Entering Link 1 = C:\G16W\l1.exe PID= 13072. 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_c_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 c optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29819 1.2331 -0.0039 C -1.00545 -0.94365 -0.0039 C 0.40908 -0.94365 -0.0039 H -0.29819 2.29701 -0.0039 H -1.63081 -1.80438 -0.0039 H 1.03444 -1.80438 -0.0039 N -1.44257 0.40165 -0.0039 N 0.8462 0.40165 -0.0039 C -2.84062 0.85591 -0.0039 H -3.17838 0.9706 -1.0127 H -3.45053 0.13301 0.49642 H -2.91059 1.79477 0.50457 C 2.24425 0.85591 -0.0039 H 2.86299 0.10582 0.44268 H 2.56321 1.02845 -1.01058 H 2.32418 1.7641 0.55619 Cl 0.3441 3.91017 0.58841 Add virtual bond connecting atoms Cl17 and H4 Dist= 3.47D+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(1,7) 1.4145 estimate D2E/DX2 ! ! R3 R(1,8) 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(2,7) 1.4145 estimate D2E/DX2 ! ! R7 R(3,6) 1.0639 estimate D2E/DX2 ! ! R8 R(3,8) 1.4145 estimate D2E/DX2 ! ! R9 R(4,17) 1.8346 estimate D2E/DX2 ! ! R10 R(7,9) 1.47 estimate D2E/DX2 ! ! R11 R(8,13) 1.47 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 1.07 estimate D2E/DX2 ! ! R17 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,7) 126.0 estimate D2E/DX2 ! ! A2 A(4,1,8) 126.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 108.0 estimate D2E/DX2 ! ! A4 A(3,2,5) 126.0 estimate D2E/DX2 ! ! A5 A(3,2,7) 108.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 126.0001 estimate D2E/DX2 ! ! A7 A(2,3,6) 126.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 108.0 estimate D2E/DX2 ! ! A9 A(6,3,8) 126.0001 estimate D2E/DX2 ! ! A10 A(1,4,17) 151.5596 estimate D2E/DX2 ! ! A11 A(1,7,2) 108.0 estimate D2E/DX2 ! ! A12 A(1,7,9) 126.0 estimate D2E/DX2 ! ! A13 A(2,7,9) 126.0 estimate D2E/DX2 ! ! A14 A(1,8,3) 108.0 estimate D2E/DX2 ! ! A15 A(1,8,13) 126.0 estimate D2E/DX2 ! ! A16 A(3,8,13) 126.0 estimate D2E/DX2 ! ! A17 A(7,9,10) 109.4712 estimate D2E/DX2 ! ! A18 A(7,9,11) 109.4712 estimate D2E/DX2 ! ! A19 A(7,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A21 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A23 A(8,13,14) 109.4712 estimate D2E/DX2 ! ! A24 A(8,13,15) 109.4712 estimate D2E/DX2 ! ! A25 A(8,13,16) 109.4712 estimate D2E/DX2 ! ! A26 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A27 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,4,17) 137.3177 estimate D2E/DX2 ! ! D2 D(8,1,4,17) -42.6823 estimate D2E/DX2 ! ! D3 D(4,1,7,2) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,7,9) 0.0 estimate D2E/DX2 ! ! D5 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,8,3) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,8,13) 0.0 estimate D2E/DX2 ! ! D9 D(7,1,8,3) 0.0 estimate D2E/DX2 ! ! D10 D(7,1,8,13) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D12 D(5,2,3,8) 180.0 estimate D2E/DX2 ! ! D13 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D14 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,7,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,7,9) 180.0 estimate D2E/DX2 ! ! D17 D(5,2,7,1) 180.0 estimate D2E/DX2 ! ! D18 D(5,2,7,9) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,8,1) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,8,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,3,8,1) 180.0 estimate D2E/DX2 ! ! D22 D(6,3,8,13) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,9,10) 89.733 estimate D2E/DX2 ! ! D24 D(1,7,9,11) -150.267 estimate D2E/DX2 ! ! D25 D(1,7,9,12) -30.267 estimate D2E/DX2 ! ! D26 D(2,7,9,10) -90.267 estimate D2E/DX2 ! ! D27 D(2,7,9,11) 29.733 estimate D2E/DX2 ! ! D28 D(2,7,9,12) 149.733 estimate D2E/DX2 ! ! D29 D(1,8,13,14) 153.7246 estimate D2E/DX2 ! ! D30 D(1,8,13,15) -86.2754 estimate D2E/DX2 ! ! D31 D(1,8,13,16) 33.7246 estimate D2E/DX2 ! ! D32 D(3,8,13,14) -26.2754 estimate D2E/DX2 ! ! D33 D(3,8,13,15) 93.7246 estimate D2E/DX2 ! ! D34 D(3,8,13,16) -146.2754 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 89 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298185 1.233097 -0.003903 2 6 0 -1.005453 -0.943649 -0.003903 3 6 0 0.409083 -0.943649 -0.003903 4 1 0 -0.298185 2.297013 -0.003903 5 1 0 -1.630807 -1.804376 -0.003903 6 1 0 1.034437 -1.804376 -0.003903 7 7 0 -1.442568 0.401654 -0.003903 8 7 0 0.846198 0.401654 -0.003903 9 6 0 -2.840621 0.855909 -0.003903 10 1 0 -3.178379 0.970596 -1.012698 11 1 0 -3.450528 0.133006 0.496423 12 1 0 -2.910588 1.794772 0.504565 13 6 0 2.244251 0.855909 -0.003903 14 1 0 2.862989 0.105825 0.442681 15 1 0 2.563210 1.028450 -1.010578 16 1 0 2.324184 1.764099 0.556187 17 17 0 0.344096 3.910173 0.588409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288766 0.000000 3 C 2.288766 1.414536 0.000000 