in Energy=-2.179743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983534 1.111007 0.021535 2 6 0 -1.448128 -1.085855 -0.074058 3 6 0 -0.075585 -0.941034 -0.028551 4 1 0 -1.085722 2.175147 0.055956 5 1 0 -1.963480 -2.015082 0.033648 6 1 0 0.654096 -1.724431 -0.038009 7 1 0 1.143472 0.845791 0.074163 8 7 0 -2.024816 0.209428 -0.041607 9 7 0 0.204712 0.420437 0.031411 10 6 0 -3.436081 0.748173 -0.063248 11 1 0 -3.710385 0.968734 -1.084871 12 1 0 -4.445417 0.193363 0.400928 13 1 0 -3.290225 1.688871 0.486201 14 17 0 -5.340635 -1.209150 0.390954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247485 0.000000 3 C 2.244494 1.380912 0.000000 4 H 1.069589 3.283653 3.276904 0.000000 5 H 3.276107 1.068013 2.172923 4.281235 0.000000 6 H 3.274918 2.197367 1.070624 4.271124 2.634638 7 H 2.144124 3.235679 2.165501 2.595540 4.223670 8 N 1.378804 1.418232 2.263456 2.180703 2.226628 9 N 1.374378 2.238732 1.391318 2.178263 3.260800 10 C 2.480690 2.704761 3.761323 2.752208 3.132653 11 H 2.946200 3.218834 4.239669 3.105765 3.633995 12 H 3.601478 3.293289 4.535056 3.915868 3.342474 13 H 2.422945 3.377324 4.185126 2.298132 3.960343 14 Cl 4.950145 3.922123 5.288537 5.447016 3.490325 6 7 8 9 10 6 H 0.000000 7 H 2.618800 0.000000 8 N 3.303997 3.233638 0.000000 9 N 2.192538 1.031516 2.240681 0.000000 10 C 4.779535 4.582654 1.510755 3.656739 0.000000 11 H 5.234286 4.991834 2.122755 4.107883 1.080558 12 H 5.465860 5.636322 2.460773 4.670311 1.241786 13 H 5.242432 4.531913 2.017075 3.745710 1.099127 14 Cl 6.032108 6.809317 3.632373 5.791002 2.768527 11 12 13 14 11 H 0.000000 12 H 1.830047 0.000000 13 H 1.778595 1.891635 0.000000 14 Cl 3.094988 1.663898 3.551307 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 -1.720649 1.008891 -0.087597 2 6 0 -0.809334 -1.031342 0.153540 3 6 0 -2.175244 -1.186328 0.022455 4 1 0 -1.843803 2.067847 -0.173997 5 1 0 -0.103048 -1.831998 0.125938 6 1 0 -2.721654 -2.106957 0.033112 7 1 0 -3.735002 0.291623 -0.246267 8 7 0 -0.518843 0.355051 0.083443 9 7 0 -2.732533 0.079680 -0.127271 10 6 0 0.741827 1.184426 0.155752 11 1 0 0.894176 1.500434 1.177776 12 1 0 1.874468 0.840489 -0.219569 13 1 0 0.437439 2.048573 -0.451437 14 17 0 3.043379 -0.335706 -0.082568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8222683 0.8850915 0.7753425 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 331.9022144606 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= 6.64D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.005012 0.005476 -0.017367 Ang= -2.16 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) = -722.607079630 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001808557 -0.024307274 -0.001549436 2 6 0.008791825 0.011869067 0.008034641 3 6 -0.016648794 -0.000739674 -0.002139381 4 1 -0.001178611 0.002503819 -0.000844766 5 1 -0.014424298 0.000697949 -0.006365389 6 1 0.005247793 0.001308142 0.001385528 7 1 -0.013593305 -0.005727314 -0.000308780 8 7 0.025526602 0.005180040 0.001505765 9 7 -0.005119462 0.007611574 -0.000037872 10 6 -0.002825675 0.032110571 0.020013117 11 1 0.001051847 -0.002374815 -0.009828429 12 1 0.048643245 0.000947611 -0.010709132 13 1 -0.004775004 0.005275698 -0.004891196 14 17 -0.028887607 -0.034355393 0.005735332 ------------------------------------------------------------------- Cartesian Forces: Max 0.048643245 RMS 0.014292534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051080447 RMS 0.012986601 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.25D-01 DEPred=-2.18D-01 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 8.4853D-01 2.3900D+00 Trust test= 5.72D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00766 0.01163 0.01500 0.01500 Eigenvalues --- 0.01500 0.01638 0.01698 0.01780 0.04486 Eigenvalues --- 0.07145 0.13047 0.14870 0.15591 0.15996 Eigenvalues --- 0.16000 0.16000 0.19393 0.22010 0.23194 Eigenvalues --- 0.24301 0.32033 0.33907 0.37106 0.37208 Eigenvalues --- 0.37600 0.38007 0.38010 0.38010 0.38162 Eigenvalues --- 0.38381 0.41549 0.43249 0.43294 0.48601 Eigenvalues --- 0.60136 RFO step: Lambda=-6.94161078D-02 EMin= 5.25033932D-03 Quartic linear search produced a step of 0.98766. Iteration 1 RMS(Cart)= 0.07569468 RMS(Int)= 0.07698739 Iteration 2 RMS(Cart)= 0.05804350 RMS(Int)= 0.04216039 Iteration 3 RMS(Cart)= 0.06390056 RMS(Int)= 0.01654516 Iteration 4 RMS(Cart)= 0.04192290 RMS(Int)= 0.00402685 Iteration 5 RMS(Cart)= 0.00357486 RMS(Int)= 0.00121395 Iteration 6 RMS(Cart)= 0.00089850 RMS(Int)= 0.00105013 Iteration 7 RMS(Cart)= 0.00000658 RMS(Int)= 0.00105001 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02123 0.00258 0.00929 0.00584 0.01513 2.03636 R2 2.60556 -0.02642 -0.06643 -0.05821 -0.12454 2.48102 R3 2.59720 -0.01500 -0.06195 -0.02479 -0.08695 2.51025 R4 2.60954 -0.01453 -0.05681 -0.01795 -0.07470 2.53485 R5 2.01825 0.00571 0.00786 0.01921 0.02708 2.04533 R6 2.68007 -0.01916 -0.01490 -0.04809 -0.06268 2.61739 R7 2.02319 0.00261 0.01109 0.00481 0.01590 2.03909 R8 2.62921 -0.00176 -0.03124 0.00863 -0.02287 2.60634 R9 1.94928 -0.01475 -0.05422 -0.03163 -0.08584 1.86344 R10 2.85491 -0.01177 0.02589 -0.02291 0.00299 2.85790 R11 2.04196 0.00854 0.01749 0.02773 0.04522 2.08718 R12 2.34664 -0.00299 0.24923 -0.12367 0.12556 2.47219 R13 2.07705 0.00144 0.04761 -0.02117 0.02644 2.10349 R14 3.14431 0.04447 0.45525 0.08396 0.53921 3.68352 A1 2.18937 0.00178 -0.00285 0.00399 0.00116 2.19053 A2 2.19231 0.00372 0.00081 0.01689 0.01771 2.21003 A3 1.90150 -0.00550 0.00203 -0.02088 -0.01888 1.88262 A4 2.17430 0.01406 0.00922 0.08002 0.08899 2.26329 A5 1.88349 -0.00244 -0.00505 -0.00289 -0.00812 1.87537 A6 2.20944 -0.01128 -0.00295 -0.06812 -0.07228 2.13717 A7 2.21478 0.00777 0.01519 0.04974 0.06497 2.27976 A8 1.87998 -0.00584 -0.00696 -0.02431 -0.03137 1.84861 A9 2.18842 -0.00193 -0.00823 -0.02543 -0.03362 2.15480 A10 1.86624 0.01117 0.00110 0.03438 0.03593 1.90217 A11 2.06343 0.02379 -0.06735 0.09658 0.02900 2.09244 A12 2.35352 -0.03496 0.06625 -0.13096 -0.06494 2.28858 A13 1.89357 0.00261 0.00887 0.01366 0.02219 1.91575 A14 2.18944 -0.00169 -0.00884 -0.00953 -0.01821 2.17123 A15 2.20018 -0.00092 -0.00003 -0.00414 -0.00401 2.19617 A16 1.90019 0.00681 -0.00147 0.02812 0.02503 1.92522 A17 2.20757 -0.05108 0.14198 -0.18364 -0.04172 2.16585 A18 1.74577 0.02126 -0.09628 0.10050 0.00486 1.75063 A19 1.81138 0.01727 -0.05236 0.06318 0.00882 1.82020 A20 1.90882 -0.00413 -0.00708 -0.05201 -0.06048 1.84834 A21 1.87904 0.01264 0.00685 0.04546 0.05516 1.93420 A22 2.51780 0.02628 0.51963 0.08042 0.60005 3.11785 D1 3.13852 -0.00054 -0.00302 -0.01186 -0.01491 3.12361 D2 -0.00142 -0.00055 -0.00143 -0.01532 -0.01730 -0.01873 D3 -0.00186 -0.00080 -0.00230 -0.01699 -0.01975 -0.02160 D4 3.14139 -0.00081 -0.00072 -0.02044 -0.02214 3.11925 D5 -3.13847 0.00017 0.00247 0.00762 0.00992 -3.12855 D6 0.00103 0.00021 0.00085 0.00354 0.00400 0.00503 D7 0.00190 0.00042 0.00175 0.01275 0.01481 0.01671 D8 3.14140 0.00047 0.00013 0.00866 0.00889 -3.13290 D9 0.18161 -0.00095 -0.00602 -0.04589 -0.05400 0.12760 D10 -2.96106 -0.00091 -0.00709 -0.04853 -0.05861 -3.01967 D11 -3.14050 -0.00066 0.00012 -0.00463 -0.00343 3.13925 D12 0.00001 -0.00062 -0.00095 -0.00726 -0.00803 -0.00802 D13 0.00113 0.00088 0.00199 0.01494 0.01749 0.01862 D14 3.14066 0.00098 0.00002 0.01961 0.02040 -3.12213 D15 2.95755 0.00457 0.00995 0.07710 0.08420 3.04175 D16 -0.18610 0.00468 0.00798 0.08177 0.08711 -0.09899 D17 -0.00116 0.00013 -0.00048 -0.00319 -0.00385 -0.00501 D18 -3.14065 0.00008 0.00116 0.00093 0.00220 -3.13845 D19 3.13938 0.00018 -0.00153 -0.00572 -0.00796 3.13142 D20 -0.00011 0.00013 0.00010 -0.00160 -0.00191 -0.00202 D21 1.50905 0.00768 -0.03094 0.03139 0.00046 1.50952 D22 -2.60170 -0.00499 0.00932 -0.00834 0.00326 -2.59844 D23 -0.49115 0.00017 0.02538 0.03351 0.05708 -0.43407 D24 -1.63030 0.00758 -0.02880 0.02641 -0.00270 -1.63300 D25 0.54213 -0.00508 0.01146 -0.01332 0.00010 0.54223 D26 2.65268 0.00008 0.02752 0.02854 0.05392 2.70660 D27 -0.93064 0.00704 -0.09510 -0.27742 -0.37130 -1.30194 D28 1.27827 -0.00726 -0.03735 -0.32214 -0.35981 0.91846 D29 -2.98246 0.00163 -0.06797 -0.33178 -0.40065 2.90007 Item Value Threshold Converged? Maximum Force 0.051080 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 1.020995 0.001800 NO RMS Displacement 0.209183 0.001200 NO Predicted change in Energy=-1.001977D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952265 1.099433 0.055871 2 6 0 -1.362948 -1.046740 -0.169117 3 6 0 -0.034720 -0.914385 -0.036450 4 1 0 -1.083647 2.166594 0.127441 5 1 0 -1.968083 -1.943471 -0.203016 6 1 0 0.748730 -1.656360 -0.037005 7 1 0 1.080671 0.862001 0.222940 8 7 0 -1.916221 0.220803 -0.094148 9 7 0 0.198260 0.437431 0.106908 10 6 0 -3.354731 0.683461 -0.155791 11 1 0 -3.626079 0.954765 -1.191480 12 1 0 -4.370841 -0.022021 0.269977 13 1 0 -3.278933 1.644179 0.401257 14 17 0 -5.880923 -1.100291 0.867063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.196665 0.000000 3 C 2.214921 1.341383 0.000000 4 H 1.077597 3.239054 3.258763 0.000000 5 H 3.218412 1.082342 2.196509 4.217116 0.000000 6 H 3.239816 2.201880 1.079038 4.242597 2.736981 7 H 2.053562 3.125424 2.113511 2.528904 4.164974 8 N 1.312901 1.385062 2.198187 2.128000 2.167631 9 N 1.328368 2.171710 1.379216 2.152606 3.233851 10 C 2.447381 2.638365 3.686438 2.727219 2.970824 11 H 2.953997 3.189516 4.210187 3.109991 3.482210 12 H 3.604186 3.207845 4.437584 3.951708 3.112706 13 H 2.414419 3.352219 4.154847 2.273141 3.867132 14 Cl 5.457882 4.635583 5.918528 5.850934 4.143228 6 7 8 9 10 6 H 0.000000 7 H 2.553409 0.000000 8 N 3.260210 3.081079 0.000000 9 N 2.169721 0.986089 2.135037 0.000000 10 C 4.725173 4.455121 1.512337 3.571174 0.000000 11 H 5.223959 4.915556 2.160198 4.071734 1.104486 12 H 5.382872 5.522924 2.493333 4.595038 1.308229 13 H 5.225677 4.432803 2.031849 3.692391 1.113117 14 Cl 6.714078 7.261493 4.288132 6.316557 3.257245 11 12 13 14 11 H 0.000000 12 H 1.909094 0.000000 13 H 1.769920 1.996427 0.000000 14 Cl 3.680377 1.949237 3.810439 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 -1.825596 0.980835 -0.180528 2 6 0 -1.063663 -1.020766 0.307724 3 6 0 -2.362654 -1.160089 0.003555 4 1 0 -1.883313 2.044529 -0.343130 5 1 0 -0.315023 -1.777253 0.504523 6 1 0 -2.989499 -2.038175 -0.015246 7 1 0 -3.738143 0.340053 -0.566120 8 7 0 -0.746919 0.320773 0.172290 9 7 0 -2.817334 0.105543 -0.302513 10 6 0 0.560209 1.058014 0.359519 11 1 0 0.632470 1.455115 1.387613 12 1 0 1.737001 0.533532 0.132489 13 1 0 0.386962 1.940265 -0.296718 14 17 0 3.486444 -0.272367 -0.166675 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0095905 0.7153722 0.6532549 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 323.6771889035 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= 5.21D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.006973 0.005953 -0.004230 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) = -722.620294868 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.002708036 0.029662811 0.004628139 2 6 -0.032037835 -0.025056618 0.002660044 3 6 0.024431890 -0.012798016 -0.000625276 4 1 0.001213075 -0.003113868 0.000064408 5 1 0.000467546 0.006433580 -0.003436354 6 1 -0.002743379 0.003249270 0.001106632 7 1 0.024514712 0.009463916 0.003299695 8 7 -0.040915041 -0.006585651 -0.009082458 9 7 0.013552751 -0.003804735 -0.001061828 10 6 -0.032429535 0.007749506 0.009620844 11 1 0.007684465 -0.007891579 0.001841361 12 1 0.039707952 0.009650997 -0.004594673 13 1 -0.012033695 -0.010161210 -0.001884656 14 17 0.005879058 0.003201597 -0.002535878 ------------------------------------------------------------------- Cartesian Forces: Max 0.040915041 RMS 0.014990800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044659485 RMS 0.012327853 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-02 DEPred=-1.00D-01 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.10D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00766 0.01169 0.01500 0.01500 Eigenvalues --- 0.01508 0.01632 0.01691 0.01777 0.04603 Eigenvalues --- 0.07117 0.07287 0.12891 0.14931 0.15879 Eigenvalues --- 0.16000 0.16013 0.16093 0.19566 0.22146 Eigenvalues --- 0.23274 0.24747 0.33374 0.37190 0.37249 Eigenvalues --- 0.37652 0.37971 0.38009 0.38010 0.38111 Eigenvalues --- 0.38610 0.38921 0.43020 0.43293 0.45333 Eigenvalues --- 0.69158 RFO step: Lambda=-1.70125875D-02 EMin= 5.41602535D-03 Quartic linear search produced a step of -0.35808. Iteration 1 RMS(Cart)= 0.13172733 RMS(Int)= 0.01485511 Iteration 2 RMS(Cart)= 0.01068704 RMS(Int)= 0.00095573 Iteration 3 RMS(Cart)= 0.00028422 RMS(Int)= 0.00091045 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00091045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03636 -0.00323 -0.00542 -0.00310 -0.00852 2.02784 R2 2.48102 0.03570 0.04460 0.03427 0.07884 2.55986 R3 2.51025 0.03053 0.03113 0.03196 0.06316 2.57341 R4 2.53485 0.03110 0.02675 0.03367 0.06039 2.59524 R5 2.04533 -0.00548 -0.00970 -0.00425 -0.01394 2.03139 R6 2.61739 0.01056 0.02245 0.00787 0.03023 2.64761 R7 2.03909 -0.00423 -0.00569 -0.00472 -0.01041 2.02867 R8 2.60634 0.01745 0.00819 0.02143 0.02969 2.63604 R9 1.86344 0.02640 0.03074 0.03029 0.06103 1.92447 R10 2.85790 -0.00770 -0.00107 -0.00588 -0.00695 2.85095 R11 2.08718 -0.00555 -0.01619 -0.00197 -0.01816 2.06902 R12 2.47219 -0.04466 -0.04496 -0.06892 -0.11388 2.35832 R13 2.10349 -0.01053 -0.00947 -0.01714 -0.02660 2.07688 R14 3.68352 -0.00710 -0.19308 0.03317 -0.15991 3.52361 A1 2.19053 0.00026 -0.00041 -0.00053 -0.00096 2.18957 A2 2.21003 -0.00146 -0.00634 -0.00363 -0.00998 2.20005 A3 1.88262 0.00120 0.00676 0.00417 0.01094 1.89356 A4 2.26329 0.00287 -0.03187 0.02703 -0.00480 2.25849 A5 1.87537 0.00122 0.00291 0.00048 0.00339 1.87876 A6 2.13717 -0.00390 0.02588 -0.02237 0.00383 2.14100 A7 2.27976 -0.00201 -0.02327 0.00753 -0.01575 2.26401 A8 1.84861 0.00526 0.01123 0.00660 0.01785 1.86646 A9 2.15480 -0.00325 0.01204 -0.01412 -0.00209 2.15271 A10 1.90217 -0.00169 -0.01287 -0.00071 -0.01376 1.88841 A11 2.09244 0.02318 -0.01039 0.05561 0.04524 2.13767 A12 2.28858 -0.02148 0.02325 -0.05491 -0.03164 2.25694 A13 1.91575 -0.00597 -0.00795 -0.01032 -0.01818 1.89758 A14 2.17123 0.00494 0.00652 0.01081 0.01726 2.18849 A15 2.19617 0.00104 0.00144 -0.00042 0.00095 2.19711 A16 1.92522 -0.00087 -0.00896 -0.01272 -0.02448 1.90074 A17 2.16585 -0.03377 0.01494 -0.13037 -0.11699 2.04886 A18 1.75063 0.02273 -0.00174 0.09429 0.09251 1.84314 A19 1.82020 0.01560 -0.00316 0.03855 0.03146 1.85166 A20 1.84834 0.00092 0.02166 0.02747 0.04861 1.89695 A21 1.93420 -0.00119 -0.01975 0.00277 -0.01517 1.91902 A22 3.11785 -0.00276 -0.21487 0.06980 -0.14506 2.97279 D1 3.12361 0.00045 0.00534 0.00525 0.01074 3.13435 D2 -0.01873 -0.00033 0.00620 -0.01257 -0.00649 -0.02522 D3 -0.02160 0.00082 0.00707 0.00948 0.01679 -0.00481 D4 3.11925 0.00003 0.00793 -0.00834 -0.00045 3.11880 D5 -3.12855 -0.00036 -0.00355 -0.00437 -0.00802 -3.13657 D6 0.00503 0.00016 -0.00143 0.00362 0.00232 0.00734 D7 0.01671 -0.00074 -0.00530 -0.00867 -0.01413 0.00258 D8 -3.13290 -0.00021 -0.00318 -0.00068 -0.00380 -3.13670 D9 0.12760 -0.00141 0.01934 -0.04128 -0.02117 0.10644 D10 -3.01967 -0.00124 0.02099 -0.04141 -0.01937 -3.03904 D11 3.13925 0.00004 0.00123 0.00172 0.00261 -3.14132 D12 -0.00802 0.00021 0.00288 0.00159 0.00440 -0.00361 D13 0.01862 -0.00071 -0.00626 -0.00701 -0.01336 0.00526 D14 -3.12213 0.00017 -0.00730 0.01343 0.00539 -3.11674 D15 3.04175 0.00118 -0.03015 0.03651 0.00767 3.04942 D16 -0.09899 0.00206 -0.03119 0.05695 0.02642 -0.07257 D17 -0.00501 0.00025 0.00138 0.00420 0.00573 0.00072 D18 -3.13845 -0.00030 -0.00079 -0.00399 -0.00476 3.13998 D19 3.13142 0.00041 0.00285 0.00417 0.00732 3.13874 D20 -0.00202 -0.00014 0.00068 -0.00403 -0.00317 -0.00519 D21 1.50952 0.00745 -0.00017 0.07570 0.07432 1.58384 D22 -2.59844 -0.00081 -0.00117 0.00085 0.00209 -2.59635 D23 -0.43407 -0.00393 -0.02044 0.00511 -0.01660 -0.45067 D24 -1.63300 0.00648 0.00097 0.05338 0.05318 -1.57982 D25 0.54223 -0.00178 -0.00003 -0.02147 -0.01905 0.52318 D26 2.70660 -0.00490 -0.01931 -0.01721 -0.03774 2.66885 D27 -1.30194 0.00588 0.13296 -0.07510 0.05869 -1.24325 D28 0.91846 -0.00728 0.12884 -0.16228 -0.03319 0.88527 D29 2.90007 0.00145 0.14347 -0.10897 0.03341 2.93349 Item Value Threshold Converged? Maximum Force 0.044659 0.000450 NO RMS Force 0.012328 0.000300 NO Maximum Displacement 0.672434 0.001800 NO RMS Displacement 0.133287 0.001200 NO Predicted change in Energy=-1.312238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923626 1.140169 0.047806 2 6 0 -1.462672 -1.018599 -0.132521 3 6 0 -0.096697 -0.941243 -0.013393 4 1 0 -0.996429 2.209305 0.104066 5 1 0 -2.097710 -1.885667 -0.154104 6 1 0 0.636578 -1.725259 -0.004019 7 1 0 1.163299 0.795018 0.201396 8 7 0 -1.967443 0.287634 -0.088662 9 7 0 0.225653 0.411374 0.097722 10 6 0 -3.398414 0.761850 -0.147733 11 1 0 -3.669925 0.940846 -1.193198 12 1 0 -4.274704 0.001413 0.311917 13 1 0 -3.414554 1.720568 0.389377 14 17 0 -5.525086 -1.312012 0.745797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232345 0.000000 3 C 2.240499 1.373340 0.000000 4 H 1.073088 3.269973 3.278608 0.000000 5 H 3.251911 1.074964 2.217158 4.248326 0.000000 6 H 3.263066 2.218724 1.073527 4.261360 2.743099 7 H 2.120843 3.208805 2.155998 2.583429 4.236346 8 N 1.354619 1.401057 2.239530 2.161674 2.178185 9 N 1.361791 2.224472 1.394930 2.173955 3.276863 10 C 2.511162 2.630081 3.717514 2.815682 2.949783 11 H 3.020261 3.136307 4.207393 3.231016 3.397168 12 H 3.549118 3.024148 4.295366 3.957913 2.918483 13 H 2.580359 3.403712 4.272662 2.483464 3.877419 14 Cl 5.260591 4.166622 5.493746 5.772368 3.589680 6 7 8 9 10 6 H 0.000000 7 H 2.582910 0.000000 8 N 3.292389 3.184825 0.000000 9 N 2.178167 1.018386 2.204477 0.000000 10 C 4.742102 4.575173 1.508658 3.649238 0.000000 11 H 5.202714 5.032515 2.131931 4.137915 1.094877 12 H 5.215544 5.496716 2.359203 4.524064 1.247969 13 H 5.332931 4.674261 2.091878 3.879453 1.099039 14 Cl 6.220860 7.033522 3.988987 6.038299 3.101940 11 12 13 14 11 H 0.000000 12 H 1.874477 0.000000 13 H 1.782617 1.923890 0.000000 14 Cl 3.503812 1.864616 3.711863 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 -1.849792 0.969750 -0.182742 2 6 0 -0.842072 -0.963280 0.298157 3 6 0 -2.163333 -1.237223 0.042641 4 1 0 -2.025173 2.014099 -0.356221 5 1 0 -0.027626 -1.640763 0.480477 6 1 0 -2.684306 -2.175773 0.055734 7 1 0 -3.762454 0.106797 -0.490979 8 7 0 -0.658330 0.417750 0.149986 9 7 0 -2.780112 -0.022069 -0.255374 10 6 0 0.602626 1.234462 0.287908 11 1 0 0.697015 1.568646 1.326257 12 1 0 1.682184 0.676080 0.004730 13 1 0 0.456244 2.114877 -0.353441 14 17 0 3.249920 -0.320940 -0.153214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5508759 0.8029839 0.7154290 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 326.0914184656 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= 5.99D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023104 -0.004317 -0.006173 Ang= 2.78 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) = -722.637757713 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378453 -0.005856399 -0.000340480 2 6 0.000681513 -0.000740113 0.004824499 3 6 -0.006068717 -0.001245494 -0.002265868 4 1 -0.000244597 0.000273218 -0.000057902 5 1 -0.004252543 0.002152803 -0.002319300 6 1 0.000599292 0.000508291 0.000810341 7 1 -0.003797466 -0.001663211 -0.000081833 8 7 0.004290820 0.007567514 0.001253675 9 7 -0.004488706 0.001567019 -0.000238984 10 6 -0.019232452 -0.003566512 0.008404930 11 1 0.002929361 -0.003369735 -0.000567150 12 1 0.033384988 0.012815838 -0.010454201 13 1 -0.000698609 -0.003114026 -0.000772745 14 17 -0.001724431 -0.005329193 0.001805018 ------------------------------------------------------------------- Cartesian Forces: Max 0.033384988 RMS 0.007167630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031803359 RMS 0.007546191 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.75D-02 DEPred=-1.31D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.4270D+00 1.0829D+00 Trust test= 1.33D+00 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00768 0.01165 0.01499 0.01500 Eigenvalues --- 0.01508 0.01636 0.01685 0.01773 0.05504 Eigenvalues --- 0.05762 0.07335 0.12174 0.14747 0.15928 Eigenvalues --- 0.16000 0.16003 0.16106 0.17586 0.22285 Eigenvalues --- 0.23074 0.23779 0.27424 0.34129 0.37207 Eigenvalues --- 0.37307 0.37961 0.38010 0.38011 0.38031 Eigenvalues --- 0.38379 0.38939 0.42578 0.43293 0.45010 Eigenvalues --- 0.90569 RFO step: Lambda=-1.38892216D-02 EMin= 5.40639159D-03 Quartic linear search produced a step of 0.49225. Iteration 1 RMS(Cart)= 0.18655429 RMS(Int)= 0.01665345 Iteration 2 RMS(Cart)= 0.01760397 RMS(Int)= 0.00154156 Iteration 3 RMS(Cart)= 0.00014112 RMS(Int)= 0.00153578 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00153578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02784 0.00029 -0.00419 -0.00021 -0.00440 2.02344 R2 2.55986 -0.01035 0.03881 -0.02250 0.01637 2.57623 R3 2.57341 -0.00436 0.03109 -0.00940 0.02165 2.59506 R4 2.59524 -0.00778 0.02973 -0.02014 0.00959 2.60483 R5 2.03139 0.00082 -0.00686 0.00042 -0.00645 2.02494 R6 2.64761 -0.00593 0.01488 -0.00755 0.00740 2.65502 R7 2.02867 0.00005 -0.00513 -0.00103 -0.00616 2.02252 R8 2.63604 0.00073 0.01462 0.00112 0.01564 2.65168 R9 1.92447 -0.00413 0.03004 -0.00958 0.02046 1.94493 R10 2.85095 -0.01465 -0.00342 -0.04103 -0.04446 2.80650 R11 2.06902 -0.00074 -0.00894 -0.00743 -0.01636 2.05265 R12 2.35832 -0.02998 -0.05606 -0.10993 -0.16599 2.19233 R13 2.07688 -0.00308 -0.01310 -0.01299 -0.02609 2.05079 R14 3.52361 0.00533 -0.07872 -0.01929 -0.09800 3.42561 A1 2.18957 0.00227 -0.00047 0.01018 0.00965 2.19923 A2 2.20005 0.00274 -0.00491 0.01210 0.00713 2.20718 A3 1.89356 -0.00501 0.00539 -0.02226 -0.01679 1.87677 A4 2.25849 0.00561 -0.00236 0.01991 0.01736 2.27586 A5 1.87876 -0.00152 0.00167 -0.00544 -0.00389 1.87487 A6 2.14100 -0.00401 0.00189 -0.01216 -0.01064 2.13036 A7 2.26401 0.00211 -0.00775 0.00576 -0.00207 2.26194 A8 1.86646 -0.00247 0.00879 -0.00925 -0.00055 1.86591 A9 2.15271 0.00036 -0.00103 0.00357 0.00248 2.15519 A10 1.88841 0.00657 -0.00678 0.02115 0.01422 1.90262 A11 2.13767 0.01521 0.02227 0.04278 0.06442 2.20210 A12 2.25694 -0.02179 -0.01558 -0.06456 -0.08035 2.17658 A13 1.89758 0.00243 -0.00895 0.01588 0.00686 1.90444 A14 2.18849 -0.00113 0.00850 -0.00792 0.00058 2.18907 A15 2.19711 -0.00131 0.00047 -0.00796 -0.00749 2.18962 A16 1.90074 0.00337 -0.01205 0.01578 -0.00001 1.90072 A17 2.04886 -0.03180 -0.05759 -0.14096 -0.20155 1.84731 A18 1.84314 0.01046 0.04554 0.01562 0.05938 1.90252 A19 1.85166 0.01044 0.01549 0.04304 0.05121 1.90287 A20 1.89695 0.00012 0.02393 0.04289 0.06344 1.96038 A21 1.91902 0.00874 -0.00747 0.03462 0.02712 1.94614 A22 2.97279 -0.00276 -0.07141 -0.02198 -0.09338 2.87940 D1 3.13435 0.00033 0.00529 0.01512 0.02114 -3.12769 D2 -0.02522 -0.00064 -0.00320 -0.01937 -0.02458 -0.04980 D3 -0.00481 0.00005 0.00826 0.00646 0.01484 0.01003 D4 3.11880 -0.00092 -0.00022 -0.02803 -0.03088 3.08792 D5 -3.13657 -0.00019 -0.00395 -0.00380 -0.00856 3.13805 D6 0.00734 -0.00003 0.00114 -0.00064 0.00005 0.00739 D7 0.00258 0.00008 -0.00696 0.00492 -0.00222 0.00035 D8 -3.13670 0.00024 -0.00187 0.00809 0.00639 -3.13031 D9 0.10644 -0.00070 -0.01042 -0.02687 -0.03789 0.06855 D10 -3.03904 -0.00027 -0.00954 -0.00545 -0.01612 -3.05515 D11 -3.14132 -0.00019 0.00129 -0.00319 -0.00170 3.14017 D12 -0.00361 0.00024 0.00217 0.01823 0.02008 0.01647 D13 0.00526 -0.00016 -0.00658 -0.01547 -0.02198 -0.01673 D14 -3.11674 0.00035 0.00265 0.02056 0.02097 -3.09577 D15 3.04942 0.00100 0.00378 0.00860 0.01258 3.06200 D16 -0.07257 0.00152 0.01301 0.04464 0.05553 -0.01705 D17 0.00072 -0.00020 0.00282 -0.01453 -0.01139 -0.01067 D18 3.13998 -0.00036 -0.00234 -0.01771 -0.01999 3.11998 D19 3.13874 0.00021 0.00360 0.00520 0.00871 -3.13574 D20 -0.00519 0.00004 -0.00156 0.00202 0.00011 -0.00508 D21 1.58384 0.00480 0.03659 0.04536 0.07983 1.66367 D22 -2.59635 -0.00098 0.00103 0.01613 0.02042 -2.57593 D23 -0.45067 -0.00244 -0.00817 -0.02029 -0.02995 -0.48062 D24 -1.57982 0.00405 0.02618 0.00433 0.02862 -1.55120 D25 0.52318 -0.00173 -0.00938 -0.02490 -0.03079 0.49239 D26 2.66885 -0.00319 -0.01858 -0.06132 -0.08115 2.58770 D27 -1.24325 0.00260 0.02889 -0.19539 -0.16532 -1.40857 D28 0.88527 -0.00583 -0.01634 -0.23423 -0.25170 0.63357 D29 2.93349 0.00463 0.01645 -0.14182 -0.12542 2.80807 Item Value Threshold Converged? Maximum Force 0.031803 0.000450 NO RMS Force 0.007546 0.000300 NO Maximum Displacement 1.054620 0.001800 NO RMS Displacement 0.183809 0.001200 NO Predicted change in Energy=-9.778621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911733 1.185617 0.029614 2 6 0 -1.594288 -0.958322 -0.104856 3 6 0 -0.221215 -0.968425 0.015966 4 1 0 -0.915877 2.255493 0.072861 5 1 0 -2.295253 -1.768430 -0.129259 6 1 0 0.453997 -1.797845 0.056318 7 1 0 1.161716 0.689231 0.224404 8 7 0 -2.006406 0.384846 -0.108217 9 7 0 0.190304 0.369970 0.107310 10 6 0 -3.420372 0.835423 -0.165673 11 1 0 -3.716191 0.934341 -1.206141 12 1 0 -4.042841 -0.011368 0.325633 13 1 0 -3.516565 1.768165 0.380653 14 17 0 -4.967005 -1.533296 0.665838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253982 0.000000 3 C 2.262056 1.378415 0.000000 4 H 1.070758 3.289442 3.298400 0.000000 5 H 3.265848 1.071552 2.227719 4.258578 0.000000 6 H 3.281308 2.219515 1.070270 4.278596 2.755664 7 H 2.140919 3.227754 2.168817 2.606249 4.256267 8 N 1.363283 1.404974 2.243584 2.172870 2.172665 9 N 1.373246 2.234758 1.403208 2.186326 3.287357 10 C 2.540480 2.560431 3.677155 2.888943 2.836771 11 H 3.074934 3.049177 4.162802 3.350082 3.237856 12 H 3.365150 2.660349 3.951794 3.870460 2.519575 13 H 2.692162 3.371142 4.298983 2.663794 3.776125 14 Cl 4.923667 3.507105 4.823270 5.578367 2.797450 6 7 8 9 10 6 H 0.000000 7 H 2.591267 0.000000 8 N 3.293144 3.200044 0.000000 9 N 2.184389 1.029213 2.207308 0.000000 10 C 4.689789 4.600985 1.485133 3.650774 0.000000 11 H 5.142871 5.089255 2.104934 4.159853 1.086218 12 H 4.846193 5.252476 2.119500 4.255890 1.160132 13 H 5.346680 4.803626 2.105503 3.971214 1.085234 14 Cl 5.461572 6.534195 3.611589 5.525596 2.948612 11 12 13 14 11 H 0.000000 12 H 1.829590 0.000000 13 H 1.803616 1.856538 0.000000 14 Cl 3.340370 1.812755 3.617285 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 -1.852830 0.926704 -0.186381 2 6 0 -0.550803 -0.847404 0.301170 3 6 0 -1.829069 -1.318221 0.090468 4 1 0 -2.180110 1.927117 -0.382808 5 1 0 0.361887 -1.376393 0.489293 6 1 0 -2.200870 -2.321263 0.124356 7 1 0 -3.630667 -0.237193 -0.447480 8 7 0 -0.584336 0.547778 0.139011 9 7 0 -2.627320 -0.206797 -0.220214 10 6 0 0.601169 1.438027 0.226512 11 1 0 0.734199 1.746404 1.259506 12 1 0 1.508287 0.789978 -0.094539 13 1 0 0.459286 2.282143 -0.440623 14 17 0 2.895223 -0.376017 -0.148818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0239521 0.9795344 0.8368851 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 335.8857474113 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= 6.07D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.027213 -0.005682 -0.011608 Ang= 3.45 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) = -722.649178526 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502276 -0.022352654 -0.001657011 2 6 0.013752303 0.006578618 0.000346925 3 6 -0.012958903 0.008230316 -0.000286002 4 1 -0.000168343 0.001927888 -0.000254476 5 1 -0.009409039 -0.000722047 0.000096140 6 1 0.002658585 -0.000920353 0.000516108 7 1 -0.012364458 -0.003467264 -0.001411406 8 7 0.021253162 0.007223200 0.003886395 9 7 -0.002382319 0.005417251 0.000103102 10 6 0.000853988 -0.004222466 0.006327534 11 1 -0.002024045 0.000300701 -0.002870049 12 1 0.007000555 0.018996299 -0.010566295 13 1 0.001403092 0.005154814 0.000297002 14 17 -0.006112302 -0.022144303 0.005472034 ------------------------------------------------------------------- Cartesian Forces: Max 0.022352654 RMS 0.008414432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022734499 RMS 0.006345972 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.14D-02 DEPred=-9.