4 H 1.063916 3.316944 3.316944 0.000000 5 H 3.316945 1.063917 2.214047 4.312456 0.000000 6 H 3.316945 2.214047 1.063917 4.312456 2.665244 7 N 1.414535 1.414535 2.288766 2.214046 2.214047 8 N 1.414535 2.288766 1.414535 2.214046 3.316945 9 C 2.570263 2.570263 3.714698 2.922459 2.922459 10 H 3.063019 3.066530 4.189496 3.327546 3.333633 11 H 3.376061 2.718069 4.038082 3.856231 2.704655 12 H 2.720049 3.374467 4.333325 2.708401 3.853602 13 C 2.570263 3.714698 2.570263 2.922459 4.700339 14 H 3.385735 4.033073 2.706010 3.872178 4.903316 15 H 3.040207 4.199753 3.089148 3.287891 5.160240 16 H 2.733585 4.328058 3.363512 2.733957 5.356274 17 Cl 2.816042 5.072643 4.890260 1.834569 6.075125 6 7 8 9 10 6 H 0.000000 7 N 3.316945 0.000000 8 N 2.214047 2.288766 0.000000 9 C 4.700339 1.470000 3.714698 0.000000 10 H 5.144506 2.086720 4.187908 1.070000 0.000000 11 H 4.911077 2.086720 4.334091 1.070000 1.747303 12 H 5.364292 2.086720 4.038906 1.070000 1.747303 13 C 2.922459 3.714698 1.470000 5.084872 5.516859 14 H 2.681773 4.338753 2.086720 5.770029 6.274080 15 H 3.372750 4.177622 2.086720 5.499506 5.741881 16 H 3.835513 4.044549 2.086720 5.273872 5.776612 17 Cl 5.786491 3.981546 3.593417 4.452167 4.859268 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 5.762241 5.264254 0.000000 14 H 6.313804 6.015859 1.070000 0.000000 15 H 6.264017 5.731089 1.070000 1.747303 0.000000 16 H 6.000944 5.235117 1.070000 1.747303 1.747303 17 Cl 5.354869 3.882643 3.645539 4.564989 3.973104 16 17 16 H 0.000000 17 Cl 2.920175 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036179 -0.155508 0.147907 2 6 0 -2.296097 0.066396 -0.138411 3 6 0 -1.727376 1.361535 -0.129371 4 1 0 0.929404 -0.580475 0.285639 5 1 0 -3.328698 -0.162368 -0.253835 6 1 0 -2.257123 2.277911 -0.236803 7 7 0 -1.250880 -0.871188 0.032957 8 7 0 -0.330670 1.224391 0.047583 9 6 0 -1.400704 -2.332682 0.082829 10 1 0 -1.554563 -2.641084 1.095803 11 1 0 -2.241426 -2.625494 -0.510759 12 1 0 -0.515180 -2.795277 -0.300253 13 6 0 0.643694 2.322993 0.115324 14 1 0 0.265778 3.168462 -0.420644 15 1 0 0.806635 2.592668 1.137882 16 1 0 1.567899 2.007510 -0.321959 17 17 0 2.723417 -0.664157 -0.088736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0082432 1.1393414 0.7366851 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.0702572281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 6.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.754520355 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.63946 -14.38122 -14.37967 -10.23416 -10.21823 Alpha occ. eigenvalues -- -10.21716 -10.20081 -10.18284 -9.20596 -6.97332 Alpha occ. eigenvalues -- -6.97233 -6.97180 -1.06759 -0.97175 -0.82238 Alpha occ. eigenvalues -- -0.78254 -0.74187 -0.65747 -0.65490 -0.62255 Alpha occ. eigenvalues -- -0.58360 -0.51805 -0.51501 -0.50226 -0.49231 Alpha occ. eigenvalues -- -0.48781 -0.47387 -0.44300 -0.42914 -0.42149 Alpha occ. eigenvalues -- -0.32966 -0.28151 -0.17763 -0.17429 -0.17216 Alpha virt. eigenvalues -- -0.04117 -0.01653 0.08064 0.10059 0.10552 Alpha virt. eigenvalues -- 0.11641 0.11920 0.13524 0.15131 0.15765 Alpha virt. eigenvalues -- 0.16465 0.18051 0.21059 0.22258 0.26054 Alpha virt. eigenvalues -- 0.31114 0.36994 0.38495 0.56657 0.57330 Alpha virt. eigenvalues -- 0.60755 0.61141 0.61627 0.65634 0.66483 Alpha virt. eigenvalues -- 0.67312 0.69273 0.72327 0.74893 0.76361 Alpha virt. eigenvalues -- 0.78378 0.80237 0.81052 0.84115 0.88152 Alpha virt. eigenvalues -- 0.93160 0.94346 0.98869 0.99109 1.00943 Alpha virt. eigenvalues -- 1.03212 1.04431 1.08769 1.09654 1.12280 Alpha virt. eigenvalues -- 1.18312 1.19730 1.22189 1.35419 1.42937 Alpha virt. eigenvalues -- 1.52002 1.65756 1.66251 1.68603 1.74168 Alpha virt. eigenvalues -- 1.82076 1.96107 2.66240 2.68112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249014 -0.113902 -0.118909 0.125734 0.002437 0.002589 2 C -0.113902 4.988221 0.552407 -0.000193 0.377018 -0.029322 3 C -0.118909 0.552407 4.981993 0.000337 -0.029128 0.377957 4 H 0.125734 -0.000193 0.000337 0.415112 0.000001 -0.000005 5 H 0.002437 0.377018 -0.029128 0.000001 0.433139 -0.000919 6 H 0.002589 -0.029322 0.377957 -0.000005 -0.000919 0.429079 7 N 0.303487 0.264260 -0.050612 -0.009398 -0.027960 0.002419 8 N 0.348020 -0.050235 0.270531 -0.019598 0.002420 -0.027502 9 C -0.037340 -0.035395 0.002384 0.001406 0.000171 -0.000035 10 H -0.000338 0.000092 -0.000005 -0.000039 0.000031 0.000000 11 H 0.001854 -0.002329 0.000196 0.000009 0.000820 0.000000 12 H -0.001739 0.001774 -0.000118 0.000907 0.000001 0.000001 13 C -0.038083 0.002486 -0.035116 0.001630 -0.000031 0.000016 14 H 0.002395 0.000223 -0.003033 0.000039 0.000001 0.000887 15 H -0.000830 -0.000031 0.000169 -0.000081 0.000000 0.000042 16 H 0.001474 -0.000105 0.001666 -0.001983 0.000001 0.000004 17 Cl -0.129596 -0.000110 -0.000201 0.167873 0.000002 0.000003 7 8 9 10 11 12 1 C 0.303487 0.348020 -0.037340 -0.000338 0.001854 -0.001739 2 C 0.264260 -0.050235 -0.035395 0.000092 -0.002329 0.001774 3 C -0.050612 0.270531 0.002384 -0.000005 0.000196 -0.000118 4 H -0.009398 -0.019598 0.001406 -0.000039 0.000009 0.000907 5 H -0.027960 0.002420 0.000171 0.000031 0.000820 0.000001 6 H 0.002419 -0.027502 -0.000035 0.000000 0.000000 0.000001 7 N 7.093111 -0.059879 0.224753 -0.036844 -0.028689 -0.025997 8 N -0.059879 7.061880 0.001555 -0.000010 -0.000053 0.000056 9 C 0.224753 0.001555 5.146629 0.364970 0.366137 0.366171 10 H -0.036844 -0.000010 0.364970 0.475775 -0.030513 -0.025506 11 H -0.028689 -0.000053 0.366137 -0.030513 0.478217 -0.021475 12 H -0.025997 0.000056 0.366171 -0.025506 -0.021475 0.424811 13 C 0.001652 0.217658 -0.000018 0.000000 0.000000 -0.000001 14 H -0.000043 -0.029055 0.000000 0.000000 0.000000 0.000000 15 H -0.000007 -0.035801 0.000000 0.000000 0.000000 0.000000 16 H 0.000090 -0.026496 0.000000 0.000000 0.000000 -0.000001 17 Cl 0.001719 -0.001530 -0.000136 -0.000024 0.000005 0.001099 13 14 15 16 17 1 C -0.038083 0.002395 -0.000830 0.001474 -0.129596 2 C 0.002486 0.000223 -0.000031 -0.000105 -0.000110 3 C -0.035116 -0.003033 0.000169 0.001666 -0.000201 4 H 0.001630 0.000039 -0.000081 -0.001983 0.167873 5 H -0.000031 0.000001 0.000000 0.000001 0.000002 6 H 0.000016 0.000887 0.000042 0.000004 0.000003 7 N 0.001652 -0.000043 -0.000007 0.000090 0.001719 8 N 0.217658 -0.029055 -0.035801 -0.026496 -0.001530 9 C -0.000018 0.000000 0.000000 0.000000 -0.000136 10 H 0.000000 0.000000 0.000000 0.000000 -0.000024 11 H 0.000000 0.000000 0.000000 0.000000 0.000005 12 H -0.000001 0.000000 0.000000 -0.000001 0.001099 13 C 5.202054 0.356212 0.366403 0.341548 -0.006079 14 H 0.356212 0.498225 -0.031192 -0.018029 0.000257 15 H 0.366403 -0.031192 0.473604 -0.022574 0.000022 16 H 0.341548 -0.018029 -0.022574 0.396574 0.020059 17 Cl -0.006079 0.000257 0.000022 0.020059 17.683825 Mulliken charges: 1 1 C 0.403735 2 C 0.045141 3 C 0.049481 4 H 0.318249 5 H 0.241998 6 H 0.244786 7 N -0.652062 8 N -0.651962 9 C -0.401254 10 H 0.252412 11 H 0.235819 12 H 0.280017 13 C -0.410332 14 H 0.223114 15 H 0.250274 16 H 0.307772 17 Cl -0.737187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.721984 2 C 0.287138 3 C 0.294267 7 N -0.652062 8 N -0.651962 9 C 0.366994 13 C 0.370829 17 Cl -0.737187 Electronic spatial extent (au): = 1488.7287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7241 Y= 2.5944 Z= 0.4897 Tot= 12.0177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0385 YY= -40.5314 ZZ= -58.1360 XY= 10.6053 XZ= 2.0580 YZ= -0.6097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8032 YY= 16.7039 ZZ= -0.9007 XY= 10.6053 XZ= 2.0580 YZ= -0.6097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.1943 YYY= 6.8786 ZZZ= 2.7680 XYY= -17.8977 XXY= 18.6256 XXZ= -1.2396 XZZ= 0.4020 YZZ= -0.6467 YYZ= 0.0604 XYZ= 0.7876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.5830 YYYY= -619.7442 ZZZZ= -73.3228 XXXY= 67.0072 XXXZ= 18.4221 YYYX= 33.6767 YYYZ= -3.7609 ZZZX= -0.8877 ZZZY= 0.5142 XXYY= -295.4819 XXZZ= -217.9544 YYZZ= -130.3475 XXYZ= -3.3971 YYXZ= 4.0960 ZZXY= 9.6107 N-N= 4.220702572281D+02 E-N=-2.637507721882D+03 KE= 7.574578152430D+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 -0.007653205 -0.083394013 -0.010808079 2 6 0.047564426 0.016152078 -0.000011188 3 6 -0.049480379 0.018578447 -0.000488126 4 1 0.002334546 0.026794310 0.001907455 5 1 -0.010000547 -0.003409689 0.000643061 6 1 0.010182304 -0.002931098 0.000487865 7 7 0.062166748 -0.004740125 0.003558271 8 7 -0.063122491 0.000250067 0.002685936 9 6 0.009771688 0.000482053 -0.002270324 10 1 -0.005642183 0.002099272 -0.015404260 11 1 -0.006952888 -0.011084799 0.008041087 12 1 0.001075165 0.013535813 0.007208911 13 6 -0.005386948 0.000842516 -0.000297336 14 1 0.006366759 -0.013028056 0.006709698 15 1 0.004740850 0.003420756 -0.015046746 16 1 -0.004073854 0.016090086 0.006628640 17 17 0.008110010 0.020342383 0.006455134 ------------------------------------------------------------------- Cartesian Forces: Max 0.083394013 RMS 0.021476411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055237699 RMS 0.013458356 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00580 0.00766 0.00766 0.01131 0.01210 Eigenvalues --- 0.01299 0.01500 0.01616 0.01648 0.01743 Eigenvalues --- 0.07537 0.07537 0.07537 0.07537 0.07842 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22804 Eigenvalues --- 0.23565 0.25000 0.25000 0.25000 0.35740 Eigenvalues --- 0.35740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38010 0.38010 0.38010 Eigenvalues --- 0.38563 0.39019 0.43294 0.43294 0.43294 RFO step: Lambda=-3.84305602D-02 EMin= 5.79871437D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.06491857 RMS(Int)= 0.00103651 Iteration 2 RMS(Cart)= 0.00211654 RMS(Int)= 0.00033162 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00033161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01051 0.04714 0.00000 0.09586 0.09586 2.10637 R2 2.67308 -0.04788 0.00000 -0.08758 -0.08761 2.58548 R3 2.67308 -0.05524 0.00000 -0.10131 -0.10127 2.57182 R4 2.67309 -0.04882 0.00000 -0.08649 -0.08650 2.58658 R5 2.01051 0.00864 0.00000 0.01756 0.01756 2.02808 R6 2.67308 -0.01632 0.00000 -0.02859 -0.02865 2.64444 R7 2.01051 0.00836 0.00000 0.01699 0.01699 2.02751 R8 2.67308 -0.01710 0.00000 -0.03073 -0.03068 2.64240 R9 3.46683 0.02281 0.00000 0.16617 0.16617 3.63300 R10 2.77790 0.00322 0.00000 0.00692 0.00692 2.78482 R11 2.77790 0.00383 0.00000 0.00824 0.00824 2.78613 R12 2.02201 0.01653 0.00000 0.03425 0.03425 2.05626 R13 2.02201 0.01521 0.00000 0.03152 0.03152 2.05353 R14 2.02201 0.01523 0.00000 0.03157 0.03157 2.05357 R15 2.02201 0.01562 0.00000 0.03236 0.03236 2.05437 R16 2.02201 0.01612 0.00000 0.03341 0.03341 2.05541 R17 2.02201 0.01682 0.00000 0.03486 0.03486 2.05687 A1 2.19911 0.01504 0.00000 0.06148 0.06105 2.26016 A2 2.19911 -0.00599 0.00000 -0.02873 -0.02900 2.17011 A3 1.88496 -0.00906 0.00000 -0.03275 -0.03295 1.85200 A4 2.19911 0.01031 0.00000 0.03706 0.03705 2.23617 A5 1.88496 -0.00839 0.00000 -0.02163 -0.02165 1.86331 A6 2.19912 -0.00192 0.00000 -0.01543 -0.01544 2.18368 A7 2.19911 0.00993 0.00000 0.03684 0.03677 2.23589 A8 1.88496 -0.00676 0.00000 -0.01749 -0.01740 1.86756 A9 2.19912 -0.00317 0.00000 -0.01935 -0.01941 2.17971 A10 2.64521 0.00207 0.00000 0.00612 0.00612 2.65133 A11 1.88496 0.01144 0.00000 0.03488 0.03487 1.91982 A12 2.19912 -0.01188 0.00000 -0.03564 -0.03563 2.16348 A13 2.19911 0.00045 0.00000 0.00076 0.00076 2.19987 A14 1.88496 0.01277 0.00000 0.03699 0.03713 1.92209 A15 2.19912 -0.01722 0.00000 -0.05047 -0.05056 2.14855 A16 2.19911 0.00445 0.00000 0.01347 0.01339 2.21250 A17 1.91063 0.00192 0.00000 0.00937 0.00939 1.92002 A18 1.91063 -0.00257 0.00000 -0.01116 -0.01120 1.89943 A19 1.91063 -0.00289 0.00000 -0.01337 -0.01341 1.89722 A20 1.91063 0.00109 0.00000 0.00662 0.00665 1.91728 A21 1.91063 0.00059 0.00000 0.00282 0.00285 1.91348 A22 1.91063 0.00185 0.00000 0.00571 0.00560 1.91623 A23 1.91063 -0.00319 0.00000 -0.01164 -0.01171 1.89892 A24 1.91063 0.00175 0.00000 0.00694 0.00692 1.91755 A25 1.91063 -0.00660 0.00000 -0.02977 -0.02988 1.88075 A26 1.91063 0.00188 0.00000 0.01103 0.01104 1.92168 A27 1.91063 0.00535 0.00000 0.02412 0.02396 1.93459 A28 1.91063 0.00080 0.00000 -0.00069 -0.00075 1.90988 D1 2.39665 -0.00094 0.00000 -0.01387 -0.01423 2.38241 D2 -0.74495 0.00218 0.00000 0.03779 0.03816 -0.70679 D3 3.14159 0.00253 0.00000 0.04160 0.04279 -3.09880 D4 0.00000 0.00227 0.00000 0.03709 0.03812 0.03812 D5 0.00000 -0.00012 0.00000 -0.00234 -0.00223 -0.00223 D6 3.14159 -0.00039 0.00000 -0.00685 -0.00691 3.13469 D7 3.14159 -0.00252 0.00000 -0.04139 -0.03982 3.10177 D8 0.00000 -0.00194 0.00000 -0.03163 -0.03034 -0.03034 D9 0.00000 0.00014 0.00000 0.00254 0.00225 0.00225 D10 3.14159 0.00072 0.00000 0.01231 0.01173 -3.12986 D11 0.00000 -0.00002 0.00000 -0.00038 -0.00024 -0.00024 D12 3.14159 0.00050 0.00000 0.00804 0.00818 -3.13341 D13 3.14159 -0.00050 0.00000 -0.00810 -0.00840 3.13319 D14 0.00000 0.00003 0.00000 0.00033 0.00002 0.00002 D15 0.00000 0.00006 0.00000 0.00125 0.00138 0.00138 D16 3.14159 0.00033 0.00000 0.00575 0.00618 -3.13542 D17 3.14159 -0.00042 0.00000 -0.00647 -0.00646 3.13513 D18 0.00000 -0.00015 0.00000 -0.00197 -0.00167 -0.00167 D19 0.00000 -0.00010 0.00000 -0.00177 -0.00143 -0.00143 D20 3.14159 -0.00068 0.00000 -0.01154 -0.01135 3.13025 D21 3.14159 0.00042 0.00000 0.00665 0.00665 -3.13495 D22 0.00000 -0.00015 0.00000 -0.00312 -0.00327 -0.00327 D23 1.56614 0.00019 0.00000 0.00614 0.00621 1.57234 D24 -2.62265 0.00112 0.00000 0.01316 0.01317 -2.60948 D25 -0.52826 0.00005 0.00000 0.00514 0.00526 -0.52300 D26 -1.57546 -0.00013 0.00000 0.00085 0.00078 -1.57468 D27 0.51894 0.00081 0.00000 0.00786 0.00774 0.52668 D28 2.61333 -0.00026 0.00000 -0.00016 -0.00017 2.61317 D29 2.68300 -0.00143 0.00000 -0.02277 -0.02251 2.66049 D30 -1.50579 -0.00001 0.00000 -0.01213 -0.01198 -1.51777 D31 0.58861 -0.00199 0.00000 -0.02695 -0.02681 0.56180 D32 -0.45859 -0.00075 0.00000 -0.01129 -0.01140 -0.46999 D33 1.63580 0.00067 0.00000 -0.00065 -0.00087 1.63493 D34 -2.55299 -0.00131 0.00000 -0.01547 -0.01569 -2.56868 Item Value