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.8212D+00 1.4862D+00 Trust test= 1.17D+00 RLast= 4.95D-01 DXMaxT set to 1.49D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.00767 0.01171 0.01500 0.01500 Eigenvalues --- 0.01513 0.01637 0.01682 0.01774 0.06547 Eigenvalues --- 0.06925 0.07986 0.10517 0.13917 0.14112 Eigenvalues --- 0.15997 0.16019 0.16030 0.16460 0.21421 Eigenvalues --- 0.22348 0.23839 0.25566 0.35695 0.37256 Eigenvalues --- 0.37317 0.37993 0.38010 0.38013 0.38247 Eigenvalues --- 0.38447 0.39108 0.42525 0.43295 0.45065 Eigenvalues --- 0.86754 RFO step: Lambda=-7.03747279D-03 EMin= 6.04925713D-03 Quartic linear search produced a step of 0.11067. Iteration 1 RMS(Cart)= 0.07124783 RMS(Int)= 0.00835386 Iteration 2 RMS(Cart)= 0.01972036 RMS(Int)= 0.00044287 Iteration 3 RMS(Cart)= 0.00020448 RMS(Int)= 0.00041324 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02344 0.00192 -0.00049 0.00253 0.00204 2.02548 R2 2.57623 -0.01904 0.00181 -0.01677 -0.01493 2.56130 R3 2.59506 -0.01411 0.00240 -0.01278 -0.01041 2.58465 R4 2.60483 -0.01293 0.00106 -0.00601 -0.00496 2.59987 R5 2.02494 0.00670 -0.00071 0.01349 0.01278 2.03772 R6 2.65502 -0.00997 0.00082 -0.00640 -0.00556 2.64946 R7 2.02252 0.00241 -0.00068 0.00275 0.00207 2.02458 R8 2.65168 -0.00593 0.00173 -0.00231 -0.00061 2.65107 R9 1.94493 -0.01291 0.00226 -0.01197 -0.00970 1.93523 R10 2.80650 -0.00160 -0.00492 0.00874 0.00382 2.81032 R11 2.05265 0.00333 -0.00181 0.00443 0.00262 2.05527 R12 2.19233 -0.00034 -0.01837 -0.03597 -0.05434 2.13799 R13 2.05079 0.00446 -0.00289 0.00115 -0.00174 2.04906 R14 3.42561 0.02273 -0.01085 0.11945 0.10860 3.53421 A1 2.19923 0.00024 0.00107 -0.00158 -0.00053 2.19870 A2 2.20718 0.00062 0.00079 -0.00375 -0.00297 2.20420 A3 1.87677 -0.00086 -0.00186 0.00535 0.00351 1.88028 A4 2.27586 0.00763 0.00192 0.04056 0.04239 2.31825 A5 1.87487 -0.00195 -0.00043 -0.00426 -0.00473 1.87014 A6 2.13036 -0.00573 -0.00118 -0.03766 -0.03889 2.09147 A7 2.26194 0.00261 -0.00023 0.01226 0.01204 2.27398 A8 1.86591 -0.00215 -0.00006 0.00162 0.00152 1.86743 A9 2.15519 -0.00046 0.00027 -0.01391 -0.01363 2.14156 A10 1.90262 0.00406 0.00157 0.00204 0.00355 1.90617 A11 2.20210 0.01142 0.00713 0.04664 0.05351 2.25561 A12 2.17658 -0.01550 -0.00889 -0.04980 -0.05874 2.11785 A13 1.90444 0.00091 0.00076 -0.00457 -0.00391 1.90053 A14 2.18907 -0.00101 0.00006 0.00243 0.00246 2.19153 A15 2.18962 0.00009 -0.00083 0.00195 0.00108 2.19070 A16 1.90072 0.00356 0.00000 0.00745 0.00631 1.90703 A17 1.84731 -0.01769 -0.02230 -0.06857 -0.09136 1.75595 A18 1.90252 0.00408 0.00657 0.02163 0.02810 1.93062 A19 1.90287 0.00236 0.00567 0.00006 0.00416 1.90703 A20 1.96038 -0.00178 0.00702 0.00881 0.01484 1.97522 A21 1.94614 0.00849 0.00300 0.02585 0.02894 1.97508 A22 2.87940 -0.00261 -0.01033 0.09436 0.08403 2.96343 D1 -3.12769 0.00004 0.00234 0.00153 0.00417 -3.12353 D2 -0.04980 -0.00094 -0.00272 -0.01976 -0.02325 -0.07305 D3 0.01003 -0.00021 0.00164 0.00857 0.01034 0.02036 D4 3.08792 -0.00119 -0.00342 -0.01271 -0.01708 3.07084 D5 3.13805 -0.00035 -0.00095 -0.01058 -0.01187 3.12619 D6 0.00739 -0.00004 0.00001 0.00720 0.00707 0.01446 D7 0.00035 -0.00010 -0.00025 -0.01766 -0.01807 -0.01771 D8 -3.13031 0.00022 0.00071 0.00011 0.00087 -3.12944 D9 0.06855 0.00049 -0.00419 0.00840 0.00433 0.07287 D10 -3.05515 0.00052 -0.00178 0.01015 0.00845 -3.04670 D11 3.14017 -0.00058 -0.00019 -0.01615 -0.01646 3.12371 D12 0.01647 -0.00056 0.00222 -0.01440 -0.01233 0.00414 D13 -0.01673 0.00044 -0.00243 0.00387 0.00147 -0.01526 D14 -3.09577 0.00020 0.00232 0.02047 0.02153 -3.07424 D15 3.06200 0.00011 0.00139 -0.01453 -0.01236 3.04963 D16 -0.01705 -0.00013 0.00615 0.00207 0.00770 -0.00935 D17 -0.01067 0.00038 -0.00126 0.01999 0.01891 0.00824 D18 3.11998 0.00006 -0.00221 0.00221 0.00000 3.11998 D19 -3.13574 0.00036 0.00096 0.02129 0.02234 -3.11339 D20 -0.00508 0.00004 0.00001 0.00351 0.00343 -0.00165 D21 1.66367 0.00192 0.00883 -0.02151 -0.01302 1.65065 D22 -2.57593 -0.00295 0.00226 -0.05409 -0.05121 -2.62714 D23 -0.48062 -0.00071 -0.00331 -0.05069 -0.05439 -0.53500 D24 -1.55120 0.00168 0.00317 -0.04342 -0.04052 -1.59172 D25 0.49239 -0.00318 -0.00341 -0.07600 -0.07871 0.41367 D26 2.58770 -0.00094 -0.00898 -0.07260 -0.08189 2.50581 D27 -1.40857 0.00284 -0.01830 -0.02574 -0.04451 -1.45308 D28 0.63357 -0.00124 -0.02786 -0.05347 -0.08126 0.55232 D29 2.80807 0.00403 -0.01388 -0.02432 -0.03780 2.77027 Item Value Threshold Converged? Maximum Force 0.022734 0.000450 NO RMS Force 0.006346 0.000300 NO Maximum Displacement 0.410735 0.001800 NO RMS Displacement 0.090528 0.001200 NO Predicted change in Energy=-4.115426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888825 1.197283 0.015764 2 6 0 -1.647508 -0.915741 -0.098903 3 6 0 -0.279741 -0.972946 0.038025 4 1 0 -0.854918 2.268063 0.049187 5 1 0 -2.415293 -1.672794 -0.110749 6 1 0 0.374471 -1.818233 0.110928 7 1 0 1.158113 0.634813 0.221846 8 7 0 -2.004305 0.439923 -0.122692 9 7 0 0.181696 0.350345 0.101747 10 6 0 -3.428670 0.864142 -0.176126 11 1 0 -3.730293 0.978547 -1.214786 12 1 0 -3.934381 -0.048618 0.261060 13 1 0 -3.582422 1.760687 0.414049 14 17 0 -4.749653 -1.680073 0.675101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248026 0.000000 3 C 2.254190 1.375793 0.000000 4 H 1.071838 3.284317 3.291670 0.000000 5 H 3.253221 1.078315 2.252222 4.241544 0.000000 6 H 3.270827 2.224167 1.071363 4.267671 2.802334 7 H 2.132791 3.221584 2.164741 2.598000 4.266720 8 N 1.355382 1.402033 2.235206 2.166270 2.152354 9 N 1.367740 2.233656 1.402884 2.180589 3.298878 10 C 2.568777 2.519223 3.651918 2.940401 2.732627 11 H 3.104196 3.028451 4.157422 3.395329 3.158754 12 H 3.299675 2.472098 3.776310 3.859404 2.254732 13 H 2.780561 3.342197 4.303701 2.798184 3.664205 14 Cl 4.860030 3.287338 4.570121 5.581085 2.463098 6 7 8 9 10 6 H 0.000000 7 H 2.577563 0.000000 8 N 3.288225 3.187095 0.000000 9 N 2.177149 1.024078 2.199317 0.000000 10 C 4.662769 4.609723 1.487156 3.657313 0.000000 11 H 5.140873 5.106718 2.112301 4.175111 1.087602 12 H 4.660503 5.138298 2.027593 4.138435 1.131374 13 H 5.343927 4.876187 2.126726 4.031771 1.084316 14 Cl 5.156940 6.361276 3.559184 5.363724 2.990420 11 12 13 14 11 H 0.000000 12 H 1.809652 0.000000 13 H 1.812929 1.849559 0.000000 14 Cl 3.417459 1.870225 3.642720 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 -1.893876 0.867899 -0.195325 2 6 0 -0.435695 -0.765890 0.312674 3 6 0 -1.662964 -1.353596 0.109650 4 1 0 -2.311722 1.831634 -0.408525 5 1 0 0.548399 -1.167646 0.494097 6 1 0 -1.950943 -2.385038 0.141499 7 1 0 -3.556575 -0.448672 -0.420870 8 7 0 -0.602952 0.614165 0.130550 9 7 0 -2.564436 -0.324176 -0.199746 10 6 0 0.552425 1.548390 0.193465 11 1 0 0.669923 1.905577 1.213999 12 1 0 1.402781 0.845098 -0.056096 13 1 0 0.435563 2.349281 -0.528102 14 17 0 2.798527 -0.396528 -0.145554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7829948 1.0444476 0.8754202 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.0963911234 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= 5.84D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.016063 -0.001979 -0.011031 Ang= 2.24 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) = -722.654107884 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 -0.001783221 -0.011352802 -0.003187968 2 6 0.014384567 0.002841255 -0.000554302 3 6 -0.008676776 0.004541972 -0.001728803 4 1 0.000095512 0.001342262 -0.000337631 5 1 -0.005879091 -0.002388370 0.001585174 6 1 0.001171657 -0.001057688 -0.000300350 7 1 -0.008701020 -0.001814657 -0.000973398 8 7 0.019790353 0.005351658 0.003183338 9 7 -0.004780434 0.003825392 0.002138303 10 6 0.007788532 -0.004864028 0.000640007 11 1 -0.000993737 0.001924519 -0.001912459 12 1 -0.010235986 0.017812933 -0.004076949 13 1 0.001282421 0.003848315 0.001127237 14 17 -0.003462779 -0.020010762 0.004397801 ------------------------------------------------------------------- Cartesian Forces: Max 0.020010762 RMS 0.006964909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019938824 RMS 0.004224513 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.93D-03 DEPred=-4.12D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.4995D+00 8.3038D-01 Trust test= 1.20D+00 RLast= 2.77D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00744 0.01210 0.01499 0.01501 Eigenvalues --- 0.01516 0.01657 0.01693 0.01786 0.05000 Eigenvalues --- 0.07339 0.07797 0.10045 0.13537 0.15521 Eigenvalues --- 0.15991 0.16010 0.16073 0.19902 0.20762 Eigenvalues --- 0.22361 0.23709 0.26892 0.35603 0.37181 Eigenvalues --- 0.37310 0.37984 0.38010 0.38014 0.38076 Eigenvalues --- 0.38388 0.38850 0.42451 0.43309 0.46422 Eigenvalues --- 0.66938 RFO step: Lambda=-5.52392657D-03 EMin= 6.43854349D-03 Quartic linear search produced a step of 0.22693. Iteration 1 RMS(Cart)= 0.03618043 RMS(Int)= 0.00844170 Iteration 2 RMS(Cart)= 0.00515271 RMS(Int)= 0.00073239 Iteration 3 RMS(Cart)= 0.00084460 RMS(Int)= 0.00014459 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00014443 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02548 0.00133 0.00046 0.00407 0.00453 2.03001 R2 2.56130 -0.01317 -0.00339 -0.02926 -0.03263 2.52867 R3 2.58465 -0.01064 -0.00236 -0.02449 -0.02690 2.55776 R4 2.59987 -0.01097 -0.00112 -0.02012 -0.02123 2.57864 R5 2.03772 0.00585 0.00290 0.01917 0.02207 2.05979 R6 2.64946 -0.00207 -0.00126 -0.00122 -0.00244 2.64702 R7 2.02458 0.00153 0.00047 0.00419 0.00466 2.02924 R8 2.65107 -0.00335 -0.00014 -0.00423 -0.00440 2.64666 R9 1.93523 -0.00891 -0.00220 -0.02127 -0.02348 1.91175 R10 2.81032 0.00501 0.00087 0.02591 0.02678 2.83710 R11 2.05527 0.00230 0.00059 0.00896 0.00955 2.06482 R12 2.13799 0.00802 -0.01233 0.01944 0.00711 2.14509 R13 2.04906 0.00361 -0.00039 0.00875 0.00835 2.05741 R14 3.53421 0.01994 0.02465 0.17173 0.19638 3.73059 A1 2.19870 0.00082 -0.00012 0.00302 0.00295 2.20165 A2 2.20420 0.00079 -0.00067 0.00080 0.00018 2.20438 A3 1.88028 -0.00161 0.00080 -0.00379 -0.00320 1.87708 A4 2.31825 0.00307 0.00962 0.02787 0.03745 2.35570 A5 1.87014 -0.00159 -0.00107 -0.00565 -0.00683 1.86331 A6 2.09147 -0.00153 -0.00883 -0.02281 -0.03160 2.05987 A7 2.27398 0.00125 0.00273 0.01081 0.01350 2.28748 A8 1.86743 -0.00200 0.00034 -0.00525 -0.00518 1.86225 A9 2.14156 0.00075 -0.00309 -0.00606 -0.00917 2.13239 A10 1.90617 0.00257 0.00081 0.00777 0.00841 1.91458 A11 2.25561 -0.00005 0.01214 0.00998 0.02211 2.27772 A12 2.11785 -0.00250 -0.01333 -0.01581 -0.02918 2.08867 A13 1.90053 0.00265 -0.00089 0.00760 0.00633 1.90686 A14 2.19153 -0.00199 0.00056 -0.00615 -0.00565 2.18587 A15 2.19070 -0.00065 0.00025 -0.00044 -0.00025 2.19045 A16 1.90703 -0.00059 0.00143 -0.00838 -0.00718 1.89985 A17 1.75595 0.00356 -0.02073 0.04349 0.02260 1.77855 A18 1.93062 -0.00206 0.00638 -0.00789 -0.00172 1.92890 A19 1.90703 -0.00142 0.00094 -0.00629 -0.00552 1.90151 A20 1.97522 -0.00049 0.00337 -0.02005 -0.01688 1.95834 A21 1.97508 0.00136 0.00657 0.00556 0.01205 1.98713 A22 2.96343 -0.00463 0.01907 0.09144 0.11051 3.07394 D1 -3.12353 -0.00023 0.00095 -0.01162 -0.01069 -3.13422 D2 -0.07305 -0.00004 -0.00528 0.01222 0.00710 -0.06596 D3 0.02036 -0.00058 0.00235 -0.02732 -0.02487 -0.00451 D4 3.07084 -0.00040 -0.00388 -0.00347 -0.00709 3.06375 D5 3.12619 0.00048 -0.00269 0.03090 0.02829 -3.12871 D6 0.01446 -0.00012 0.00160 -0.00488 -0.00322 0.01124 D7 -0.01771 0.00083 -0.00410 0.04666 0.04251 0.02479 D8 -3.12944 0.00024 0.00020 0.01088 0.01100 -3.11844 D9 0.07287 0.00072 0.00098 0.01399 0.01508 0.08795 D10 -3.04670 0.00124 0.00192 0.04053 0.04283 -3.00387 D11 3.12371 -0.00013 -0.00373 0.00411 -0.00006 3.12365 D12 0.00414 0.00040 -0.00280 0.03064 0.02769 0.03183 D13 -0.01526 0.00008 0.00033 -0.00269 -0.00248 -0.01774 D14 -3.07424 -0.00021 0.00489 -0.02577 -0.02093 -3.09517 D15 3.04963 -0.00035 -0.00281 -0.00804 -0.01058 3.03905 D16 -0.00935 -0.00064 0.00175 -0.03113 -0.02904 -0.03838 D17 0.00824 -0.00078 0.00429 -0.04820 -0.04398 -0.03574 D18 3.11998 -0.00021 0.00000 -0.01257 -0.01248 3.10750 D19 -3.11339 -0.00031 0.00507 -0.02441 -0.01960 -3.13300 D20 -0.00165 0.00025 0.00078 0.01123 0.01189 0.01025 D21 1.65065 -0.00187 -0.00295 -0.06468 -0.06757 1.58308 D22 -2.62714 -0.00200 -0.01162 -0.05429 -0.06581 -2.69295 D23 -0.53500 0.00060 -0.01234 -0.02774 -0.04010 -0.57510 D24 -1.59172 -0.00142 -0.00919 -0.03704 -0.04627 -1.63799 D25 0.41367 -0.00155 -0.01786 -0.02665 -0.04451 0.36917 D26 2.50581 0.00105 -0.01858 -0.00010 -0.01879 2.48702 D27 -1.45308 0.00111 -0.01010 0.03913 0.02903 -1.42405 D28 0.55232 0.00161 -0.01844 0.04795 0.02957 0.58189 D29 2.77027 0.00085 -0.00858 0.02052 0.01187 2.78213 Item Value Threshold Converged? Maximum Force 0.019939 0.000450 NO RMS Force 0.004225 0.000300 NO Maximum Displacement 0.158600 0.001800 NO RMS Displacement 0.041827 0.001200 NO Predicted change in Energy=-3.394236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870142 1.198778 0.007615 2 6 0 -1.634393 -0.903845 -0.097419 3 6 0 -0.276510 -0.967141 0.021632 4 1 0 -0.828183 2.271940 0.030975 5 1 0 -2.443076 -1.634663 -0.092106 6 1 0 0.387260 -1.808597 0.088498 7 1 0 1.145290 0.633345 0.239892 8 7 0 -1.975207 0.454655 -0.117507 9 7 0 0.181327 0.353210 0.114419 10 6 0 -3.420072 0.857549 -0.180967 11 1 0 -3.697150 1.015007 -1.226116 12 1 0 -3.940446 -0.075887 0.201709 13 1 0 -3.596847 1.741701 0.429256 14 17 0 -4.833581 -1.750655 0.744571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239673 0.000000 3 C 2.245841 1.364560 0.000000 4 H 1.074236 3.279035 3.285738 0.000000 5 H 3.242291 1.089996 2.269918 4.229015 0.000000 6 H 3.260661 2.222661 1.073830 4.258097 2.841421 7 H 2.106095 3.194271 2.151909 2.573564 4.257987 8 N 1.338112 1.400742 2.219557 2.154121 2.141213 9 N 1.353506 2.218535 1.400554 2.169699 3.298754 10 C 2.579563 2.509609 3.640401 2.960290 2.678346 11 H 3.089957 3.034949 4.145668 3.375075 3.143156 12 H 3.330046 2.468375 3.775074 3.902258 2.181336 13 H 2.812021 3.335795 4.304488 2.846977 3.605945 14 Cl 4.995108 3.414797 4.680110 5.721338 2.535350 6 7 8 9 10 6 H 0.000000 7 H 2.561369 0.000000 8 N 3.278109 3.145977 0.000000 9 N 2.171749 1.011654 2.171341 0.000000 10 C 4.655827 4.590199 1.501328 3.648518 0.000000 11 H 5.136473 5.073861 2.123227 4.156632 1.092658 12 H 4.663061 5.135093 2.060469 4.144967 1.135135 13 H 5.347321 4.873620 2.141297 4.037527 1.088737 14 Cl 5.262221 6.456397 3.711720 5.474727 3.107628 11 12 13 14 11 H 0.000000 12 H 1.813264 0.000000 13 H 1.810636 1.863723 0.000000 14 Cl 3.581058 1.974143 3.718264 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 -1.945895 0.841639 -0.204396 2 6 0 -0.465531 -0.753728 0.324243 3 6 0 -1.672044 -1.361780 0.132869 4 1 0 -2.386006 1.797000 -0.422504 5 1 0 0.552507 -1.100649 0.501261 6 1 0 -1.955125 -2.396718 0.176211 7 1 0 -3.551783 -0.497103 -0.458420 8 7 0 -0.667656 0.617491 0.121802 9 7 0 -2.577959 -0.355060 -0.224037 10 6 0 0.497724 1.560493 0.203177 11 1 0 0.558778 1.959570 1.218515 12 1 0 1.375974 0.863022 0.027843 13 1 0 0.404625 2.347506 -0.543343 14 17 0 2.896166 -0.384082 -0.148193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7603255 0.9941393 0.8404203 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 336.4311262182 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= 5.52D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003332 0.001689 -0.006077 Ang= 0.82 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) = -722.656863907 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.001497851 0.003738154 0.001719419 2 6 -0.002058924 -0.001788604 -0.001958378 3 6 0.000997525 -0.001536839 0.004233916 4 1 0.000095842 -0.000348353 0.000237730 5 1 0.001128145 -0.000812265 0.001477824 6 1 -0.000698524 -0.000094157 -0.000057084 7 1 0.001670492 0.000357263 -0.000389932 8 7 -0.004234945 -0.000702560 0.000371119 9 7 0.000501873 -0.000906350 -0.003875173 10 6 0.006943241 -0.006605684 -0.002867160 11 1 0.000646950 0.001597631 0.000520157 12 1 -0.007850377 0.017040928 -0.001050832 13 1 0.001054335 -0.000188701 0.001095221 14 17 0.003302219 -0.009750463 0.000543174 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040928 RMS 0.003962052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012370426 RMS 0.002385961 Search for a local minimum. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.76D-03 DEPred=-3.39D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.4995D+00 8.8778D-01 Trust test= 8.12D-01 RLast= 2.96D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00646 0.01207 0.01496 0.01500 Eigenvalues --- 0.01518 0.01690 0.01735 0.01778 0.06631 Eigenvalues --- 0.07242 0.07754 0.10294 0.13483 0.14758 Eigenvalues --- 0.15993 0.16017 0.16045 0.18117 0.21663 Eigenvalues --- 0.22356 0.23689 0.26899 0.36044 0.37192 Eigenvalues --- 0.37308 0.37825 0.38010 0.38014 0.38248 Eigenvalues --- 0.38379 0.39082 0.42704 0.43332 0.46808 Eigenvalues --- 0.66396 RFO step: Lambda=-3.82821543D-03 EMin= 6.21388297D-03 Quartic linear search produced a step of -0.06927. Iteration 1 RMS(Cart)= 0.12833217 RMS(Int)= 0.00625066 Iteration 2 RMS(Cart)= 0.00885030 RMS(Int)= 0.00033286 Iteration 3 RMS(Cart)= 0.00004995 RMS(Int)= 0.00030296 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 -0.00034 -0.00031 0.00137 0.00106 2.03107 R2 2.52867 0.00115 0.00226 -0.01465 -0.01237 2.51630 R3 2.55776 0.00253 0.00186 -0.00907 -0.00739 2.55037 R4 2.57864 0.00078 0.00147 -0.00967 -0.00810 2.57054 R5 2.05979 -0.00029 -0.00153 0.01523 0.01370 2.07350 R6 2.64702 0.00265 0.00017 0.00848 0.00885 2.65587 R7 2.02924 -0.00036 -0.00032 0.00127 0.00094 2.03019 R8 2.64666 0.00132 0.00031 0.00129 0.00144 2.64811 R9 1.91175 0.00164 0.00163 -0.00810 -0.00648 1.90527 R10 2.83710 -0.00331 -0.00186 0.00897 0.00711 2.84421 R11 2.06482 -0.00043 -0.00066 0.00166 0.00100 2.06583 R12 2.14509 -0.00408 -0.00049 -0.04170 -0.04219 2.10291 R13 2.05741 0.00029 -0.00058 0.00160 0.00103 2.05844 R14 3.73059 0.00693 -0.01360 0.12179 0.10819 3.83878 A1 2.20165 0.00052 -0.00020 0.00470 0.00440 2.20605 A2 2.20438 0.00024 -0.00001 -0.00017 -0.00027 2.20411 A3 1.87708 -0.00075 0.00022 -0.00401 -0.00464 1.87244 A4 2.35570 -0.00143 -0.00259 0.01647 0.01316 2.36886 A5 1.86331 -0.00021 0.00047 -0.00597 -0.00614 1.85717 A6 2.05987 0.00154 0.00219 -0.01617 -0.01442 2.04546 A7 2.28748 -0.00067 -0.00094 0.00364 0.00278 2.29026 A8 1.86225 0.00020 0.00036 -0.00041 -0.00058 1.86167 A9 2.13239 0.00051 0.00064 -0.00198 -0.00129 2.13110 A10 1.91458 0.00042 -0.00058 0.00691 0.00616 1.92074 A11 2.27772 -0.00016 -0.00153 0.02231 0.02086 2.29858 A12 2.08867 -0.00028 0.00202 -0.02969 -0.02760 2.06107 A13 1.90686 0.00041 -0.00044 0.00600 0.00458 1.91144 A14 2.18587 -0.00009 0.00039 -0.00382 -0.00341 2.18247 A15 2.19045 -0.00032 0.00002 -0.00212 -0.00207 2.18838 A16 1.89985 0.00132 0.00050 0.00015 0.00059 1.90044 A17 1.77855 -0.00766 -0.00157 -0.04811 -0.04969 1.72886 A18 1.92890 0.00090 0.00012 0.00072 0.00110 1.93000 A19 1.90151 0.00193 0.00038 0.00791 0.00788 1.90938 A20 1.95834 -0.00042 0.00117 0.00288 0.00378 1.96212 A21 1.98713 0.00334 -0.00083 0.03133 0.03024 2.01737 A22 3.07394 -0.01237 -0.00765 -0.01963 -0.02728 3.04666 D1 -3.13422 0.00008 0.00074 -0.00098 -0.00025 -3.13447 D2 -0.06596 -0.00021 -0.00049 -0.01017 -0.01072 -0.07668 D3 -0.00451 0.00112 0.00172 0.04454 0.04633 0.04183 D4 3.06375 0.00084 0.00049 0.03535 0.03586 3.09961 D5 -3.12871 -0.00086 -0.00196 -0.02595 -0.02803 3.12645 D6 0.01124 0.00034 0.00022 0.01692 0.01719 0.02843 D7 0.02479 -0.00190 -0.00294 -0.07161 -0.07458 -0.04979 D8 -3.11844 -0.00071 -0.00076 -0.02874 -0.02937 3.13537 D9 0.08795 0.00090 -0.00104 0.05756 0.05693 0.14488 D10 -3.00387 -0.00018 -0.00297 0.02826 0.02584 -2.97803 D11 3.12365 -0.00016 0.00000 -0.01350 -0.01337 3.11028 D12 0.03183 -0.00123 -0.00192 -0.04280 -0.04446 -0.01263 D13 -0.01774 0.00010 0.00017 -0.00014 -0.00011 -0.01784 D14 -3.09517 0.00035 0.00145 0.00558 0.00664 -3.08853 D15 3.03905 -0.00094 0.00073 -0.05484 -0.05331 2.98574 D16 -0.03838 -0.00069 0.00201 -0.04912 -0.04657 -0.08495 D17 -0.03574 0.00195 0.00305 0.07131 0.07454 0.03880 D18 3.10750 0.00074 0.00086 0.02830 0.02914 3.13664 D19 -3.13300 0.00103 0.00136 0.04502 0.04679 -3.08621 D20 0.01025 -0.00017 -0.00082 0.00201 0.00139 0.01163 D21 1.58308 -0.00072 0.00468 -0.15562 -0.15111 1.43197 D22 -2.69295 -0.00167 0.00456 -0.16951 -0.16499 -2.85795 D23 -0.57510 -0.00168 0.00278 -0.15981 -0.15699 -0.73209 D24 -1.63799 -0.00101 0.00321 -0.16404 -0.16089 -1.79888 D25 0.36917 -0.00195 0.00308 -0.17792 -0.17477 0.19439 D26 2.48702 -0.00197 0.00130 -0.16823 -0.16677 2.32025 D27 -1.42405 0.00036 -0.00201 0.00151 -0.00077 -1.42482 D28 0.58189 -0.00105 -0.00205 -0.01815 -0.02041 0.56148 D29 2.78213 0.00243 -0.00082 0.01536 0.01502 2.79715 Item Value Threshold Converged? Maximum Force 0.012370 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.556804 0.001800 NO RMS Displacement 0.132488 0.001200 NO Predicted change in Energy=-2.366405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857999 1.205971 -0.039626 2 6 0 -1.672183 -0.883715 0.002886 3 6 0 -0.317779 -0.970970 0.094097 4 1 0 -0.787298 2.277545 -0.083415 5 1 0 -2.513977 -1.577235 0.122740 6 1 0 0.330882 -1.819725 0.208277 7 1 0 1.146921 0.600970 0.082555 8 7 0 -1.976262 0.485064 -0.093010 9 7 0 0.174262 0.339798 0.035171 10 6 0 -3.425850 0.887607 -0.137239 11 1 0 -3.691963 1.139261 -1.167246 12 1 0 -3.886882 -0.087688 0.135883 13 1 0 -3.616684 1.708003 0.553457 14 17 0 -4.706918 -1.919486 0.449923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243099 0.000000 3 C 2.246952 1.360273 0.000000 4 H 1.074796 3.283906 3.287067 0.000000 5 H 3.242663 1.097247 2.278522 4.228859 0.000000 6 H 3.260327 2.220489 1.074329 4.257116 2.856456 7 H 2.097775 3.187160 2.148599 2.565084 4.260090 8 N 1.331566 1.405424 2.214861 2.150980 2.142140 9 N 1.349598 2.215262 1.401317 2.166455 3.302925 10 C 2.589352 2.496510 3.628764 2.982748 2.640937 11 H 3.050791 3.088875 4.174827 3.302644 3.229716 12 H 3.298256 2.357168 3.677014 3.905104 2.025782 13 H 2.866030 3.286521 4.274422 2.955573 3.492030 14 Cl 4.982200 3.237634 4.504534 5.767403 2.243473 6 7 8 9 10 6 H 0.000000 7 H 2.557634 0.000000 8 N 3.275018 3.130260 0.000000 9 N 2.172104 1.008227 2.159232 0.000000 10 C 4.643497 4.587015 1.505092 3.645631 0.000000 11 H 5.179860 5.026586 2.127343 4.127062 1.093188 12 H 4.560124 5.080971 2.007712 4.084823 1.112810 13 H 5.305403 4.913167 2.145807 4.063481 1.089279 14 Cl 5.044578 6.383971 3.678739 5.394654 3.140965 11 12 13 14 11 H 0.000000 12 H 1.800429 0.000000 13 H 1.813823 1.863299 0.000000 14 Cl 3.605732 2.031395 3.789196 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 -1.995152 0.797425 -0.112661 2 6 0 -0.366268 -0.719778 0.163614 3 6 0 -1.541563 -1.396573 0.058871 4 1 0 -2.519837 1.728622 -0.225635 5 1 0 0.697666 -0.988097 0.162134 6 1 0 -1.754252 -2.449634 0.055598 7 1 0 -3.532828 -0.627637 -0.186236 8 7 0 -0.684477 0.645717 0.066737 9 7 0 -2.549083 -0.432877 -0.082136 10 6 0 0.445735 1.639554 0.081337 11 1 0 0.494964 2.104972 1.069276 12 1 0 1.299369 0.935812 -0.038668 13 1 0 0.323044 2.370705 -0.716720 14 17 0 2.845311 -0.381670 -0.068172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7213083 1.0359849 0.8573356 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.6773637289 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= 5.37D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.007506 -0.001408 -0.010616 Ang= 1.50 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) = -722.657810707 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 0.000996612 0.007130336 -0.007805616 2 6 -0.000309766 0.001601521 0.005010239 3 6 0.004350016 -0.001377410 -0.002866729 4 1 0.000230581 -0.000621234 -0.000203148 5 1 0.000894664 -0.004232950 -0.003682026 6 1 -0.000855517 0.000162554 -0.000830536 7 1 0.004758498 0.001124156 0.000397933 8 7 -0.008855782 -0.004640316 0.004310793 9 7 0.003168134 -0.001525812 0.005454923 10 6 0.013953718 -0.002299707 -0.006079661 11 1 0.000414648 0.001564723 0.001329898 12 1 -0.019664142 0.013659898 0.002135373 13 1 -0.000127804 -0.001599507 0.001262484 14 17 0.001046142 -0.008946252 0.001566073 ------------------------------------------------------------------- Cartesian Forces: Max 0.019664142 RMS 0.005553685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015752070 RMS 0.004043252 Search for a local minimum. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.47D-04 DEPred=-2.37D-03 R= 4.00D-01 Trust test= 4.00D-01 RLast= 4.59D-01 DXMaxT set to 1.49D+00 ITU= 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.00777 0.01226 0.01501 0.01502 Eigenvalues --- 0.01619 0.01698 0.01770 0.02457 0.06648 Eigenvalues --- 0.07415 0.08090 0.10031 0.12982 0.14297 Eigenvalues --- 0.15854 0.16002 0.16021 0.16100 0.20942 Eigenvalues --- 0.22425 0.24171 0.31838 0.36513 0.37191 Eigenvalues --- 0.37322 0.37727 0.38010 0.38013 0.38381 Eigenvalues --- 0.38721 0.39039 0.43244 0.43418 0.49298 Eigenvalues --- 0.72577 RFO step: Lambda=-2.17465186D-03 EMin= 5.98112772D-03 Quartic linear search produced a step of -0.33737. Iteration 1 RMS(Cart)= 0.04474611 RMS(Int)= 0.00354589 Iteration 2 RMS(Cart)= 0.00139168 RMS(Int)= 0.00016946 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00016945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 -0.00060 -0.00036 -0.00060 -0.00095 2.03012 R2 2.51630 0.00854 0.00417 0.00507 0.00915 2.52545 R3 2.55037 0.00501 0.00249 0.00390 0.00637 2.55674 R4 2.57054 0.00581 0.00273 0.00313 0.00593 2.57647 R5 2.07350 0.00159 -0.00462 0.00646 0.00183 2.07533 R6 2.65587 0.00464 -0.00298 0.00835 0.00533 2.66119 R7 2.03019 -0.00073 -0.00032 -0.00069 -0.00101 2.02918 R8 2.64811 0.00123 -0.00049 0.00051 0.00010 2.64820 R9 1.90527 0.00490 0.00218 0.00385 0.00604 1.91131 R10 2.84421 0.00485 -0.00240 0.00416 0.00176 2.84598 R11 2.06583 -0.00099 -0.00034 -0.00108 -0.00142 2.06441 R12 2.10291 0.00449 0.01423 -0.01284 0.00140 2.10430 R13 2.05844 -0.00038 -0.00035 0.00023 -0.00011 2.05833 R14 3.83878 0.00789 -0.03650 0.05366 0.01716 3.85594 A1 2.20605 -0.00101 -0.00149 -0.00088 -0.00235 2.20371 A2 2.20411 -0.00156 0.00009 -0.00382 -0.00371 2.20041 A3 1.87244 0.00261 0.00157 0.00516 0.00661 1.87906 A4 2.36886 -0.00358 -0.00444 -0.00764 -0.01221 2.35665 A5 1.85717 0.00054 0.00207 -0.00076 0.00125 1.85842 A6 2.04546 0.00334 0.00486 0.01200 0.01672 2.06218 A7 2.29026 -0.00180 -0.00094 -0.00402 -0.00506 2.28520 A8 1.86167 0.00236 0.00020 0.00425 0.00456 1.86624 A9 2.13110 -0.00056 0.00043 0.00031 0.00063 2.13174 A10 1.92074 -0.00346 -0.00208 -0.00403 -0.00641 1.91432 A11 2.29858 -0.01034 -0.00704 -0.01544 -0.02268 2.27591 A12 2.06107 0.01389 0.00931 0.02196 0.03114 2.09221 A13 1.91144 -0.00191 -0.00155 -0.00335 -0.00493 1.90651 A14 2.18247 0.00115 0.00115 0.00256 0.00358 2.18604 A15 2.18838 0.00084 0.00070 0.00167 0.00223 2.19061 A16 1.90044 -0.00281 -0.00020 0.00065 0.00033 1.90077 A17 1.72886 0.01575 0.01676 0.00582 0.02256 1.75142 A18 1.93000 -0.00428 -0.00037 -0.01241 -0.01284 1.91717 A19 1.90938 -0.00157 -0.00266 0.00992 0.00730 1.91668 A20 1.96212 0.00106 -0.00127 -0.00060 -0.00180 1.96032 A21 2.01737 -0.00668 -0.01020 -0.00274 -0.01279 2.00458 A22 3.04666 -0.00242 0.00921 -0.03988 -0.03067 3.01599 D1 -3.13447 -0.00082 0.00008 -0.02302 -0.02273 3.12599 D2 -0.07668 0.00117 0.00362 0.01548 0.01867 -0.05801 D3 0.04183 -0.00219 -0.01563 -0.03668 -0.05227 -0.01045 D4 3.09961 -0.00020 -0.01210 0.00183 -0.01088 3.08874 D5 3.12645 0.00143 0.00946 0.00877 0.01808 -3.13865 D6 0.02843 -0.00072 -0.00580 -0.01265 -0.01854 0.00989 D7 -0.04979 0.00281 0.02516 0.02248 0.04759 -0.00220 D8 3.13537 0.00066 0.00991 0.00106 0.01097 -3.13684 D9 0.14488 -0.00179 -0.01921 -0.01592 -0.03514 0.10974 D10 -2.97803 -0.00165 -0.00872 -0.05039 -0.05916 -3.03719 D11 3.11028 0.00086 0.00451 0.01248 0.01684 3.12712 D12 -0.01263 0.00100 0.01500 -0.02200 -0.00718 -0.01981 D13 -0.01784 0.00073 0.00004 0.03714 0.03710 0.01925 D14 -3.08853 0.00023 -0.00224 0.00639 0.00344 -3.08510 D15 2.98574 0.00205 0.01799 0.05735 0.07563 3.06136 D16 -0.08495 0.00155 0.01571 0.02660 0.04196 -0.04299 D17 0.03880 -0.00241 -0.02515 0.00044 -0.02459 0.01421 D18 3.13664 -0.00025 -0.00983 0.02198 0.01219 -3.13435 D19 -3.08621 -0.00227 -0.01579 -0.03010 -0.04594 -3.13214 D20 0.01163 -0.00010 -0.00047 -0.00856 -0.00916 0.00248 D21 1.43197 -0.00305 0.05098 -0.13306 -0.08210 1.34987 D22 -2.85795 0.00133 0.05566 -0.11927 -0.06358 -2.92153 D23 -0.73209 0.00038 0.05296 -0.12449 -0.07163 -0.80372 D24 -1.79888 -0.00171 0.05428 -0.09323 -0.03890 -1.83778 D25 0.19439 0.00267 0.05896 -0.07943 -0.02038 0.17401 D26 2.32025 0.00173 0.05626 -0.08466 -0.02843 2.29182 D27 -1.42482 0.00000 0.00026 0.07353 0.07377 -1.35105 D28 0.56148 0.00354 0.00689 0.08017 0.08722 0.64870 D29 2.79715 -0.00188 -0.00507 0.08586 0.08065 2.87780 Item Value Threshold Converged? Maximum Force 0.015752 0.000450 NO RMS Force 0.004043 0.000300 NO Maximum Displacement 0.159649 0.001800 NO RMS Displacement 0.044268 0.001200 NO Predicted change in Energy=-1.522313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864779 1.197648 -0.075166 2 6 0 -1.654800 -0.900283 0.031788 3 6 0 -0.295838 -0.966104 0.119999 4 1 0 -0.805945 2.267120 -0.158058 5 1 0 -2.475256 -1.624589 0.122970 6 1 0 0.362370 -1.807957 0.225286 7 1 0 1.155452 0.622874 0.071126 8 7 0 -1.982581 0.465183 -0.074091 9 7 0 0.182368 0.348748 0.040496 10 6 0 -3.427189 0.888813 -0.116006 11 1 0 -3.682970 1.173750 -1.139143 12 1 0 -3.925222 -0.072663 0.143832 13 1 0 -3.595939 1.698100 0.593204 14 17 0 -4.791400 -1.905239 0.378217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244301 0.000000 3 C 2.245797 1.363411 0.000000 4 H 1.074292 3.284666 3.285005 0.000000 5 H 3.255444 1.098218 2.276724 4.243933 0.000000 6 H 3.260342 2.220425 1.073797 4.256544 2.845385 7 H 2.105493 3.196727 2.152552 2.569660 4.270341 8 N 1.336408 1.408243 2.220665 2.153717 2.156086 9 N 1.352969 2.221562 1.401369 2.167103 3.311166 10 C 2.581277 2.522712 3.647160 2.961827 2.698236 11 H 3.012444 3.128285 4.199652 3.230364 3.298818 12 H 3.320837 2.419158 3.737811 3.910960 2.123984 13 H 2.855942 3.291626 4.267619 2.944867 3.537981 14 Cl 5.025119 3.311830 4.599862 5.794827 2.347007 6 7 8 9 10 6 H 0.000000 7 H 2.561578 0.000000 8 N 3.279571 3.145346 0.000000 9 N 2.172078 1.011423 2.171103 0.000000 10 C 4.663669 4.594164 1.506026 3.653090 0.000000 11 H 5.207401 5.017822 2.127845 4.124683 1.092439 12 H 4.626156 5.128577 2.027467 4.130442 1.113548 13 H 5.300567 4.899428 2.137356 4.049918 1.089220 14 Cl 5.156957 6.469213 3.703100 5.471095 3.148342 11 12 13 14 11 H 0.000000 12 H 1.805065 0.000000 13 H 1.812055 1.856330 0.000000 14 Cl 3.607101 2.040475 3.802552 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 -1.992873 0.816947 -0.060889 2 6 0 -0.398072 -0.751066 0.125731 3 6 0 -1.597919 -1.391862 0.032801 4 1 0 -2.495717 1.764172 -0.124259 5 1 0 0.653090 -1.068665 0.142234 6 1 0 -1.838673 -2.438318 0.035525 7 1 0 -3.577581 -0.566511 -0.149453 8 7 0 -0.674524 0.627650 0.049153 9 7 0 -2.582910 -0.400537 -0.071626 10 6 0 0.457582 1.620851 0.048659 11 1 0 0.503345 2.105917 1.026432 12 1 0 1.325863 0.934397 -0.073234 13 1 0 0.321911 2.335795 -0.761802 14 17 0 2.888088 -0.377988 -0.047997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7783671 1.0086463 0.8388458 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 336.8251161599 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= 5.49D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001131 0.000229 0.003048 Ang= -0.37 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) = -722.659677794 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000196799 0.004120834 -0.000752719 2 6 -0.002334792 0.001276203 0.005883554 3 6 0.001922085 -0.001215650 -0.002720932 4 1 -0.000021908 -0.000143742 0.000409471 5 1 0.000692466 0.000184033 -0.001986700 6 1 -0.000596477 -0.000105915 0.000018756 7 1 0.001901023 0.000547819 0.000057382 8 7 -0.002090083 -0.004717442 -0.000774111 9 7 -0.000321870 -0.000747543 0.000436325 10 6 0.013371649 -0.002813810 -0.004567431 11 1 -0.000010477 0.000944845 0.000971945 12 1 -0.015928525 0.011353910 0.000915036 13 1 -0.000318336 -0.000941834 0.001107129 14 17 0.003538446 -0.007741706 0.001002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.015928525 RMS 0.004302337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005734543 RMS 0.001357107 Search for a local minimum. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.87D-03 DEPred=-1.52D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.4995D+00 7.7267D-01 Trust test= 1.23D+00 RLast= 2.58D-01 DXMaxT set to 1.49D+00 ITU= 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00785 0.01219 0.01496 0.01501 Eigenvalues --- 0.01633 0.01760 0.02126 0.02426 0.06722 Eigenvalues --- 0.07270 0.07708 0.10150 0.11037 0.13636 Eigenvalues --- 0.15993 0.16008 0.16067 0.16181 0.20900 Eigenvalues --- 0.22450 0.24226 0.29385 0.36382 0.37198 Eigenvalues --- 0.37315 0.37857 0.38011 0.38012 0.38393 Eigenvalues --- 0.38467 0.39053 0.43332 0.43435 0.51684 Eigenvalues --- 0.74360 RFO step: Lambda=-2.44558228D-03 EMin= 3.46074577D-03 Quartic linear search produced a step of 0.46673. Iteration 1 RMS(Cart)= 0.09367964 RMS(Int)= 0.01716583 Iteration 2 RMS(Cart)= 0.01117867 RMS(Int)= 0.00090141 Iteration 3 RMS(Cart)= 0.00025268 RMS(Int)= 0.00088729 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00088729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00018 -0.00045 -0.00056 -0.00101 2.02911 R2 2.52545 0.00259 0.00427 0.00620 0.01025 2.53570 R3 2.55674 0.00179 0.00297 0.00447 0.00679 2.56353 R4 2.57647 0.00155 0.00277 0.00250 0.00580 2.58228 R5 2.07533 -0.00080 0.00086 0.00632 0.00718 2.08251 R6 2.66119 -0.00111 0.00249 0.00546 0.00845 2.66964 R7 2.02918 -0.00028 -0.00047 -0.00107 -0.00153 2.02765 R8 2.64820 0.00118 0.00005 0.00361 0.00346 2.65166 R9 1.91131 0.00198 0.00282 0.00626 0.00908 1.92039 R10 2.84598 -0.00038 0.00082 0.00784 0.00867 2.85464 R11 2.06441 -0.00066 -0.00066 -0.00340 -0.00406 2.06035 R12 2.10430 0.00287 0.00065 -0.02286 -0.02221 2.08209 R13 2.05833 0.00007 -0.00005 -0.00077 -0.00082 2.05751 R14 3.85594 0.00557 0.00801 0.09529 0.10330 3.95924 A1 2.20371 0.00036 -0.00109 0.00211 0.00111 2.20482 A2 2.20041 0.00034 -0.00173 -0.00138 -0.00300 2.19741 A3 1.87906 -0.00070 0.00309 -0.00088 0.00169 1.88075 A4 2.35665 -0.00008 -0.00570 0.00775 -0.00231 2.35434 A5 1.85842 0.00024 0.00058 -0.00034 -0.00215 1.85627 A6 2.06218 0.00003 0.00780 0.00631 0.00969 2.07187 A7 2.28520 -0.00061 -0.00236 -0.00599 -0.00876 2.27644 A8 1.86624 0.00013 0.00213 0.00191 0.00469 1.87092 A9 2.13174 0.00048 0.00030 0.00407 0.00395 2.13569 A10 1.91432 0.00057 -0.00299 0.00060 -0.00195 1.91237 A11 2.27591 -0.00201 -0.01058 -0.01467 -0.02577 2.25013 A12 2.09221 0.00144 0.01453 0.01432 0.02836 2.12057 A13 1.90651 -0.00021 -0.00230 0.00019 -0.00280 1.90371 A14 2.18604 0.00010 0.00167 -0.00027 0.00129 2.18733 A15 2.19061 0.00012 0.00104 0.00021 0.00115 2.19176 A16 1.90077 -0.00012 0.00016 0.00831 0.00825 1.90902 A17 1.75142 0.00088 0.01053 -0.00747 0.00283 1.75425 A18 1.91717 0.00018 -0.00599 -0.01329 -0.01941 1.89776 A19 1.91668 0.00086 0.00341 0.02211 0.02538 1.94207 A20 1.96032 0.00003 -0.00084 0.00519 0.00444 1.96476 A21 2.00458 -0.00170 -0.00597 -0.01553 -0.02159 1.98298 A22 3.01599 -0.00573 -0.01432 -0.06937 -0.08368 2.93230 D1 3.12599 0.00040 -0.01061 0.02649 0.01605 -3.14115 D2 -0.05801 0.00045 0.00871 0.03402 0.04224 -0.01577 D3 -0.01045 0.00061 -0.02440 0.05603 0.03180 0.02136 D4 3.08874 0.00066 -0.00508 0.06357 0.05800 -3.13645 D5 -3.13865 0.00030 0.00844 0.01059 0.01876 -3.11989 D6 0.00989 -0.00010 -0.00865 -0.00781 -0.01652 -0.00663 D7 -0.00220 0.00009 0.02221 -0.01887 0.00311 0.00091 D8 -3.13684 -0.00032 0.00512 -0.03727 -0.03218 3.11416 D9 0.10974 -0.00123 -0.01640 -0.08412 -0.10012 0.00962 D10 -3.03719 -0.00085 -0.02761 -0.08528 -0.11225 3.13374 D11 3.12712 0.00073 0.00786 0.05926 0.06690 -3.08917 D12 -0.01981 0.00111 -0.00335 0.05810 0.05476 0.03495 D13 0.01925 -0.00110 0.01732 -0.07222 -0.05492 -0.03566 D14 -3.08510 -0.00104 0.00160 -0.07806 -0.07737 3.12072 D15 3.06136 0.00046 0.03530 0.04284 0.07913 3.14050 D16 -0.04299 0.00051 0.01959 0.03700 0.05669 0.01370 D17 0.01421 -0.00079 -0.01148 -0.02616 -0.03747 -0.02326 D18 -3.13435 -0.00038 0.00569 -0.00770 -0.00207 -3.13643 D19 -3.13214 -0.00045 -0.02144 -0.02723 -0.04845 3.10259 D20 0.00248 -0.00004 -0.00427 -0.00877 -0.01305 -0.01058 D21 1.34987 -0.00046 -0.03832 -0.12736 -0.16582 1.18405 D22 -2.92153 0.00087 -0.02968 -0.10310 -0.13285 -3.05438 D23 -0.80372 -0.00053 -0.03343 -0.13068 -0.16413 -0.96785 D24 -1.83778 -0.00043 -0.01815 -0.11955 -0.13768 -1.97546 D25 0.17401 0.00090 -0.00951 -0.09528 -0.10471 0.06930 D26 2.29182 -0.00051 -0.01327 -0.12286 -0.13600 2.15582 D27 -1.35105 0.00082 0.03443 0.15040 0.18476 -1.16630 D28 0.64870 0.00142 0.04071 0.16424 0.20516 0.85386 D29 2.87780 0.00082 0.03764 0.17782 0.21533 3.09313 Item Value Threshold Converged? Maximum Force 0.005735 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.445139 0.001800 NO RMS Displacement 0.092312 0.001200 NO Predicted change in Energy=-1.529885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873935 1.189519 -0.106781 2 6 0 -1.656039 -0.901577 0.179374 3 6 0 -0.291086 -0.964529 0.164754 4 1 0 -0.819290 2.251228 -0.257600 5 1 0 -2.467815 -1.641043 0.272384 6 1 0 0.367408 -1.808510 0.238096 7 1 0 1.160450 0.619468 -0.047384 8 7 0 -1.993882 0.455442 -0.020940 9 7 0 0.182968 0.346401 0.004442 10 6 0 -3.433272 0.908355 -0.091476 11 1 0 -3.652530 1.261186 -1.099526 12 1 0 -3.952906 -0.039432 0.122151 13 1 0 -3.596057 1.675012 0.664298 14 17 0 -4.775742 -1.966120 0.142660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.250834 0.000000 3 C 2.247970 1.366483 0.000000 4 H 1.073759 3.291090 3.286104 0.000000 5 H 3.270520 1.102017 2.281974 4.260082 0.000000 6 H 3.263135 2.218179 1.072985 4.258572 2.840372 7 H 2.113577 3.208988 2.158936 2.574141 4.286778 8 N 1.341834 1.412715 2.224931 2.158824 2.169309 9 N 1.356562 2.229349 1.403199 2.168306 3.323910 10 C 2.574780 2.551033 3.666972 2.943435 2.750260 11 H 2.951486 3.209222 4.225106 3.117094 3.421786 12 H 3.323069 2.454010 3.777108 3.900113 2.189344 13 H 2.870577 3.261538 4.259056 2.982005 3.524593 14 Cl 5.024378 3.296536 4.595195 5.796529 2.334316 6 7 8 9 10 6 H 0.000000 7 H 2.570115 0.000000 8 N 3.281504 3.158704 0.000000 9 N 2.175375 1.016229 2.179727 0.000000 10 C 4.683497 4.603008 1.510612 3.660899 0.000000 11 H 5.231842 4.968257 2.136278 4.094706 1.090289 12 H 4.669925 5.158420 2.025623 4.155499 1.101796 13 H 5.293924 4.923923 2.126938 4.059759 1.088787 14 Cl 5.146450 6.477635 3.691812 5.473177 3.181140 11 12 13 14 11 H 0.000000 12 H 1.809510 0.000000 13 H 1.812600 1.833189 0.000000 14 Cl 3.635951 2.095140 3.862850 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 -1.992564 0.812178 0.021344 2 6 0 -0.385214 -0.761378 -0.059886 3 6 0 -1.592352 -1.399681 -0.008296 4 1 0 -2.499289 1.758042 0.060455 5 1 0 0.666707 -1.088254 -0.092400 6 1 0 -1.825128 -2.446659 0.022530 7 1 0 -3.586260 -0.575334 0.067778 8 7 0 -0.664597 0.622589 -0.011478 9 7 0 -2.584846 -0.408257 0.023294 10 6 0 0.441094 1.651813 -0.021221 11 1 0 0.463242 2.168092 0.938828 12 1 0 1.320991 1.000371 -0.145155 13 1 0 0.279678 2.330542 -0.857120 14 17 0 2.888258 -0.380277 0.019454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7051713 1.0106775 0.8367746 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 336.0414189043 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_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000925 0.000001 -0.001420 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) = -722.661098298 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055406 -0.001735090 -0.001901134 2 6 -0.001873133 0.002413207 -0.004930367 3 6 -0.001148105 0.000513664 0.001984332 4 1 -0.000283331 0.000336183 0.000368476 5 1 0.000986954 0.002803026 -0.001685150 6 1 0.000290915 -0.000117845 0.001674169 7 1 -0.002065718 -0.000419561 0.000465536 8 7 0.003116156 -0.002022705 0.003557481 9 7 -0.001708154 0.000108354 -0.002267255 10 6 0.016921127 -0.001600713 0.002181879 11 1 0.000022996 -0.000101314 0.000132088 12 1 -0.017353322 0.004594521 -0.001818427 13 1 -0.001302956 0.000678835 0.000583258 14 17 0.004341165 -0.005450561 0.001655115 ------------------------------------------------------------------- Cartesian Forces: Max 0.017353322 RMS 0.004289797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006841466 RMS 0.002000380 Search for a local minimum. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.42D-03 DEPred=-1.53D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 2.4995D+00 1.7120D+00 Trust test= 9.29D-01 RLast= 5.71D-01 DXMaxT set to 1.71D+00 ITU= 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00862 0.01203 0.01485 0.01506 Eigenvalues --- 0.01567 0.01759 0.02326 0.03945 0.06649 Eigenvalues --- 0.06776 0.07799 0.09739 0.10132 0.13696 Eigenvalues --- 0.15988 0.16002 0.16075 0.16390 0.21340 Eigenvalues --- 0.22503 0.24073 0.28655 0.36408 0.37202 Eigenvalues --- 0.37303 0.37876 0.38011 0.38013 0.38364 Eigenvalues --- 0.38436 0.39109 0.43341 0.43395 0.51299 Eigenvalues --- 0.82075 RFO step: Lambda=-2.39784328D-03 EMin= 2.27239154D-03 Quartic linear search produced a step of 0.12647. Iteration 1 RMS(Cart)= 0.05402039 RMS(Int)= 0.02240922 Iteration 2 RMS(Cart)= 0.01408422 RMS(Int)= 0.00041765 Iteration 3 RMS(Cart)= 0.00065086 RMS(Int)= 0.00031198 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 0.00027 -0.00013 -0.00057 -0.00070 2.02841 R2 2.53570 -0.00284 0.00130 0.00559 0.00696 2.54266 R3 2.56353 -0.00212 0.00086 0.00277 0.00354 2.56707 R4 2.58228 -0.00211 0.00073 0.00233 0.00306 2.58534 R5 2.08251 -0.00275 0.00091 -0.00153 -0.00063 2.08188 R6 2.66964 -0.00625 0.00107 -0.00173 -0.00052 2.66913 R7 2.02765 0.00039 -0.00019 -0.00084 -0.00103 2.02662 R8 2.65166 -0.00072 0.00044 0.00231 0.00262 2.65428 R9 1.92039 -0.00212 0.00115 0.00466 0.00581 1.92621 R10 2.85464 -0.00320 0.00110 0.00476 0.00586 2.86050 R11 2.06035 -0.00016 -0.00051 -0.00520 -0.00571 2.05464 R12 2.08209 0.00684 -0.00281 -0.00975 -0.01256 2.06954 R13 2.05751 0.00108 -0.00010 -0.00001 -0.00012 2.05739 R14 3.95924 0.00332 0.01306 0.07825 0.09131 4.05055 A1 2.20482 0.00052 0.00014 0.00251 0.00260 2.20742 A2 2.19741 0.00113 -0.00038 0.00182 0.00140 2.19880 A3 1.88075 -0.00163 0.00021 -0.00389 -0.00380 1.87696 A4 2.35434 0.00135 -0.00029 0.00191 0.00058 2.35492 A5 1.85627 0.00056 -0.00027 0.00057 -0.00056 1.85571 A6 2.07187 -0.00185 0.00122 -0.00384 -0.00359 2.06828 A7 2.27644 0.00074 -0.00111 -0.00615 -0.00735 2.26909 A8 1.87092 -0.00143 0.00059 0.00018 0.00043 1.87136 A9 2.13569 0.00068 0.00050 0.00547 0.00586 2.14155 A10 1.91237 0.00208 -0.00025 0.00348 0.00284 1.91521 A11 2.25013 0.00232 -0.00326 -0.01484 -0.01868 2.23146 A12 2.12057 -0.00439 0.00359 0.01216 0.01509 2.13565 A13 1.90371 0.00051 -0.00035 0.00227 0.00156 1.90527 A14 2.18733 -0.00033 0.00016 -0.00111 -0.00094 2.18639 A15 2.19176 -0.00016 0.00015 -0.00040 -0.00025 2.19151 A16 1.90902 -0.00117 0.00104 -0.00172 -0.00090 1.90812 A17 1.75425 -0.00124 0.00036 0.01274 0.01296 1.76721 A18 1.89776 0.00271 -0.00245 -0.00386 -0.00634 1.89141 A19 1.94207 0.00093 0.00321 0.01959 0.02273 1.96480 A20 1.96476 -0.00032 0.00056 0.00425 0.00491 1.96967 A21 1.98298 -0.00095 -0.00273 -0.03017 -0.03287 1.95011 A22 2.93230 -0.00551 -0.01058 -0.08912 -0.09971 2.83260 D1 -3.14115 -0.00044 0.00203 -0.00748 -0.00532 3.13671 D2 -0.01577 0.00031 0.00534 0.05041 0.05522 0.03945 D3 0.02136 -0.00135 0.00402 -0.02998 -0.02599 -0.00464 D4 -3.13645 -0.00060 0.00733 0.02790 0.03456 -3.10190 D5 -3.11989 -0.00086 0.00237 -0.03279 -0.03066 3.13263 D6 -0.00663 0.00006 -0.00209 -0.00427 -0.00653 -0.01316 D7 0.00091 0.00004 0.00039 -0.01040 -0.01011 -0.00920 D8 3.11416 0.00096 -0.00407 0.01812 0.01403 3.12819 D9 0.00962 -0.00021 -0.01266 -0.07134 -0.08420 -0.07459 D10 3.13374 -0.00076 -0.01420 -0.10465 -0.11900 3.01474 D11 -3.08917 -0.00158 0.00846 -0.03021 -0.02190 -3.11107 D12 0.03495 -0.00213 0.00693 -0.06352 -0.05669 -0.02174 D13 -0.03566 0.00216 -0.00695 0.05932 0.05250 0.01684 D14 3.12072 0.00141 -0.00978 0.00678 -0.00374 3.11699 D15 3.14050 0.00098 0.01001 0.09239 0.10256 -3.04013 D16 0.01370 0.00022 0.00717 0.03986 0.04632 0.06002 D17 -0.02326 0.00138 -0.00474 0.04764 0.04303 0.01977 D18 -3.13643 0.00046 -0.00026 0.01904 0.01882 -3.11760 D19 3.10259 0.00088 -0.00613 0.01749 0.01121 3.11380 D20 -0.01058 -0.00004 -0.00165 -0.01111 -0.01300 -0.02358 D21 1.18405 0.00037 -0.02097 -0.07925 -0.10020 1.08385 D22 -3.05438 0.00036 -0.01680 -0.05155 -0.06829 -3.12266 D23 -0.96785 -0.00023 -0.02076 -0.08093 -0.10163 -1.06949 D24 -1.97546 0.00127 -0.01741 -0.01539 -0.03288 -2.00834 D25 0.06930 0.00125 -0.01324 0.01231 -0.00096 0.06834 D26 2.15582 0.00066 -0.01720 -0.01707 -0.03431 2.12151 D27 -1.16630 0.00292 0.02337 0.20590 0.22912 -0.93718 D28 0.85386 0.00130 0.02595 0.21830 0.24449 1.09834 D29 3.09313 0.00087 0.02723 0.21571 0.24286 -2.94720 Item Value Threshold Converged? Maximum Force 0.006841 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.197529 0.001800 NO RMS Displacement 0.054301 0.001200 NO Predicted change in Energy=-1.462083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881649 1.182213 -0.137325 2 6 0 -1.667390 -0.902171 0.218657 3 6 0 -0.300806 -0.965808 0.208449 4 1 0 -0.825957 2.239909 -0.311507 5 1 0 -2.480496 -1.644214 0.262720 6 1 0 0.350749 -1.812184 0.304615 7 1 0 1.154438 0.601534 -0.112401 8 7 0 -2.003201 0.454339 0.013468 9 7 0 0.174262 0.334412 -0.029447 10 6 0 -3.437708 0.930137 -0.071004 11 1 0 -3.631280 1.314065 -1.069642 12 1 0 -3.982878 0.003158 0.136014 13 1 0 -3.598599 1.674740 0.706816 14 17 0 -4.671214 -2.024731 0.045039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255830 0.000000 3 C 2.251873 1.368104 0.000000 4 H 1.073388 3.295717 3.289796 0.000000 5 H 3.271856 1.101686 2.283469 4.260710 0.000000 6 H 3.268108 2.215491 1.072439 4.264235 2.836533 7 H 2.117418 3.214567 2.162692 2.577960 4.289154 8 N 1.345518 1.412441 2.225530 2.163279 2.166532 9 N 1.358437 2.232123 1.404583 2.170464 3.323863 10 C 2.569315 2.564230 3.675983 2.931653 2.766750 11 H 2.906385 3.229284 4.233603 3.049884 3.442514 12 H 3.329040 2.487556 3.808123 3.894802 2.233168 13 H 2.887382 3.257044 4.253975 3.007315 3.530274 14 Cl 4.967752 3.211424 4.499833 5.753285 2.234149 6 7 8 9 10 6 H 0.000000 7 H 2.577955 0.000000 8 N 3.280697 3.163573 0.000000 9 N 2.179591 1.019304 2.181185 0.000000 10 C 4.691889 4.604074 1.513713 3.661003 0.000000 11 H 5.245814 4.932251 2.136093 4.064957 1.087267 12 H 4.701512 5.178009 2.034134 4.173598 1.095151 13 H 5.283726 4.941077 2.124948 4.071000 1.088726 14 Cl 5.033158 6.392204 3.642126 5.389781 3.204098 11 12 13 14 11 H 0.000000 12 H 1.815407 0.000000 13 H 1.812997 1.807671 0.000000 14 Cl 3.670359 2.143459 3.908266 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 -1.984616 0.792855 0.071859 2 6 0 -0.346372 -0.745989 -0.120193 3 6 0 -1.540328 -1.410978 -0.057212 4 1 0 -2.509052 1.726050 0.151081 5 1 0 0.713099 -1.048003 -0.124648 6 1 0 -1.743724 -2.463946 -0.053632 7 1 0 -3.545871 -0.634148 0.169875 8 7 0 -0.654545 0.630671 -0.050725 9 7 0 -2.548926 -0.442812 0.077832 10 6 0 0.414947 1.701858 -0.059242 11 1 0 0.406576 2.226298 0.893146 12 1 0 1.319063 1.100064 -0.199863 13 1 0 0.233604 2.361038 -0.906544 14 17 0 2.840518 -0.388755 0.051151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521157 1.0425357 0.8547749 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 336.9788452107 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= 5.65D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000724 0.000212 -0.003506 Ang= -0.41 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) = -722.662739276 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195405 -0.005965489 0.001116518 2 6 0.001128908 0.005279881 -0.002642602 3 6 -0.003177220 0.001422881 -0.003949917 4 1 -0.000313900 0.000487961 -0.000089168 5 1 -0.000283793 0.001609005 0.002374539 6 1 0.001085323 -0.000087223 0.000624005 7 1 -0.004457188 -0.000945721 0.001016643 8 7 0.003431269 -0.000048472 -0.003570615 9 7 -0.000249945 0.001771827 0.002043590 10 6 0.017978039 -0.001261345 0.007650531 11 1 -0.001178134 -0.000195733 -0.001200223 12 1 -0.015554201 -0.000134636 -0.004685871 13 1 -0.000440044 0.002575335 -0.000099847 14 17 0.002226292 -0.004508271 0.001412418 ------------------------------------------------------------------- Cartesian Forces: Max 0.017978039 RMS 0.004495691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009945653 RMS 0.002336419 Search for a local minimum. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.64D-03 DEPred=-1.46D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.8792D+00 1.5554D+00 Trust test= 1.12D+00 RLast= 5.18D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00787 0.01237 0.01483 0.01500 Eigenvalues --- 0.01707 0.01899 0.02329 0.04457 0.06376 Eigenvalues --- 0.06741 0.08119 0.09390 0.10216 0.13743 Eigenvalues --- 0.15989 0.16011 0.16085 0.16206 0.21129 Eigenvalues --- 0.22358 0.24008 0.29137 0.35438 0.37202 Eigenvalues --- 0.37320 0.38005 0.38012 0.38065 0.38360 Eigenvalues --- 0.38473 0.39574 0.43314 0.43556 0.53609 Eigenvalues --- 0.74786 RFO step: Lambda=-2.32102019D-03 EMin= 1.88623256D-03 Quartic linear search produced a step of 0.27293. Iteration 1 RMS(Cart)= 0.04043148 RMS(Int)= 0.02440164 Iteration 2 RMS(Cart)= 0.01910140 RMS(Int)= 0.00054274 Iteration 3 RMS(Cart)= 0.00120956 RMS(Int)= 0.00016867 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00016866 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00048 -0.00019 -0.00002 -0.00021 2.02820 R2 2.54266 -0.00509 0.00190 -0.00013 0.00175 2.54441 R3 2.56707 -0.00456 0.00097 -0.00246 -0.00146 2.56561 R4 2.58534 -0.00310 0.00084 0.00058 0.00141 2.58676 R5 2.08188 -0.00078 -0.00017 -0.00535 -0.00552 2.07636 R6 2.66913 -0.00669 -0.00014 -0.01382 -0.01400 2.65513 R7 2.02662 0.00078 -0.00028 0.00058 0.00030 2.02691 R8 2.65428 -0.00263 0.00071 -0.00268 -0.00193 2.65235 R9 1.92621 -0.00462 0.00159 -0.00331 -0.00172 1.92448 R10 2.86050 -0.00415 0.00160 -0.00844 -0.00684 2.85366 R11 2.05464 0.00124 -0.00156 -0.00203 -0.00359 2.05105 R12 2.06954 0.00995 -0.00343 0.01576 0.01234 2.08187 R13 2.05739 0.00176 -0.00003 0.00351 0.00348 2.06088 R14 4.05055 0.00349 0.02492 0.05877 0.08369 4.13424 A1 2.20742 -0.00027 0.00071 -0.00117 -0.00076 2.20666 A2 2.19880 0.00042 0.00038 0.00189 0.00195 2.20076 A3 1.87696 -0.00015 -0.00104 -0.00071 -0.00194 1.87502 A4 2.35492 0.00115 0.00016 0.00395 0.00394 2.35886 A5 1.85571 0.00021 -0.00015 0.00164 0.00140 1.85711 A6 2.06828 -0.00130 -0.00098 -0.00413 -0.00526 2.06302 A7 2.26909 0.00131 -0.00201 0.00098 -0.00149 2.26760 A8 1.87136 -0.00107 0.00012 -0.00111 -0.00129 1.87006 A9 2.14155 -0.00017 0.00160 0.00283 0.00397 2.14552 A10 1.91521 0.00114 0.00077 0.00158 0.00220 1.91741 A11 2.23146 0.00132 -0.00510 -0.00936 -0.01462 2.21684 A12 2.13565 -0.00245 0.00412 0.00789 0.01180 2.14745 A13 1.90527 -0.00010 0.00043 -0.00108 -0.00064 1.90463 A14 2.18639 -0.00010 -0.00026 0.00019 -0.00025 2.18614 A15 2.19151 0.00020 -0.00007 0.00096 0.00071 2.19223 A16 1.90812 -0.00162 -0.00025 -0.01490 -0.01524 1.89288 A17 1.76721 0.00373 0.00354 0.04188 0.04533 1.81254 A18 1.89141 0.00095 -0.00173 0.01007 0.00844 1.89986 A19 1.96480 -0.00226 0.00620 -0.00874 -0.00260 1.96219 A20 1.96967 -0.00048 0.00134 -0.00756 -0.00634 1.96333 A21 1.95011 0.00017 -0.00897 -0.01507 -0.02439 1.92572 A22 2.83260 -0.00467 -0.02721 -0.09994 -0.12715 2.70544 D1 3.13671 0.00035 -0.00145 0.02147 0.02001 -3.12646 D2 0.03945 0.00001 0.01507 0.01845 0.03326 0.07271 D3 -0.00464 -0.00023 -0.00709 -0.01271 -0.01984 -0.02447 D4 -3.10190 -0.00057 0.00943 -0.01573 -0.00659 -3.10848 D5 3.13263 0.00036 -0.00837 -0.01421 -0.02274 3.10990 D6 -0.01316 0.00003 -0.00178 0.00275 0.00087 -0.01229 D7 -0.00920 0.00093 -0.00276 0.01975 0.01694 0.00774 D8 3.12819 0.00060 0.00383 0.03671 0.04054 -3.11445 D9 -0.07459 0.00020 -0.02298 -0.03056 -0.05358 -0.12816 D10 3.01474 0.00181 -0.03248 0.02885 -0.00375 3.01100 D11 -3.11107 -0.00048 -0.00598 -0.04823 -0.05416 3.11795 D12 -0.02174 0.00113 -0.01547 0.01118 -0.00433 -0.02608 D13 0.01684 -0.00057 0.01433 0.00070 0.01508 0.03191 D14 3.11699 -0.00014 -0.00102 0.00301 0.00168 3.11866 D15 -3.04013 -0.00128 0.02799 -0.01403 0.01404 -3.02609 D16 0.06002 -0.00085 0.01264 -0.01172 0.00063 0.06065 D17 0.01977 -0.00131 0.01174 -0.01945 -0.00768 0.01209 D18 -3.11760 -0.00098 0.00514 -0.03647 -0.03139 3.13420 D19 3.11380 0.00021 0.00306 0.03456 0.03766 -3.13173 D20 -0.02358 0.00054 -0.00355 0.01754 0.01396 -0.00962 D21 1.08385 0.00067 -0.02735 -0.00266 -0.02998 1.05387 D22 -3.12266 -0.00068 -0.01864 0.00250 -0.01631 -3.13897 D23 -1.06949 0.00167 -0.02774 0.00959 -0.01797 -1.08746 D24 -2.00834 0.00020 -0.00897 -0.00581 -0.01477 -2.02311 D25 0.06834 -0.00116 -0.00026 -0.00065 -0.00110 0.06723 D26 2.12151 0.00119 -0.00936 0.00645 -0.00277 2.11875 D27 -0.93718 0.00283 0.06253 0.19622 0.25844 -0.67874 D28 1.09834 0.00207 0.06673 0.19874 0.26547 1.36381 D29 -2.94720 -0.00033 0.06628 0.16840 0.23499 -2.71221 Item Value Threshold Converged? Maximum Force 0.009946 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.249646 0.001800 NO RMS Displacement 0.042663 0.001200 NO Predicted change in Energy=-1.582561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889507 1.171360 -0.160927 2 6 0 -1.681923 -0.902570 0.217585 3 6 0 -0.315064 -0.974007 0.198871 4 1 0 -0.832880 2.230893 -0.322501 5 1 0 -2.499664 -1.634805 0.266674 6 1 0 0.332024 -1.818534 0.334926 7 1 0 1.144195 0.589743 -0.112152 8 7 0 -2.011470 0.448323 0.016080 9 7 0 0.163716 0.322227 -0.047175 10 6 0 -3.435165 0.946124 -0.059206 11 1 0 -3.608335 1.342541 -1.054642 12 1 0 -4.039682 0.048427 0.146699 13 1 0 -3.588867 1.693470 0.720019 14 17 0 -4.539108 -2.077793 0.020202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.252194 0.000000 3 C 2.249898 1.368852 0.000000 4 H 1.073277 3.291072 3.288061 0.000000 5 H 3.263435 1.098763 2.283359 4.250755 0.000000 6 H 3.267641 2.215569 1.072595 4.264631 2.838464 7 H 2.115798 3.212890 2.161362 2.578070 4.286004 8 N 1.346445 1.405033 2.221312 2.163623 2.154195 9 N 1.357662 2.230831 1.403564 2.170718 3.319950 10 C 2.557626 2.562838 3.672674 2.914077 2.764517 11 H 2.867064 3.220271 4.217028 3.004722 3.440874 12 H 3.358454 2.543314 3.862754 3.907286 2.284582 13 H 2.887076 3.260107 4.254975 2.995186 3.531189 14 Cl 4.889722 3.095741 4.369532 5.693711 2.101503 6 7 8 9 10 6 H 0.000000 7 H 2.580562 0.000000 8 N 3.276014 3.161433 0.000000 9 N 2.181098 1.018393 2.179756 0.000000 10 C 4.689392 4.593511 1.510094 3.652580 0.000000 11 H 5.239249 4.903217 2.120389 4.035394 1.085369 12 H 4.757393 5.218486 2.071382 4.216765 1.101680 13 H 5.277865 4.930780 2.129343 4.068264 1.090569 14 Cl 4.888169 6.279585 3.573546 5.280264 3.220104 11 12 13 14 11 H 0.000000 12 H 1.817694 0.000000 13 H 1.809130 1.799471 0.000000 14 Cl 3.704093 2.187747 3.951597 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 -1.973138 0.764970 0.096652 2 6 0 -0.296092 -0.720127 -0.136550 3 6 0 -1.469356 -1.421742 -0.066233 4 1 0 -2.522232 1.684032 0.172447 5 1 0 0.770163 -0.984926 -0.152697 6 1 0 -1.642709 -2.479302 -0.110688 7 1 0 -3.494850 -0.703517 0.164006 8 7 0 -0.641484 0.639516 -0.057859 9 7 0 -2.503060 -0.484974 0.088402 10 6 0 0.380849 1.750836 -0.071477 11 1 0 0.338538 2.268290 0.881664 12 1 0 1.338003 1.226842 -0.223084 13 1 0 0.172560 2.411001 -0.914174 14 17 0 2.776397 -0.396932 0.060846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4249586 1.0879211 0.8808398 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.0414772750 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.59D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002133 0.000421 -0.004594 Ang= -0.58 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) = -722.664182676 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168586 -0.004122337 0.004688805 2 6 0.006161812 0.004795010 -0.000587609 3 6 -0.003380035 0.001388364 -0.001424379 4 1 -0.000159611 0.000412418 -0.000877571 5 1 -0.001175072 -0.001794351 0.002708586 6 1 0.001139252 -0.000048066 -0.001086107 7 1 -0.003755998 -0.000780214 -0.000084058 8 7 0.000835397 0.001472768 -0.005354803 9 7 -0.000202260 0.001949485 0.001597034 10 6 0.010935407 -0.002138029 0.009051836 11 1 -0.002839339 0.000566754 -0.002320745 12 1 -0.005768054 0.000445080 -0.006406104 13 1 0.001523818 0.002732963 -0.000841682 14 17 -0.003483903 -0.004879845 0.000936796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010935407 RMS 0.003536965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015454363 RMS 0.003370369 Search for a local minimum. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.44D-03 DEPred=-1.58D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.8792D+00 1.4530D+00 Trust test= 9.12D-01 RLast= 4.84D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00633 0.01268 0.01498 0.01501 Eigenvalues --- 0.01665 0.01884 0.02891 0.04327 0.05960 Eigenvalues --- 0.07318 0.07600 0.08866 0.11066 0.14069 Eigenvalues --- 0.15925 0.16011 0.16015 0.16138 0.19962 Eigenvalues --- 0.22318 0.24329 0.25770 0.35926 0.37201 Eigenvalues --- 0.37385 0.38001 0.38012 0.38029 0.38352 Eigenvalues --- 0.38416 0.39022 0.43108 0.43385 0.56431 Eigenvalues --- 0.83735 RFO step: Lambda=-3.49993290D-03 EMin= 2.81988900D-03 Quartic linear search produced a step of -0.03888. Iteration 1 RMS(Cart)= 0.05717043 RMS(Int)= 0.00171763 Iteration 2 RMS(Cart)= 0.00255272 RMS(Int)= 0.00044934 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00044927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00053 0.00001 0.00192 0.00193 2.03013 R2 2.54441 -0.00347 -0.00007 -0.01327 -0.01339 2.53102 R3 2.56561 -0.00477 0.00006 -0.01337 -0.01347 2.55214 R4 2.58676 -0.00274 -0.00005 -0.00679 -0.00671 2.58005 R5 2.07636 0.00219 0.00021 -0.00770 -0.00749 2.06887 R6 2.65513 -0.00135 0.00054 -0.02857 -0.02789 2.62723 R7 2.02691 0.00059 -0.00001 0.00276 0.00275 2.02966 R8 2.65235 -0.00253 0.00007 -0.00621 -0.00619 2.64616 R9 1.92448 -0.00382 0.00007 -0.01485 -0.01478 1.90971 R10 2.85366 -0.00145 0.00027 -0.02226 -0.02199 2.83167 R11 2.05105 0.00279 0.00014 0.00675 0.00689 2.05794 R12 2.08187 0.00767 -0.00048 0.05488 0.05441 2.13628 R13 2.06088 0.00106 -0.00014 0.00873 0.00860 2.06948 R14 4.13424 0.00548 -0.00325 0.10824 0.10499 4.23923 A1 2.20666 -0.00074 0.00003 -0.00241 -0.00234 2.20432 A2 2.20076 -0.00042 -0.00008 0.00518 0.00515 2.20590 A3 1.87502 0.00119 0.00008 -0.00208 -0.00224 1.87278 A4 2.35886 -0.00073 -0.00015 0.01099 0.01014 2.36900 A5 1.85711 -0.00011 -0.00005 0.00335 0.00298 1.86009 A6 2.06302 0.00083 0.00020 -0.00892 -0.00945 2.05357 A7 2.26760 0.00115 0.00006 0.01113 0.01097 2.27857 A8 1.87006 -0.00025 0.00005 -0.00672 -0.00670 1.86336 A9 2.14552 -0.00090 -0.00015 -0.00434 -0.00470 2.14082 A10 1.91741 -0.00089 -0.00009 0.00519 0.00482 1.92223 A11 2.21684 -0.00570 0.00057 -0.00895 -0.00881 2.20803 A12 2.14745 0.00664 -0.00046 0.00633 0.00545 2.15291 A13 1.90463 0.00011 0.00002 0.00070 0.00005 1.90468 A14 2.18614 -0.00032 0.00001 -0.00208 -0.00250 2.18364 A15 2.19223 0.00022 -0.00003 0.00030 -0.00016 2.19207 A16 1.89288 -0.00142 0.00059 -0.01940 -0.01827 1.87461 A17 1.81254 0.01545 -0.00176 0.08808 0.08561 1.89815 A18 1.89986 -0.00504 -0.00033 0.01336 0.01197 1.91182 A19 1.96219 -0.00668 0.00010 -0.03820 -0.03817 1.92402 A20 1.96333 -0.00001 0.00025 -0.02784 -0.02808 1.93525 A21 1.92572 -0.00119 0.00095 -0.00555 -0.00663 1.91909 A22 2.70544 0.01069 0.00494 -0.00855 -0.00361 2.70184 D1 -3.12646 0.00029 -0.00078 0.02490 0.02416 -3.10230 D2 0.07271 -0.00092 -0.00129 -0.02521 -0.02626 0.04645 D3 -0.02447 0.00103 0.00077 0.04343 0.04437 0.01989 D4 -3.10848 -0.00018 0.00026 -0.00667 -0.00606 -3.11454 D5 3.10990 0.00062 0.00088 -0.03534 -0.03427 3.07563 D6 -0.01229 0.00010 -0.00003 0.02294 0.02299 0.01069 D7 0.00774 -0.00012 -0.00066 -0.05358 -0.05427 -0.04654 D8 -3.11445 -0.00064 -0.00158 0.00471 0.00298 -3.11147 D9 -0.12816 0.00074 0.00208 0.01455 0.01682 -0.11134 D10 3.01100 0.00133 0.00015 0.05032 0.05101 3.06201 D11 3.11795 0.00083 0.00211 -0.05198 -0.05018 3.06777 D12 -0.02608 0.00142 0.00017 -0.01620 -0.01599 -0.04206 D13 0.03191 -0.00156 -0.00059 -0.01644 -0.01712 0.01479 D14 3.11866 -0.00088 -0.00007 0.03068 0.03083 -3.13369 D15 -3.02609 -0.00139 -0.00055 -0.07090 -0.07114 -3.09724 D16 0.06065 -0.00071 -0.00002 -0.02377 -0.02319 0.03747 D17 0.01209 -0.00083 0.00030 0.04339 0.04368 0.05577 D18 3.13420 -0.00032 0.00122 -0.01519 -0.01395 3.12024 D19 -3.13173 -0.00029 -0.00146 0.07610 0.07456 -3.05716 D20 -0.00962 0.00022 -0.00054 0.01753 0.01693 0.00731 D21 1.05387 -0.00065 0.00117 0.05707 0.05813 1.11201 D22 -3.13897 -0.00093 0.00063 0.04996 0.04991 -3.08907 D23 -1.08746 0.00334 0.00070 0.09492 0.09623 -0.99123 D24 -2.02311 -0.00171 0.00057 0.00097 0.00156 -2.02154 D25 0.06723 -0.00199 0.00004 -0.00613 -0.00666 0.06057 D26 2.11875 0.00229 0.00011 0.03882 0.03966 2.15840 D27 -0.67874 -0.00090 -0.01005 0.14623 0.13687 -0.54187 D28 1.36381 0.00326 -0.01032 0.15648 0.14528 1.50909 D29 -2.71221 -0.00280 -0.00914 0.08596 0.07701 -2.63520 Item Value Threshold Converged? Maximum Force 0.015454 0.000450 NO RMS Force 0.003370 0.000300 NO Maximum Displacement 0.340799 0.001800 NO RMS Displacement 0.058160 0.001200 NO Predicted change in Energy=-1.944397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884506 1.172623 -0.138066 2 6 0 -1.653345 -0.905849 0.174322 3 6 0 -0.289342 -0.965327 0.176909 4 1 0 -0.844649 2.239525 -0.257420 5 1 0 -2.469852 -1.631214 0.250146 6 1 0 0.373208 -1.792661 0.350490 7 1 0 1.141618 0.616857 -0.103231 8 7 0 -1.991740 0.429835 -0.010867 9 7 0 0.172041 0.334710 -0.063586 10 6 0 -3.406198 0.921666 -0.063656 11 1 0 -3.575443 1.320274 -1.062866 12 1 0 -4.101037 0.051971 0.133298 13 1 0 -3.553033 1.696814 0.695864 14 17 0 -4.719451 -2.103825 0.083116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238022 0.000000 3 C 2.241486 1.365303 0.000000 4 H 1.074298 3.276243 3.281476 0.000000 5 H 3.244308 1.094800 2.281096 4.228656 0.000000 6 H 3.257827 2.219097 1.074050 4.255732 2.849408 7 H 2.101254 3.194916 2.151611 2.569452 4.268655 8 N 1.339358 1.390272 2.209049 2.156753 2.131817 9 N 1.350532 2.219825 1.400288 2.167845 3.308004 10 C 2.535241 2.543410 3.651494 2.887184 2.737227 11 H 2.849246 3.190724 4.190403 2.991823 3.414325 12 H 3.416953 2.628744 3.945354 3.942349 2.346812 13 H 2.844512 3.264149 4.243582 2.922093 3.528132 14 Cl 5.048845 3.293094 4.575024 5.830501 2.304767 6 7 8 9 10 6 H 0.000000 7 H 2.569454 0.000000 8 N 3.265432 3.140293 0.000000 9 N 2.176611 1.010573 2.166513 0.000000 10 C 4.671509 4.558191 1.498457 3.626060 0.000000 11 H 5.223006 4.864808 2.099452 4.001692 1.089015 12 H 4.844451 5.278302 2.147719 4.286945 1.130470 13 H 5.264132 4.883094 2.131276 4.038350 1.095119 14 Cl 5.109157 6.464438 3.724066 5.467602 3.301480 11 12 13 14 11 H 0.000000 12 H 1.820893 0.000000 13 H 1.798726 1.822717 0.000000 14 Cl 3.787675 2.243303 4.022542 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 -2.008304 0.771818 0.055134 2 6 0 -0.362558 -0.738261 -0.086019 3 6 0 -1.545631 -1.418825 -0.051062 4 1 0 -2.537360 1.706523 0.078407 5 1 0 0.697601 -1.009927 -0.115151 6 1 0 -1.749108 -2.470203 -0.133436 7 1 0 -3.549828 -0.654703 0.118480 8 7 0 -0.681043 0.613897 -0.030426 9 7 0 -2.558634 -0.461215 0.081672 10 6 0 0.346707 1.704065 -0.055695 11 1 0 0.292593 2.225020 0.899099 12 1 0 1.367860 1.237906 -0.189505 13 1 0 0.135949 2.386967 -0.885461 14 17 0 2.908162 -0.376655 0.040864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5696802 1.0101279 0.8328500 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 335.7806669981 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= 5.40D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000942 -0.000641 -0.000757 Ang= 0.16 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) = -722.663334582 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294963 0.003392200 -0.003290467 2 6 -0.002259701 -0.004996674 0.002195883 3 6 0.001403984 -0.003591368 -0.002900260 4 1 -0.000024348 -0.000497210 -0.001695558 5 1 -0.002083498 -0.003416270 0.001212676 6 1 -0.000157146 -0.000038820 -0.003102012 7 1 0.002888226 0.000560591 -0.000408728 8 7 -0.008995420 0.003338764 0.001660715 9 7 0.000110706 -0.000028609 0.008933729 10 6 -0.008133853 -0.001823655 0.004286541 11 1 -0.002931909 0.000553920 -0.001163701 12 1 0.011567910 0.005442411 -0.005863447 13 1 0.002859331 -0.000521682 -0.001266282 14 17 0.005460755 0.001626402 0.001400911 ------------------------------------------------------------------- Cartesian Forces: Max 0.011567910 RMS 0.003887506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028284950 RMS 0.005537299 Search for a local minimum. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 DE= 8.48D-04 DEPred=-1.94D-03 R=-4.36D-01 Trust test=-4.36D-01 RLast= 3.43D-01 DXMaxT set to 8.56D-01 ITU= -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00670 0.01268 0.01498 0.01520 Eigenvalues --- 0.01782 0.01826 0.03574 0.04661 0.05490 Eigenvalues --- 0.06817 0.07519 0.09140 0.11390 0.14465 Eigenvalues --- 0.15934 0.15966 0.16024 0.16423 0.21567 Eigenvalues --- 0.22473 0.24383 0.32898 0.35917 0.37213 Eigenvalues --- 0.37377 0.38011 0.38011 0.38287 0.38358 Eigenvalues --- 0.38533 0.39043 0.43350 0.44134 0.60815 Eigenvalues --- 1.02118 RFO step: Lambda=-1.04640289D-03 EMin= 2.84923098D-03 Quartic linear search produced a step of -0.61266. Iteration 1 RMS(Cart)= 0.03750524 RMS(Int)= 0.00075931 Iteration 2 RMS(Cart)= 0.00092900 RMS(Int)= 0.00030687 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00030687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00031 -0.00118 0.00085 -0.00033 2.02980 R2 2.53102 0.00214 0.00820 -0.00455 0.00368 2.53470 R3 2.55214 0.00402 0.00825 -0.00524 0.00317 2.55530 R4 2.58005 0.00185 0.00411 -0.00234 0.00165 2.58170 R5 2.06887 0.00390 0.00459 0.00615 0.01073 2.07961 R6 2.62723 0.00769 0.01709 0.00317 0.02013 2.64736 R7 2.02966 -0.00057 -0.00168 0.00067 -0.00101 2.02865 R8 2.64616 0.00287 0.00379 -0.00114 0.00272 2.64888 R9 1.90971 0.00294 0.00905 -0.00475 0.00430 1.91401 R10 2.83167 -0.00650 0.01347 -0.00977 0.00370 2.83537 R11 2.05794 0.00173 -0.00422 0.00714 0.00292 2.06086 R12 2.13628 -0.01668 -0.03333 -0.00530 -0.03863 2.09765 R13 2.06948 -0.00163 -0.00527 0.00024 -0.00502 2.06445 R14 4.23923 -0.00310 -0.06432 0.03847 -0.02585 4.21338 A1 2.20432 0.00073 0.00144 -0.00065 0.00087 2.20519 A2 2.20590 0.00067 -0.00315 0.00096 -0.00211 2.20379 A3 1.87278 -0.00141 0.00137 0.00003 0.00133 1.87411 A4 2.36900 -0.00069 -0.00621 -0.00052 -0.00625 2.36275 A5 1.86009 -0.00120 -0.00182 -0.00038 -0.00246 1.85763 A6 2.05357 0.00185 0.00579 0.00126 0.00756 2.06113 A7 2.27857 -0.00002 -0.00672 0.00733 0.00081 2.27939 A8 1.86336 0.00047 0.00411 -0.00107 0.00275 1.86611 A9 2.14082 -0.00047 0.00288 -0.00626 -0.00318 2.13764 A10 1.92223 0.00082 -0.00295 0.00029 -0.00286 1.91936 A11 2.20803 0.00706 0.00539 0.00024 0.00598 2.21401 A12 2.15291 -0.00788 -0.00334 -0.00047 -0.00347 2.14943 A13 1.90468 0.00155 -0.00003 0.00369 0.00266 1.90734 A14 2.18364 -0.00042 0.00153 -0.00020 0.00045 2.18409 A15 2.19207 -0.00090 0.00010 0.00040 -0.00038 2.19169 A16 1.87461 0.00873 0.01119 0.01103 0.02186 1.89647 A17 1.89815 -0.02828 -0.05245 0.00078 -0.05135 1.84681 A18 1.91182 0.00496 -0.00733 -0.00297 -0.00965 1.90217 A19 1.92402 0.00603 0.02338 -0.02193 0.00156 1.92558 A20 1.93525 -0.00195 0.01720 -0.00837 0.00900 1.94425 A21 1.91909 0.00982 0.00406 0.02131 0.02616 1.94525 A22 2.70184 -0.01552 0.00221 0.01674 0.01895 2.72078 D1 -3.10230 -0.00073 -0.01480 -0.02829 -0.04310 3.13779 D2 0.04645 -0.00031 0.01609 -0.03728 -0.02126 0.02519 D3 0.01989 -0.00132 -0.02718 -0.01011 -0.03729 -0.01740 D4 -3.11454 -0.00089 0.00371 -0.01910 -0.01545 -3.13000 D5 3.07563 0.00244 0.02099 0.05137 0.07233 -3.13522 D6 0.01069 -0.00065 -0.01408 -0.00195 -0.01607 -0.00538 D7 -0.04654 0.00303 0.03325 0.03320 0.06649 0.01995 D8 -3.11147 -0.00007 -0.00182 -0.02012 -0.02192 -3.13339 D9 -0.11134 0.00036 -0.01031 0.04905 0.03871 -0.07263 D10 3.06201 0.00113 -0.03125 0.04902 0.01754 3.07955 D11 3.06777 0.00199 0.03074 0.03655 0.06740 3.13517 D12 -0.04206 0.00276 0.00980 0.03652 0.04623 0.00416 D13 0.01479 -0.00097 0.01049 -0.01723 -0.00668 0.00811 D14 -3.13369 -0.00131 -0.01889 -0.00857 -0.02751 3.12199 D15 -3.09724 0.00036 0.04359 -0.02704 0.01645 -3.08078 D16 0.03747 0.00003 0.01420 -0.01838 -0.00437 0.03310 D17 0.05577 -0.00357 -0.02676 -0.04391 -0.07075 -0.01498 D18 3.12024 -0.00043 0.00855 0.00970 0.01818 3.13842 D19 -3.05716 -0.00288 -0.04568 -0.04423 -0.08988 3.13614 D20 0.00731 0.00026 -0.01037 0.00938 -0.00095 0.00636 D21 1.11201 0.00347 -0.03562 0.02706 -0.00844 1.10356 D22 -3.08907 0.00002 -0.03057 0.00761 -0.02282 -3.11189 D23 -0.99123 -0.00223 -0.05895 0.03228 -0.02687 -1.01810 D24 -2.02154 0.00390 -0.00096 0.01695 0.01606 -2.00548 D25 0.06057 0.00046 0.00408 -0.00250 0.00169 0.06225 D26 2.15840 -0.00180 -0.02430 0.02217 -0.00236 2.15604 D27 -0.54187 0.00114 -0.08386 0.05809 -0.02651 -0.56838 D28 1.50909 -0.00159 -0.08901 0.05931 -0.02918 1.47991 D29 -2.63520 0.00655 -0.04718 0.04844 0.00148 -2.63371 Item Value Threshold Converged? Maximum Force 0.028285 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.194868 0.001800 NO RMS Displacement 0.037554 0.001200 NO Predicted change in Energy=-1.138260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887269 1.173779 -0.138440 2 6 0 -1.671733 -0.904461 0.194480 3 6 0 -0.307413 -0.973279 0.176303 4 1 0 -0.837065 2.234250 -0.301591 5 1 0 -2.491896 -1.634579 0.267410 6 1 0 0.351321 -1.813035 0.291694 7 1 0 1.138254 0.604283 -0.076571 8 7 0 -2.003200 0.443114 0.002746 9 7 0 0.164325 0.331971 -0.020223 10 6 0 -3.417839 0.938434 -0.065789 11 1 0 -3.603199 1.327383 -1.067630 12 1 0 -4.058193 0.052821 0.128622 13 1 0 -3.561490 1.709969 0.694190 14 17 0 -4.616331 -2.105251 0.079251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246175 0.000000 3 C 2.246142 1.366176 0.000000 4 H 1.074122 3.285463 3.285903 0.000000 5 H 3.259818 1.100480 2.284203 4.246182 0.000000 6 H 3.261928 2.219844 1.073515 4.259667 2.848916 7 H 2.104969 3.200907 2.154669 2.570858 4.278879 8 N 1.341308 1.400925 2.216300 2.158856 2.150739 9 N 1.352207 2.223955 1.401727 2.168090 3.317463 10 C 2.542528 2.552037 3.658963 2.897436 2.754776 11 H 2.874589 3.210079 4.207448 3.010103 3.433736 12 H 3.373815 2.572142 3.888895 3.913998 2.306483 13 H 2.851706 3.264373 4.249358 2.947700 3.537255 14 Cl 4.970446 3.182111 4.456182 5.767076 2.184070 6 7 8 9 10 6 H 0.000000 7 H 2.568716 0.000000 8 N 3.273755 3.146585 0.000000 9 N 2.175617 1.012850 2.170494 0.000000 10 C 4.680272 4.568343 1.500414 3.633425 0.000000 11 H 5.229552 4.897595 2.118403 4.035113 1.090561 12 H 4.790807 5.229653 2.095512 4.234352 1.110027 13 H 5.280497 4.889192 2.123978 4.036206 1.092460 14 Cl 4.980772 6.362476 3.650818 5.366994 3.274361 11 12 13 14 11 H 0.000000 12 H 1.806252 0.000000 13 H 1.803363 1.820088 0.000000 14 Cl 3.758291 2.229626 4.005839 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 -1.995966 0.760234 0.068229 2 6 0 -0.319714 -0.725512 -0.099209 3 6 0 -1.491082 -1.425878 -0.037400 4 1 0 -2.542388 1.682398 0.137330 5 1 0 0.748747 -0.987332 -0.129190 6 1 0 -1.674757 -2.483340 -0.059142 7 1 0 -3.513441 -0.697894 0.113268 8 7 0 -0.665139 0.630770 -0.037803 9 7 0 -2.525159 -0.484047 0.054673 10 6 0 0.348288 1.737110 -0.052760 11 1 0 0.310817 2.257590 0.904851 12 1 0 1.333511 1.243098 -0.184851 13 1 0 0.125348 2.412139 -0.882279 14 17 0 2.840888 -0.384085 0.041691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4794274 1.0513225 0.8573770 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 337.5190442550 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= 5.45D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000141 -0.000391 -0.002313 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000637 0.000184 -0.001515 Ang= -0.19 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) = -722.665486740 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275983 0.001017652 0.002692074 2 6 -0.000146393 -0.000554203 -0.001138004 3 6 -0.000305043 0.000075136 0.001826737 4 1 -0.000028322 -0.000092242 0.000123467 5 1 -0.000666814 -0.001190090 0.000491405 6 1 -0.000131255 0.000089555 -0.000243588 7 1 0.000908572 0.000193564 -0.000219964 8 7 -0.003357669 -0.000164141 -0.001965524 9 7 0.000546092 -0.000361136 -0.001783623 10 6 0.001585640 -0.000362301 0.003078276 11 1 -0.000818418 0.000145067 -0.000239654 12 1 0.000039366 0.002029041 -0.003284490 13 1 0.000713920 0.000113393 -0.000555920 14 17 0.001384339 -0.000939295 0.001218809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357669 RMS 0.001274355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005391171 RMS 0.001101714 Search for a local minimum. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 DE= -1.30D-03 DEPred=-1.14D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.4396D+00 8.0737D-01 Trust test= 1.15D+00 RLast= 2.69D-01 DXMaxT set to 8.56D-01 ITU= 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00553 0.01269 0.01500 0.01533 Eigenvalues --- 0.01716 0.01993 0.03985 0.04876 0.05464 Eigenvalues --- 0.07066 0.07552 0.09011 0.11207 0.13892 Eigenvalues --- 0.15953 0.15999 0.16042 0.16234 0.21429 Eigenvalues --- 0.22526 0.24422 0.33258 0.35477 0.37125 Eigenvalues --- 0.37284 0.37705 0.38011 0.38013 0.38370 Eigenvalues --- 0.38475 0.39096 0.43372 0.43966 0.62867 Eigenvalues --- 1.10108 RFO step: Lambda=-1.00733782D-03 EMin= 2.61305153D-03 Quartic linear search produced a step of 0.06599. Iteration 1 RMS(Cart)= 0.04282631 RMS(Int)= 0.00950115 Iteration 2 RMS(Cart)= 0.00846185 RMS(Int)= 0.00016186 Iteration 3 RMS(Cart)= 0.00025403 RMS(Int)= 0.00011916 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 -0.00011 0.00011 0.00015 0.00025 2.03005 R2 2.53470 0.00088 -0.00064 0.00142 0.00078 2.53548 R3 2.55530 0.00078 -0.00068 -0.00287 -0.00355 2.55175 R4 2.58170 0.00025 -0.00033 -0.00044 -0.00077 2.58093 R5 2.07961 0.00132 0.00021 0.00855 0.00876 2.08837 R6 2.64736 0.00109 -0.00051 0.00549 0.00499 2.65236 R7 2.02865 -0.00018 0.00011 -0.00015 -0.00003 2.02862 R8 2.64888 0.00067 -0.00023 -0.00080 -0.00104 2.64784 R9 1.91401 0.00094 -0.00069 -0.00052 -0.00121 1.91280 R10 2.83537 -0.00242 -0.00121 -0.00629 -0.00750 2.82787 R11 2.06086 0.00041 0.00065 0.00441 0.00506 2.06592 R12 2.09765 -0.00205 0.00104 -0.00775 -0.00671 2.09094 R13 2.06445 -0.00040 0.00024 -0.00069 -0.00046 2.06400 R14 4.21338 0.00054 0.00522 0.06868 0.07391 4.28729 A1 2.20519 -0.00004 -0.00010 -0.00190 -0.00223 2.20296 A2 2.20379 0.00001 0.00020 -0.00086 -0.00090 2.20289 A3 1.87411 0.00004 -0.00006 0.00328 0.00283 1.87695 A4 2.36275 -0.00031 0.00026 -0.00533 -0.00504 2.35771 A5 1.85763 -0.00037 0.00003 -0.00185 -0.00190 1.85573 A6 2.06113 0.00069 -0.00012 0.00719 0.00708 2.06821 A7 2.27939 -0.00034 0.00078 0.00174 0.00248 2.28186 A8 1.86611 0.00063 -0.00026 0.00298 0.00255 1.86867 A9 2.13764 -0.00029 -0.00052 -0.00450 -0.00505 2.13258 A10 1.91936 0.00006 0.00013 -0.00239 -0.00246 1.91691 A11 2.21401 0.00101 -0.00019 -0.01580 -0.01607 2.19794 A12 2.14943 -0.00106 0.00013 0.01886 0.01891 2.16834 A13 1.90734 -0.00034 0.00018 -0.00116 -0.00110 1.90624 A14 2.18409 0.00021 -0.00014 0.00022 0.00012 2.18421 A15 2.19169 0.00014 -0.00004 0.00103 0.00103 2.19272 A16 1.89647 0.00147 0.00024 0.00730 0.00759 1.90406 A17 1.84681 -0.00539 0.00226 0.01779 0.02000 1.86681 A18 1.90217 0.00122 0.00015 -0.00864 -0.00858 1.89359 A19 1.92558 0.00127 -0.00242 -0.01374 -0.01622 1.90936 A20 1.94425 -0.00055 -0.00126 -0.00744 -0.00870 1.93555 A21 1.94525 0.00177 0.00129 0.00613 0.00737 1.95261 A22 2.72078 -0.00335 0.00101 -0.03052 -0.02951 2.69127 D1 3.13779 0.00012 -0.00125 -0.00040 -0.00171 3.13608 D2 0.02519 -0.00013 -0.00314 -0.02649 -0.02934 -0.00415 D3 -0.01740 0.00066 0.00047 0.03990 0.04036 0.02297 D4 -3.13000 0.00041 -0.00142 0.01380 0.01274 -3.11726 D5 -3.13522 -0.00035 0.00251 0.00033 0.00297 -3.13225 D6 -0.00538 0.00016 0.00046 0.00807 0.00861 0.00323 D7 0.01995 -0.00088 0.00081 -0.03991 -0.03909 -0.01914 D8 -3.13339 -0.00037 -0.00125 -0.03217 -0.03345 3.11634 D9 -0.07263 0.00036 0.00366 0.02465 0.02841 -0.04422 D10 3.07955 -0.00013 0.00452 0.00024 0.00488 3.08443 D11 3.13517 0.00014 0.00114 0.02400 0.02517 -3.12285 D12 0.00416 -0.00035 0.00200 -0.00041 0.00164 0.00580 D13 0.00811 -0.00019 -0.00157 -0.02450 -0.02604 -0.01794 D14 3.12199 0.00009 0.00022 -0.00023 0.00033 3.12232 D15 -3.08078 -0.00032 -0.00361 -0.02453 -0.02817 -3.10896 D16 0.03310 -0.00004 -0.00182 -0.00027 -0.00180 0.03130 D17 -0.01498 0.00077 -0.00179 0.02487 0.02300 0.00802 D18 3.13842 0.00025 0.00028 0.01709 0.01734 -3.12743 D19 3.13614 0.00033 -0.00101 0.00286 0.00189 3.13803 D20 0.00636 -0.00018 0.00105 -0.00492 -0.00377 0.00258 D21 1.10356 0.00118 0.00328 0.05439 0.05763 1.16119 D22 -3.11189 0.00050 0.00179 0.05157 0.05341 -3.05848 D23 -1.01810 0.00021 0.00458 0.06425 0.06883 -0.94927 D24 -2.00548 0.00087 0.00116 0.02552 0.02663 -1.97885 D25 0.06225 0.00020 -0.00033 0.02271 0.02241 0.08467 D26 2.15604 -0.00009 0.00246 0.03538 0.03784 2.19388 D27 -0.56838 0.00100 0.00728 0.21585 0.22330 -0.34508 D28 1.47991 0.00034 0.00766 0.22749 0.23507 1.71498 D29 -2.63371 0.00182 0.00518 0.21228 0.21738 -2.41634 Item Value Threshold Converged? Maximum Force 0.005391 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.261121 0.001800 NO RMS Displacement 0.049186 0.001200 NO Predicted change in Energy=-5.964926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895023 1.173026 -0.091464 2 6 0 -1.673931 -0.919163 0.161475 3 6 0 -0.309413 -0.977655 0.161525 4 1 0 -0.848146 2.237389 -0.229160 5 1 0 -2.489175 -1.663474 0.213047 6 1 0 0.355931 -1.815320 0.251166 7 1 0 1.130581 0.609865 -0.054440 8 7 0 -2.010896 0.432265 -0.012012 9 7 0 0.158372 0.332811 -0.003255 10 6 0 -3.413870 0.946197 -0.094987 11 1 0 -3.594102 1.333009 -1.101497 12 1 0 -4.084259 0.086411 0.093795 13 1 0 -3.539708 1.732250 0.652828 14 17 0 -4.588090 -2.122215 0.217430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246760 0.000000 3 C 2.243295 1.365771 0.000000 4 H 1.074256 3.286083 3.283196 0.000000 5 H 3.267993 1.105116 2.285687 4.255027 0.000000 6 H 3.257682 2.220693 1.073499 4.254993 2.849410 7 H 2.102758 3.201536 2.154169 2.568019 4.282786 8 N 1.341720 1.403567 2.216536 2.158151 2.161371 9 N 1.350326 2.225288 1.401177 2.165993 3.322867 10 C 2.529043 2.563734 3.661237 2.875434 2.785736 11 H 2.886311 3.217831 4.209938 3.019793 3.453665 12 H 3.374356 2.612555 3.922535 3.899158 2.370783 13 H 2.803759 3.279108 4.244970 2.877077 3.581615 14 Cl 4.959110 3.153219 4.429472 5.761317 2.148466 6 7 8 9 10 6 H 0.000000 7 H 2.564177 0.000000 8 N 3.274564 3.146779 0.000000 9 N 2.172148 1.012211 2.171564 0.000000 10 C 4.685850 4.557061 1.496445 3.625682 0.000000 11 H 5.229190 4.893046 2.122466 4.035789 1.093238 12 H 4.832870 5.243142 2.104672 4.250887 1.106477 13 H 5.284183 4.855057 2.114058 4.008075 1.092219 14 Cl 4.953651 6.343609 3.635924 5.348341 3.300234 11 12 13 14 11 H 0.000000 12 H 1.795267 0.000000 13 H 1.800002 1.821494 0.000000 14 Cl 3.829641 2.268735 4.018156 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 -1.995940 0.747993 0.000114 2 6 0 -0.301459 -0.727025 -0.031310 3 6 0 -1.470449 -1.432872 -0.007365 4 1 0 -2.551872 1.666985 0.020565 5 1 0 0.771832 -0.989560 -0.011239 6 1 0 -1.649711 -2.491235 0.004191 7 1 0 -3.501919 -0.718636 0.051299 8 7 0 -0.659473 0.629973 -0.011785 9 7 0 -2.514443 -0.498683 0.018369 10 6 0 0.321966 1.759602 -0.003874 11 1 0 0.253240 2.286380 0.951611 12 1 0 1.329121 1.312859 -0.105612 13 1 0 0.087443 2.428158 -0.835123 14 17 0 2.832622 -0.382363 0.007814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342617 1.0604043 0.8605715 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 337.7288960441 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= 5.45D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000107 0.000119 -0.002637 Ang= -0.30 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) = -722.665850308 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000317260 0.001489335 -0.003625452 2 6 -0.001691784 -0.001386486 -0.004080308 3 6 0.000536248 -0.000590623 -0.000452205 4 1 -0.000054685 -0.000099093 0.000346945 5 1 0.000147943 0.001257741 0.001860020 6 1 -0.000513877 -0.000183974 0.000300402 7 1 0.001477822 0.000436417 0.000641489 8 7 -0.001408917 -0.001036032 0.002246117 9 7 0.000438335 -0.000177504 0.001844092 10 6 -0.000992025 0.001720260 0.000060799 11 1 0.001116526 0.000031705 0.000601789 12 1 0.001776765 -0.000613196 0.000089691 13 1 -0.000749442 -0.000427904 -0.000108911 14 17 0.000234351 -0.000420645 0.000275532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080308 RMS 0.001272397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409677 RMS 0.001023358 Search for a local minimum. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -3.64D-04 DEPred=-5.96D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.4396D+00 1.2846D+00 Trust test= 6.10D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00502 0.01271 0.01501 0.01556 Eigenvalues --- 0.01735 0.02710 0.04453 0.04942 0.05601 Eigenvalues --- 0.06929 0.07447 0.09040 0.11310 0.14756 Eigenvalues --- 0.15967 0.16002 0.16058 0.16291 0.21093 Eigenvalues --- 0.22408 0.24421 0.32926 0.35130 0.37202 Eigenvalues --- 0.37304 0.37654 0.38011 0.38013 0.38366 Eigenvalues --- 0.38843 0.39157 0.43386 0.43697 0.58967 Eigenvalues --- 0.91430 RFO step: Lambda=-4.02165760D-04 EMin= 2.91552941D-03 Quartic linear search produced a step of -0.21995. Iteration 1 RMS(Cart)= 0.01864946 RMS(Int)= 0.00027062 Iteration 2 RMS(Cart)= 0.00029900 RMS(Int)= 0.00013545 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00015 -0.00006 -0.00012 -0.00017 2.02988 R2 2.53548 0.00114 -0.00017 0.00248 0.00226 2.53775 R3 2.55175 0.00183 0.00078 0.00153 0.00220 2.55395 R4 2.58093 0.00053 0.00017 -0.00011 0.00015 2.58109 R5 2.08837 -0.00087 -0.00193 0.00420 0.00228 2.09064 R6 2.65236 -0.00079 -0.00110 0.00275 0.00173 2.65409 R7 2.02862 -0.00015 0.00001 -0.00042 -0.00041 2.02821 R8 2.64784 0.00128 0.00023 0.00243 0.00263 2.65047 R9 1.91280 0.00151 0.00027 0.00285 0.00312 1.91592 R10 2.82787 -0.00125 0.00165 -0.00388 -0.00223 2.82564 R11 2.06592 -0.00073 -0.00111 0.00123 0.00012 2.06604 R12 2.09094 -0.00035 0.00148 -0.00816 -0.00668 2.08426 R13 2.06400 -0.00030 0.00010 -0.00189 -0.00179 2.06220 R14 4.28729 0.00037 -0.01626 0.03595 0.01969 4.30698 A1 2.20296 0.00025 0.00049 -0.00036 0.00004 2.20300 A2 2.20289 0.00035 0.00020 0.00022 0.00032 2.20321 A3 1.87695 -0.00057 -0.00062 0.00081 0.00001 1.87696 A4 2.35771 0.00067 0.00111 0.00335 0.00379 2.36150 A5 1.85573 0.00019 0.00042 -0.00099 -0.00085 1.85488 A6 2.06821 -0.00079 -0.00156 0.00081 -0.00142 2.06680 A7 2.28186 -0.00062 -0.00054 -0.00132 -0.00202 2.27985 A8 1.86867 0.00015 -0.00056 0.00220 0.00172 1.87039 A9 2.13258 0.00048 0.00111 -0.00065 0.00031 2.13289 A10 1.91691 0.00070 0.00054 0.00002 0.00070 1.91761 A11 2.19794 0.00179 0.00354 -0.00210 0.00140 2.19933 A12 2.16834 -0.00249 -0.00416 0.00209 -0.00211 2.16623 A13 1.90624 -0.00044 0.00024 -0.00158 -0.00137 1.90487 A14 2.18421 0.00029 -0.00003 0.00079 0.00078 2.18499 A15 2.19272 0.00016 -0.00023 0.00080 0.00059 2.19331 A16 1.90406 -0.00023 -0.00167 0.00101 -0.00067 1.90339 A17 1.86681 -0.00441 -0.00440 -0.00643 -0.01082 1.85598 A18 1.89359 0.00216 0.00189 0.00226 0.00416 1.89775 A19 1.90936 0.00204 0.00357 0.00069 0.00426 1.91362 A20 1.93555 -0.00026 0.00191 -0.00181 0.00010 1.93565 A21 1.95261 0.00053 -0.00162 0.00410 0.00249 1.95510 A22 2.69127 -0.00102 0.00649 0.00313 0.00962 2.70090 D1 3.13608 0.00001 0.00038 0.00579 0.00617 -3.14093 D2 -0.00415 0.00023 0.00645 -0.00529 0.00110 -0.00305 D3 0.02297 -0.00123 -0.00888 -0.01880 -0.02767 -0.00470 D4 -3.11726 -0.00101 -0.00280 -0.02989 -0.03274 3.13318 D5 -3.13225 -0.00008 -0.00065 -0.00463 -0.00533 -3.13758 D6 0.00323 -0.00022 -0.00189 -0.00302 -0.00493 -0.00170 D7 -0.01914 0.00115 0.00860 0.01995 0.02851 0.00937 D8 3.11634 0.00102 0.00736 0.02156 0.02891 -3.13793 D9 -0.04422 0.00064 -0.00625 0.04752 0.04134 -0.00288 D10 3.08443 0.00139 -0.00107 0.06725 0.06626 -3.13249 D11 -3.12285 -0.00088 -0.00554 -0.01779 -0.02333 3.13700 D12 0.00580 -0.00013 -0.00036 0.00194 0.00158 0.00739 D13 -0.01794 0.00084 0.00573 0.01039 0.01609 -0.00184 D14 3.12232 0.00063 -0.00007 0.02125 0.02106 -3.13981 D15 -3.10896 -0.00043 0.00620 -0.04219 -0.03585 3.13838 D16 0.03130 -0.00065 0.00040 -0.03133 -0.03089 0.00041 D17 0.00802 -0.00061 -0.00506 -0.01354 -0.01858 -0.01056 D18 -3.12743 -0.00048 -0.00381 -0.01515 -0.01899 3.13677 D19 3.13803 0.00004 -0.00042 0.00411 0.00375 -3.14141 D20 0.00258 0.00017 0.00083 0.00250 0.00334 0.00592 D21 1.16119 0.00012 -0.01268 0.02529 0.01260 1.17379 D22 -3.05848 -0.00004 -0.01175 0.02306 0.01130 -3.04718 D23 -0.94927 -0.00073 -0.01514 0.02552 0.01037 -0.93890 D24 -1.97885 0.00037 -0.00586 0.01268 0.00684 -1.97201 D25 0.08467 0.00021 -0.00493 0.01045 0.00553 0.09020 D26 2.19388 -0.00048 -0.00832 0.01291 0.00460 2.19848 D27 -0.34508 0.00082 -0.04911 0.08484 0.03570 -0.30938 D28 1.71498 -0.00084 -0.05170 0.08279 0.03109 1.74607 D29 -2.41634 0.00064 -0.04781 0.08379 0.03599 -2.38034 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.080521 0.001800 NO RMS Displacement 0.018644 0.001200 NO Predicted change in Energy=-2.405701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894287 1.173220 -0.105271 2 6 0 -1.679115 -0.921507 0.127879 3 6 0 -0.314639 -0.980479 0.144580 4 1 0 -0.845323 2.239393 -0.226541 5 1 0 -2.499225 -1.659684 0.208259 6 1 0 0.347379 -1.818705 0.249670 7 1 0 1.132847 0.611287 -0.011830 8 7 0 -2.012659 0.433564 -0.030570 9 7 0 0.158164 0.332787 0.006767 10 6 0 -3.414324 0.949899 -0.097984 11 1 0 -3.603191 1.339850 -1.101764 12 1 0 -4.072757 0.086174 0.094176 13 1 0 -3.536116 1.732263 0.652978 14 17 0 -4.568485 -2.132661 0.254103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249044 0.000000 3 C 2.244290 1.365852 0.000000 4 H 1.074164 3.288178 3.284347 0.000000 5 H 3.271005 1.106322 2.288622 4.257611 0.000000 6 H 3.258732 2.219566 1.073282 4.256463 2.851343 7 H 2.105652 3.205637 2.157174 2.570990 4.289254 8 N 1.342918 1.404484 2.216635 2.159189 2.162284 9 N 1.351492 2.227895 1.402571 2.167156 3.327500 10 C 2.529924 2.562055 3.659678 2.877340 2.782286 11 H 2.891181 3.213694 4.213298 3.030020 3.454289 12 H 3.365134 2.597322 3.906884 3.893012 2.353091 13 H 2.804770 3.281262 4.242093 2.875952 3.574664 14 Cl 4.955576 3.135488 4.408483 5.762622 2.123121 6 7 8 9 10 6 H 0.000000 7 H 2.567140 0.000000 8 N 3.274299 3.150579 0.000000 9 N 2.173413 1.013862 2.173482 0.000000 10 C 4.683636 4.560575 1.495263 3.626909 0.000000 11 H 5.235442 4.914144 2.120991 4.048556 1.093301 12 H 4.815636 5.233096 2.092903 4.239004 1.102941 13 H 5.277648 4.847450 2.115367 4.002977 1.091271 14 Cl 4.925881 6.332863 3.633014 5.336742 3.310321 11 12 13 14 11 H 0.000000 12 H 1.795124 0.000000 13 H 1.799335 1.819300 0.000000 14 Cl 3.850780 2.279156 4.020265 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 -2.000048 0.740817 0.000022 2 6 0 -0.290387 -0.720427 0.004735 3 6 0 -1.453804 -1.435976 0.005326 4 1 0 -2.563976 1.655043 -0.002453 5 1 0 0.787132 -0.971224 0.004038 6 1 0 -1.622304 -2.495946 0.002911 7 1 0 -3.495911 -0.741076 -0.012411 8 7 0 -0.661374 0.634173 0.002873 9 7 0 -2.508428 -0.511398 -0.006075 10 6 0 0.311065 1.770026 -0.000523 11 1 0 0.237998 2.305327 0.949961 12 1 0 1.313455 1.320045 -0.096499 13 1 0 0.076759 2.429490 -0.837829 14 17 0 2.826735 -0.381631 -0.002509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106158 1.0653735 0.8628714 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 337.8466618512 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000205 0.000019 -0.001616 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) = -722.666062632 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264539 0.000678164 0.000821889 2 6 -0.000827586 0.000357918 -0.000747901 3 6 0.000641527 0.000121422 0.001301540 4 1 -0.000025968 -0.000058509 0.000077189 5 1 0.000706240 0.000767941 -0.000271947 6 1 -0.000273651 -0.000265648 -0.000018430 7 1 0.000061718 -0.000033533 -0.000105463 8 7 0.000757213 -0.000681570 -0.000031169 9 7 0.000036974 -0.000448425 -0.001260909 10 6 0.000337246 0.001552201 -0.001724370 11 1 0.000685297 -0.000036598 0.000672318 12 1 -0.000647995 -0.001308371 0.000445889 13 1 -0.000583815 -0.000232093 0.000409492 14 17 -0.000602661 -0.000412899 0.000431873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724370 RMS 0.000670754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512044 RMS 0.000592203 Search for a local minimum. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.12D-04 DEPred=-2.41D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.1604D+00 4.1012D-01 Trust test= 8.83D-01 RLast= 1.37D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00446 0.01273 0.01500 0.01551 Eigenvalues --- 0.01715 0.02794 0.04761 0.04921 0.05853 Eigenvalues --- 0.07076 0.07323 0.08876 0.11333 0.14810 Eigenvalues --- 0.15897 0.15982 0.16014 0.16350 0.21433 Eigenvalues --- 0.22715 0.24466 0.33454 0.36227 0.37220 Eigenvalues --- 0.37490 0.38010 0.38012 0.38191 0.38386 Eigenvalues --- 0.38894 0.40495 0.43399 0.44766 0.59502 Eigenvalues --- 0.96443 RFO step: Lambda=-1.05050326D-04 EMin= 2.60437150D-03 Quartic linear search produced a step of -0.08690. Iteration 1 RMS(Cart)= 0.01757567 RMS(Int)= 0.00022998 Iteration 2 RMS(Cart)= 0.00049420 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 -0.00007 0.00002 -0.00017 -0.00016 2.02972 R2 2.53775 0.00014 -0.00020 0.00067 0.00047 2.53822 R3 2.55395 0.00052 -0.00019 0.00149 0.00130 2.55525 R4 2.58109 0.00011 -0.00001 0.00015 0.00014 2.58122 R5 2.09064 -0.00106 -0.00020 -0.00085 -0.00105 2.08960 R6 2.65409 -0.00098 -0.00015 -0.00022 -0.00037 2.65372 R7 2.02821 0.00004 0.00004 -0.00003 0.00000 2.02821 R8 2.65047 -0.00004 -0.00023 0.00072 0.00049 2.65097 R9 1.91592 0.00005 -0.00027 0.00078 0.00051 1.91643 R10 2.82564 0.00060 0.00019 0.00012 0.00031 2.82595 R11 2.06604 -0.00075 -0.00001 -0.00098 -0.00099 2.06505 R12 2.08426 0.00225 0.00058 0.00088 0.00146 2.08572 R13 2.06220 0.00018 0.00016 -0.00039 -0.00024 2.06197 R14 4.30698 0.00056 -0.00171 0.01917 0.01746 4.32444 A1 2.20300 0.00007 0.00000 -0.00005 -0.00005 2.20296 A2 2.20321 0.00011 -0.00003 0.00050 0.00048 2.20369 A3 1.87696 -0.00018 0.00000 -0.00043 -0.00042 1.87654 A4 2.36150 -0.00010 -0.00033 0.00060 0.00028 2.36178 A5 1.85488 0.00045 0.00007 0.00091 0.00099 1.85587 A6 2.06680 -0.00034 0.00012 -0.00154 -0.00141 2.06539 A7 2.27985 -0.00025 0.00018 -0.00128 -0.00110 2.27875 A8 1.87039 -0.00027 -0.00015 -0.00058 -0.00073 1.86965 A9 2.13289 0.00052 -0.00003 0.00190 0.00188 2.13477 A10 1.91761 0.00005 -0.00006 -0.00006 -0.00012 1.91749 A11 2.19933 0.00014 -0.00012 0.00030 0.00018 2.19951 A12 2.16623 -0.00018 0.00018 -0.00023 -0.00005 2.16619 A13 1.90487 -0.00005 0.00012 0.00021 0.00033 1.90521 A14 2.18499 0.00006 -0.00007 0.00022 0.00015 2.18514 A15 2.19331 -0.00001 -0.00005 -0.00042 -0.00047 2.19283 A16 1.90339 -0.00091 0.00006 -0.00209 -0.00203 1.90136 A17 1.85598 0.00137 0.00094 -0.00003 0.00091 1.85689 A18 1.89775 0.00024 -0.00036 0.00207 0.00171 1.89946 A19 1.91362 0.00045 -0.00037 0.00530 0.00493 1.91855 A20 1.93565 0.00017 -0.00001 0.00050 0.00050 1.93615 A21 1.95510 -0.00128 -0.00022 -0.00578 -0.00599 1.94911 A22 2.70090 0.00251 -0.00084 0.01248 0.01164 2.71254 D1 -3.14093 -0.00005 -0.00054 -0.00194 -0.00247 3.13978 D2 -0.00305 0.00004 -0.00010 -0.00016 -0.00025 -0.00330 D3 -0.00470 0.00022 0.00240 -0.00038 0.00203 -0.00267 D4 3.13318 0.00031 0.00285 0.00141 0.00425 3.13743 D5 -3.13758 -0.00023 0.00046 -0.00063 -0.00016 -3.13775 D6 -0.00170 0.00010 0.00043 0.00200 0.00243 0.00073 D7 0.00937 -0.00049 -0.00248 -0.00219 -0.00467 0.00470 D8 -3.13793 -0.00016 -0.00251 0.00044 -0.00208 -3.14001 D9 -0.00288 0.00011 -0.00359 0.02277 0.01917 0.01630 D10 -3.13249 -0.00034 -0.00576 0.01904 0.01328 -3.11921 D11 3.13700 0.00001 0.00203 -0.00030 0.00172 3.13872 D12 0.00739 -0.00043 -0.00014 -0.00403 -0.00417 0.00322 D13 -0.00184 0.00014 -0.00140 0.00282 0.00143 -0.00042 D14 -3.13981 0.00006 -0.00183 0.00108 -0.00075 -3.14056 D15 3.13838 0.00007 0.00312 -0.01562 -0.01251 3.12587 D16 0.00041 -0.00002 0.00268 -0.01737 -0.01469 -0.01428 D17 -0.01056 0.00059 0.00161 0.00396 0.00558 -0.00498 D18 3.13677 0.00025 0.00165 0.00132 0.00297 3.13974 D19 -3.14141 0.00019 -0.00033 0.00064 0.00031 -3.14110 D20 0.00592 -0.00014 -0.00029 -0.00200 -0.00230 0.00362 D21 1.17379 -0.00025 -0.00110 0.01140 0.01030 1.18410 D22 -3.04718 0.00056 -0.00098 0.01654 0.01555 -3.03163 D23 -0.93890 -0.00005 -0.00090 0.01079 0.00989 -0.92901 D24 -1.97201 -0.00015 -0.00059 0.01342 0.01283 -1.95918 D25 0.09020 0.00066 -0.00048 0.01856 0.01808 0.10828 D26 2.19848 0.00005 -0.00040 0.01281 0.01241 2.21089 D27 -0.30938 0.00033 -0.00310 0.05402 0.05092 -0.25846 D28 1.74607 0.00024 -0.00270 0.05429 0.05160 1.79766 D29 -2.38034 -0.00011 -0.00313 0.05473 0.05160 -2.32874 Item Value Threshold Converged? Maximum Force 0.002512 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.102379 0.001800 NO RMS Displacement 0.017823 0.001200 NO Predicted change in Energy=-5.526940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893370 1.175951 -0.093451 2 6 0 -1.676879 -0.922381 0.109155 3 6 0 -0.312474 -0.980706 0.136499 4 1 0 -0.845114 2.243268 -0.203714 5 1 0 -2.497092 -1.659883 0.187003 6 1 0 0.348352 -1.820624 0.235415 7 1 0 1.134569 0.613790 0.002383 8 7 0 -2.011380 0.433813 -0.035297 9 7 0 0.159712 0.334505 0.013219 10 6 0 -3.413493 0.948579 -0.108798 11 1 0 -3.596125 1.338075 -1.113339 12 1 0 -4.072907 0.085081 0.085447 13 1 0 -3.541483 1.730273 0.641650 14 17 0 -4.584045 -2.134342 0.308279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248985 0.000000 3 C 2.245325 1.365924 0.000000 4 H 1.074082 3.288017 3.285339 0.000000 5 H 3.269944 1.105767 2.288316 4.256322 0.000000 6 H 3.260289 2.219085 1.073284 4.258216 2.850392 7 H 2.106595 3.205536 2.157391 2.572317 4.288664 8 N 1.343167 1.404286 2.217354 2.159322 2.160762 9 N 1.352180 2.227562 1.402832 2.167973 3.326619 10 C 2.530405 2.561996 3.660413 2.877811 2.780533 11 H 2.893327 3.207438 4.209655 3.035598 3.447682 12 H 3.366223 2.599326 3.908882 3.893588 2.353382 13 H 2.803596 3.285860 4.246302 2.871970 3.576397 14 Cl 4.973983 3.155965 4.427946 5.779724 2.143640 6 7 8 9 10 6 H 0.000000 7 H 2.568815 0.000000 8 N 3.274768 3.151318 0.000000 9 N 2.174750 1.014132 2.173904 0.000000 10 C 4.683849 4.561722 1.495428 3.627639 0.000000 11 H 5.230240 4.914152 2.119264 4.047542 1.092778 12 H 4.816817 5.234905 2.094298 4.240576 1.103715 13 H 5.282491 4.849810 2.116667 4.005239 1.091146 14 Cl 4.942901 6.352035 3.651310 5.355884 3.323936 11 12 13 14 11 H 0.000000 12 H 1.798444 0.000000 13 H 1.799109 1.816157 0.000000 14 Cl 3.880034 2.288396 4.016630 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 -2.005371 0.740377 -0.022276 2 6 0 -0.296383 -0.720424 0.035653 3 6 0 -1.459048 -1.437105 