Threshold Converged? Maximum Force 0.055238 0.000450 NO RMS Force 0.013458 0.000300 NO Maximum Displacement 0.281140 0.001800 NO RMS Displacement 0.066110 0.001200 NO Predicted change in Energy=-2.070925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306230 1.190022 -0.026485 2 6 0 -0.988796 -0.971768 -0.005490 3 6 0 0.379949 -0.965400 -0.006110 4 1 0 -0.257588 2.303289 0.000024 5 1 0 -1.647402 -1.819004 0.009093 6 1 0 1.046002 -1.806416 0.008072 7 7 0 -1.398554 0.366222 -0.017040 8 7 0 0.782615 0.373615 -0.017972 9 6 0 -2.791764 0.846464 -0.013313 10 1 0 -3.148928 0.960748 -1.034779 11 1 0 -3.409789 0.125672 0.515252 12 1 0 -2.828284 1.805849 0.495775 13 6 0 2.167721 0.878731 -0.009554 14 1 0 2.806232 0.142414 0.472089 15 1 0 2.503205 1.054711 -1.029125 16 1 0 2.175411 1.817499 0.541240 17 17 0 0.489332 3.953458 0.644275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.267085 0.000000 3 C 2.262101 1.368760 0.000000 4 H 1.114644 3.355696 3.330288 0.000000 5 H 3.294578 1.073211 2.199778 4.350283 0.000000 6 H 3.287608 2.199369 1.072910 4.311507 2.693433 7 N 1.368177 1.399376 2.221804 2.248182 2.199505 8 N 1.360946 2.224434 1.398300 2.192256 3.273116 9 C 2.509200 2.560609 3.652762 2.923108 2.900825 10 H 3.024923 3.075748 4.149842 3.351579 3.327352 11 H 3.325417 2.708644 3.977986 3.865727 2.672821 12 H 2.648161 3.368997 4.269013 2.664900 3.843293 13 C 2.493516 3.658956 2.568454 2.812753 4.672609 14 H 3.321668 3.983932 2.709755 3.778786 4.888392 15 H 2.986054 4.165155 3.104130 3.200011 5.153995 16 H 2.621942 4.253367 3.356755 2.539369 5.302946 17 Cl 2.952866 5.183137 4.962875 1.922500 6.187924 6 7 8 9 10 6 H 0.000000 7 N 3.270603 0.000000 8 N 2.196039 2.181182 0.000000 9 C 4.665477 1.473662 3.605522 0.000000 10 H 5.132463 2.110228 4.103127 1.088127 0.000000 11 H 4.883059 2.094341 4.233444 1.086682 1.779887 12 H 5.319437 2.092757 3.918395 1.086704 1.777528 13 C 2.910082 3.602921 1.474358 4.959591 5.415217 14 H 2.666769 4.239052 2.094908 5.662937 6.197116 15 H 3.374206 4.089261 2.108732 5.395547 5.652917 16 H 3.833092 3.897577 2.082643 5.091489 5.618403 17 Cl 5.821579 4.107275 3.652377 4.566336 5.001247 11 12 13 14 15 11 H 0.000000 12 H 1.778067 0.000000 13 C 5.652533 5.106365 0.000000 14 H 6.216193 5.874976 1.087124 0.000000 15 H 6.181562 5.595918 1.087678 1.782626 0.000000 16 H 5.835873 5.003915 1.088448 1.791264 1.776327 17 Cl 5.465504 3.954852 3.563485 4.463376 3.906236 16 17 16 H 0.000000 17 Cl 2.723196 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096667 -0.168734 0.171392 2 6 0 -2.323388 0.101246 -0.158002 3 6 0 -1.749035 1.343597 -0.144261 4 1 0 0.929088 -0.585106 0.301363 5 1 0 -3.357736 -0.148988 -0.296884 6 1 0 -2.227454 2.295664 -0.270035 7 7 0 -1.290800 -0.822869 0.037000 8 7 0 -0.378011 1.158017 0.058455 9 6 0 -1.436903 -2.288381 0.088057 10 1 0 -1.616208 -2.609221 1.112230 11 1 0 -2.273263 -2.579618 -0.541674 12 1 0 -0.521843 -2.742902 -0.282080 13 6 0 0.653255 2.209034 0.133184 14 1 0 0.318855 3.069439 -0.441026 15 1 0 0.817522 2.492647 1.170308 16 1 0 1.573589 1.801142 -0.280734 17 17 0 2.809150 -0.618804 -0.098934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474629 1.0827829 0.7305226 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.2747863471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.74D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001367 0.001055 -0.000138 Ang= -0.20 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.774615489 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.006978643 -0.026556147 -0.007524774 2 6 0.010287623 0.001012475 0.000092755 3 6 -0.009895217 0.001037557 -0.000317089 4 1 0.000949992 0.001099222 0.004215621 5 1 -0.004201773 0.002093375 0.000244052 6 1 0.004245649 0.002110456 0.000117725 7 7 0.009811065 0.004306808 0.001677376 8 7 -0.009760003 0.003059132 0.000503450 9 6 -0.000227558 0.000443152 -0.001161195 10 1 -0.001352525 0.000221253 -0.002890599 11 1 -0.001937187 -0.001588139 0.001858857 12 1 0.000201471 0.002686599 0.001312372 13 6 0.004416734 0.000176785 0.001083463 14 1 0.001397690 -0.002150837 0.001377960 15 1 0.001038779 0.000342470 -0.002878195 16 1 -0.001715236 0.005670854 0.000303463 17 17 0.003719137 0.006034985 0.001984755 ------------------------------------------------------------------- Cartesian Forces: Max 0.026556147 RMS 0.005354259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012344064 RMS 0.003279655 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-02 DEPred=-2.07D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4860D-01 Trust test= 9.70D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00764 0.00766 0.01141 0.01215 Eigenvalues --- 0.01296 0.01498 0.01608 