0.017542 4 1 0 -2.568952 1.654440 -0.045050 5 1 0 0.780823 -0.969775 0.048710 6 1 0 -1.625539 -2.497375 0.024331 7 1 0 -3.500823 -0.743149 -0.045046 8 7 0 -0.666833 0.633886 0.010506 9 7 0 -2.513478 -0.512706 -0.022474 10 6 0 0.305863 1.769718 0.017812 11 1 0 0.218224 2.305645 0.966108 12 1 0 1.310198 1.320281 -0.068808 13 1 0 0.084955 2.428014 -0.823880 14 17 0 2.840761 -0.380102 -0.015587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4088220 1.0569714 0.8574414 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 337.3280669345 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000115 -0.000399 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) = -722.666123609 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061032 -0.000095957 0.000339574 2 6 -0.001616759 0.000254919 -0.000287284 3 6 0.000290935 0.000326350 0.000474181 4 1 0.000022429 -0.000005182 0.000117532 5 1 0.000466290 0.000522873 -0.000046209 6 1 -0.000148929 -0.000146969 0.000046986 7 1 -0.000167695 -0.000049187 0.000000416 8 7 0.001016317 -0.000452224 0.000089049 9 7 -0.000130470 -0.000266399 -0.000689628 10 6 0.000119989 0.000906814 -0.001298482 11 1 0.000331353 0.000002551 0.000426728 12 1 -0.000400171 -0.001311586 0.000298006 13 1 -0.000297867 -0.000060481 0.000396211 14 17 0.000575610 0.000374479 0.000132920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616759 RMS 0.000516879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657794 RMS 0.000612109 Search for a local minimum. Step number 18 out of a maximum of 75 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 14 15 16 17 18 DE= -6.10D-05 DEPred=-5.53D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.1604D+00 3.0856D-01 Trust test= 1.10D+00 RLast= 1.03D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00245 0.00436 0.01242 0.01500 0.01547 Eigenvalues --- 0.01719 0.02792 0.04812 0.04969 0.05841 Eigenvalues --- 0.06548 0.07493 0.09228 0.11576 0.13461 Eigenvalues --- 0.15802 0.15986 0.16013 0.16393 0.21352 Eigenvalues --- 0.22702 0.24484 0.33116 0.35290 0.37023 Eigenvalues --- 0.37262 0.38002 0.38012 0.38033 0.38356 Eigenvalues --- 0.38443 0.39003 0.43412 0.43865 0.59291 Eigenvalues --- 1.23753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-5.27438344D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53481 -0.53481 Iteration 1 RMS(Cart)= 0.01063685 RMS(Int)= 0.00007451 Iteration 2 RMS(Cart)= 0.00010651 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 -0.00002 -0.00008 -0.00009 -0.00017 2.02955 R2 2.53822 -0.00030 0.00025 0.00027 0.00052 2.53874 R3 2.55525 0.00002 0.00069 0.00032 0.00101 2.55626 R4 2.58122 -0.00004 0.00007 0.00034 0.00042 2.58164 R5 2.08960 -0.00070 -0.00056 -0.00097 -0.00153 2.08806 R6 2.65372 -0.00112 -0.00020 -0.00160 -0.00179 2.65192 R7 2.02821 0.00003 0.00000 0.00000 0.00000 2.02821 R8 2.65097 -0.00013 0.00026 -0.00028 -0.00002 2.65095 R9 1.91643 -0.00017 0.00027 0.00003 0.00031 1.91674 R10 2.82595 -0.00034 0.00017 0.00064 0.00080 2.82675 R11 2.06505 -0.00045 -0.00053 -0.00124 -0.00177 2.06328 R12 2.08572 0.00070 0.00078 0.00215 0.00293 2.08865 R13 2.06197 0.00026 -0.00013 0.00060 0.00048 2.06244 R14 4.32444 -0.00048 0.00934 -0.00021 0.00913 4.33357 A1 2.20296 0.00021 -0.00002 0.00055 0.00052 2.20348 A2 2.20369 0.00016 0.00026 -0.00012 0.00014 2.20383 A3 1.87654 -0.00037 -0.00022 -0.00043 -0.00066 1.87588 A4 2.36178 0.00009 0.00015 -0.00099 -0.00090 2.36088 A5 1.85587 -0.00003 0.00053 -0.00031 0.00019 1.85606 A6 2.06539 -0.00007 -0.00075 0.00124 0.00043 2.06582 A7 2.27875 -0.00015 -0.00059 -0.00178 -0.00238 2.27637 A8 1.86965 -0.00012 -0.00039 0.00033 -0.00005 1.86960 A9 2.13477 0.00028 0.00100 0.00146 0.00245 2.13722 A10 1.91749 0.00051 -0.00007 0.00073 0.00067 1.91816 A11 2.19951 0.00155 0.00009 0.00226 0.00234 2.20185 A12 2.16619 -0.00206 -0.00003 -0.00298 -0.00302 2.16317 A13 1.90521 0.00001 0.00018 -0.00031 -0.00014 1.90507 A14 2.18514 0.00000 0.00008 0.00007 0.00015 2.18530 A15 2.19283 -0.00001 -0.00025 0.00024 -0.00001 2.19282 A16 1.90136 0.00031 -0.00109 0.00076 -0.00033 1.90102 A17 1.85689 -0.00266 0.00049 -0.00353 -0.00305 1.85384 A18 1.89946 0.00096 0.00091 0.00038 0.00128 1.90074 A19 1.91855 0.00109 0.00264 0.00520 0.00785 1.92639 A20 1.93615 -0.00011 0.00027 0.00052 0.00079 1.93695 A21 1.94911 0.00031 -0.00320 -0.00346 -0.00666 1.94245 A22 2.71254 -0.00185 0.00623 -0.00649 -0.00027 2.71227 D1 3.13978 0.00004 -0.00132 0.00107 -0.00025 3.13952 D2 -0.00330 0.00006 -0.00013 0.00374 0.00361 0.00031 D3 -0.00267 0.00015 0.00109 0.00054 0.00162 -0.00105 D4 3.13743 0.00016 0.00227 0.00321 0.00549 -3.14026 D5 -3.13775 -0.00015 -0.00009 -0.00245 -0.00253 -3.14028 D6 0.00073 0.00005 0.00130 0.00048 0.00178 0.00251 D7 0.00470 -0.00026 -0.00250 -0.00191 -0.00441 0.00030 D8 -3.14001 -0.00005 -0.00111 0.00102 -0.00010 -3.14010 D9 0.01630 0.00005 0.01025 0.00494 0.01519 0.03148 D10 -3.11921 -0.00010 0.00710 0.00260 0.00971 -3.10950 D11 3.13872 -0.00003 0.00092 0.00018 0.00109 3.13981 D12 0.00322 -0.00018 -0.00223 -0.00216 -0.00439 -0.00117 D13 -0.00042 0.00002 0.00076 0.00106 0.00182 0.00140 D14 -3.14056 0.00000 -0.00040 -0.00156 -0.00195 3.14068 D15 3.12587 -0.00003 -0.00669 -0.00277 -0.00947 3.11639 D16 -0.01428 -0.00005 -0.00785 -0.00539 -0.01324 -0.02752 D17 -0.00498 0.00027 0.00298 0.00258 0.00556 0.00058 D18 3.13974 0.00007 0.00159 -0.00037 0.00123 3.14097 D19 -3.14110 0.00014 0.00016 0.00049 0.00064 -3.14047 D20 0.00362 -0.00006 -0.00123 -0.00246 -0.00370 -0.00007 D21 1.18410 0.00020 0.00551 -0.00355 0.00196 1.18606 D22 -3.03163 0.00018 0.00832 0.00103 0.00935 -3.02227 D23 -0.92901 -0.00044 0.00529 -0.00487 0.00042 -0.92860 D24 -1.95918 0.00022 0.00686 -0.00051 0.00635 -1.95283 D25 0.10828 0.00021 0.00967 0.00407 0.01374 0.12202 D26 2.21089 -0.00042 0.00664 -0.00183 0.00480 2.21570 D27 -0.25846 0.00025 0.02723 -0.00333 0.02391 -0.23454 D28 1.79766 -0.00031 0.02759 -0.00170 0.02590 1.82356 D29 -2.32874 0.00055 0.02760 0.00029 0.02786 -2.30088 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.055336 0.001800 NO RMS Displacement 0.010633 0.001200 NO Predicted change in Energy=-2.645517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892127 1.177974 -0.086969 2 6 0 -1.679959 -0.920282 0.098621 3 6 0 -0.315599 -0.981259 0.132603 4 1 0 -0.841786 2.245826 -0.189979 5 1 0 -2.500800 -1.655726 0.177787 6 1 0 0.341229 -1.824706 0.228052 7 1 0 1.135160 0.610894 0.009296 8 7 0 -2.011362 0.436543 -0.037596 9 7 0 0.159574 0.333426 0.015476 10 6 0 -3.414186 0.949782 -0.116637 11 1 0 -3.592244 1.340354 -1.120564 12 1 0 -4.071427 0.083514 0.081411 13 1 0 -3.548428 1.729262 0.635388 14 17 0 -4.569776 -2.140205 0.337562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248955 0.000000 3 C 2.245637 1.366145 0.000000 4 H 1.073990 3.287866 3.285577 0.000000 5 H 3.269217 1.104955 2.287368 4.255548 0.000000 6 H 3.261364 2.218093 1.073283 4.259520 2.847492 7 H 2.107307 3.205834 2.157512 2.573136 4.287909 8 N 1.343444 1.403338 2.216922 2.159776 2.159521 9 N 1.352713 2.227685 1.402821 2.168458 3.325758 10 C 2.532534 2.559496 3.659547 2.881380 2.776623 11 H 2.895741 3.202143 4.206747 3.041527 3.442886 12 H 3.366621 2.593651 3.904178 3.896130 2.345446 13 H 2.807427 3.286240 4.248635 2.876452 3.572823 14 Cl 4.971483 3.145847 4.413977 5.780440 2.130942 6 7 8 9 10 6 H 0.000000 7 H 2.571056 0.000000 8 N 3.273912 3.151697 0.000000 9 N 2.176171 1.014295 2.174032 0.000000 10 C 4.681852 4.563688 1.495853 3.628927 0.000000 11 H 5.225761 4.914981 2.118698 4.047299 1.091843 12 H 4.809817 5.233725 2.093481 4.238889 1.105264 13 H 5.284509 4.855794 2.118160 4.010228 1.091398 14 Cl 4.922348 6.342129 3.650460 5.346901 3.330121 11 12 13 14 11 H 0.000000 12 H 1.803887 0.000000 13 H 1.799038 1.813534 0.000000 14 Cl 3.898204 2.293228 4.013057 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 -2.008082 0.735287 -0.034939 2 6 0 -0.290582 -0.713983 0.052283 3 6 0 -1.448324 -1.438673 0.023860 4 1 0 -2.577031 1.645511 -0.070182 5 1 0 0.787228 -0.956763 0.069879 6 1 0 -1.605362 -2.500330 0.036419 7 1 0 -3.494092 -0.758642 -0.061300 8 7 0 -0.669131 0.636778 0.013534 9 7 0 -2.508411 -0.521486 -0.029919 10 6 0 0.299680 1.776408 0.028563 11 1 0 0.200465 2.312985 0.974271 12 1 0 1.306042 1.327159 -0.055222 13 1 0 0.086888 2.432587 -0.817191 14 17 0 2.836618 -0.380222 -0.022387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919889 1.0602557 0.8591398 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 337.4339692878 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000145 0.000060 -0.000999 Ang= 0.12 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -722.666149188 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082000 -0.000487979 -0.000046355 2 6 -0.000410489 0.000534843 0.000340014 3 6 -0.000002226 0.000224059 -0.000283989 4 1 0.000029903 0.000044411 0.000070190 5 1 0.000164684 -0.000084039 -0.000086713 6 1 0.000060828 0.000017323 0.000090092 7 1 -0.000311697 -0.000041773 0.000045487 8 7 0.000786099 0.000052281 -0.000091612 9 7 -0.000282578 -0.000078526 -0.000065891 10 6 -0.000035528 -0.000011488 0.000232912 11 1 -0.000071125 -0.000058038 -0.000024237 12 1 -0.000064188 -0.000548091 -0.000446037 13 1 0.000014895 0.000055450 0.000181497 14 17 0.000039421 0.000381566 0.000084642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786099 RMS 0.000248266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457868 RMS 0.000148318 Search for a local minimum. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -2.56D-05 DEPred=-2.65D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 2.1604D+00 1.7366D-01 Trust test= 9.67D-01 RLast= 5.79D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00222 0.00468 0.01249 0.01500 0.01533 Eigenvalues --- 0.01767 0.02673 0.04771 0.05075 0.05880 Eigenvalues --- 0.06890 0.07468 0.09143 0.11519 0.13408 Eigenvalues --- 0.15830 0.15988 0.16024 0.16608 0.21182 Eigenvalues --- 0.22695 0.24468 0.32753 0.34772 0.37040 Eigenvalues --- 0.37275 0.37991 0.38012 0.38015 0.38379 Eigenvalues --- 0.38763 0.38993 0.43416 0.43646 0.61375 Eigenvalues --- 1.23233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-8.24107130D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66540 0.61660 -0.28199 Iteration 1 RMS(Cart)= 0.00147383 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00004 0.00001 0.00000 0.00001 2.02956 R2 2.53874 -0.00037 -0.00004 -0.00010 -0.00014 2.53860 R3 2.55626 -0.00046 0.00003 -0.00041 -0.00039 2.55587 R4 2.58164 -0.00013 -0.00010 0.00026 0.00016 2.58180 R5 2.08806 -0.00007 0.00022 -0.00064 -0.00043 2.08764 R6 2.65192 -0.00042 0.00049 -0.00089 -0.00039 2.65153 R7 2.02821 0.00003 0.00000 0.00000 0.00000 2.02821 R8 2.65095 -0.00038 0.00015 -0.00071 -0.00056 2.65038 R9 1.91674 -0.00031 0.00004 -0.00027 -0.00023 1.91651 R10 2.82675 0.00005 -0.00018 0.00099 0.00081 2.82756 R11 2.06328 0.00001 0.00031 -0.00062 -0.00031 2.06297 R12 2.08865 0.00008 -0.00057 0.00046 -0.00011 2.08853 R13 2.06244 0.00016 -0.00023 0.00040 0.00017 2.06261 R14 4.33357 -0.00037 0.00187 -0.00418 -0.00231 4.33126 A1 2.20348 0.00005 -0.00019 0.00044 0.00025 2.20373 A2 2.20383 -0.00001 0.00009 -0.00025 -0.00016 2.20366 A3 1.87588 -0.00004 0.00010 -0.00019 -0.00009 1.87579 A4 2.36088 -0.00013 0.00038 -0.00131 -0.00095 2.35993 A5 1.85606 -0.00008 0.00022 -0.00029 -0.00009 1.85597 A6 2.06582 0.00021 -0.00054 0.00164 0.00108 2.06689 A7 2.27637 0.00009 0.00049 -0.00047 0.00001 2.27638 A8 1.86960 -0.00007 -0.00019 0.00010 -0.00009 1.86951 A9 2.13722 -0.00002 -0.00029 0.00037 0.00007 2.13729 A10 1.91816 0.00010 -0.00026 0.00031 0.00006 1.91822 A11 2.20185 0.00025 -0.00073 0.00159 0.00085 2.20270 A12 2.16317 -0.00035 0.00100 -0.00190 -0.00091 2.16226 A13 1.90507 0.00010 0.00014 0.00007 0.00021 1.90528 A14 2.18530 -0.00009 -0.00001 -0.00022 -0.00022 2.18507 A15 2.19282 -0.00001 -0.00013 0.00014 0.00001 2.19283 A16 1.90102 0.00001 -0.00046 0.00018 -0.00028 1.90074 A17 1.85384 0.00005 0.00128 -0.00119 0.00009 1.85393 A18 1.90074 -0.00002 0.00005 0.00003 0.00009 1.90083 A19 1.92639 -0.00012 -0.00124 0.00119 -0.00004 1.92635 A20 1.93695 0.00006 -0.00013 0.00125 0.00112 1.93807 A21 1.94245 0.00002 0.00054 -0.00156 -0.00102 1.94143 A22 2.71227 0.00029 0.00337 -0.00074 0.00263 2.71490 D1 3.13952 0.00006 -0.00061 0.00280 0.00218 -3.14148 D2 0.00031 0.00004 -0.00128 0.00373 0.00245 0.00276 D3 -0.00105 0.00004 0.00003 0.00051 0.00054 -0.00051 D4 -3.14026 0.00002 -0.00064 0.00144 0.00080 -3.13946 D5 -3.14028 -0.00002 0.00080 -0.00265 -0.00185 3.14106 D6 0.00251 0.00000 0.00009 -0.00008 0.00001 0.00252 D7 0.00030 0.00000 0.00016 -0.00036 -0.00020 0.00009 D8 -3.14010 0.00002 -0.00055 0.00221 0.00165 -3.13845 D9 0.03148 -0.00010 0.00033 -0.00288 -0.00256 0.02892 D10 -3.10950 -0.00003 0.00050 -0.00141 -0.00091 -3.11041 D11 3.13981 -0.00001 0.00012 -0.00124 -0.00113 3.13868 D12 -0.00117 0.00005 0.00029 0.00023 0.00053 -0.00065 D13 0.00140 -0.00006 -0.00021 -0.00047 -0.00067 0.00073 D14 3.14068 -0.00004 0.00044 -0.00136 -0.00092 3.13975 D15 3.11639 0.00000 -0.00036 0.00079 0.00043 3.11683 D16 -0.02752 0.00002 0.00029 -0.00011 0.00018 -0.02734 D17 0.00058 -0.00003 -0.00029 0.00007 -0.00022 0.00036 D18 3.14097 -0.00006 0.00043 -0.00251 -0.00208 3.13889 D19 -3.14047 0.00003 -0.00013 0.00140 0.00127 -3.13919 D20 -0.00007 0.00000 0.00059 -0.00118 -0.00059 -0.00066 D21 1.18606 0.00003 0.00225 -0.00507 -0.00282 1.18324 D22 -3.02227 -0.00007 0.00126 -0.00422 -0.00296 -3.02524 D23 -0.92860 -0.00003 0.00265 -0.00672 -0.00407 -0.93267 D24 -1.95283 0.00001 0.00149 -0.00402 -0.00252 -1.95536 D25 0.12202 -0.00009 0.00050 -0.00317 -0.00267 0.11935 D26 2.21570 -0.00005 0.00189 -0.00567 -0.00378 2.21192 D27 -0.23454 0.00008 0.00636 0.00166 0.00801 -0.22653 D28 1.82356 0.00006 0.00588 0.00182 0.00771 1.83127 D29 -2.30088 0.00007 0.00523 0.00317 0.00840 -2.29248 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.005037 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-3.958585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891533 1.178093 -0.087713 2 6 0 -1.679851 -0.919656 0.099290 3 6 0 -0.315394 -0.980954 0.132184 4 1 0 -0.840747 2.246047 -0.189502 5 1 0 -2.499919 -1.655597 0.178702 6 1 0 0.341293 -1.824394 0.228655 7 1 0 1.135249 0.610814 0.009018 8 7 0 -2.010855 0.436976 -0.037685 9 7 0 0.159782 0.333350 0.014361 10 6 0 -3.414416 0.949398 -0.117019 11 1 0 -3.591616 1.341496 -1.120324 12 1 0 -4.071191 0.082333 0.078746 13 1 0 -3.550387 1.726604 0.637176 14 17 0 -4.572144 -2.139111 0.338565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248770 0.000000 3 C 2.245390 1.366229 0.000000 4 H 1.073995 3.287730 3.285272 0.000000 5 H 3.269202 1.104730 2.286801 4.255732 0.000000 6 H 3.261116 2.218177 1.073282 4.259174 2.846661 7 H 2.106895 3.205507 2.157142 2.572539 4.287174 8 N 1.343368 1.403131 2.216748 2.159847 2.159831 9 N 1.352507 2.227439 1.402523 2.168185 3.325196 10 C 2.533397 2.559076 3.659550 2.882764 2.776645 11 H 2.895416 3.202361 4.206683 3.041697 3.444102 12 H 3.367287 2.592858 3.903774 3.897356 2.345056 13 H 2.809953 3.284953 4.248655 2.880168 3.571129 14 Cl 4.973173 3.147965 4.416316 5.782023 2.133883 6 7 8 9 10 6 H 0.000000 7 H 2.570767 0.000000 8 N 3.273734 3.151249 0.000000 9 N 2.175943 1.014175 2.173733 0.000000 10 C 4.681748 4.563987 1.496280 3.629280 0.000000 11 H 5.225933 4.914525 2.118742 4.046833 1.091679 12 H 4.809168 5.233657 2.093874 4.238902 1.105205 13 H 5.284094 4.857443 2.118664 4.011784 1.091488 14 Cl 4.924733 6.343897 3.652121 5.348766 3.329682 11 12 13 14 11 H 0.000000 12 H 1.803677 0.000000 13 H 1.799671 1.812927 0.000000 14 Cl 3.899284 2.292003 4.009602 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 -2.008561 0.735669 -0.034940 2 6 0 -0.291576 -0.713959 0.051698 3 6 0 -1.449685 -1.438255 0.024138 4 1 0 -2.577382 1.645916 -0.071785 5 1 0 0.785685 -0.958131 0.069533 6 1 0 -1.607094 -2.499867 0.035839 7 1 0 -3.494772 -0.757468 -0.061953 8 7 0 -0.669712 0.636714 0.013325 9 7 0 -2.509138 -0.520781 -0.029449 10 6 0 0.300707 1.775530 0.028860 11 1 0 0.199996 2.313176 0.973612 12 1 0 1.306695 1.325077 -0.052122 13 1 0 0.091301 2.430289 -0.818952 14 17 0 2.837777 -0.380261 -0.022344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947124 1.0593904 0.8586773 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 337.4066063005 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000019 0.000107 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666154543 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047224 -0.000299333 -0.000022857 2 6 -0.000206248 0.000385986 0.000223832 3 6 -0.000087020 0.000069059 -0.000154897 4 1 0.000002646 0.000030408 0.000001994 5 1 0.000033027 -0.000030193 -0.000067096 6 1 0.000057555 0.000009266 0.000041757 7 1 -0.000202325 -0.000032027 0.000003992 8 7 0.000359960 0.000016913 -0.000056528 9 7 -0.000124484 -0.000047426 0.000010447 10 6 0.000155590 0.000008529 0.000372085 11 1 -0.000082505 0.000058783 -0.000071459 12 1 -0.000066418 -0.000640784 -0.000415151 13 1 0.000059039 0.000077380 0.000067765 14 17 0.000148408 0.000393439 0.000066116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640784 RMS 0.000191267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457157 RMS 0.000140539 Search for a local minimum. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -5.36D-06 DEPred=-3.96D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.1604D+00 5.2826D-02 Trust test= 1.35D+00 RLast= 1.76D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00171 0.00424 0.01262 0.01498 0.01579 Eigenvalues --- 0.01817 0.02635 0.03249 0.04872 0.05942 Eigenvalues --- 0.06898 0.07754 0.09059 0.11395 0.13935 Eigenvalues --- 0.15832 0.15938 0.16009 0.16239 0.20847 Eigenvalues --- 0.22779 0.24450 0.32124 0.35573 0.37155 Eigenvalues --- 0.37178 0.38007 0.38013 0.38049 0.38379 Eigenvalues --- 0.38778 0.39439 0.42986 0.43734 0.56953 Eigenvalues --- 1.39343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.50422282D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82121 -2.00000 0.26302 -0.08423 Iteration 1 RMS(Cart)= 0.00569321 RMS(Int)= 0.00006115 Iteration 2 RMS(Cart)= 0.00011411 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02956 0.00003 0.00004 -0.00001 0.00003 2.02958 R2 2.53860 -0.00033 -0.00032 -0.00012 -0.00044 2.53816 R3 2.55587 -0.00022 -0.00078 0.00034 -0.00044 2.55543 R4 2.58180 -0.00013 0.00023 0.00017 0.00040 2.58220 R5 2.08764 -0.00001 -0.00059 -0.00041 -0.00100 2.08664 R6 2.65153 -0.00034 -0.00042 -0.00090 -0.00132 2.65021 R7 2.02821 0.00003 0.00000 0.00004 0.00004 2.02825 R8 2.65038 -0.00018 -0.00098 -0.00024 -0.00122 2.64916 R9 1.91651 -0.00020 -0.00042 0.00001 -0.00041 1.91610 R10 2.82756 -0.00024 0.00135 0.00015 0.00150 2.82906 R11 2.06297 0.00010 -0.00033 -0.00018 -0.00052 2.06246 R12 2.08853 0.00008 -0.00060 0.00096 0.00036 2.08889 R13 2.06261 0.00009 0.00020 0.00015 0.00036 2.06297 R14 4.33126 -0.00041 -0.00438 -0.00343 -0.00781 4.32345 A1 2.20373 0.00004 0.00036 0.00015 0.00051 2.20424 A2 2.20366 0.00004 -0.00028 0.00006 -0.00022 2.20344 A3 1.87579 -0.00008 -0.00008 -0.00021 -0.00029 1.87550 A4 2.35993 -0.00003 -0.00155 -0.00064 -0.00220 2.35773 A5 1.85597 -0.00003 -0.00011 0.00023 0.00011 1.85608 A6 2.06689 0.00005 0.00176 0.00047 0.00222 2.06912 A7 2.27638 0.00009 0.00036 -0.00024 0.00011 2.27649 A8 1.86951 -0.00008 -0.00021 -0.00022 -0.00043 1.86908 A9 2.13729 -0.00001 -0.00015 0.00047 0.00032 2.13761 A10 1.91822 0.00013 -0.00002 0.00018 0.00016 1.91839 A11 2.20270 0.00028 0.00114 0.00087 0.00201 2.20471 A12 2.16226 -0.00041 -0.00112 -0.00106 -0.00218 2.16008 A13 1.90528 0.00005 0.00043 0.00002 0.00045 1.90573 A14 2.18507 -0.00005 -0.00042 -0.00013 -0.00055 2.18452 A15 2.19283 0.00000 -0.00001 0.00010 0.00009 2.19292 A16 1.90074 0.00014 -0.00063 0.00020 -0.00042 1.90032 A17 1.85393 -0.00046 0.00079 -0.00118 -0.00039 1.85354 A18 1.90083 0.00008 0.00008 -0.00026 -0.00019 1.90064 A19 1.92635 0.00004 -0.00106 0.00159 0.00053 1.92688 A20 1.93807 -0.00004 0.00195 0.00017 0.00212 1.94019 A21 1.94143 0.00023 -0.00117 -0.00059 -0.00176 1.93967 A22 2.71490 -0.00016 0.00582 0.00029 0.00611 2.72101 D1 -3.14148 0.00001 0.00382 -0.00124 0.00258 -3.13890 D2 0.00276 0.00000 0.00379 0.00024 0.00403 0.00679 D3 -0.00051 0.00002 0.00087 -0.00011 0.00076 0.00025 D4 -3.13946 0.00001 0.00084 0.00137 0.00221 -3.13725 D5 3.14106 0.00001 -0.00292 0.00079 -0.00213 3.13893 D6 0.00252 0.00000 -0.00010 0.00035 0.00025 0.00276 D7 0.00009 0.00000 0.00003 -0.00034 -0.00032 -0.00022 D8 -3.13845 0.00000 0.00285 -0.00078 0.00207 -3.13639 D9 0.02892 -0.00005 -0.00576 -0.00141 -0.00716 0.02176 D10 -3.11041 -0.00002 -0.00227 -0.00311 -0.00536 -3.11577 D11 3.13868 0.00000 -0.00210 0.00100 -0.00111 3.13758 D12 -0.00065 0.00003 0.00139 -0.00070 0.00069 0.00005 D13 0.00073 -0.00003 -0.00143 0.00051 -0.00092 -0.00019 D14 3.13975 -0.00002 -0.00140 -0.00091 -0.00231 3.13744 D15 3.11683 0.00001 0.00143 0.00242 0.00386 3.12069 D16 -0.02734 0.00002 0.00146 0.00099 0.00247 -0.02487 D17 0.00036 -0.00002 -0.00092 0.00066 -0.00026 0.00011 D18 3.13889 -0.00002 -0.00376 0.00111 -0.00265 3.13624 D19 -3.13919 0.00000 0.00223 -0.00087 0.00137 -3.13782 D20 -0.00066 0.00001 -0.00061 -0.00042 -0.00103 -0.00169 D21 1.18324 0.00003 -0.00462 -0.01025 -0.01487 1.16837 D22 -3.02524 -0.00010 -0.00576 -0.00892 -0.01468 -3.03992 D23 -0.93267 -0.00005 -0.00666 -0.01043 -0.01708 -0.94975 D24 -1.95536 0.00002 -0.00465 -0.00859 -0.01324 -1.96860 D25 0.11935 -0.00011 -0.00580 -0.00725 -0.01305 0.10630 D26 2.21192 -0.00006 -0.00669 -0.00876 -0.01545 2.19647 D27 -0.22653 0.00008 0.01460 0.01210 0.02670 -0.19983 D28 1.83127 0.00000 0.01375 0.01250 0.02625 1.85752 D29 -2.29248 0.00014 0.01466 0.01344 0.02810 -2.26437 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.018225 0.001800 NO RMS Displacement 0.005761 0.001200 NO Predicted change in Energy=-7.536374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890360 1.178229 -0.091241 2 6 0 -1.680109 -0.917483 0.104692 3 6 0 -0.315425 -0.980207 0.134095 4 1 0 -0.838442 2.245979 -0.194726 5 1 0 -2.498686 -1.654228 0.184681 6 1 0 0.340668 -1.823866 0.232873 7 1 0 1.135446 0.609824 0.004208 8 7 0 -2.009954 0.438279 -0.036465 9 7 0 0.160091 0.332795 0.010928 10 6 0 -3.415024 0.948767 -0.116521 11 1 0 -3.588761 1.349422 -1.116749 12 1 0 -4.070474 0.078234 0.069101 13 1 0 -3.555989 1.717291 0.645882 14 17 0 -4.574709 -2.137636 0.333694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248133 0.000000 3 C 2.245033 1.366441 0.000000 4 H 1.074009 3.287179 3.284805 0.000000 5 H 3.268893 1.104201 2.285496 4.255817 0.000000 6 H 3.260837 2.218446 1.073302 4.258730 2.844825 7 H 2.106202 3.204702 2.156408 2.571539 4.285490 8 N 1.343137 1.402431 2.216443 2.159923 2.160174 9 N 1.352274 2.226729 1.401877 2.167864 3.323785 10 C 2.535196 2.557685 3.659407 2.885766 2.775965 11 H 2.891772 3.205265 4.207910 3.036148 3.450203 12 H 3.368802 2.589703 3.901911 3.900609 2.342072 13 H 2.817715 3.279305 4.247313 2.893302 3.563388 14 Cl 4.974933 3.149591 4.418255 5.784030 2.136763 6 7 8 9 10 6 H 0.000000 7 H 2.570371 0.000000 8 N 3.273418 3.150338 0.000000 9 N 2.175559 1.013957 2.173124 0.000000 10 C 4.681324 4.564673 1.497073 3.630029 0.000000 11 H 5.227968 4.911383 2.118921 4.044635 1.091405 12 H 4.806556 5.233393 2.094401 4.238616 1.105395 13 H 5.281506 4.862900 2.119361 4.016123 1.091677 14 Cl 4.926413 6.345311 3.653809 5.350284 3.327680 11 12 13 14 11 H 0.000000 12 H 1.803942 0.000000 13 H 1.800908 1.812148 0.000000 14 Cl 3.903262 2.287869 3.999464 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 -2.009365 0.736289 -0.031697 2 6 0 -0.292679 -0.713245 0.045381 3 6 0 -1.451123 -1.437561 0.022259 4 1 0 -2.578462 1.646448 -0.066813 5 1 0 0.783516 -0.959778 0.062274 6 1 0 -1.608617 -2.499200 0.032087 7 1 0 -3.495488 -0.756001 -0.056114 8 7 0 -0.670595 0.636871 0.011065 9 7 0 -2.509866 -0.519938 -0.025595 10 6 0 0.302963 1.774045 0.026751 11 1 0 0.196198 2.317416 0.967238 12 1 0 1.308416 1.320236 -0.044104 13 1 0 0.102754 2.422740 -0.828158 14 17 0 2.838596 -0.380445 -0.020051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002039 1.0586332 0.8583306 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 337.4135995157 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000055 0.000181 Ang= 0.03 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) = -722.666164938 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129899 0.000052337 -0.000002269 2 6 0.000372929 -0.000079373 0.000025884 3 6 -0.000316799 -0.000179370 0.000033569 4 1 -0.000036074 0.000003867 -0.000080791 5 1 -0.000242200 0.000024279 0.000004496 6 1 0.000041662 0.000013491 -0.000026231 7 1 0.000000023 -0.000012104 -0.000050546 8 7 -0.000492002 -0.000044858 -0.000088296 9 7 0.000173878 0.000156914 0.000126489 10 6 0.000480972 -0.000009820 0.000656092 11 1 -0.000097923 0.000258292 -0.000135451 12 1 -0.000031742 -0.000608376 -0.000360461 13 1 0.000078879 0.000099534 -0.000149554 14 17 0.000198296 0.000325187 0.000047070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656092 RMS 0.000225613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783601 RMS 0.000173491 Search for a local minimum. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.04D-05 DEPred=-7.54D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 2.1604D+00 1.8481D-01 Trust test= 1.38D+00 RLast= 6.16D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00106 0.00390 0.01264 0.01498 0.01589 Eigenvalues --- 0.01931 0.02462 0.03028 0.04886 0.05916 Eigenvalues --- 0.06931 0.07871 0.09046 0.11340 0.13984 Eigenvalues --- 0.15832 0.15971 0.16014 0.16661 0.22801 Eigenvalues --- 0.23428 0.24443 0.31742 0.36573 0.37133 Eigenvalues --- 0.37488 0.38008 0.38013 0.38244 0.38381 Eigenvalues --- 0.38745 0.40171 0.43507 0.48704 0.57649 Eigenvalues --- 1.33505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-1.11287484D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30025 -2.00000 0.61542 0.21549 -0.13117 Iteration 1 RMS(Cart)= 0.00816059 RMS(Int)= 0.00010097 Iteration 2 RMS(Cart)= 0.00022234 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 0.00001 0.00002 -0.00002 0.00000 2.02959 R2 2.53816 -0.00010 -0.00045 0.00037 -0.00008 2.53809 R3 2.55543 0.00010 -0.00021 0.00004 -0.00018 2.55525 R4 2.58220 -0.00016 0.00039 -0.00020 0.00019 2.58239 R5 2.08664 0.00016 -0.00101 0.00043 -0.00058 2.08606 R6 2.65021 0.00000 -0.00134 0.00034 -0.00100 2.64921 R7 2.02825 0.00001 0.00005 -0.00004 0.00000 2.02825 R8 2.64916 0.00024 -0.00113 0.00056 -0.00057 2.64859 R9 1.91610 0.00000 -0.00034 0.00013 -0.00020 1.91590 R10 2.82906 -0.00057 0.00136 -0.00050 0.00085 2.82991 R11 2.06246 0.00023 -0.00043 0.00024 -0.00020 2.06226 R12 2.08889 0.00007 0.00049 0.00005 0.00054 2.08943 R13 2.06297 -0.00005 0.00027 -0.00013 0.00014 2.06312 R14 4.32345 -0.00035 -0.00702 -0.00053 -0.00755 4.31590 A1 2.20424 -0.00001 0.00044 -0.00008 0.00036 2.20461 A2 2.20344 0.00007 -0.00012 0.00003 -0.00009 2.20335 A3 1.87550 -0.00006 -0.00032 0.00005 -0.00027 1.87523 A4 2.35773 0.00018 -0.00208 0.00085 -0.00125 2.35647 A5 1.85608 0.00001 0.00032 -0.00032 -0.00001 1.85607 A6 2.06912 -0.00019 0.00192 -0.00054 0.00136 2.07048 A7 2.27649 0.00005 0.00019 -0.00026 -0.00008 2.27641 A8 1.86908 -0.00001 -0.00059 0.00046 -0.00013 1.86895 A9 2.13761 -0.00004 0.00040 -0.00019 0.00021 2.13782 A10 1.91839 0.00011 0.00010 0.00015 0.00026 1.91864 A11 2.20471 0.00005 0.00185 -0.00080 0.00105 2.20576 A12 2.16008 -0.00017 -0.00195 0.00065 -0.00130 2.15878 A13 1.90573 -0.00005 0.00050 -0.00034 0.00016 1.90589 A14 2.18452 0.00003 -0.00055 0.00019 -0.00037 2.18416 A15 2.19292 0.00002 0.00005 0.00016 0.00020 2.19312 A16 1.90032 0.00023 -0.00059 0.00052 -0.00008 1.90024 A17 1.85354 -0.00078 -0.00019 -0.00066 -0.00085 1.85269 A18 1.90064 0.00017 -0.00019 0.00026 0.00007 1.90071 A19 1.92688 0.00017 0.00070 0.00076 0.00146 1.92835 A20 1.94019 -0.00019 0.00196 -0.00112 0.00085 1.94103 A21 1.93967 0.00038 -0.00180 0.00028 -0.00152 1.93815 A22 2.72101 -0.00046 0.00766 -0.00112 0.00654 2.72755 D1 -3.13890 -0.00004 0.00152 -0.00045 0.00107 -3.13783 D2 0.00679 -0.00005 0.00319 -0.00181 0.00138 0.00817 D3 0.00025 -0.00002 0.00074 -0.00036 0.00038 0.00063 D4 -3.13725 -0.00003 0.00241 -0.00172 0.00069 -3.13656 D5 3.13893 0.00004 -0.00129 0.00035 -0.00094 3.13800 D6 0.00276 0.00000 0.00049 -0.00057 -0.00008 0.00269 D7 -0.00022 0.00002 -0.00051 0.00026 -0.00025 -0.00047 D8 -3.13639 -0.00002 0.00127 -0.00066 0.00061 -3.13578 D9 0.02176 0.00002 -0.00629 0.00077 -0.00551 0.01625 D10 -3.11577 0.00001 -0.00542 0.00033 -0.00508 -3.12085 D11 3.13758 0.00001 -0.00052 0.00029 -0.00023 3.13735 D12 0.00005 0.00000 0.00036 -0.00016 0.00020 0.00025 D13 -0.00019 0.00001 -0.00069 0.00032 -0.00037 -0.00055 D14 3.13744 0.00002 -0.00230 0.00164 -0.00066 3.13678 D15 3.12069 0.00001 0.00388 -0.00004 0.00385 3.12454 D16 -0.02487 0.00002 0.00227 0.00127 0.00355 -0.02132 D17 0.00011 -0.00001 0.00008 -0.00006 0.00002 0.00013 D18 3.13624 0.00003 -0.00171 0.00086 -0.00084 3.13539 D19 -3.13782 -0.00002 0.00088 -0.00046 0.00041 -3.13741 D20 -0.00169 0.00002 -0.00091 0.00046 -0.00045 -0.00214 D21 1.16837 0.00000 -0.01618 -0.00512 -0.02129 1.14707 D22 -3.03992 -0.00011 -0.01577 -0.00431 -0.02008 -3.06000 D23 -0.94975 -0.00002 -0.01810 -0.00422 -0.02232 -0.97207 D24 -1.96860 -0.00002 -0.01430 -0.00665 -0.02095 -1.98954 D25 0.10630 -0.00013 -0.01389 -0.00585 -0.01973 0.08657 D26 2.19647 -0.00003 -0.01622 -0.00575 -0.02197 2.17450 D27 -0.19983 0.00007 0.03377 0.00729 0.04106 -0.15877 D28 1.85752 -0.00001 0.03332 0.00792 0.04125 1.89877 D29 -2.26437 0.00013 0.03508 0.00722 0.04230 -2.22207 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.026338 0.001800 NO RMS Displacement 0.008269 0.001200 NO Predicted change in Energy=-5.509508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889579 1.178070 -0.096383 2 6 0 -1.680280 -0.915843 0.111488 3 6 0 -0.315474 -0.979431 0.137853 4 1 0 -0.837029 2.245352 -0.204304 5 1 0 -2.497983 -1.652914 0.193207 6 1 0 0.340181 -1.823102 0.239432 7 1 0 1.135737 0.609042 -0.002539 8 7 0 -2.009350 0.438930 -0.035585 9 7 0 0.160412 0.332395 0.007241 10 6 0 -3.415317 0.948307 -0.115410 11 1 0 -3.584497 1.363360 -1.110421 12 1 0 -4.069564 0.073469 0.055321 13 1 0 -3.561983 1.704536 0.658239 14 17 0 -4.577003 -2.136770 0.326312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247863 0.000000 3 C 2.244832 1.366542 0.000000 4 H 1.074011 3.286936 3.284557 0.000000 5 H 3.268836 1.103897 2.284730 4.255967 0.000000 6 H 3.260692 2.218503 1.073305 4.258526 2.843638 7 H 2.105827 3.204408 2.156147 2.570997 4.284704 8 N 1.343097 1.401901 2.216088 2.160084 2.160305 9 N 1.352178 2.226457 1.401575 2.167728 3.323115 10 C 2.536238 2.556734 3.659145 2.887524 2.775445 11 H 2.885341 3.211521 4.211101 3.024490 3.460905 12 H 3.369786 2.586613 3.899821 3.903045 2.338648 13 H 2.826369 3.272022 4.244326 2.908924 3.552579 14 Cl 4.976336 3.150843 4.419907 5.785494 2.138728 6 7 8 9 10 6 H 0.000000 7 H 2.570367 0.000000 8 N 3.273029 3.149858 0.000000 9 N 2.175407 1.013849 2.172798 0.000000 10 C 4.680853 4.565078 1.497524 3.630458 0.000000 11 H 5.232470 4.906834 2.119182 4.041831 1.091301 12 H 4.803824 5.233101 2.094351 4.238165 1.105680 13 H 5.276980 4.868811 2.119863 4.020298 1.091754 14 Cl 4.927944 6.346891 3.654865 5.351792 3.326008 11 12 13 14 11 H 0.000000 12 H 1.805010 0.000000 13 H 1.801407 1.811498 0.000000 14 Cl 3.911544 2.283875 3.986987 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 -2.009947 0.736937 -0.026749 2 6 0 -0.293462 -0.713042 0.037495 3 6 0 -1.452300 -1.437049 0.018935 4 1 0 -2.579063 1.647249 -0.057384 5 1 0 0.782084 -0.961200 0.051876 6 1 0 -1.609940 -2.498685 0.026706 7 1 0 -3.496479 -0.754474 -0.047342 8 7 0 -0.671064 0.636743 0.008782 9 7 0 -2.510686 -0.519093 -0.020925 10 6 0 0.304617 1.772713 0.022886 11 1 0 0.188458 2.326318 0.956143 12 1 0 1.309786 1.315541 -0.033309 13 1 0 0.115714 2.411957 -0.841757 14 17 0 2.839308 -0.380448 -0.016785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4051736 1.0580036 0.8580295 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 337.4158371982 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 0.000075 0.000141 Ang= 0.03 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) = -722.666174514 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198646 0.000145278 0.000007800 2 6 0.000748691 -0.000343627 -0.000029479 3 6 -0.000372369 -0.000336058 0.000116296 4 1 -0.000064900 -0.000008273 -0.000118278 5 1 -0.000398500 0.000057455 0.000020498 6 1 0.000048121 0.000016879 -0.000060495 7 1 0.000105796 -0.000021320 -0.000074297 8 7 -0.000954774 0.000103688 -0.000123563 9 7 0.000277650 0.000253155 0.000187729 10 6 0.000629513 -0.000097701 0.000715128 11 1 -0.000094553 0.000319854 -0.000150642 12 1 -0.000047054 -0.000452193 -0.000292018 13 1 0.000084786 0.000104906 -0.000224523 14 17 0.000236240 0.000257959 0.000025846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954774 RMS 0.000303090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895376 RMS 0.000219347 Search for a local minimum. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -9.58D-06 DEPred=-5.51D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 2.1604D+00 2.6912D-01 Trust test= 1.74D+00 RLast= 8.97D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00056 0.00372 0.01236 0.01499 0.01583 Eigenvalues --- 0.01943 0.02574 0.03004 0.04851 0.05899 Eigenvalues --- 0.06829 0.07855 0.09112 0.11420 0.13798 Eigenvalues --- 0.15833 0.15983 0.16030 0.17043 0.22748 Eigenvalues --- 0.24366 0.24982 0.31556 0.36664 0.37091 Eigenvalues --- 0.37462 0.38010 0.38013 0.38350 0.38418 Eigenvalues --- 0.38718 0.39985 0.43501 0.51803 0.64076 Eigenvalues --- 1.28168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.49925139D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.67613 -2.00000 -0.69589 0.90292 0.11684 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01667819 RMS(Int)= 0.00025605 Iteration 2 RMS(Cart)= 0.00060348 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00000 0.00001 0.00000 0.00001 2.02960 R2 2.53809 -0.00005 0.00010 -0.00023 -0.00013 2.53795 R3 2.55525 0.00027 0.00012 0.00002 0.00013 2.55538 R4 2.58239 -0.00016 -0.00002 -0.00004 -0.00006 2.58233 R5 2.08606 0.00026 -0.00003 0.00002 -0.00001 2.08605 R6 2.64921 0.00026 -0.00064 0.00015 -0.00048 2.64872 R7 2.02825 0.00001 0.00000 0.00004 0.00003 2.02829 R8 2.64859 0.00042 0.00002 0.00000 0.00002 2.64861 R9 1.91590 0.00010 -0.00001 -0.00007 -0.00008 1.91582 R10 2.82991 -0.00072 0.00003 -0.00017 -0.00014 2.82977 R11 2.06226 0.00027 0.00036 -0.00009 0.00028 2.06254 R12 2.08943 0.00000 0.00056 0.00027 0.00083 2.09026 R13 2.06312 -0.00010 -0.00010 0.00015 0.00005 2.06317 R14 4.31590 -0.00030 -0.00883 -0.00290 -0.01173 4.30417 A1 2.20461 -0.00006 0.00012 -0.00021 -0.00008 2.20452 A2 2.20335 0.00008 0.00006 0.00007 0.00014 2.20349 A3 1.87523 -0.00002 -0.00019 0.00013 -0.00006 1.87517 A4 2.35647 0.00029 -0.00031 0.00040 0.00007 2.35654 A5 1.85607 0.00007 0.00002 0.00036 0.00037 1.85644 A6 2.07048 -0.00035 0.00041 -0.00070 -0.00031 2.07017 A7 2.27641 0.00006 0.00010 0.00025 0.00035 2.27676 A8 1.86895 -0.00002 0.00002 -0.00035 -0.00033 1.86862 A9 2.13782 -0.00004 -0.00012 0.00010 -0.00002 2.13780 A10 1.91864 0.00004 0.00023 -0.00029 -0.00005 1.91859 A11 2.20576 -0.00002 -0.00003 0.00008 0.00005 2.20580 A12 2.15878 -0.00002 -0.00020 0.00021 0.00001 2.15879 A13 1.90589 -0.00006 -0.00008 0.00015 0.00007 1.90596 A14 2.18416 0.00007 -0.00022 0.00012 -0.00010 2.18405 A15 2.19312 -0.00001 0.00030 -0.00027 0.00004 2.19316 A16 1.90024 0.00027 0.00034 -0.00006 0.00028 1.90052 A17 1.85269 -0.00090 -0.00104 0.00015 -0.00088 1.85181 A18 1.90071 0.00019 -0.00006 0.00018 0.00012 1.90083 A19 1.92835 0.00022 0.00141 0.00116 0.00257 1.93092 A20 1.94103 -0.00024 -0.00051 -0.00013 -0.00064 1.94039 A21 1.93815 0.00042 -0.00017 -0.00129 -0.00146 1.93669 A22 2.72755 -0.00071 0.00632 0.00058 0.00691 2.73445 D1 -3.13783 -0.00006 -0.00124 0.00050 -0.00074 -3.13857 D2 0.00817 -0.00008 -0.00191 -0.00036 -0.00228 0.00589 D3 0.00063 -0.00004 -0.00035 0.00017 -0.00018 0.00045 D4 -3.13656 -0.00005 -0.00102 -0.00069 -0.00172 -3.13827 D5 3.13800 0.00006 0.00130 -0.00045 0.00084 3.13884 D6 0.00269 -0.00001 -0.00043 -0.00065 -0.00107 0.00161 D7 -0.00047 0.00003 0.00041 -0.00012 0.00029 -0.00018 D8 -3.13578 -0.00003 -0.00132 -0.00032 -0.00163 -3.13741 D9 0.01625 0.00005 -0.00609 -0.00341 -0.00951 0.00674 D10 -3.12085 0.00002 -0.00699 -0.00359 -0.01059 -3.13144 D11 3.13735 0.00002 0.00099 0.00025 0.00125 3.13859 D12 0.00025 -0.00001 0.00009 0.00007 0.00016 0.00041 D13 -0.00055 0.00003 0.00016 -0.00015 0.00001 -0.00054 D14 3.13678 0.00004 0.00081 0.00069 0.00149 3.13827 D15 3.12454 0.00001 0.00586 0.00281 0.00867 3.13321 D16 -0.02132 0.00002 0.00652 0.00365 0.01015 -0.01116 D17 0.00013 -0.00001 -0.00031 0.00003 -0.00028 -0.00015 D18 3.13539 0.00005 0.00142 0.00023 0.00165 3.13704 D19 -3.13741 -0.00004 -0.00112 -0.00013 -0.00126 -3.13867 D20 -0.00214 0.00003 0.00061 0.00006 0.00067 -0.00147 D21 1.14707 -0.00001 -0.02823 -0.01296 -0.04119 1.10588 D22 -3.06000 -0.00011 -0.02697 -0.01154 -0.03851 -3.09850 D23 -0.97207 0.00000 -0.02778 -0.01288 -0.04065 -1.01272 D24 -1.98954 -0.00003 -0.02899 -0.01393 -0.04292 -2.03247 D25 0.08657 -0.00012 -0.02773 -0.01251 -0.04024 0.04633 D26 2.17450 -0.00002 -0.02854 -0.01385 -0.04239 2.13211 D27 -0.15877 0.00005 0.04921 0.02350 0.07271 -0.08607 D28 1.89877 -0.00003 0.04975 0.02413 0.07388 1.97264 D29 -2.22207 0.00012 0.04997 0.02388 0.07386 -2.14821 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.053588 0.001800 NO RMS Displacement 0.016891 0.001200 NO Predicted change in Energy=-4.127385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889518 1.176800 -0.107470 2 6 0 -1.679871 -0.914195 0.126129 3 6 0 -0.315033 -0.978389 0.147377 4 1 0 -0.837196 2.242787 -0.227661 5 1 0 -2.497634 -1.650850 0.210864 6 1 0 0.340852 -1.821263 0.254147 7 1 0 1.135980 0.607922 -0.017285 8 7 0 -2.009179 0.438776 -0.033974 9 7 0 0.160658 0.331843 0.000929 10 6 0 -3.415300 0.947881 -0.111360 11 1 0 -3.576794 1.391717 -1.095326 12 1 0 -4.068797 0.066847 0.030847 13 1 0 -3.570229 1.681336 0.682382 14 17 0 -4.579669 -2.135812 0.304853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247552 0.000000 3 C 2.244955 1.366512 0.000000 4 H 1.074016 3.286610 3.284704 0.000000 5 H 3.268484 1.103892 2.284729 4.255558 0.000000 6 H 3.260823 2.218667 1.073323 4.258690 2.843927 7 H 2.105801 3.204126 2.156139 2.571082 4.284537 8 N 1.343028 1.401645 2.216163 2.159980 2.159878 9 N 1.352248 2.226170 1.401584 2.167873 3.322900 10 C 2.536138 2.556452 3.659115 2.887374 2.774770 11 H 2.871149 3.226066 4.219099 2.997092 3.482518 12 H 3.370303 2.584278 3.898313 3.904457 2.334833 13 H 2.839830 3.258781 4.237531 2.934770 3.532174 14 Cl 4.976005 3.151685 4.421714 5.784618 2.139834 6 7 8 9 10 6 H 0.000000 7 H 2.570379 0.000000 8 N 3.273139 3.149749 0.000000 9 N 2.175421 1.013807 2.172751 0.000000 10 C 4.680859 4.564929 1.497449 3.630371 0.000000 11 H 5.243307 4.897626 2.119429 4.036540 1.091448 12 H 4.802065 5.233047 2.093933 4.237854 1.106120 13 H 5.267651 4.877515 2.119905 4.025548 1.091781 14 Cl 4.930826 6.348267 3.653865 5.352793 3.322372 11 12 13 14 11 H 0.000000 12 H 1.807100 0.000000 13 H 1.801157 1.810978 0.000000 14 Cl 3.925522 2.277670 3.966373 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 -2.009292 0.738567 -0.014211 2 6 0 -0.294617 -0.714098 0.019584 3 6 0 -1.454465 -1.436609 0.010281 4 1 0 -2.577261 1.649956 -0.031260 5 1 0 0.780688 -0.963562 0.027666 6 1 0 -1.613698 -2.498048 0.013940 7 1 0 -3.498218 -0.750517 -0.025590 8 7 0 -0.670303 0.636175 0.004406 9 7 0 -2.511821 -0.516833 -0.010873 10 6 0 0.307267 1.770480 0.012353 11 1 0 0.174805 2.344729 0.931021 12 1 0 1.312300 1.309493 -0.017663 13 1 0 0.135863 2.391472 -0.869109 14 17 0 2.839237 -0.380527 -0.008928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118566 1.0577886 0.8580076 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 337.4454960551 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000486 0.000122 0.000310 Ang= 0.07 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) = -722.666190171 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092781 0.000132230 0.000043752 2 6 0.000629460 -0.000605484 -0.000061724 3 6 -0.000366014 -0.000251881 0.000148740 4 1 -0.000048782 -0.000011693 -0.000093829 5 1 -0.000347619 0.000083688 0.000039914 6 1 0.000024070 0.000021510 -0.000063880 7 1 0.000144861 -0.000017482 -0.000063777 8 7 -0.000887218 0.000218965 -0.000109171 9 7 0.000264424 0.000310360 0.000112113 10 6 0.000515491 -0.000130211 0.000427295 11 1 -0.000043439 0.000229919 -0.000079008 12 1 -0.000065078 -0.000145797 -0.000145125 13 1 0.000044570 0.000051202 -0.000169107 14 17 0.000228056 0.000114674 0.000013806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887218 RMS 0.000261980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838389 RMS 0.000208223 Search for a local minimum. Step number 23 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.57D-05 DEPred=-4.13D-06 R= 3.79D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.1604D+00 4.9194D-01 Trust test= 3.79D+00 RLast= 1.64D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00368 0.01201 0.01500 0.01573 Eigenvalues --- 0.01899 0.02724 0.03154 0.04836 0.05923 Eigenvalues --- 0.06657 0.07705 0.09189 0.11502 0.13672 Eigenvalues --- 0.15817 0.15993 0.16035 0.17177 0.22968 Eigenvalues --- 0.23914 0.24658 0.31536 0.36030 0.37036 Eigenvalues --- 0.37331 0.38011 0.38014 0.38161 0.38392 Eigenvalues --- 0.38808 0.39868 0.43578 0.48882 0.63825 Eigenvalues --- 1.14623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-1.05704735D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.03668 -1.30105 -0.19503 0.45939 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01297612 RMS(Int)= 0.00011757 Iteration 2 RMS(Cart)= 0.00027806 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02960 0.00000 0.00000 0.00003 0.00003 2.02962 R2 2.53795 0.00005 0.00008 0.00004 0.00012 2.53808 R3 2.55538 0.00022 0.00039 -0.00033 0.00005 2.55543 R4 2.58233 -0.00013 -0.00029 -0.00018 -0.00047 2.58186 R5 2.08605 0.00020 0.00060 0.00012 0.00072 2.08677 R6 2.64872 0.00039 0.00037 0.00044 0.00081 2.64954 R7 2.02829 -0.00001 0.00002 -0.00003 -0.00001 2.02828 R8 2.64861 0.00044 0.00073 0.00021 0.00094 2.64955 R9 1.91582 0.00014 0.00016 -0.00001 0.00015 1.91597 R10 2.82977 -0.00060 -0.00106 -0.00032 -0.00138 2.82839 R11 2.06254 0.00017 0.00058 -0.00009 0.00048 2.06302 R12 2.09026 -0.00009 0.00055 -0.00015 0.00040 2.09067 R13 2.06317 -0.00010 -0.00015 0.00009 -0.00006 2.06310 R14 4.30417 -0.00016 -0.00657 0.00169 -0.00489 4.29929 A1 2.20452 -0.00005 -0.00042 -0.00001 -0.00043 2.20410 A2 2.20349 0.00005 0.00027 -0.00007 0.00020 2.20369 A3 1.87517 0.00000 0.00015 0.00008 0.00023 1.87540 A4 2.35654 0.00031 0.00141 0.00066 0.00207 2.35860 A5 1.85644 -0.00002 0.00033 -0.00049 -0.00016 1.85629 A6 2.07017 -0.00030 -0.00170 -0.00017 -0.00187 2.06829 A7 2.27676 0.00001 0.00033 -0.00014 0.00019 2.27695 A8 1.86862 0.00006 -0.00011 0.00044 0.00034 1.86896 A9 2.13780 -0.00007 -0.00022 -0.00030 -0.00052 2.13728 A10 1.91859 0.00004 -0.00020 0.00017 -0.00003 1.91856 A11 2.20580 0.00002 -0.00115 -0.00006 -0.00121 2.20459 A12 2.15879 -0.00006 0.00136 -0.00011 0.00125 2.16004 A13 1.90596 -0.00008 -0.00017 -0.00020 -0.00038 1.90558 A14 2.18405 0.00008 0.00024 0.00020 0.00044 2.18449 A15 2.19316 -0.00001 -0.00006 0.00000 -0.00006 2.19311 A16 1.90052 0.00022 0.00050 0.00002 0.00053 1.90105 A17 1.85181 -0.00082 -0.00051 0.00043 -0.00008 1.85173 A18 1.90083 0.00019 0.00019 -0.00016 0.00003 1.90087 A19 1.93092 0.00024 0.00203 0.00023 0.00226 1.93317 A20 1.94039 -0.00018 -0.00186 0.00007 -0.00179 1.93861 A21 1.93669 0.00032 -0.00030 -0.00057 -0.00087 1.93582 A22 2.73445 -0.00084 0.00262 -0.00245 0.00017 2.73462 D1 -3.13857 -0.00005 -0.00224 -0.00022 -0.00246 -3.14103 D2 0.00589 -0.00006 -0.00458 0.00022 -0.00436 0.00153 D3 0.00045 -0.00002 -0.00064 0.00025 -0.00039 0.00006 D4 -3.13827 -0.00003 -0.00298 0.00069 -0.00230 -3.14057 D5 3.13884 0.00004 0.00210 0.00012 0.00222 3.14106 D6 0.00161 0.00000 -0.00121 0.00006 -0.00115 0.00046 D7 -0.00018 0.00001 0.00051 -0.00035 0.00016 -0.00003 D8 -3.13741 -0.00003 -0.00280 -0.00041 -0.00321 -3.14062 D9 0.00674 0.00006 -0.00511 0.00017 -0.00496 0.00178 D10 -3.13144 0.00002 -0.00717 -0.00030 -0.00750 -3.13894 D11 3.13859 0.00002 0.00186 0.00031 0.00218 3.14077 D12 0.00041 -0.00002 -0.00020 -0.00016 -0.00037 0.00005 D13 -0.00054 0.00003 0.00053 -0.00005 0.00048 -0.00006 D14 3.13827 0.00003 0.00279 -0.00048 0.00232 3.14059 D15 3.13321 0.00000 0.00620 0.00007 0.00623 3.13944 D16 -0.01116 0.00001 0.00846 -0.00036 0.00807 -0.00309 D17 -0.00015 0.00000 -0.00018 0.00032 0.00014 -0.00001 D18 3.13704 0.00005 0.00315 0.00038 0.00353 3.14058 D19 -3.13867 -0.00003 -0.00204 -0.00010 -0.00216 -3.14082 D20 -0.00147 0.00002 0.00129 -0.00005 0.00124 -0.00023 D21 1.10588 0.00001 -0.03024 -0.00065 -0.03088 1.07500 D22 -3.09850 -0.00005 -0.02786 -0.00013 -0.02799 -3.12649 D23 -1.01272 -0.00003 -0.02840 -0.00065 -0.02905 -1.04177 D24 -2.03247 0.00000 -0.03288 -0.00015 -0.03303 -2.06550 D25 0.04633 -0.00006 -0.03050 0.00036 -0.03014 0.01619 D26 2.13211 -0.00004 -0.03104 -0.00016 -0.03119 2.10092 D27 -0.08607 0.00002 0.05225 -0.00029 0.05196 -0.03411 D28 1.97264 -0.00006 0.05363 0.00010 0.05373 2.02638 D29 -2.14821 0.00011 0.05248 -0.00005 0.05243 -2.09578 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.042210 0.001800 NO RMS Displacement 0.012968 0.001200 NO Predicted change in Energy=-3.447290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890277 1.175358 -0.115677 2 6 0 -1.679685 -0.914152 0.137296 3 6 0 -0.315027 -0.977768 0.155517 4 1 0 -0.838835 2.240115 -0.246771 5 1 0 -2.498771 -1.649640 0.224314 6 1 0 0.341567 -1.819665 0.265536 7 1 0 1.135893 0.607109 -0.029048 8 7 0 -2.009714 0.437869 -0.032811 9 7 0 0.160493 0.331635 -0.003144 10 6 0 -3.414808 0.948003 -0.107949 11 1 0 -3.570573 1.414054 -1.082808 12 1 0 -4.068949 0.064033 0.013171 13 1 0 -3.574697 1.664772 0.699882 14 17 0 -4.578346 -2.136324 0.286944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247936 0.000000 3 C 2.245086 1.366262 0.000000 4 H 1.074029 3.286934 3.284963 0.000000 5 H 3.268557 1.104272 2.285801 4.255292 0.000000 6 H 3.260817 2.218527 1.073317 4.258829 2.845721 7 H 2.106128 3.204589 2.156633 2.571705 4.285778 8 N 1.343092 1.402075 2.216182 2.159821 2.159395 9 N 1.352276 2.226649 1.402080 2.168019 3.323985 10 C 2.534760 2.557032 3.658777 2.885214 2.774395 11 H 2.859424 3.238001 4.225263 2.973841 3.499078 12 H 3.369808 2.584731 3.898403 3.903401 2.333820 13 H 2.847942 3.249372 4.231407 2.951629 3.516974 14 Cl 4.973047 3.149338 4.419889 5.781177 2.136683 6 7 8 9 10 6 H 0.000000 7 H 2.570402 0.000000 8 N 3.273224 3.150159 0.000000 9 N 2.175561 1.013885 2.173008 0.000000 10 C 4.680793 4.564133 1.496720 3.629555 0.000000 11 H 5.251648 4.890030 2.119366 4.032141 1.091703 12 H 4.802568 5.233268 2.093399 4.237931 1.106333 13 H 5.259951 4.882587 2.119269 4.027796 1.091748 14 Cl 4.930139 6.346558 3.650559 5.350847 3.320065 11 12 13 14 11 H 0.000000 12 H 1.808896 0.000000 13 H 1.800239 1.810586 0.000000 14 Cl 3.936624 2.275084 3.952993 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 -2.007898 0.739200 -0.004261 2 6 0 -0.294021 -0.715357 0.005868 3 6 0 -1.454411 -1.436578 0.003039 4 1 0 -2.574889 1.651360 -0.009097 5 1 0 0.781947 -0.963758 0.008599 6 1 0 -1.614868 -2.497833 0.004215 7 1 0 -3.498407 -0.748802 -0.007419 8 7 0 -0.668812 0.635689 0.001264 9 7 0 -2.511684 -0.515730 -0.003275 10 6 0 0.307863 1.769828 0.003664 11 1 0 0.162949 2.359897 0.910656 12 1 0 1.313440 1.308678 -0.007719 13 1 0 0.147374 2.376895 -0.889435 14 17 0 2.837454 -0.380512 -0.002682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133145 1.0588535 0.8587113 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 337.5102605749 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 0.000084 0.000108 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) = -722.666199002 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054574 0.000009449 0.000009567 2 6 0.000222916 -0.000281226 -0.000020268 3 6 -0.000067334 -0.000117955 0.000039002 4 1 -0.000019754 -0.000004875 -0.000016704 5 1 -0.000096062 0.000043077 0.000031966 6 1 0.000014408 0.000009623 -0.000016862 7 1 0.000063357 -0.000016274 -0.000007702 8 7 -0.000317268 0.000238016 -0.000075857 9 7 0.000073188 0.000080742 0.000028348 10 6 0.000162313 -0.000036789 0.000112518 11 1 -0.000001569 0.000036509 -0.000005700 12 1 -0.000046791 0.000061542 -0.000062692 13 1 -0.000014754 -0.000010250 -0.000033497 14 17 0.000081926 -0.000011589 0.000017880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317268 RMS 0.000098323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355852 RMS 0.000076516 Search for a local minimum. Step number 24 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -8.83D-06 DEPred=-3.45D-06 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1604D+00 3.5749D-01 Trust test= 2.56D+00 RLast= 1.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00036 0.00403 0.01192 0.01499 0.01566 Eigenvalues --- 0.01866 0.02650 0.03318 0.04830 0.05984 Eigenvalues --- 0.06481 0.07431 0.09172 0.11394 0.13649 Eigenvalues --- 0.15705 0.15990 0.16034 0.16702 0.21279 Eigenvalues --- 0.23129 0.24509 0.31951 0.34317 0.37055 Eigenvalues --- 0.37237 0.37794 0.38013 0.38015 0.38383 Eigenvalues --- 0.38788 0.40216 0.43329 0.44008 0.59254 Eigenvalues --- 0.98790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.18252259D-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: 1.15606 0.00228 -0.02680 -0.13154 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00551765 RMS(Int)= 0.00002560 Iteration 2 RMS(Cart)= 0.00006555 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 0.00000 0.00001 0.00001 0.00001 2.02963 R2 2.53808 -0.00001 -0.00001 -0.00007 -0.00008 2.53800 R3 2.55543 0.00012 0.00001 0.00007 0.00007 2.55550 R4 2.58186 -0.00002 -0.00006 -0.00009 -0.00014 2.58172 R5 2.08677 0.00004 0.00003 0.00024 0.00027 2.08705 R6 2.64954 0.00024 -0.00008 0.00060 0.00052 2.65006 R7 2.02828 0.00000 0.00000 0.00001 0.00001 2.02829 R8 2.64955 0.00013 0.00007 0.00019 0.00026 2.64981 R9 1.91597 0.00006 -0.00002 0.00005 0.00003 1.91600 R10 2.82839 -0.00016 -0.00013 -0.00030 -0.00043 2.82796 R11 2.06302 0.00002 0.00009 0.00003 0.00012 2.06314 R12 2.09067 -0.00007 0.00027 -0.00026 0.00000 2.09067 R13 2.06310 -0.00003 0.00002 -0.00001 0.00000 2.06311 R14 4.29929 0.00000 -0.00361 0.00299 -0.00063 4.29866 A1 2.20410 -0.00003 -0.00003 -0.00019 -0.00022 2.20387 A2 2.20369 0.00001 0.00004 0.00003 0.00007 2.20376 A3 1.87540 0.00002 -0.00001 0.00016 0.00015 1.87555 A4 2.35860 0.00009 0.00017 0.00049 0.00064 2.35925 A5 1.85629 0.00002 0.00003 0.00008 0.00010 1.85639 A6 2.06829 -0.00011 -0.00016 -0.00057 -0.00074 2.06755 A7 2.27695 0.00002 0.00008 0.00015 0.00022 2.27718 A8 1.86896 -0.00001 -0.00002 -0.00003 -0.00005 1.86891 A9 2.13728 -0.00001 -0.00006 -0.00012 -0.00018 2.13710 A10 1.91856 -0.00004 0.00002 -0.00021 -0.00019 1.91836 A11 2.20459 0.00006 -0.00004 -0.00033 -0.00038 2.20421 A12 2.16004 -0.00003 0.00003 0.00055 0.00057 2.16061 A13 1.90558 0.00000 -0.00003 0.00001 -0.00002 1.90557 A14 2.18449 0.00003 0.00000 0.00017 0.00018 2.18467 A15 2.19311 -0.00003 0.00002 -0.00018 -0.00016 2.19295 A16 1.90105 0.00005 0.00012 0.00000 0.00012 1.90116 A17 1.85173 -0.00026 -0.00026 0.00051 0.00024 1.85197 A18 1.90087 0.00009 0.00003 0.00010 0.00013 1.90100 A19 1.93317 0.00008 0.00095 -0.00012 0.00083 1.93400 A20 1.93861 -0.00004 -0.00027 -0.00023 -0.00050 1.93811 A21 1.93582 0.00007 -0.00057 -0.00022 -0.00079 1.93504 A22 2.73462 -0.00036 0.00198 -0.00225 -0.00027 2.73435 D1 -3.14103 -0.00001 -0.00036 -0.00012 -0.00048 -3.14151 D2 0.00153 -0.00001 -0.00086 -0.00041 -0.00127 0.00026 D3 0.00006 0.00000 -0.00004 -0.00002 -0.00006 0.00000 D4 -3.14057 -0.00001 -0.00054 -0.00032 -0.00086 -3.14142 D5 3.14106 0.00001 0.00036 0.00014 0.00049 3.14155 D6 0.00046 0.00000 -0.00036 -0.00008 -0.00044 0.00002 D7 -0.00003 0.00001 0.00004 0.00004 0.00007 0.00005 D8 -3.14062 0.00000 -0.00068 -0.00018 -0.00086 -3.14148 D9 0.00178 0.00002 -0.00300 0.00088 -0.00213 -0.00035 D10 -3.13894 0.00002 -0.00352 0.00079 -0.00273 3.14151 D11 3.14077 0.00000 0.00051 0.00012 0.00063 3.14140 D12 0.00005 0.00000 0.00000 0.00003 0.00002 0.00007 D13 -0.00006 0.00000 0.00003 -0.00001 0.00002 -0.00004 D14 3.14059 0.00001 0.00051 0.00028 0.00079 3.14138 D15 3.13944 -0.00001 0.00285 -0.00062 0.00223 -3.14151 D16 -0.00309 -0.00001 0.00333 -0.00033 0.00300 -0.00009 D17 -0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00007 D18 3.14058 0.00001 0.00070 0.00018 0.00088 3.14146 D19 -3.14082 -0.00001 -0.00048 -0.00012 -0.00060 -3.14143 D20 -0.00023 0.00000 0.00024 0.00010 0.00034 0.00010 D21 1.07500 0.00002 -0.01414 0.00059 -0.01355 1.06145 D22 -3.12649 -0.00001 -0.01311 0.00073 -0.01238 -3.13887 D23 -1.04177 -0.00003 -0.01391 0.00081 -0.01310 -1.05487 D24 -2.06550 0.00001 -0.01471 0.00025 -0.01445 -2.07995 D25 0.01619 -0.00001 -0.01367 0.00039 -0.01328 0.00292 D26 2.10092 -0.00003 -0.01447 0.00047 -0.01400 2.08692 D27 -0.03411 0.00002 0.02502 0.00077 0.02579 -0.00832 D28 2.02638 -0.00002 0.02551 0.00100 0.02651 2.05289 D29 -2.09578 0.00003 0.02544 0.00047 0.02591 -2.06988 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018614 0.001800 NO RMS Displacement 0.005517 0.001200 NO Predicted change in Energy=-1.001698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890563 1.174719 -0.119192 2 6 0 -1.679393 -0.914066 0.141818 3 6 0 -0.314786 -0.977553 0.158637 4 1 0 -0.839471 2.238989 -0.254365 5 1 0 -2.498908 -1.649142 0.230105 6 1 0 0.342176 -1.818968 0.270199 7 1 0 1.135872 0.606720 -0.033689 8 7 0 -2.009895 0.437587 -0.032497 9 7 0 0.160465 0.331482 -0.005000 10 6 0 -3.414656 0.948098 -0.106787 11 1 0 -3.567696 1.423904 -1.077429 12 1 0 -4.069188 0.063152 0.004714 13 1 0 -3.577153 1.657091 0.707364 14 17 0 -4.578535 -2.136614 0.280574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247977 0.000000 3 C 2.245214 1.366186 0.000000 4 H 1.074036 3.286972 3.285120 0.000000 5 H 3.268482 1.104417 2.286160 4.255115 0.000000 6 H 3.260895 2.218574 1.073324 4.258929 2.846438 7 H 2.106270 3.204576 2.156692 2.571961 4.286039 8 N 1.343050 1.402349 2.216427 2.159668 2.159290 9 N 1.352312 2.226662 1.402218 2.168095 3.324216 10 C 2.534276 2.557459 3.658931 2.884399 2.774481 11 H 2.854357 3.243202 4.228035 2.963952 3.506503 12 H 3.369657 2.585513 3.899012 3.902879 2.334209 13 H 2.851954 3.245333 4.229124 2.959465 3.510208 14 Cl 4.972512 3.149429 4.420163 5.780369 2.136592 6 7 8 9 10 6 H 0.000000 7 H 2.570265 0.000000 8 N 3.273516 3.150311 0.000000 9 N 2.175590 1.013902 2.173126 0.000000 10 C 4.681085 4.563901 1.496494 3.629334 0.000000 11 H 5.255418 4.886793 2.119304 4.030221 1.091769 12 H 4.803436 5.233507 2.093389 4.238167 1.106334 13 H 5.256923 4.885187 2.119170 4.029205 1.091750 14 Cl 4.930964 6.346581 3.649991 5.350810 3.319655 11 12 13 14 11 H 0.000000 12 H 1.809468 0.000000 13 H 1.799987 1.810098 0.000000 14 Cl 3.942493 2.274753 3.946785 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 -2.007419 0.739515 -0.000393 2 6 0 -0.294216 -0.715937 0.000481 3 6 0 -1.454842 -1.436639 0.000321 4 1 0 -2.573929 1.651994 -0.000853 5 1 0 0.781953 -0.964121 0.000958 6 1 0 -1.615971 -2.497800 0.000361 7 1 0 -3.498632 -0.747986 -0.000641 8 7 0 -0.668398 0.635571 0.000061 9 7 0 -2.511812 -0.515211 -0.000283 10 6 0 0.308071 1.769591 0.000334 11 1 0 0.157264 2.366592 0.901892 12 1 0 1.313821 1.308683 -0.002199 13 1 0 0.153252 2.370248 -0.898087 14 17 0 2.837303 -0.380548 -0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133790 1.0589302 0.8587584 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 337.5108923910 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 0.000042 0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666200073 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007633 -0.000000541 0.000006466 2 6 -0.000033943 -0.000204069 -0.000011084 3 6 -0.000037078 -0.000018904 0.000020134 4 1 -0.000000320 -0.000003658 -0.000001435 5 1 -0.000007499 0.000044742 0.000015010 6 1 -0.000003384 0.000005525 -0.000007065 7 1 0.000041404 -0.000000635 0.000000429 8 7 -0.000099785 0.000120614 -0.000029422 9 7 0.000033982 0.000042765 -0.000004780 10 6 0.000043032 0.000007160 -0.000005044 11 1 0.000018354 -0.000009877 0.000011745 12 1 -0.000030208 0.000067443 -0.000003658 13 1 -0.000013784 -0.000026350 -0.000000021 14 17 0.000081596 -0.000024215 0.000008724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204069 RMS 0.000047263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367249 RMS 0.000071768 Search for a local minimum. Step number 25 out of a maximum of 75 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 17 18 19 20 21 22 23 24 25 DE= -1.07D-06 DEPred=-1.00D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 2.1604D+00 1.6878D-01 Trust test= 1.07D+00 RLast= 5.63D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00034 0.00414 0.01202 0.01498 0.01566 Eigenvalues --- 0.01846 0.02451 0.03046 0.04842 0.05999 Eigenvalues --- 0.06485 0.07404 0.08948 0.11202 0.14004 Eigenvalues --- 0.15504 0.15985 0.16027 0.16412 0.20902 Eigenvalues --- 0.23516 0.24398 0.32072 0.34192 0.36927 Eigenvalues --- 0.37247 0.37634 0.38013 0.38016 0.38377 Eigenvalues --- 0.38760 0.39884 0.42359 0.43863 0.57766 Eigenvalues --- 0.93546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.32305793D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.63027 -0.50220 -0.39710 0.26903 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121210 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02963 0.00000 0.00001 0.00000 0.00000 2.02964 R2 2.53800 0.00002 0.00000 0.00001 0.00002 2.53801 R3 2.55550 0.00004 0.00001 -0.00001 0.00001 2.55551 R4 2.58172 0.00000 -0.00014 0.00002 -0.00012 2.58160 R5 2.08705 -0.00002 0.00027 -0.00012 0.00014 2.08719 R6 2.65006 0.00010 0.00056 -0.00006 0.00050 2.65055 R7 2.02829 -0.00001 0.00000 -0.00001 -0.00001 2.02828 R8 2.64981 0.00007 0.00028 -0.00003 0.00025 2.65006 R9 1.91600 0.00004 0.00006 0.00001 0.00007 1.91607 R10 2.82796 -0.00009 -0.00041 0.00003 -0.00038 2.82758 R11 2.06314 -0.00002 0.00007 -0.00007 0.00000 2.06314 R12 2.09067 -0.00006 -0.00017 0.00008 -0.00009 2.09058 R13 2.06311 -0.00002 -0.00002 0.00001 0.00000 2.06310 R14 4.29866 0.00001 0.00213 0.00049 0.00262 4.30129 A1 2.20387 0.00000 -0.00017 0.00006 -0.00011 2.20377 A2 2.20376 0.00000 0.00003 -0.00004 -0.00001 2.20375 A3 1.87555 -0.00001 0.00014 -0.00002 0.00012 1.87567 A4 2.35925 0.00005 0.00065 -0.00012 0.00054 2.35979 A5 1.85639 -0.00003 -0.00005 -0.00008 -0.00013 1.85626 A6 2.06755 -0.00002 -0.00063 0.00020 -0.00042 2.06713 A7 2.27718 -0.00001 0.00007 -0.00009 -0.00001 2.27716 A8 1.86891 0.00003 0.00010 0.00007 0.00017 1.86908 A9 2.13710 -0.00002 -0.00017 0.00002 -0.00015 2.13695 A10 1.91836 0.00002 -0.00011 0.00007 -0.00005 1.91832 A11 2.20421 0.00013 -0.00041 0.00023 -0.00017 2.20404 A12 2.16061 -0.00015 0.00052 -0.00030 0.00022 2.16083 A13 1.90557 -0.00001 -0.00008 -0.00003 -0.00011 1.90545 A14 2.18467 0.00002 0.00020 -0.00001 0.00018 2.18485 A15 2.19295 -0.00001 -0.00012 0.00004 -0.00007 2.19288 A16 1.90116 0.00005 0.00007 -0.00005 0.00001 1.90118 A17 1.85197 -0.00030 0.00038 -0.00012 0.00026 1.85223 A18 1.90100 0.00009 0.00006 -0.00001 0.00005 1.90105 A19 1.93400 0.00010 0.00012 0.00021 0.00033 1.93433 A20 1.93811 -0.00001 -0.00037 0.00019 -0.00018 1.93793 A21 1.93504 0.00006 -0.00021 -0.00023 -0.00045 1.93459 A22 2.73435 -0.00037 -0.00201 -0.00063 -0.00264 2.73171 D1 -3.14151 0.00000 -0.00042 0.00013 -0.00028 3.14139 D2 0.00026 0.00000 -0.00075 0.00028 -0.00047 -0.00021 D3 0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00007 D4 -3.14142 0.00000 -0.00037 0.00012 -0.00025 3.14151 D5 3.14155 0.00000 0.00037 -0.00015 0.00022 -3.14141 D6 0.00002 0.00000 -0.00014 0.00005 -0.00008 -0.00007 D7 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00005 D8 -3.14148 0.00000 -0.00052 0.00022 -0.00030 3.14140 D9 -0.00035 0.00001 0.00058 -0.00006 0.00052 0.00017 D10 3.14151 0.00001 0.00017 -0.00006 0.00011 -3.14156 D11 3.14140 0.00000 0.00034 -0.00003 0.00031 -3.14148 D12 0.00007 0.00000 -0.00008 -0.00002 -0.00010 -0.00003 D13 -0.00004 0.00000 0.00007 0.00003 0.00010 0.00006 D14 3.14138 0.00000 0.00040 -0.00011 0.00028 -3.14152 D15 -3.14151 -0.00001 -0.00013 0.00006 -0.00006 -3.14158 D16 -0.00009 -0.00001 0.00019 -0.00008 0.00012 0.00003 D17 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00001 D18 3.14146 0.00000 0.00056 -0.00020 0.00037 -3.14136 D19 -3.14143 0.00000 -0.00032 0.00001 -0.00031 3.14145 D20 0.00010 0.00000 0.00019 -0.00019 0.00000 0.00010 D21 1.06145 0.00003 -0.00142 -0.00015 -0.00156 1.05989 D22 -3.13887 0.00001 -0.00103 0.00000 -0.00102 -3.13990 D23 -1.05487 -0.00004 -0.00104 -0.00034 -0.00138 -1.05625 D24 -2.07995 0.00003 -0.00179 0.00002 -0.00177 -2.08172 D25 0.00292 0.00001 -0.00140 0.00017 -0.00123 0.00168 D26 2.08692 -0.00004 -0.00141 -0.00018 -0.00159 2.08533 D27 -0.00832 0.00001 0.00335 -0.00012 0.00323 -0.00509 D28 2.05289 -0.00005 0.00372 -0.00015 0.00357 2.05646 D29 -2.06988 0.00005 0.00317 0.00008 0.00325 -2.06662 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-3.705584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890769 1.174552 -0.119484 2 6 0 -1.679878 -0.914264 0.142049 3 6 0 -0.315336 -0.977749 0.159021 4 1 0 -0.839587 2.238756 -0.255161 5 1 0 -2.499864 -1.648907 0.230523 6 1 0 0.341599 -1.819180 0.270584 7 1 0 1.135718 0.606244 -0.033941 8 7 0 -2.010248 0.437648 -0.032635 9 7 0 0.160202 0.331278 -0.004988 10 6 0 -3.414633 0.948608 -0.106881 11 1 0 -3.567084 1.425797 -1.076933 12 1 0 -4.069687 0.063983 0.003628 13 1 0 -3.577304 1.656671 0.708041 14 17 0 -4.574858 -2.138038 0.280628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248165 0.000000 3 C 2.245238 1.366124 0.000000 4 H 1.074038 3.287157 3.285163 0.000000 5 H 3.268580 1.104493 2.286423 4.255154 0.000000 6 H 3.260877 2.218505 1.073320 4.258927 2.846842 7 H 2.106405 3.204762 2.156809 2.572133 4.286386 8 N 1.343058 1.402613 2.216485 2.159619 2.159325 9 N 1.352316 2.226856 1.402351 2.168095 3.324537 10 C 2.533989 2.557661 3.658853 2.883979 2.774477 11 H 2.853506 3.243971 4.228296 2.962339 3.507450 12 H 3.369576 2.585984 3.899296 3.902583 2.334484 13 H 2.852141 3.245039 4.228715 2.960013 3.509379 14 Cl 4.970499 3.146066 4.416400 5.778896 2.132453 6 7 8 9 10 6 H 0.000000 7 H 2.570222 0.000000 8 N 3.273591 3.150480 0.000000 9 N 2.175619 1.013941 2.173230 0.000000 10 C 4.681069 4.563795 1.496293 3.629177 0.000000 11 H 5.255805 4.886292 2.119136 4.029851 1.091766 12 H 4.803854 5.233708 2.093378 4.238334 1.106285 13 H 5.256492 4.885336 2.119029 4.029147 1.091748 14 Cl 4.926796 6.343557 3.648221 5.347886 3.320190 11 12 13 14 11 H 0.000000 12 H 1.809629 0.000000 13 H 1.799872 1.809777 0.000000 14 Cl 3.944553 2.276142 3.946848 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 -2.007256 0.738639 -0.000176 2 6 0 -0.292615 -0.715408 0.000321 3 6 0 -1.452608 -1.437012 0.000101 4 1 0 -2.574561 1.650627 -0.000219 5 1 0 0.783963 -0.962160 0.000570 6 1 0 -1.612865 -2.498300 0.000259 7 1 0 -3.497186 -0.750337 -0.000245 8 7 0 -0.668125 0.636004 0.000093 9 7 0 -2.510572 -0.516524 -0.000220 10 6 0 0.306905 1.770996 0.000133 11 1 0 0.154485 2.368819 0.900870 12 1 0 1.313262 1.311528 -0.001421 13 1 0 0.152245 2.370625 -0.899000 14 17 0 2.835587 -0.380615 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4097727 1.0601626 0.8594312 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 337.5590663470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000006 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666200306 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021081 0.000006024 -0.000000796 2 6 0.000000561 0.000034648 -0.000008277 3 6 0.000022324 0.000023023 -0.000011485 4 1 0.000007389 0.000000342 0.000006988 5 1 0.000034931 -0.000023252 0.000012498 6 1 -0.000002929 0.000001003 0.000004908 7 1 0.000001554 0.000006967 0.000005352 8 7 0.000053275 -0.000013435 -0.000005019 9 7 -0.000008462 -0.000014182 -0.000010184 10 6 -0.000044800 0.000023611 0.000007949 11 1 -0.000000550 -0.000024344 0.000004477 12 1 0.000021101 0.000053027 -0.000025284 13 1 -0.000008121 -0.000012601 0.000007230 14 17 -0.000097354 -0.000060829 0.000011642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097354 RMS 0.000026364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348008 RMS 0.000072832 Search for a local minimum. Step number 26 out of a maximum of 75 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 17 18 19 20 21 22 23 24 25 26 DE= -2.32D-07 DEPred=-3.71D-07 R= 6.26D-01 Trust test= 6.26D-01 RLast= 7.94D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00017 0.00386 0.01224 0.01499 0.01574 Eigenvalues --- 0.01858 0.02300 0.02908 0.04828 0.05980 Eigenvalues --- 0.06844 0.07742 0.09102 0.11496 0.14106 Eigenvalues --- 0.15568 0.15960 0.16015 0.16348 0.21794 Eigenvalues --- 0.23596 0.24356 0.31998 0.35476 0.36983 Eigenvalues --- 0.37215 0.37859 0.38015 0.38019 0.38358 Eigenvalues --- 0.38578 0.39376 0.42320 0.44071 0.57071 Eigenvalues --- 1.24090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.03603615D-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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52552 1.43434 -1.11272 0.01281 0.14006 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073225 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R2 2.53801 0.00004 -0.00008 0.00011 0.00003 2.53804 R3 2.55551 -0.00002 0.00004 -0.00009 -0.00006 2.55545 R4 2.58160 0.00002 0.00000 0.00001 0.00001 2.58161 R5 2.08719 -0.00001 0.00009 -0.00009 -0.00001 2.08718 R6 2.65055 0.00001 0.00020 -0.00018 0.00003 2.65058 R7 2.02828 0.00000 0.00001 -0.00002 -0.00001 2.02827 R8 2.65006 -0.00003 -0.00001 0.00000 -0.00001 2.65005 R9 1.91607 0.00000 -0.00002 0.00002 0.00001 1.91608 R10 2.82758 0.00011 0.00000 0.00007 0.00007 2.82766 R11 2.06314 -0.00001 0.00001 -0.00003 -0.00003 2.06311 R12 2.09058 0.00005 -0.00013 0.00003 -0.00010 2.09048 R13 2.06310 0.00000 0.00001 -0.00001 0.00000 2.06310 R14 4.30129 0.00008 0.00054 0.00032 0.00087 4.30215 A1 2.20377 -0.00001 -0.00008 0.00012 0.00004 2.20381 A2 2.20375 -0.00002 0.00002 -0.00007 -0.00005 2.20370 A3 1.87567 0.00003 0.00006 -0.00006 0.00001 1.87568 A4 2.35979 -0.00004 0.00004 -0.00009 -0.00005 2.35974 A5 1.85626 0.00000 0.00013 -0.00022 -0.00009 1.85617 A6 2.06713 0.00004 -0.00019 0.00032 0.00014 2.06727 A7 2.27716 -0.00001 0.00014 -0.00019 -0.00004 2.27712 A8 1.86908 0.00001 -0.00013 0.00021 0.00008 1.86916 A9 2.13695 0.00000 -0.00002 -0.00003 -0.00004 2.13691 A10 1.91832 -0.00004 -0.00015 0.00018 0.00003 1.91835 A11 2.20404 -0.00011 -0.00010 0.00012 0.00002 2.20405 A12 2.16083 0.00015 0.00025 -0.00030 -0.00005 2.16078 A13 1.90545 0.00000 0.00008 -0.00011 -0.00003 1.90542 A14 2.18485 0.00000 0.00003 -0.00003 0.00000 2.18485 A15 2.19288 0.00001 -0.00011 0.00015 0.00004 2.19291 A16 1.90118 -0.00008 -0.00001 -0.00004 -0.00005 1.90112 A17 1.85223 0.00034 0.00025 -0.00017 0.00008 1.85230 A18 1.90105 -0.00007 0.00008 -0.00007 0.00001 1.90106 A19 1.93433 -0.00010 -0.00006 0.00014 0.00008 1.93441 A20 1.93793 0.00003 -0.00003 0.00015 0.00012 1.93805 A21 1.93459 -0.00010 -0.00020 -0.00003 -0.00023 1.93436 A22 2.73171 0.00035 0.00000 0.00019 0.00018 2.73189 D1 3.14139 0.00000 0.00016 -0.00007 0.00008 3.14148 D2 -0.00021 0.00000 -0.00001 0.00015 0.00014 -0.00007 D3 -0.00007 0.00000 0.00006 -0.00005 0.00002 -0.00006 D4 3.14151 0.00000 -0.00011 0.00018 0.00007 3.14158 D5 -3.14141 0.00000 -0.00009 0.00001 -0.00008 -3.14149 D6 -0.00007 0.00000 -0.00006 0.00008 0.00002 -0.00004 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 3.14140 0.00000 0.00003 0.00006 0.00009 3.14149 D9 0.00017 0.00000 -0.00020 0.00013 -0.00007 0.00010 D10 -3.14156 0.00001 -0.00004 0.00000 -0.00004 3.14159 D11 -3.14148 0.00000 -0.00005 0.00003 -0.00002 -3.14150 D12 -0.00003 0.00000 0.00010 -0.00009 0.00001 -0.00002 D13 0.00006 0.00000 -0.00010 0.00009 -0.00002 0.00004 D14 -3.14152 0.00000 0.00006 -0.00013 -0.00007 -3.14159 D15 -3.14158 -0.00001 0.00000 0.00001 0.00002 -3.14156 D16 0.00003 0.00000 0.00017 -0.00021 -0.00003 0.00000 D17 -0.00001 0.00000 -0.00007 0.00007 0.00000 -0.00002 D18 -3.14136 0.00000 -0.00010 0.00000 -0.00010 -3.14146 D19 3.14145 0.00000 0.00007 -0.00005 0.00003 3.14148 D20 0.00010 0.00000 0.00004 -0.00012 -0.00007 0.00003 D21 1.05989 -0.00003 -0.00178 -0.00011 -0.00189 1.05800 D22 -3.13990 0.00000 -0.00172 -0.00007 -0.00179 3.14150 D23 -1.05625 0.00003 -0.00178 -0.00023 -0.00201 -1.05826 D24 -2.08172 -0.00003 -0.00197 0.00014 -0.00183 -2.08355 D25 0.00168 0.00000 -0.00191 0.00019 -0.00172 -0.00004 D26 2.08533 0.00003 -0.00198 0.00003 -0.00195 2.08338 D27 -0.00509 0.00001 0.00510 -0.00003 0.00507 -0.00002 D28 2.05646 0.00005 0.00519 -0.00011 0.00509 2.06154 D29 -2.06662 -0.00005 0.00496 0.00017 0.00513 -2.06149 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.575920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890691 1.174536 -0.119855 2 6 0 -1.679856 -0.914216 0.142458 3 6 0 -0.315306 -0.977646 0.159229 4 1 0 -0.839468 2.238704 -0.255808 5 1 0 -2.499760 -1.648904 0.231269 6 1 0 0.341640 -1.819038 0.270977 7 1 0 1.135781 0.606265 -0.034366 8 7 0 -2.010184 0.437670 -0.032616 9 7 0 0.160263 0.331304 -0.005259 10 6 0 -3.414617 0.948608 -0.106897 11 1 0 -3.566537 1.427130 -1.076361 12 1 0 -4.069678 0.063870 0.002112 13 1 0 -3.577844 1.655414 0.709001 14 17 0 -4.575472 -2.138299 0.280568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248216 0.000000 3 C 2.245182 1.366127 0.000000 4 H 1.074039 3.287214 3.285104 0.000000 5 H 3.268671 1.104489 2.286399 4.255269 0.000000 6 H 3.260810 2.218483 1.073316 4.258849 2.846766 7 H 2.106378 3.204831 2.156827 2.572062 4.286433 8 N 1.343074 1.402627 2.216424 2.159656 2.159424 9 N 1.352287 2.226922 1.402345 2.168044 3.324589 10 C 2.534051 2.557672 3.658826 2.884080 2.774598 11 H 2.852868 3.244531 4.228491 2.961227 3.508546 12 H 3.369631 2.586039 3.899327 3.902651 2.334684 13 H 2.852900 3.244430 4.228405 2.961383 3.508420 14 Cl 4.971200 3.146751 4.417110 5.779583 2.133194 6 7 8 9 10 6 H 0.000000 7 H 2.570212 0.000000 8 N 3.273527 3.150480 0.000000 9 N 2.175586 1.013945 2.173225 0.000000 10 C 4.681039 4.563834 1.496331 3.629210 0.000000 11 H 5.256118 4.885833 2.119120 4.029533 1.091752 12 H 4.803890 5.233768 2.093430 4.238394 1.106232 13 H 5.256048 4.885854 2.119069 4.029502 1.091745 14 Cl 4.927475 6.344306 3.648891 5.348628 3.320649 11 12 13 14 11 H 0.000000 12 H 1.809622 0.000000 13 H 1.799933 1.809587 0.000000 14 Cl 3.946073 2.276601 3.946020 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 -2.007482 0.738596 0.000054 2 6 0 -0.292772 -0.715449 -0.000056 3 6 0 -1.452806 -1.436991 -0.000042 4 1 0 -2.574826 1.650561 0.000190 5 1 0 0.783776 -0.962312 -0.000088 6 1 0 -1.613076 -2.498274 0.000024 7 1 0 -3.497413 -0.750343 0.000141 8 7 0 -0.668335 0.635964 -0.000030 9 7 0 -2.510792 -0.516537 0.000013 10 6 0 0.306739 1.770969 -0.000038 11 1 0 0.153220 2.369705 0.899889 12 1 0 1.313075 1.311582 -0.000024 13 1 0 0.153246 2.369583 -0.900043 14 17 0 2.836107 -0.380543 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099589 1.0598450 0.8592299 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 337.5408809628 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000008 -0.000014 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) = -722.666200461 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011363 0.000015149 0.000000702 2 6 0.000014581 0.000060495 -0.000001056 3 6 0.000041630 -0.000010654 -0.000002731 4 1 -0.000000172 -0.000000765 0.000003529 5 1 0.000020313 -0.000011832 0.000000557 6 1 -0.000000473 -0.000003065 0.000004210 7 1 -0.000001213 0.000000485 0.000002545 8 7 0.000017800 -0.000011951 -0.000007581 9 7 -0.000011503 -0.000033708 -0.000004442 10 6 -0.000018165 0.000027898 0.000000617 11 1 -0.000001978 -0.000010709 0.000003112 12 1 0.000010859 0.000016997 -0.000005115 13 1 -0.000006418 -0.000004814 0.000001301 14 17 -0.000053897 -0.000033526 0.000004354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060495 RMS 0.000018437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192493 RMS 0.000039867 Search for a local minimum. Step number 27 out of a maximum of 75 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 18 19 20 21 22 23 24 25 26 27 DE= -1.55D-07 DEPred=-1.58D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 9.99D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00022 0.00391 0.01199 0.01498 0.01563 Eigenvalues --- 0.01805 0.02022 0.02830 0.04799 0.05893 Eigenvalues --- 0.06656 0.07135 0.09113 0.11438 0.13856 Eigenvalues --- 0.15063 0.15919 0.16026 0.16090 0.21181 Eigenvalues --- 0.24190 0.25026 0.31071 0.34809 0.36925 Eigenvalues --- 0.37106 0.37790 0.38005 0.38018 0.38254 Eigenvalues --- 0.38400 0.39179 0.41879 0.44937 0.57112 Eigenvalues --- 1.36269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.34936463D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64099 -0.71073 -0.00612 0.07587 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026186 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R2 2.53804 0.00000 0.00002 -0.00005 -0.00003 2.53802 R3 2.55545 0.00002 -0.00004 0.00010 0.00006 2.55551 R4 2.58161 0.00002 0.00002 0.00003 0.00005 2.58166 R5 2.08718 -0.00001 -0.00004 -0.00001 -0.00004 2.08714 R6 2.65058 0.00000 -0.00006 0.00001 -0.00004 2.65054 R7 2.02827 0.00000 -0.00001 0.00001 0.00001 2.02828 R8 2.65005 -0.00003 -0.00004 -0.00003 -0.00008 2.64997 R9 1.91608 0.00000 0.00000 0.00000 0.00000 1.91607 R10 2.82766 0.00006 0.00011 0.00002 0.00013 2.82779 R11 2.06311 -0.00001 -0.00003 0.00000 -0.00003 2.06308 R12 2.09048 0.00004 -0.00006 0.00003 -0.00003 2.09045 R13 2.06310 0.00000 0.00000 -0.00001 -0.00001 2.06309 R14 4.30215 0.00005 0.00042 0.00017 0.00059 4.30275 A1 2.20381 -0.00001 0.00005 -0.00004 0.00001 2.20382 A2 2.20370 -0.00001 -0.00003 0.00004 0.00000 2.20371 A3 1.87568 0.00001 -0.00002 0.00000 -0.00002 1.87566 A4 2.35974 -0.00004 -0.00012 -0.00009 -0.00021 2.35953 A5 1.85617 0.00003 -0.00006 0.00017 0.00011 1.85629 A6 2.06727 0.00001 0.00018 -0.00008 0.00010 2.06737 A7 2.27712 0.00001 -0.00004 0.00008 0.00003 2.27715 A8 1.86916 -0.00002 0.00005 -0.00016 -0.00012 1.86904 A9 2.13691 0.00001 0.00000 0.00009 0.00009 2.13699 A10 1.91835 -0.00003 0.00004 -0.00010 -0.00006 1.91829 A11 2.20405 -0.00006 0.00005 0.00001 0.00006 2.20412 A12 2.16078 0.00009 -0.00009 0.00009 0.00000 2.16078 A13 1.90542 0.00001 -0.00001 0.00009 0.00008 1.90550 A14 2.18485 -0.00001 -0.00003 -0.00002 -0.00005 2.18480 A15 2.19291 0.00000 0.00004 -0.00007 -0.00003 2.19288 A16 1.90112 -0.00004 -0.00004 0.00002 -0.00002 1.90110 A17 1.85230 0.00017 0.00001 -0.00002 -0.00001 1.85229 A18 1.90106 -0.00003 -0.00001 0.00006 0.00005 1.90111 A19 1.93441 -0.00005 -0.00004 -0.00002 -0.00005 1.93435 A20 1.93805 0.00001 0.00013 -0.00002 0.00011 1.93816 A21 1.93436 -0.00005 -0.00006 -0.00002 -0.00008 1.93428 A22 2.73189 0.00019 0.00032 0.00007 0.00039 2.73228 D1 3.14148 0.00000 0.00011 0.00007 0.00018 -3.14153 D2 -0.00007 0.00000 0.00022 -0.00007 0.00015 0.00008 D3 -0.00006 0.00000 0.00002 0.00003 0.00005 0.00000 D4 3.14158 0.00000 0.00013 -0.00011 0.00002 -3.14158 D5 -3.14149 0.00000 -0.00010 -0.00006 -0.00016 3.14154 D6 -0.00004 0.00000 0.00006 -0.00002 0.00004 0.00000 D7 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D8 3.14149 0.00000 0.00014 0.00003 0.00017 -3.14152 D9 0.00010 0.00000 0.00008 -0.00010 -0.00002 0.00008 D10 3.14159 0.00000 0.00017 -0.00005 0.00013 -3.14147 D11 -3.14150 0.00000 -0.00008 -0.00004 -0.00012 3.14157 D12 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 D13 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 D14 -3.14159 0.00000 -0.00013 0.00010 -0.00002 3.14157 D15 -3.14156 0.00000 -0.00015 0.00002 -0.00013 3.14150 D16 0.00000 0.00000 -0.00026 0.00015 -0.00010 -0.00011 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -3.14146 0.00000 -0.00016 -0.00004 -0.00020 3.14152 D19 3.14148 0.00000 0.00008 0.00005 0.00013 -3.14158 D20 0.00003 0.00000 -0.00007 0.00001 -0.00007 -0.00004 D21 1.05800 -0.00001 -0.00008 0.00012 0.00004 1.05804 D22 3.14150 0.00000 -0.00013 0.00010 -0.00004 3.14147 D23 -1.05826 0.00002 -0.00020 0.00009 -0.00011 -1.05837 D24 -2.08355 -0.00001 0.00005 -0.00003 0.00001 -2.08354 D25 -0.00004 0.00000 -0.00001 -0.00006 -0.00007 -0.00011 D26 2.08338 0.00001 -0.00008 -0.00006 -0.00014 2.08324 D27 -0.00002 0.00000 0.00107 0.00003 0.00109 0.00107 D28 2.06154 0.00003 0.00100 0.00003 0.00103 2.06257 D29 -2.06149 -0.00003 0.00110 -0.00002 0.00108 -2.06041 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-6.652035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3523 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3661 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4023 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0139 -DE/DX = 0.0 ! ! R10 R(8,10) 1.4963 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1062 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0917 -DE/DX = 0.0 ! ! R14 R(12,14) 2.2766 -DE/DX = 0.0 ! ! A1 A(4,1,8) 126.2688 -DE/DX = 0.0 ! ! A2 A(4,1,9) 126.2629 -DE/DX = 0.0 ! ! A3 A(8,1,9) 107.4683 -DE/DX = 0.0 ! ! A4 A(3,2,5) 135.2031 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.3508 -DE/DX = 0.0 ! ! A6 A(5,2,8) 118.4461 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.4693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.0949 -DE/DX = 0.0 ! ! A9 A(6,3,9) 122.4358 -DE/DX = 0.0 ! ! A10 A(1,8,2) 109.9134 -DE/DX = 0.0 ! ! A11 A(1,8,10) 126.283 -DE/DX = -0.0001 ! ! A12 A(2,8,10) 123.8035 -DE/DX = 0.0001 ! ! A13 A(1,9,3) 109.1726 -DE/DX = 0.0 ! ! A14 A(1,9,7) 125.1826 -DE/DX = 0.0 ! ! A15 A(3,9,7) 125.6448 -DE/DX = 0.0 ! ! A16 A(8,10,11) 108.9263 -DE/DX = 0.0 ! ! A17 A(8,10,12) 106.1291 -DE/DX = 0.0002 ! ! A18 A(8,10,13) 108.9228 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.8333 -DE/DX = -0.0001 ! ! A20 A(11,10,13) 111.0422 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.8306 -DE/DX = -0.0001 ! ! A22 A(10,12,14) 156.5259 -DE/DX = 0.0002 ! ! D1 D(4,1,8,2) -180.0065 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) -0.0041 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -0.0032 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) -180.0007 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 180.006 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) -0.0024 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) 0.0026 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -180.0058 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) 0.0059 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -180.0004 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) 180.0054 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(3,2,8,1) 0.0025 -DE/DX = 0.0 ! ! D14 D(3,2,8,10) 180.0001 -DE/DX = 0.0 ! ! D15 D(5,2,8,1) 180.0022 -DE/DX = 0.0 ! ! D16 D(5,2,8,10) -0.0002 -DE/DX = 0.0 ! ! D17 D(2,3,9,1) -0.001 -DE/DX = 0.0 ! ! D18 D(2,3,9,7) 180.0074 -DE/DX = 0.0 ! ! D19 D(6,3,9,1) -180.0067 -DE/DX = 0.0 ! ! D20 D(6,3,9,7) 0.0017 -DE/DX = 0.0 ! ! D21 D(1,8,10,11) 60.6187 -DE/DX = 0.0 ! ! D22 D(1,8,10,12) 179.9949 -DE/DX = 0.0 ! ! D23 D(1,8,10,13) -60.634 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) -119.3785 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) -0.0023 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) 119.3688 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) -0.0013 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 118.1178 -DE/DX = 0.0 ! ! D29 D(13,10,12,14) -118.1147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890691 1.174536 -0.119855 2 6 0 -1.679856 -0.914216 0.142458 3 6 0 -0.315306 -0.977646 0.159229 4 1 0 -0.839468 2.238704 -0.255808 5 1 0 -2.499760 -1.648904 0.231269 6 1 0 0.341640 -1.819038 0.270977 7 1 0 1.135781 0.606265 -0.034366 8 7 0 -2.010184 0.437670 -0.032616 9 7 0 0.160263 0.331304 -0.005259 10 6 0 -3.414617 0.948608 -0.106897 11 1 0 -3.566537 1.427130 -1.076361 12 1 0 -4.069678 0.063870 0.002112 13 1 0 -3.577844 1.655414 0.709001 14 17 0 -4.575472 -2.138299 0.280568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248216 0.000000 3 C 2.245182 1.366127 0.000000 4 H 1.074039 3.287214 3.285104 0.000000 5 H 3.268671 1.104489 2.286399 4.255269 0.000000 6 H 3.260810 2.218483 1.073316 4.258849 2.846766 7 H 2.106378 3.204831 2.156827 2.572062 4.286433 8 N 1.343074 1.402627 2.216424 2.159656 2.159424 9 N 1.352287 2.226922 1.402345 2.168044 3.324589 10 C 2.534051 2.557672 3.658826 2.884080 2.774598 11 H 2.852868 3.244531 4.228491 2.961227 3.508546 12 H 3.369631 2.586039 3.899327 3.902651 2.334684 13 H 2.852900 3.244430 4.228405 2.961383 3.508420 14 Cl 4.971200 3.146751 4.417110 5.779583 2.133194 6 7 8 9 10 6 H 0.000000 7 H 2.570212 0.000000 8 N 3.273527 3.150480 0.000000 9 N 2.175586 1.013945 2.173225 0.000000 10 C 4.681039 4.563834 1.496331 3.629210 0.000000 11 H 5.256118 4.885833 2.119120 4.029533 1.091752 12 H 4.803890 5.233768 2.093430 4.238394 1.106232 13 H 5.256048 4.885854 2.119069 4.029502 1.091745 14 Cl 4.927475 6.344306 3.648891 5.348628 3.320649 11 12 13 14 11 H 0.000000 12 H 1.809622 0.000000 13 H 1.799933 1.809587 0.000000 14 Cl 3.946073 2.276601 3.946020 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 -2.007482 0.738596 0.000054 2 6 0 -0.292772 -0.715449 -0.000056 3 6 0 -1.452806 -1.436991 -0.000042 4 1 0 -2.574826 1.650561 0.000190 5 1 0 0.783776 -0.962312 -0.000088 6 1 0 -1.613076 -2.498274 0.000024 7 1 0 -3.497413 -0.750343 0.000141 8 7 0 -0.668335 0.635964 -0.000030 9 7 0 -2.510792 -0.516537 0.000013 10 6 0 0.306739 1.770969 -0.000038 11 1 0 0.153220 2.369705 0.899889 12 1 0 1.313075 1.311582 -0.000024 13 1 0 0.153246 2.369583 -0.900043 14 17 0 2.836107 -0.380543 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099589 1.0598450 0.8592299 ********************************************************************** 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 -- -100.62816 -14.40175 -14.39291 -10.28268 -10.22303 Alpha occ. eigenvalues -- -10.20044 -10.17710 -9.19247 -6.95977 -6.95904 Alpha occ. eigenvalues -- -6.95792 -1.11932 -0.98747 -0.83485 -0.77889 Alpha occ. eigenvalues -- -0.69263 -0.66313 -0.64068 -0.61589 -0.54139 Alpha occ. eigenvalues -- -0.53083 -0.52183 -0.48606 -0.46593 -0.45651 Alpha occ. eigenvalues -- -0.41570 -0.35768 -0.30553 -0.16350 -0.16134 Alpha occ. eigenvalues -- -0.15670 Alpha virt. eigenvalues -- -0.06292 -0.00049 0.02990 0.07739 0.10692 Alpha virt. eigenvalues -- 0.12048 0.13888 0.15514 0.16973 0.17104 Alpha virt. eigenvalues -- 0.24724 0.25330 0.31928 0.32648 0.41267 Alpha virt. eigenvalues -- 0.58627 0.60111 0.61000 0.65313 0.65646 Alpha virt. eigenvalues -- 0.67069 0.68176 0.70146 0.73212 0.76327 Alpha virt. eigenvalues -- 0.76452 0.77889 0.80171 0.83207 0.90004 Alpha virt. eigenvalues -- 0.95108 0.97435 0.99632 1.02053 1.03046 Alpha virt. eigenvalues -- 1.04741 1.09560 1.13773 1.17795 1.20576 Alpha virt. eigenvalues -- 1.28141 1.31689 1.47671 1.58751 1.66299 Alpha virt. eigenvalues -- 1.73984 1.79191 1.89056 2.60559 2.67583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818570 -0.135678 -0.129485 0.370804 0.000742 0.002413 2 C -0.135678 5.183906 0.532726 0.002234 0.224128 -0.024984 3 C -0.129485 0.532726 5.035306 0.002234 -0.009333 0.381962 4 H 0.370804 0.002234 0.002234 0.393933 -0.000009 -0.000023 5 H 0.000742 0.224128 -0.009333 -0.000009 0.354478 -0.000455 6 H 0.002413 -0.024984 0.381962 -0.000023 -0.000455 0.409837 7 H -0.024148 0.003009 -0.015861 -0.000851 -0.000001 -0.000752 8 N 0.356241 0.273476 -0.056289 -0.027690 -0.024015 0.002787 9 N 0.338287 -0.041142 0.234177 -0.029388 0.001549 -0.032026 10 C -0.042065 -0.037308 0.003375 0.000847 0.000154 -0.000032 11 H -0.002551 0.001132 -0.000111 0.000420 0.000092 0.000001 12 H 0.001340 0.002664 0.000613 0.000010 -0.003676 0.000002 13 H -0.002551 0.001132 -0.000111 0.000420 0.000092 0.000001 14 Cl -0.000211 -0.055288 0.001360 0.000002 0.107059 0.000046 7 8 9 10 11 12 1 C -0.024148 0.356241 0.338287 -0.042065 -0.002551 0.001340 2 C 0.003009 0.273476 -0.041142 -0.037308 0.001132 0.002664 3 C -0.015861 -0.056289 0.234177 0.003375 -0.000111 0.000613 4 H -0.000851 -0.027690 -0.029388 0.000847 0.000420 0.000010 5 H -0.000001 -0.024015 0.001549 0.000154 0.000092 -0.003676 6 H -0.000752 0.002787 -0.032026 -0.000032 0.000001 0.000002 7 H 0.340167 0.002776 0.330868 -0.000023 0.000000 0.000001 8 N 0.002776 7.118193 -0.087371 0.187828 -0.031817 -0.019582 9 N 0.330868 -0.087371 6.994459 0.001864 0.000033 -0.000066 10 C -0.000023 0.187828 0.001864 5.399480 0.356242 0.258920 11 H 0.000000 -0.031817 0.000033 0.356242 0.493664 -0.012655 12 H 0.000001 -0.019582 -0.000066 0.258920 -0.012655 0.360424 13 H 0.000000 -0.031821 0.000033 0.356240 -0.030543 -0.012658 14 Cl 0.000001 -0.001963 -0.000012 -0.040608 0.000655 0.081133 13 14 1 C -0.002551 -0.000211 2 C 0.001132 -0.055288 3 C -0.000111 0.001360 4 H 0.000420 0.000002 5 H 0.000092 0.107059 6 H 0.000001 0.000046 7 H 0.000000 0.000001 8 N -0.031821 -0.001963 9 N 0.000033 -0.000012 10 C 0.356240 -0.040608 11 H -0.030543 0.000655 12 H -0.012658 0.081133 13 H 0.493665 0.000656 14 Cl 0.000656 17.684661 Mulliken charges: 1 1 C 0.448293 2 C 0.069993 3 C 0.019437 4 H 0.287057 5 H 0.349195 6 H 0.261223 7 H 0.364814 8 N -0.660752 9 N -0.711265 10 C -0.444915 11 H 0.225437 12 H 0.343528 13 H 0.225447 14 Cl -0.777492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.735350 2 C 0.419188 3 C 0.280660 8 N -0.660752 9 N -0.346451 10 C 0.349497 14 Cl -0.777492 Electronic spatial extent (au): = 1239.1301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6189 Y= 2.1080 Z= 0.0003 Tot= 15.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3853 YY= -39.7806 ZZ= -52.0742 XY= 6.1720 XZ= -0.0020 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9719 YY= 10.6328 ZZ= -1.6608 XY= 6.1720 XZ= -0.0020 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.8570 YYY= 1.8685 ZZZ= 0.0001 XYY= -18.5058 XXY= 6.4848 XXZ= 0.0041 XZZ= -2.1236 YZZ= 3.6787 YYZ= 0.0012 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.9952 YYYY= -311.6576 ZZZZ= -58.0237 XXXY= 63.1165 XXXZ= -0.0195 YYYX= 18.4249 YYYZ= 0.0008 ZZZX= -0.0014 ZZZY= -0.0010 XXYY= -234.0392 XXZZ= -224.6450 YYZZ= -69.6591 XXYZ= -0.0002 YYXZ= -0.0035 ZZXY= 0.5586 N-N= 3.375408809628D+02 E-N=-2.378460133670D+03 KE= 7.188148527761D+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 b optimisation ||0,1|C,-0.8906912393,1.1745363449,-0.1198554043|C,-1.6798563259,-0.91 42158359,0.1424577869|C,-0.3153056086,-0.9776456635,0.1592292716|H,-0. 839467731,2.2387043149,-0.25580751|H,-2.4997601895,-1.6489042511,0.231 2693645|H,0.3416398734,-1.8190382593,0.2709772686|H,1.135780842,0.6062 647128,-0.0343661701|N,-2.0101841254,0.4376700774,-0.0326157458|N,0.16 02634933,0.3313035721,-0.0052594675|C,-3.4146171238,0.9486084178,-0.10 68974486|H,-3.5665367094,1.4271304681,-1.0763607984|H,-4.0696779798,0. 0638699777,0.0021116105|H,-3.5778444752,1.6554138486,0.7090009973|Cl,- 4.5754720208,-2.1382988945,0.2805679352||Version=EM64W-G16RevC.01|Stat e=1-A|HF=-722.6662005|RMSD=4.250e-009|RMSF=1.844e-005|Dipole=4.9624268 ,3.691633,-0.4408444|Quadrupole=0.692732,0.4995452,-1.1922772,-8.54060 91,1.1035704,-0.2768963|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 16 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 15 minutes 56.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 14:57:45 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_b_optimisation.chk" ----------------------- ion pair b optimisation ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.8906912393,1.1745363449,-0.1198554043 C,0,-1.6798563259,-0.9142158359,0.1424577869 C,0,-0.3153056086,-0.9776456635,0.1592292716 H,0,-0.839467731,2.2387043149,-0.25580751 H,0,-2.4997601895,-1.6489042511,0.2312693645 H,0,0.3416398734,-1.8190382593,0.2709772686 H,0,1.135780842,0.6062647128,-0.0343661701 N,0,-2.0101841254,0.4376700774,-0.0326157458 N,0,0.1602634933,0.3313035721,-0.0052594675 C,0,-3.4146171238,0.9486084178,-0.1068974486 H,0,-3.5665367094,1.4271304681,-1.0763607984 H,0,-4.0696779798,0.0638699777,0.0021116105 H,0,-3.5778444752,1.6554138486,0.7090009973 Cl,0,-4.5754720208,-2.1382988945,0.2805679352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3523 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3661 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4026 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4023 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0139 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.4963 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.1062 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.2766 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 126.2688 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 126.2629 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 107.4683 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 135.2031 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 106.3508 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 118.4461 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 130.4693 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 107.0949 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 122.4358 calculate D2E/DX2 analytically ! ! A10 A(1,8,2) 109.9134 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 126.283 calculate D2E/DX2 analytically ! ! A12 A(2,8,10) 123.8035 calculate D2E/DX2 analytically ! ! A13 A(1,9,3) 109.1726 calculate D2E/DX2 analytically ! ! A14 A(1,9,7) 125.1826 calculate D2E/DX2 analytically ! ! A15 A(3,9,7) 125.6448 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 108.9263 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 106.1291 calculate D2E/DX2 analytically ! ! A18 A(8,10,13) 108.9228 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 110.8333 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 111.0422 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 110.8306 calculate D2E/DX2 analytically ! ! A22 A(10,12,14) 156.5259 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) 179.9935 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,10) -0.0041 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -0.0032 calculate D2E/DX2 analytically ! ! D4 D(9,1,8,10) 179.9993 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,3) -179.994 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,7) -0.0024 calculate D2E/DX2 analytically ! ! D7 D(8,1,9,3) 0.0026 calculate D2E/DX2 analytically ! ! D8 D(8,1,9,7) 179.9942 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) 0.0059 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,9) 179.9996 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,6) -179.9946 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,1) 0.0025 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,10) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(5,2,8,1) -179.9978 calculate D2E/DX2 analytically ! ! D16 D(5,2,8,10) -0.0002 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,1) -0.001 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,7) -179.9926 calculate D2E/DX2 analytically ! ! D19 D(6,3,9,1) 179.9933 calculate D2E/DX2 analytically ! ! D20 D(6,3,9,7) 0.0017 calculate D2E/DX2 analytically ! ! D21 D(1,8,10,11) 60.6187 calculate D2E/DX2 analytically ! ! D22 D(1,8,10,12) 179.9949 calculate D2E/DX2 analytically ! ! D23 D(1,8,10,13) -60.634 calculate D2E/DX2 analytically ! ! D24 D(2,8,10,11) -119.3785 calculate D2E/DX2 analytically ! ! D25 D(2,8,10,12) -0.0023 calculate D2E/DX2 analytically ! ! D26 D(2,8,10,13) 119.3688 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,14) -0.0013 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) 118.1178 calculate D2E/DX2 analytically ! ! D29 D(13,10,12,14) -118.1147 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 -0.890691 1.174536 -0.119855 2 6 0 -1.679856 -0.914216 0.142458 3 6 0 -0.315306 -0.977646 0.159229 4 1 0 -0.839468 2.238704 -0.255808 5 1 0 -2.499760 -1.648904 0.231269 6 1 0 0.341640 -1.819038 0.270977 7 1 0 1.135781 0.606265 -0.034366 8 7 0 -2.010184 0.437670 -0.032616 9 7 0 0.160263 0.331304 -0.005259 10 6 0 -3.414617 0.948608 -0.106897 11 1 0 -3.566537 1.427130 -1.076361 12 1 0 -4.069678 0.063870 0.002112 13 1 0 -3.577844 1.655414 0.709001 14 17 0 -4.575472 -2.138299 0.280568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248216 0.000000 3 C 2.245182 1.366127 0.000000 4 H 1.074039 3.287214 3.285104 0.000000 5 H 3.268671 1.104489 2.286399 4.255269 0.000000 6 H 3.260810 2.218483 1.073316 4.258849 2.846766 7 H 2.106378 3.204831 2.156827 2.572062 4.286433 8 N 1.343074 1.402627 2.216424 2.159656 2.159424 9 N 1.352287 2.226922 1.402345 2.168044 3.324589 10 C 2.534051 2.557672 3.658826 2.884080 2.774598 11 H 2.852868 3.244531 4.228491 2.961227 3.508546 12 H 3.369631 2.586039 3.899327 3.902651 2.334684 13 H 2.852900 3.244430 4.228405 2.961383 3.508420 14 Cl 4.971200 3.146751 4.417110 5.779583 2.133194 6 7 8 9 10 6 H 0.000000 7 H 2.570212 0.000000 8 N 3.273527 3.150480 0.000000 9 N 2.175586 1.013945 2.173225 0.000000 10 C 4.681039 4.563834 1.496331 3.629210 0.000000 11 H 5.256118 4.885833 2.119120 4.029533 1.091752 12 H 4.803890 5.233768 2.093430 4.238394 1.106232 13 H 5.256048 4.885854 2.119069 4.029502 1.091745 14 Cl 4.927475 6.344306 3.648891 5.348628 3.320649 11 12 13 14 11 H 0.000000 12 H 1.809622 0.000000 13 H 1.799933 1.809587 0.000000 14 Cl 3.946073 2.276601 3.946020 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 -2.007482 0.738596 0.000054 2 6 0 -0.292772 -0.715449 -0.000056 3 6 0 -1.452806 -1.436991 -0.000042 4 1 0 -2.574826 1.650561 0.000190 5 1 0 0.783776 -0.962312 -0.000088 6 1 0 -1.613076 -2.498274 0.000024 7 1 0 -3.497413 -0.750343 0.000141 8 7 0 -0.668335 0.635964 -0.000030 9 7 0 -2.510792 -0.516537 0.000013 10 6 0 0.306739 1.770969 -0.000038 11 1 0 0.153220 2.369705 0.899889 12 1 0 1.313075 1.311582 -0.000024 13 1 0 0.153246 2.369583 -0.900043 14 17 0 2.836107 -0.380543 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099589 1.0598450 0.8592299 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 337.5408809628 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\IH_ionpair_b_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) = -722.666200461 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 81 NOA= 31 NOB= 31 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.93776519D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6434526. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.74D+01 4.67D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.44D-15 2.22D-09 XBig12= 1.12D+01 9.46D-01. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.39D-02 3.91D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 8.07D-05 1.43D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 8.54D-08 5.00D-05. 23 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 6.51D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 3.75D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 56.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62816 -14.40175 -14.39291 -10.28268 -10.22303 Alpha occ. eigenvalues -- -10.20044 -10.17710 -9.19247 -6.95977 -6.95904 Alpha occ. eigenvalues -- -6.95792 -1.11932 -0.98747 -0.83485 -0.77889 Alpha occ. eigenvalues -- -0.69263 -0.66313 -0.64068 -0.61589 -0.54139 Alpha occ. eigenvalues -- -0.53083 -0.52183 -0.48606 -0.46593 -0.45651 Alpha occ. eigenvalues -- -0.41570 -0.35768 -0.30553 -0.16350 -0.16134 Alpha occ. eigenvalues -- -0.15670 Alpha virt. eigenvalues -- -0.06292 -0.00049 0.02990 0.07739 0.10692 Alpha virt. eigenvalues -- 0.12048 0.13888 0.15514 0.16973 0.17104 Alpha virt. eigenvalues -- 0.24724 0.25330 0.31928 0.32648 0.41267 Alpha virt. eigenvalues -- 0.58627 0.60111 0.61000 0.65313 0.65646 Alpha virt. eigenvalues -- 0.67069 0.68176 0.70146 0.73212 0.76327 Alpha virt. eigenvalues -- 0.76452 0.77889 0.80171 0.83207 0.90004 Alpha virt. eigenvalues -- 0.95108 0.97435 0.99632 1.02053 1.03046 Alpha virt. eigenvalues -- 1.04741 1.09560 1.13773 1.17795 1.20576 Alpha virt. eigenvalues -- 1.28141 1.31689 1.47671 1.58751 1.66299 Alpha virt. eigenvalues -- 1.73984 1.79191 1.89056 2.60559 2.67583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818570 -0.135678 -0.129485 0.370803 0.000742 0.002413 2 C -0.135678 5.183906 0.532726 0.002234 0.224128 -0.024984 3 C -0.129485 0.532726 5.035306 0.002234 -0.009333 0.381962 4 H 0.370803 0.002234 0.002234 0.393933 -0.000009 -0.000023 5 H 0.000742 0.224128 -0.009333 -0.000009 0.354478 -0.000455 6 H 0.002413 -0.024984 0.381962 -0.000023 -0.000455 0.409837 7 H -0.024148 0.003009 -0.015861 -0.000851 -0.000001 -0.000752 8 N 0.356241 0.273476 -0.056289 -0.027690 -0.024015 0.002787 9 N 0.338287 -0.041142 0.234177 -0.029388 0.001549 -0.032026 10 C -0.042065 -0.037308 0.003375 0.000847 0.000154 -0.000032 11 H -0.002551 0.001132 -0.000111 0.000420 0.000092 0.000001 12 H 0.001340 0.002664 0.000613 0.000010 -0.003676 0.000002 13 H -0.002551 0.001132 -0.000111 0.000420 0.000092 0.000001 14 Cl -0.000211 -0.055288 0.001360 0.000002 0.107059 0.000046 7 8 9 10 11 12 1 C -0.024148 0.356241 0.338287 -0.042065 -0.002551 0.001340 2 C 0.003009 0.273476 -0.041142 -0.037308 0.001132 0.002664 3 C -0.015861 -0.056289 0.234177 0.003375 -0.000111 0.000613 4 H -0.000851 -0.027690 -0.029388 0.000847 0.000420 0.000010 5 H -0.000001 -0.024015 0.001549 0.000154 0.000092 -0.003676 6 H -0.000752 0.002787 -0.032026 -0.000032 0.000001 0.000002 7 H 0.340167 0.002776 0.330868 -0.000023 0.000000 0.000001 8 N 0.002776 7.118193 -0.087371 0.187828 -0.031817 -0.019582 9 N 0.330868 -0.087371 6.994459 0.001864 0.000033 -0.000066 10 C -0.000023 0.187828 0.001864 5.399480 0.356242 0.258920 11 H 0.000000 -0.031817 0.000033 0.356242 0.493664 -0.012655 12 H 0.000001 -0.019582 -0.000066 0.258920 -0.012655 0.360424 13 H 0.000000 -0.031821 0.000033 0.356240 -0.030543 -0.012658 14 Cl 0.000001 -0.001963 -0.000012 -0.040608 0.000655 0.081133 13 14 1 C -0.002551 -0.000211 2 C 0.001132 -0.055288 3 C -0.000111 0.001360 4 H 0.000420 0.000002 5 H 0.000092 0.107059 6 H 0.000001 0.000046 7 H 0.000000 0.000001 8 N -0.031821 -0.001963 9 N 0.000033 -0.000012 10 C 0.356240 -0.040608 11 H -0.030543 0.000655 12 H -0.012658 0.081133 13 H 0.493665 0.000656 14 Cl 0.000656 17.684661 Mulliken charges: 1 1 C 0.448292 2 C 0.069993 3 C 0.019438 4 H 0.287057 5 H 0.349195 6 H 0.261223 7 H 0.364814 8 N -0.660752 9 N -0.711265 10 C -0.444915 11 H 0.225437 12 H 0.343528 13 H 0.225447 14 Cl -0.777492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.735349 2 C 0.419188 3 C 0.280661 8 N -0.660752 9 N -0.346451 10 C 0.349497 14 Cl -0.777492 APT charges: 1 1 C 0.160072 2 C -0.103047 3 C 0.011734 4 H 0.139452 5 H 0.437217 6 H 0.126318 7 H 0.298355 8 N -0.216834 9 N -0.338501 10 C 0.130493 11 H 0.011075 12 H 0.284206 13 H 0.011074 14 Cl -0.951611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.299523 2 C 0.334170 3 C 0.138052 8 N -0.216834 9 N -0.040146 10 C 0.436847 14 Cl -0.951611 Electronic spatial extent (au): = 1239.1301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6189 Y= 2.1080 Z= 0.0003 Tot= 15.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3853 YY= -39.7806 ZZ= -52.0742 XY= 6.1720 XZ= -0.0020 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9719 YY= 10.6328 ZZ= -1.6608 XY= 6.1720 XZ= -0.0020 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.8570 YYY= 1.8685 ZZZ= 0.0001 XYY= -18.5058 XXY= 6.4847 XXZ= 0.0040 XZZ= -2.1236 YZZ= 3.6787 YYZ= 0.0012 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.9952 YYYY= -311.6576 ZZZZ= -58.0237 XXXY= 63.1165 XXXZ= -0.0195 YYYX= 18.4249 YYYZ= 0.0008 ZZZX= -0.0014 ZZZY= -0.0010 XXYY= -234.0392 XXZZ= -224.6450 YYZZ= -69.6591 XXYZ= -0.0002 YYXZ= -0.0035 ZZXY= 0.5586 N-N= 3.375408809628D+02 E-N=-2.378460132470D+03 KE= 7.188148523628D+02 Exact polarizability: 82.166 0.214 64.533 -0.001 0.001 24.240 Approx polarizability: 113.448 -0.206 95.800 -0.001 0.002 30.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7618 -3.5160 -2.4022 -0.0028 -0.0026 -0.0025 Low frequencies --- 45.3943 162.2365 199.0044 Diagonal vibrational polarizability: 46.1631749 11.1593420 16.0680423 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.3812 162.2365 199.0044 Red. masses -- 3.8072 4.9831 15.7552 Frc consts -- 0.0046 0.0773 0.3676 IR Inten -- 0.0776 7.7457 52.7208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.09 0.04 0.00 -0.29 0.03 0.00 2 6 0.00 0.00 0.30 -0.11 -0.20 0.00 -0.22 0.09 0.00 3 6 0.00 0.00 0.14 -0.22 -0.04 0.00 -0.20 0.04 0.00 4 1 0.00 0.00 -0.43 0.23 0.13 0.00 -0.33 0.01 0.00 5 1 0.00 0.00 0.42 -0.15 -0.31 0.00 -0.19 0.15 0.00 6 1 0.00 0.00 0.21 -0.39 -0.01 0.00 -0.17 0.04 0.00 7 1 0.00 0.00 -0.37 -0.13 0.26 0.00 -0.23 -0.04 0.00 8 7 0.00 0.00 0.08 0.07 -0.15 0.00 -0.28 0.06 0.00 9 7 0.00 0.00 -0.18 -0.09 0.12 0.00 -0.24 0.00 0.00 10 6 0.00 0.00 0.16 0.17 -0.23 0.00 -0.18 -0.04 0.00 11 1 0.11 -0.16 0.28 0.21 -0.22 0.00 -0.10 -0.01 0.00 12 1 0.00 0.00 -0.03 0.15 -0.30 0.00 -0.20 -0.13 0.00 13 1 -0.11 0.16 0.28 0.21 -0.22 0.00 -0.10 -0.02 0.00 14 17 0.00 0.00 -0.10 0.03 0.18 0.00 0.55 -0.07 0.00 4 5 6 A A A Frequencies -- 200.7877 253.7814 398.7206 Red. masses -- 1.1536 2.6659 2.7792 Frc consts -- 0.0274 0.1012 0.2603 IR Inten -- 0.7169 5.6261 18.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.13 -0.14 -0.01 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.12 -0.02 0.15 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.12 0.08 0.02 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.16 -0.25 -0.08 0.00 5 1 0.00 0.00 0.06 0.00 0.00 0.13 -0.01 0.20 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 -0.30 0.21 0.00 0.00 7 1 0.00 0.00 -0.08 0.00 0.00 -0.22 0.02 -0.19 0.00 8 7 0.00 0.00 0.07 0.00 0.00 0.21 -0.10 0.10 0.00 9 7 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.01 -0.08 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.22 -0.17 0.00 11 1 -0.36 0.38 -0.31 0.40 0.03 -0.15 0.44 -0.12 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.56 0.09 -0.48 0.00 13 1 0.36 -0.38 -0.31 -0.40 -0.03 -0.15 0.44 -0.12 0.00 14 17 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 0.02 0.00 7 8 9 A A A Frequencies -- 643.6171 650.0079 666.6928 Red. masses -- 4.9275 2.8331 2.8752 Frc consts -- 1.2026 0.7053 0.7529 IR Inten -- 3.4041 7.0106 29.7150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 -0.12 2 6 -0.12 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 -0.25 3 6 -0.13 -0.14 0.00 0.00 0.00 -0.23 0.00 0.00 0.10 4 1 -0.17 -0.21 0.00 0.00 0.00 -0.59 0.00 0.00 -0.69 5 1 -0.17 -0.21 0.00 0.00 0.00 0.17 0.00 0.00 -0.43 6 1 -0.08 -0.15 0.00 0.00 0.00 -0.57 0.00 0.00 0.26 7 1 -0.12 -0.06 0.00 0.00 0.00 0.38 0.00 0.00 -0.17 8 7 0.05 0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.27 9 7 -0.10 -0.13 0.00 0.00 0.00 0.24 0.00 0.00 0.03 10 6 0.30 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.22 0.34 0.02 0.01 0.02 0.00 0.15 0.14 -0.05 12 1 0.25 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 13 1 0.22 0.34 -0.02 -0.01 -0.02 0.00 -0.15 -0.14 -0.05 14 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 729.2560 811.2735 867.6459 Red. masses -- 1.1979 1.3403 1.4494 Frc consts -- 0.3753 0.5197 0.6429 IR Inten -- 158.8258 22.3101 11.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.15 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.09 4 1 0.00 0.00 0.22 0.00 0.00 -0.50 0.00 0.00 0.74 5 1 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.13 6 1 0.00 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.55 7 1 0.00 0.00 0.96 0.00 0.00 0.10 0.00 0.00 -0.30 8 7 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 9 7 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.05 0.05 -0.02 12 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 13 1 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.05 -0.05 -0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 953.2845 1008.7076 1053.4058 Red. masses -- 5.0209 3.5994 2.3588 Frc consts -- 2.6883 2.1578 1.5422 IR Inten -- 16.4620 22.4141 48.5172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.19 0.08 0.00 -0.04 -0.04 0.00 2 6 -0.18 -0.10 0.00 0.28 -0.28 0.00 -0.02 0.03 0.00 3 6 -0.03 -0.29 0.00 0.06 0.05 0.00 -0.15 0.23 0.00 4 1 -0.43 -0.09 0.00 -0.28 0.04 0.00 -0.39 -0.27 0.00 5 1 -0.18 0.04 0.00 0.43 -0.02 0.00 -0.11 -0.25 0.00 6 1 -0.39 -0.24 0.00 -0.56 0.14 0.00 -0.40 0.29 0.00 7 1 0.36 0.18 0.00 0.03 -0.21 0.00 0.25 -0.44 0.00 8 7 -0.11 0.14 0.00 -0.11 -0.01 0.00 0.06 -0.04 0.00 9 7 0.38 0.06 0.00 -0.03 0.08 0.00 0.16 -0.08 0.00 10 6 -0.06 0.00 0.00 0.03 0.07 0.00 0.03 -0.02 0.00 11 1 0.11 0.04 0.00 0.22 0.09 0.02 -0.16 -0.04 -0.02 12 1 -0.12 -0.15 0.00 -0.06 -0.11 0.00 0.09 0.13 0.00 13 1 0.11 0.04 0.00 0.22 0.09 -0.02 -0.16 -0.04 0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.4440 1112.6516 1151.3846 Red. masses -- 1.1949 1.9872 1.3513 Frc consts -- 0.8158 1.4494 1.0554 IR Inten -- 13.8832 9.4853 26.1457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 -0.15 0.00 0.02 -0.11 0.00 2 6 0.00 0.00 -0.12 0.03 -0.04 0.00 0.05 0.08 0.00 3 6 0.00 0.00 0.04 -0.04 0.07 0.00 -0.03 -0.05 0.00 4 1 0.00 0.00 0.02 -0.07 -0.28 0.00 -0.26 -0.29 0.00 5 1 0.00 0.00 0.96 -0.04 -0.27 0.00 0.22 0.55 0.00 6 1 0.00 0.00 -0.19 -0.04 0.08 0.00 -0.51 0.01 0.00 7 1 0.00 0.00 0.03 -0.07 0.23 0.00 -0.10 0.40 0.00 8 7 0.00 0.00 0.01 0.02 0.14 0.00 0.01 -0.01 0.00 9 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 10 6 0.00 0.00 0.02 -0.14 0.00 0.00 0.03 -0.03 0.00 11 1 0.05 0.07 -0.02 0.45 0.07 0.05 -0.10 -0.03 -0.02 12 1 0.00 0.00 -0.05 -0.32 -0.41 0.00 0.08 0.11 0.00 13 1 -0.05 -0.07 -0.02 0.45 0.07 -0.05 -0.10 -0.03 0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1182.6425 1183.7960 1275.4839 Red. masses -- 1.2004 1.3050 4.5184 Frc consts -- 0.9892 1.0775 4.3309 IR Inten -- 22.9098 0.0046 6.6029 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 -0.01 0.06 0.17 0.00 2 6 0.00 0.06 0.00 0.00 0.00 -0.02 0.09 -0.06 0.00 3 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.10 0.00 4 1 0.59 0.33 0.00 0.00 0.00 0.03 -0.16 0.07 0.00 5 1 0.07 0.31 0.00 0.00 0.00 0.12 0.18 0.10 0.00 6 1 -0.48 0.05 0.00 0.00 0.00 -0.01 -0.29 -0.09 0.00 7 1 0.08 -0.31 0.00 0.00 0.00 -0.01 -0.09 -0.51 0.00 8 7 -0.04 -0.02 0.00 0.00 0.00 0.09 0.18 0.32 0.00 9 7 0.02 -0.07 0.00 0.00 0.00 0.00 -0.15 -0.17 0.00 10 6 -0.02 0.04 0.00 0.00 0.00 -0.13 -0.05 -0.18 0.00 11 1 0.18 0.03 0.04 -0.37 -0.52 0.16 -0.26 -0.01 -0.14 12 1 -0.10 -0.14 0.00 0.00 0.00 0.30 0.15 0.30 0.00 13 1 0.18 0.02 -0.04 0.38 0.52 0.15 -0.26 -0.01 0.14 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1326.3277 1348.9448 1444.0110 Red. masses -- 1.4334 2.9847 1.9556 Frc consts -- 1.4857 3.1999 2.4026 IR Inten -- 71.2339 32.5263 4.7124 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.15 0.08 0.00 -0.08 0.07 0.00 2 6 0.01 -0.05 0.00 0.01 0.17 0.00 0.14 0.06 0.00 3 6 -0.13 0.03 0.00 0.04 -0.13 0.00 -0.13 -0.01 0.00 4 1 -0.28 -0.11 0.00 -0.37 -0.02 0.00 0.16 0.25 0.00 5 1 0.24 0.65 0.00 -0.14 -0.32 0.00 0.07 -0.33 0.00 6 1 0.53 -0.08 0.00 -0.30 -0.09 0.00 0.10 -0.05 0.00 7 1 0.02 -0.09 0.00 -0.01 -0.19 0.00 -0.17 0.82 0.00 8 7 0.03 -0.07 0.00 0.24 -0.13 0.00 -0.01 -0.01 0.00 9 7 0.01 -0.03 0.00 -0.05 0.04 0.00 0.07 -0.15 0.00 10 6 -0.04 0.03 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 11 1 0.21 0.01 0.06 0.44 -0.03 0.13 0.00 0.00 0.00 12 1 -0.07 -0.02 0.00 -0.13 -0.02 0.00 -0.01 -0.02 0.00 13 1 0.21 0.01 -0.06 0.44 -0.03 -0.13 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 25 26 27 A A A Frequencies -- 1482.1525 1541.7084 1555.3644 Red. masses -- 1.7223 1.5049 1.4427 Frc consts -- 2.2292 2.1075 2.0563 IR Inten -- 8.3362 23.1775 34.6942 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.11 0.00 0.10 0.09 0.00 0.01 0.04 0.00 2 6 0.02 0.04 0.00 -0.03 0.02 0.00 -0.09 -0.07 0.00 3 6 0.04 -0.01 0.00 0.07 0.02 0.00 0.11 0.07 0.00 4 1 -0.34 -0.19 0.00 -0.22 -0.11 0.00 -0.02 0.03 0.00 5 1 -0.05 -0.17 0.00 -0.07 -0.07 0.00 -0.06 0.13 0.00 6 1 -0.21 0.03 0.00 -0.20 0.07 0.00 -0.20 0.14 0.00 7 1 -0.08 -0.01 0.00 -0.08 0.12 0.00 -0.10 0.30 0.00 8 7 -0.06 -0.04 0.00 -0.06 -0.08 0.00 -0.01 0.01 0.00 9 7 -0.06 -0.06 0.00 -0.03 -0.07 0.00 -0.01 -0.08 0.00 10 6 0.04 0.09 0.00 -0.01 -0.05 0.00 -0.03 0.00 0.00 11 1 -0.22 -0.34 0.22 0.11 0.53 -0.34 0.25 -0.29 0.23 12 1 -0.20 -0.49 0.00 0.04 0.08 0.00 0.22 0.58 0.00 13 1 -0.22 -0.34 -0.22 0.11 0.53 0.34 0.25 -0.29 -0.23 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1577.8660 1614.1867 2857.5045 Red. masses -- 1.0448 1.8969 1.1093 Frc consts -- 1.5325 2.9121 5.3367 IR Inten -- 24.0343 1.9011 338.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.12 0.10 0.00 -0.08 0.02 0.00 3 6 0.00 0.00 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 -0.06 -0.14 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.01 -0.40 0.00 0.79 -0.25 0.00 6 1 0.00 0.00 0.00 0.12 -0.13 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.09 -0.33 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.04 -0.01 0.00 11 1 0.44 -0.01 0.06 0.22 -0.10 0.09 0.01 -0.04 -0.06 12 1 0.00 0.00 0.77 0.27 0.62 0.00 -0.49 0.20 0.00 13 1 -0.44 0.01 0.06 0.22 -0.10 -0.09 0.01 -0.04 0.06 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2917.4464 3112.3249 3162.6077 Red. masses -- 1.0788 1.0678 1.1063 Frc consts -- 5.4100 6.0942 6.5194 IR Inten -- 893.2520 23.9027 10.2546 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 -0.05 0.01 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 -0.01 0.00 0.00 0.00 0.00 5 1 0.50 -0.15 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 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 -0.06 0.01 0.00 0.03 -0.07 0.00 0.00 0.00 -0.09 11 1 -0.02 0.08 0.13 -0.09 0.36 0.58 -0.11 0.39 0.58 12 1 0.75 -0.32 0.00 -0.18 0.07 0.00 0.00 0.00 -0.03 13 1 -0.02 0.08 -0.13 -0.09 0.36 -0.58 0.11 -0.39 0.58 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 -- 3327.3896 3337.9591 3579.5435 Red. masses -- 1.1000 1.1017 1.0824 Frc consts -- 7.1757 7.2325 8.1712 IR Inten -- 19.1435 1.7601 111.8648 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 4 1 -0.51 0.82 0.00 0.12 -0.19 0.00 0.01 -0.02 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.22 0.00 0.15 0.96 0.00 0.00 0.02 0.00 7 1 0.03 0.00 0.00 -0.03 -0.01 0.00 0.97 0.24 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 -0.07 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 409.242181702.834962100.41723 X 0.99991 0.01339 0.00000 Y -0.01339 0.99991 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21164 0.05086 0.04124 Rotational constants (GHZ): 4.40996 1.05985 0.85923 Zero-point vibrational energy 297939.2 (Joules/Mol) 71.20918 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.29 233.42 286.32 288.89 365.13 (Kelvin) 573.67 926.02 935.22 959.22 1049.24 1167.24 1248.35 1371.56 1451.31 1515.62 1548.76 1600.86 1656.59 1701.56 1703.22 1835.14 1908.29 1940.83 2077.61 2132.49 2218.17 2237.82 2270.20 2322.45 4111.31 4197.55 4477.94 4550.29 4787.37 4802.58 5150.16 Zero-point correction= 0.113479 (Hartree/Particle) Thermal correction to Energy= 0.120603 Thermal correction to Enthalpy= 0.121547 Thermal correction to Gibbs Free Energy= 0.080747 Sum of electronic and zero-point Energies= -722.552721 Sum of electronic and thermal Energies= -722.545597 Sum of electronic and thermal Enthalpies= -722.544653 Sum of electronic and thermal Free Energies= -722.585454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.680 24.644 85.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.772 Vibrational 73.902 18.682 16.887 Vibration 1 0.595 1.979 5.009 Vibration 2 0.622 1.889 2.524 Vibration 3 0.637 1.841 2.142 Vibration 4 0.638 1.839 2.126 Vibration 5 0.665 1.756 1.704 Vibration 6 0.765 1.473 0.967 Q Log10(Q) Ln(Q) Total Bot 0.722873D-37 -37.140938 -85.520170 Total V=0 0.113698D+16 15.055753 34.667152 Vib (Bot) 0.331166D-50 -50.479954 -116.234390 Vib (Bot) 1 0.455720D+01 0.658698 1.516708 Vib (Bot) 2 0.124525D+01 0.095258 0.219339 Vib (Bot) 3 0.100234D+01 0.001017 0.002341 Vib (Bot) 4 0.992765D+00 -0.003154 -0.007261 Vib (Bot) 5 0.767667D+00 -0.114827 -0.264399 Vib (Bot) 6 0.447438D+00 -0.349267 -0.804217 Vib (V=0) 0.520879D+02 1.716737 3.952932 Vib (V=0) 1 0.508455D+01 0.706252 1.626206 Vib (V=0) 2 0.184188D+01 0.265262 0.610789 Vib (V=0) 3 0.162013D+01 0.209550 0.482507 Vib (V=0) 4 0.161157D+01 0.207248 0.477207 Vib (V=0) 5 0.141614D+01 0.151106 0.347935 Vib (V=0) 6 0.117097D+01 0.068546 0.157833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.433087D+06 5.636575 12.978693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011380 0.000015179 0.000000697 2 6 0.000014607 0.000060508 -0.000001057 3 6 0.000041629 -0.000010644 -0.000002733 4 1 -0.000000170 -0.000000744 0.000003526 5 1 0.000020316 -0.000011829 0.000000557 6 1 -0.000000482 -0.000003049 0.000004208 7 1 -0.000001214 0.000000493 0.000002544 8 7 0.000017762 -0.000011977 -0.000007577 9 7 -0.000011474 -0.000033786 -0.000004433 10 6 -0.000018161 0.000027893 0.000000622 11 1 -0.000001978 -0.000010706 0.000003109 12 1 0.000010860 0.000017003 -0.000005116 13 1 -0.000006418 -0.000004813 0.000001300 14 17 -0.000053898 -0.000033528 0.000004354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060508 RMS 0.000018442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192493 RMS 0.000039868 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 --- 0.00028 0.00276 0.00988 0.01084 0.01329 Eigenvalues --- 0.01492 0.01841 0.03076 0.05156 0.05581 Eigenvalues --- 0.05899 0.06077 0.07888 0.09421 0.10194 Eigenvalues --- 0.10888 0.11359 0.11996 0.14903 0.18344 Eigenvalues --- 0.22820 0.24516 0.28080 0.29079 0.30900 Eigenvalues --- 0.33977 0.34582 0.35232 0.38476 0.38775 Eigenvalues --- 0.39337 0.43393 0.45695 0.46991 0.55285 Eigenvalues --- 1.21484 Angle between quadratic step and forces= 67.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021536 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00000 0.00000 -0.00001 -0.00001 2.02963 R2 2.53804 0.00000 0.00000 0.00000 0.00000 2.53805 R3 2.55545 0.00002 0.00000 0.00005 0.00005 2.55550 R4 2.58161 0.00002 0.00000 0.00005 0.00005 2.58165 R5 2.08718 -0.00001 0.00000 -0.00004 -0.00004 2.08714 R6 2.65058 0.00000 0.00000 -0.00008 -0.00008 2.65050 R7 2.02827 0.00000 0.00000 0.00000 0.00000 2.02828 R8 2.65005 -0.00003 0.00000 -0.00007 -0.00007 2.64998 R9 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R10 2.82766 0.00006 0.00000 0.00010 0.00010 2.82776 R11 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06309 R12 2.09048 0.00004 0.00000 -0.00003 -0.00003 2.09045 R13 2.06310 0.00000 0.00000 -0.00001 -0.00001 2.06309 R14 4.30215 0.00005 0.00000 0.00081 0.00081 4.30296 A1 2.20381 -0.00001 0.00000 0.00002 0.00002 2.20383 A2 2.20370 -0.00001 0.00000 0.00000 0.00000 2.20371 A3 1.87568 0.00001 0.00000 -0.00002 -0.00002 1.87565 A4 2.35974 -0.00004 0.00000 -0.00021 -0.00021 2.35953 A5 1.85617 0.00003 0.00000 0.00008 0.00008 1.85625 A6 2.06727 0.00001 0.00000 0.00013 0.00013 2.06741 A7 2.27712 0.00001 0.00000 0.00000 0.00000 2.27712 A8 1.86916 -0.00002 0.00000 -0.00008 -0.00008 1.86908 A9 2.13691 0.00001 0.00000 0.00008 0.00008 2.13699 A10 1.91835 -0.00003 0.00000 -0.00003 -0.00003 1.91832 A11 2.20405 -0.00006 0.00000 0.00005 0.00005 2.20410 A12 2.16078 0.00009 0.00000 -0.00002 -0.00002 2.16076 A13 1.90542 0.00001 0.00000 0.00005 0.00005 1.90548 A14 2.18485 -0.00001 0.00000 -0.00005 -0.00005 2.18480 A15 2.19291 0.00000 0.00000 -0.00001 -0.00001 2.19291 A16 1.90112 -0.00004 0.00000 -0.00001 -0.00001 1.90111 A17 1.85230 0.00017 0.00000 -0.00003 -0.00003 1.85227 A18 1.90106 -0.00003 0.00000 0.00005 0.00005 1.90111 A19 1.93441 -0.00005 0.00000 -0.00008 -0.00008 1.93433 A20 1.93805 0.00001 0.00000 0.00010 0.00010 1.93816 A21 1.93436 -0.00005 0.00000 -0.00003 -0.00003 1.93433 A22 2.73189 0.00019 0.00000 0.00040 0.00040 2.73229 D1 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D2 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D3 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D4 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D6 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D9 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D19 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 1.05800 -0.00001 0.00000 0.00021 0.00021 1.05820 D22 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D23 -1.05826 0.00002 0.00000 0.00006 0.00006 -1.05820 D24 -2.08355 -0.00001 0.00000 0.00016 0.00016 -2.08339 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 2.08338 0.00001 0.00000 0.00001 0.00001 2.08339 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 2.06154 0.00003 0.00000 -0.00005 -0.00005 2.06149 D29 -2.06149 -0.00003 0.00000 0.00000 0.00000 -2.06149 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-6.548076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3523 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3661 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4023 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0139 -DE/DX = 0.0 ! ! R10 R(8,10) 1.4963 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1062 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0917 -DE/DX = 0.0 ! ! R14 R(12,14) 2.2766 -DE/DX = 0.0 ! ! A1 A(4,1,8) 126.2688 -DE/DX = 0.0 ! ! A2 A(4,1,9) 126.2629 -DE/DX = 0.0 ! ! A3 A(8,1,9) 107.4683 -DE/DX = 0.0 ! ! A4 A(3,2,5) 135.2031 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.3508 -DE/DX = 0.0 ! ! A6 A(5,2,8) 118.4461 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.4693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 107.0949 -DE/DX = 0.0 ! ! A9 A(6,3,9) 122.4358 -DE/DX = 0.0 ! ! A10 A(1,8,2) 109.9134 -DE/DX = 0.0 ! ! A11 A(1,8,10) 126.283 -DE/DX = -0.0001 ! ! A12 A(2,8,10) 123.8035 -DE/DX = 0.0001 ! ! A13 A(1,9,3) 109.1726 -DE/DX = 0.0 ! ! A14 A(1,9,7) 125.1826 -DE/DX = 0.0 ! ! A15 A(3,9,7) 125.6448 -DE/DX = 0.0 ! ! A16 A(8,10,11) 108.9263 -DE/DX = 0.0 ! ! A17 A(8,10,12) 106.1291 -DE/DX = 0.0002 ! ! A18 A(8,10,13) 108.9228 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.8333 -DE/DX = -0.0001 ! ! A20 A(11,10,13) 111.0422 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.8306 -DE/DX = -0.0001 ! ! A22 A(10,12,14) 156.5259 -DE/DX = 0.0002 ! ! D1 D(4,1,8,2) -180.0065 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) -0.0041 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -0.0032 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) -180.0007 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 180.006 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) -0.0024 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) 0.0026 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -180.0058 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) 0.0059 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -180.0004 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) 180.0054 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(3,2,8,1) 0.0025 -DE/DX = 0.0 ! ! D14 D(3,2,8,10) 180.0001 -DE/DX = 0.0 ! ! D15 D(5,2,8,1) 180.0022 -DE/DX = 0.0 ! ! D16 D(5,2,8,10) -0.0002 -DE/DX = 0.0 ! ! D17 D(2,3,9,1) -0.001 -DE/DX = 0.0 ! ! D18 D(2,3,9,7) 180.0074 -DE/DX = 0.0 ! ! D19 D(6,3,9,1) -180.0067 -DE/DX = 0.0 ! ! D20 D(6,3,9,7) 0.0017 -DE/DX = 0.0 ! ! D21 D(1,8,10,11) 60.6187 -DE/DX = 0.0 ! ! D22 D(1,8,10,12) -180.0051 -DE/DX = 0.0 ! ! D23 D(1,8,10,13) -60.634 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) -119.3785 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) -0.0023 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) 119.3688 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) -0.0013 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 118.1178 -DE/DX = 0.0 ! ! D29 D(13,10,12,14) -118.1147 -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 0.620066D+01 0.157605D+02 0.525714D+02 x 0.496243D+01 0.126132D+02 0.420732D+02 y 0.369163D+01 0.938319D+01 0.312990D+02 z -0.440844D+00 -0.112051D+01 -0.373763D+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 0.569795D+02 0.844349D+01 0.939465D+01 aniso 0.514298D+02 0.762111D+01 0.847962D+01 xx 0.781610D+02 0.115823D+02 0.128870D+02 yx 0.737260D+01 0.109251D+01 0.121558D+01 yy 0.678333D+02 0.100519D+02 0.111842D+02 zx -0.600759D+00 -0.890233D-01 -0.990518D-01 zy -0.553106D+01 -0.819619D+00 -0.911949D+00 zz 0.249441D+02 0.369633D+01 0.411272D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -1.47983320 2.37081209 -0.00950740 6 -0.31491828 0.39964963 -3.58824338 6 0.52183338 -1.01602569 -1.59816799 1 -2.27568421 3.71774126 1.28348971 1 -0.21815676 0.23589220 -5.66674083 1 1.55385924 -2.76181918 -1.56626906 1 0.13071726 -0.35376243 2.40441659 7 -1.55436337 2.49667427 -2.54333030 7 -0.21915085 0.23774479 0.61582232 6 -2.76131613 4.53868579 -4.08251709 1 -1.84811433 6.33587590 -3.64365352 1 -2.45293516 4.01706604 -6.08324294 1 -4.77613700 4.60496034 -3.64378826 17 -1.03623360 1.62052269 -9.36319050 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620066D+01 0.157605D+02 0.525714D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620066D+01 0.157605D+02 0.525714D+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 0.569795D+02 0.844349D+01 0.939465D+01 aniso 0.514298D+02 0.762111D+01 0.847962D+01 xx 0.347679D+02 0.515207D+01 0.573245D+01 yx -0.178121D+02 -0.263948D+01 -0.293682D+01 yy 0.543769D+02 0.805783D+01 0.896554D+01 zx 0.129399D+01 0.191749D+00 0.213349D+00 zy -0.218960D+01 -0.324466D+00 -0.361017D+00 zz 0.817936D+02 0.121206D+02 0.134859D+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 b optimisation||0,1|C,-0.8906912393,1.1745363449,-0.1198554 043|C,-1.6798563259,-0.9142158359,0.1424577869|C,-0.3153056086,-0.9776 456635,0.1592292716|H,-0.839467731,2.2387043149,-0.25580751|H,-2.49976 01895,-1.6489042511,0.2312693645|H,0.3416398734,-1.8190382593,0.270977 2686|H,1.135780842,0.6062647128,-0.0343661701|N,-2.0101841254,0.437670 0774,-0.0326157458|N,0.1602634933,0.3313035721,-0.0052594675|C,-3.4146 171238,0.9486084178,-0.1068974486|H,-3.5665367094,1.4271304681,-1.0763 607984|H,-4.0696779798,0.0638699777,0.0021116105|H,-3.5778444752,1.655 4138486,0.7090009973|Cl,-4.5754720208,-2.1382988945,0.2805679352||Vers ion=EM64W-G16RevC.01|State=1-A|HF=-722.6662005|RMSD=2.918e-009|RMSF=1. 844e-005|ZeroPoint=0.113479|Thermal=0.1206031|ETot=-722.5455974|HTot=- 722.5446532|GTot=-722.5854536|Dipole=4.9624268,3.6916324,-0.4408443|Di poleDeriv=0.5475414,-0.0380472,0.007695,0.0005945,-0.1637811,0.0338417 ,0.0027741,0.0335701,0.096455,-0.2695753,0.0461739,-0.0076425,-0.23901 85,-0.0407638,0.0039218,0.0288473,0.0057192,0.0011982,0.1206208,-0.147 5896,0.0202569,0.1226083,0.008368,-0.0125021,-0.014343,-0.0142012,-0.0 937858,0.0929505,0.0072334,-0.0016196,0.000151,0.1243273,0.0099912,-0. 000711,0.0100557,0.2010771,0.8519497,0.3391993,-0.0390147,0.3774343,0. 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IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 53.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 15:01:41 2026.