0.01657 0.01752 Eigenvalues --- 0.07520 0.07570 0.07665 0.07730 0.08014 Eigenvalues --- 0.15128 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.22817 Eigenvalues --- 0.24332 0.24933 0.24999 0.25451 0.34841 Eigenvalues --- 0.35740 0.37052 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37316 0.37843 0.38010 0.38019 Eigenvalues --- 0.38638 0.39093 0.43215 0.43294 0.46717 RFO step: Lambda=-3.72730721D-03 EMin= 5.79583887D-03 Quartic linear search produced a step of 0.25801. Iteration 1 RMS(Cart)= 0.07632639 RMS(Int)= 0.00363427 Iteration 2 RMS(Cart)= 0.00370009 RMS(Int)= 0.00097520 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00097516 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10637 0.00748 0.02473 -0.00142 0.02331 2.12968 R2 2.58548 -0.01234 -0.02260 -0.01377 -0.03597 2.54951 R3 2.57182 -0.01181 -0.02613 -0.00867 -0.03436 2.53746 R4 2.58658 -0.00361 -0.02232 0.01450 -0.00833 2.57825 R5 2.02808 0.00093 0.00453 -0.00170 0.00283 2.03091 R6 2.64444 -0.00171 -0.00739 0.00330 -0.00428 2.64016 R7 2.02751 0.00098 0.00438 -0.00137 0.00302 2.03052 R8 2.64240 -0.00296 -0.00792 0.00016 -0.00787 2.63453 R9 3.63300 0.00729 0.04287 0.04285 0.08572 3.71872 R10 2.78482 0.00371 0.00179 0.01097 0.01276 2.79757 R11 2.78613 0.00621 0.00212 0.01929 0.02142 2.80755 R12 2.05626 0.00318 0.00884 0.00134 0.01018 2.06644 R13 2.05353 0.00306 0.00813 0.00167 0.00981 2.06334 R14 2.05357 0.00298 0.00814 0.00140 0.00954 2.06311 R15 2.05437 0.00289 0.00835 0.00088 0.00923 2.06359 R16 2.05541 0.00307 0.00862 0.00121 0.00983 2.06525 R17 2.05687 0.00503 0.00899 0.00734 0.01634 2.07320 A1 2.26016 0.00332 0.01575 0.01349 0.02562 2.28578 A2 2.17011 -0.00893 -0.00748 -0.05136 -0.06088 2.10923 A3 1.85200 0.00553 -0.00850 0.03348 0.02402 1.87602 A4 2.23617 0.00501 0.00956 0.02375 0.03337 2.26953 A5 1.86331 -0.00069 -0.00558 0.00691 0.00109 1.86440 A6 2.18368 -0.00432 -0.00398 -0.03075 -0.03464 2.14904 A7 2.23589 0.00550 0.00949 0.02673 0.03628 2.27217 A8 1.86756 -0.00160 -0.00449 0.00038 -0.00425 1.86330 A9 2.17971 -0.00390 -0.00501 -0.02713 -0.03207 2.14763 A10 2.65133 -0.00150 0.00158 -0.00916 -0.00759 2.64374 A11 1.91982 -0.00212 0.00900 -0.02237 -0.01271 1.90711 A12 2.16348 -0.00036 -0.00919 0.00942 -0.00009 2.16339 A13 2.19987 0.00248 0.00020 0.01292 0.01276 2.21263 A14 1.92209 -0.00112 0.00958 -0.01841 -0.00818 1.91391 A15 2.14855 -0.00347 -0.01304 -0.00154 -0.01508 2.13348 A16 2.21250 0.00459 0.00345 0.01976 0.02278 2.23528 A17 1.92002 0.00047 0.00242 0.00106 0.00348 1.92350 A18 1.89943 0.00054 -0.00289 0.00802 0.00511 1.90454 A19 1.89722 -0.00065 -0.00346 -0.00149 -0.00496 1.89226 A20 1.91728 -0.00020 0.00171 -0.00204 -0.00034 1.91694 A21 1.91348 0.00001 0.00073 -0.00141 -0.00066 1.91282 A22 1.91623 -0.00017 0.00144 -0.00409 -0.00267 1.91357 A23 1.89892 0.00020 -0.00302 0.00875 0.00572 1.90464 A24 1.91755 0.00000 0.00178 -0.00505 -0.00332 1.91423 A25 1.88075 -0.00189 -0.00771 -0.00546 -0.01325 1.86750 A26 1.92168 0.00018 0.00285 -0.00094 0.00190 1.92358 A27 1.93459 0.00181 0.00618 0.01217 0.01832 1.95291 A28 1.90988 -0.00034 -0.00019 -0.00955 -0.00988 1.90000 D1 2.38241 -0.00034 -0.00367 0.02117 0.01855 2.40096 D2 -0.70679 0.00195 0.00984 0.14658 0.15538 -0.55141 D3 -3.09880 0.00228 0.01104 0.10695 0.12153 -2.97727 D4 0.03812 0.00214 0.00983 0.10221 0.11523 0.15335 D5 -0.00223 -0.00004 -0.00058 -0.00281 -0.00357 -0.00580 D6 3.13469 -0.00017 -0.00178 -0.00756 -0.00986 3.12482 D7 3.10177 -0.00183 -0.01027 -0.10167 -0.10812 2.99365 D8 -0.03034 -0.00148 -0.00783 -0.08078 -0.08565 -0.11599 D9 0.00225 -0.00003 0.00058 -0.00104 -0.00073 0.00152 D10 -3.12986 0.00032 0.00303 0.01985 0.02175 -3.10812 D11 -0.00024 0.00004 -0.00006 0.00151 0.00205 0.00181 D12 -3.13341 0.00020 0.00211 0.00461 0.00705 -3.12636 D13 3.13319 -0.00028 -0.00217 -0.00914 -0.01174 3.12146 D14 0.00002 -0.00011 0.00001 -0.00605 -0.00674 -0.00672 D15 0.00138 0.00009 0.00036 0.00561 0.00651 0.00789 D16 -3.13542 0.00024 0.00159 0.01049 0.01308 -3.12234 D17 3.13513 -0.00016 -0.00167 -0.00432 -0.00571 3.12942 D18 -0.00167 -0.00001 -0.00043 0.00056 0.00086 -0.00082 D19 -0.00143 0.00010 -0.00037 0.00457 0.00481 0.00338 D20 3.13025 -0.00032 -0.00293 -0.01743 -0.01961 3.11064 D21 -3.13495 0.00020 0.00171 0.00722 0.00896 -3.12598 D22 -0.00327 -0.00022 -0.00084 -0.01478 -0.01545 -0.01872 D23 1.57234 0.00020 0.00160 0.02304 0.02488 1.59722 D24 -2.60948 0.00058 0.00340 0.02618 0.02981 -2.57967 D25 -0.52300 0.00031 0.00136 0.02505 0.02666 -0.49633 D26 -1.57468 0.00003 0.00020 0.01744 0.01738 -1.55730 D27 0.52668 0.00041 0.00200 0.02057 0.02232 0.54900 D28 2.61317 0.00013 -0.00004 0.01944 0.01917 2.63233 D29 2.66049 -0.00096 -0.00581 -0.09588 -0.10144 2.55905 D30 -1.51777 -0.00061 -0.00309 -0.09468 -0.09759 -1.61536 D31 0.56180 -0.00215 -0.00692 -0.11230 -0.11893 0.44287 D32 -0.46999 -0.00050 -0.00294 -0.07116 -0.07433 -0.54432 D33 1.63493 -0.00016 -0.00022 -0.06996 -0.07048 1.56446 D34 -2.56868 -0.00169 -0.00405 -0.08757 -0.09182 -2.66050 Item Value Threshold Converged? Maximum Force 0.012344 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.337010 0.001800 NO RMS Displacement 0.076770 0.001200 NO Predicted change in Energy=-3.247711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322663 1.150922 -0.064544 2 6 0 -0.989289 -0.986542 -0.009497 3 6 0 0.375007 -0.974248 -0.008925 4 1 0 -0.229230 2.268400 0.047692 5 1 0 -1.673178 -1.814828 0.025743 6 1 0 1.075697 -1.788141 0.025323 7 7 0 -1.405642 0.346783 -0.038070 8 7 0 0.764987 0.363717 -0.046075 9 6 0 -2.801494 0.839821 -0.026560 10 1 0 -3.180499 0.924898 -1.048757 11 1 0 -3.421925 0.144012 0.541857 12 1 0 -2.816916 1.820729 0.452509 13 6 0 2.143596 0.917115 -0.024413 14 1 0 2.787312 0.251487 0.554419 15 1 0 2.518757 1.010488 -1.046629 16 1 0 2.080940 1.916822 0.423106 17 17 0 0.667670 3.864671 0.768777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239681 0.000000 3 C 2.237450 1.364351 0.000000 4 H 1.126980 3.342994 3.298950 0.000000 5 H 3.260018 1.074711 2.214235 4.331076 0.000000 6 H 3.256006 2.215387 1.074505 4.261321 2.749005 7 N 1.349142 1.397111 2.217359 2.254754 2.179038 8 N 1.342764 2.214051 1.394136 2.150599 3.270453 9 C 2.498566 2.572932 3.658048 2.943280 2.884960 10 H 3.031005 3.087890 4.162887 3.423038 3.306458 11 H 3.314667 2.738587 3.996318 3.866591 2.676106 12 H 2.633872 3.381485 4.267691 2.657143 3.835040 13 C 2.477642 3.665938 2.589479 2.731570 4.694017 14 H 3.296065 4.014154 2.763874 3.663910 4.944201 15 H 3.009631 4.167751 3.100269 3.214236 5.167659 16 H 2.569379 4.247702 3.384544 2.366733 5.308154 17 Cl 3.006595 5.185122 4.909746 1.967860 6.187760 6 7 8 9 10 6 H 0.000000 7 N 3.273982 0.000000 8 N 2.175345 2.170710 0.000000 9 C 4.684174 1.480413 3.598173 0.000000 10 H 5.160371 2.122692 4.109399 1.093513 0.000000 11 H 4.922258 2.107802 4.233694 1.091871 1.788330 12 H 5.325304 2.098780 3.898910 1.091753 1.785639 13 C 2.908830 3.594796 1.485692 4.945695 5.421746 14 H 2.714710 4.235681 2.112578 5.649640 6.215982 15 H 3.326232 4.105922 2.120172 5.419846 5.699899 16 H 3.859468 3.851488 2.089018 5.019989 5.552750 17 Cl 5.716073 4.162351 3.595850 4.670908 5.172437 11 12 13 14 15 11 H 0.000000 12 H 1.784768 0.000000 13 C 5.647422 5.064647 0.000000 14 H 6.210180 5.820677 1.092006 0.000000 15 H 6.210134 5.601188 1.092881 1.792083 0.000000 16 H 5.782601 4.898887 1.097093 1.813711 1.781361 17 Cl 5.533497 4.052168 3.390515 4.194512 3.855980 16 17 16 H 0.000000 17 Cl 2.431241 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161552 -0.191216 0.223385 2 6 0 -2.312762 0.264890 -0.201393 3 6 0 -1.630867 1.446474 -0.183147 4 1 0 0.859256 -0.661999 0.303371 5 1 0 -3.353629 0.070169 -0.384921 6 1 0 -1.978301 2.450086 -0.346284 7 7 0 -1.379437 -0.744456 0.047696 8 7 0 -0.298144 1.137402 0.085065 9 6 0 -1.641967 -2.200362 0.102825 10 1 0 -1.912491 -2.497169 1.119925 11 1 0 -2.456224 -2.443198 -0.582886 12 1 0 -0.735427 -2.726172 -0.203171 13 6 0 0.857722 2.066525 0.174436 14 1 0 0.692923 2.908670 -0.500925 15 1 0 0.965374 2.422177 1.202206 16 1 0 1.752286 1.492748 -0.097862 17 17 0 2.779168 -0.710812 -0.125613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205985 1.0678799 0.7344670 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 425.5990993103 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.46D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.001769 0.001512 0.032149 Ang= -3.69 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.777596383 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.002133693 0.009585741 -0.000103178 2 6 0.000326797 -0.005842658 0.000945019 3 6 -0.000791695 -0.004243540 -0.001030960 4 1 -0.003072601 -0.004756923 -0.000598182 5 1 -0.000531505 0.000870288 -0.000234050 6 1 0.000244179 0.000775922 -0.000418923 7 7 -0.002067508 0.001637752 0.000487565 8 7 0.003956679 -0.000256515 0.000469249 9 6 -0.000591498 -0.000010024 -0.000909860 10 1 0.000443603 -0.000434466 0.000442559 11 1 0.000660728 0.000294783 0.000091112 12 1 0.000371419 -0.000438540 -0.000245101 13 6 0.004166755 -0.001677807 -0.001465567 14 1 -0.001115024 0.000404959 0.000325074 15 1 -0.000252137 -0.001577038 -0.000174802 16 1 -0.001100621 0.001290788 0.000893208 17 17 0.001486121 0.004377279 0.001526837 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585741 RMS 0.002280583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007534637 RMS 0.001641258 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-03 DEPred=-3.25D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 9.18D-01 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00707 0.00766 0.01144 0.01213 Eigenvalues --- 0.01412 0.01484 0.01619 0.01675 0.01763 Eigenvalues --- 0.06943 0.07485 0.07570 0.07673 0.07913 Eigenvalues --- 0.14816 0.15962 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.16747 0.22847 Eigenvalues --- 0.24762 0.24993 0.25286 0.27582 0.34672 Eigenvalues --- 0.35805 0.36947 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37372 0.37988 0.38010 0.38306 Eigenvalues --- 0.38823 0.40031 0.43157 0.44142 0.51059 RFO step: Lambda=-1.27320456D-03 EMin= 5.94545167D-03 Quartic linear search produced a step of -0.01399. Iteration 1 RMS(Cart)= 0.04088985 RMS(Int)= 0.00113532 Iteration 2 RMS(Cart)= 0.00121060 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00007606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12968 -0.00042 -0.00033 0.00240 0.00208 2.13176 R2 2.54951 0.00287 0.00050 0.00101 0.00152 2.55103 R3 2.53746 0.00753 0.00048 0.01214 0.01262 2.55007 R4 2.57825 0.00017 0.00012 -0.00111 -0.00100 2.57725 R5 2.03091 -0.00034 -0.00004 -0.00050 -0.00054 2.03037 R6 2.64016 0.00401 0.00006 0.00798 0.00804 2.64820 R7 2.03052 -0.00044 -0.00004 -0.00072 -0.00076 2.02976 R8 2.63453 0.00423 0.00011 0.00828 0.00839 2.64292 R9 3.71872 0.00479 -0.00120 0.07390 0.07270 3.79142 R10 2.79757 -0.00103 -0.00018 -0.00049 -0.00066 2.79691 R11 2.80755 0.00099 -0.00030 0.00658 0.00628 2.81384 R12 2.06644 -0.00060 -0.00014 0.00002 -0.00012 2.06632 R13 2.06334 -0.00052 -0.00014 0.00020 0.00006 2.06340 R14 2.06311 -0.00051 -0.00013 0.00017 0.00004 2.06315 R15 2.06359 -0.00073 -0.00013 -0.00048 -0.00061 2.06299 R16 2.06525 -0.00006 -0.00014 0.00137 0.00124 2.06648 R17 2.07320 0.00160 -0.00023 0.00688 0.00665 2.07986 A1 2.28578 -0.00163 -0.00036 -0.00989 -0.01023 2.27556 A2 2.10923 0.00465 0.00085 0.01299 0.01376 2.12299 A3 1.87602 -0.00303 -0.00034 -0.00624 -0.00662 1.86940 A4 2.26953 0.00115 -0.00047 0.01368 0.01314 2.28267 A5 1.86440 -0.00032 -0.00002 -0.00277 -0.00289 1.86151 A6 2.14904 -0.00082 0.00048 -0.01044 -0.01004 2.13900 A7 2.27217 0.00030 -0.00051 0.00950 0.00900 2.28117 A8 1.86330 0.00082 0.00006 0.00190 0.00194 1.86524 A9 2.14763 -0.00112 0.00045 -0.01138 -0.01092 2.13672 A10 2.64374 0.00319 0.00011 0.01085 0.01095 2.65469 A11 1.90711 0.00234 0.00018 0.00679 0.00696 1.91407 A12 2.16339 -0.00079 0.00000 -0.00294 -0.00294 2.16044 A13 2.21263 -0.00155 -0.00018 -0.00379 -0.00397 2.20866 A14 1.91391 0.00018 0.00011 0.00048 0.00057 1.91448 A15 2.13348 0.00280 0.00021 0.00774 0.00796 2.14144 A16 2.23528 -0.00298 -0.00032 -0.00802 -0.00834 2.22695 A17 1.92350 -0.00035 -0.00005 -0.00119 -0.00124 1.92226 A18 1.90454 -0.00043 -0.00007 -0.00179 -0.00187 1.90267 A19 1.89226 -0.00038 0.00007 -0.00316 -0.00309 1.88917 A20 1.91694 0.00042 0.00000 0.00255 0.00255 1.91949 A21 1.91282 0.00045 0.00001 0.00302 0.00303 1.91585 A22 1.91357 0.00027 0.00004 0.00049 0.00052 1.91408 A23 1.90464 -0.00081 -0.00008 -0.00512 -0.00523 1.89941 A24 1.91423 -0.00079 0.00005 -0.00455 -0.00452 1.90971 A25 1.86750 -0.00116 0.00019 -0.00877 -0.00860 1.85890 A26 1.92358 0.00061 -0.00003 0.00296 0.00291 1.92650 A27 1.95291 0.00058 -0.00026 0.00489 0.00460 1.95751 A28 1.90000 0.00149 0.00014 0.01008 0.01021 1.91021 D1 2.40096 -0.00033 -0.00026 -0.02169 -0.02201 2.37895 D2 -0.55141 -0.00005 -0.00217 0.00295 0.00084 -0.55057 D3 -2.97727 -0.00010 -0.00170 0.03257 0.03064 -2.94663 D4 0.15335 0.00001 -0.00161 0.03864 0.03682 0.19017 D5 -0.00580 0.00029 0.00005 0.01214 0.01215 0.00635 D6 3.12482 0.00040 0.00014 0.01821 0.01832 -3.14004 D7 2.99365 -0.00032 0.00151 -0.02139 -0.02006 2.97359 D8 -0.11599 -0.00036 0.00120 -0.02747 -0.02649 -0.14248 D9 0.00152 -0.00003 0.00001 -0.00102 -0.00097 0.00056 D10 -3.10812 -0.00007 -0.00030 -0.00710 -0.00739 -3.11551 D11 0.00181 -0.00012 -0.00003 -0.00477 -0.00498 -0.00317 D12 -3.12636 -0.00014 -0.00010 -0.00671 -0.00705 -3.13341 D13 3.12146 0.00042 0.00016 0.01942 0.01961 3.14106 D14 -0.00672 0.00040 0.00009 0.01748 0.01754 0.01082 D15 0.00789 -0.00042 -0.00009 -0.01869 -0.01880 -0.01091 D16 -3.12234 -0.00055 -0.00018 -0.02498 -0.02520 3.13565 D17 3.12942 0.00010 0.00008 0.00379 0.00364 3.13306 D18 -0.00082 -0.00003 -0.00001 -0.00250 -0.00275 -0.00357 D19 0.00338 -0.00024 -0.00007 -0.01060 -0.01071 -0.00733 D20 3.11064 -0.00005 0.00027 -0.00368 -0.00349 3.10715 D21 -3.12598 -0.00026 -0.00013 -0.01255 -0.01275 -3.13873 D22 -0.01872 -0.00008 0.00022 -0.00564 -0.00553 -0.02425 D23 1.59722 0.00018 -0.00035 0.02611 0.02577 1.62300 D24 -2.57967 0.00021 -0.00042 0.02737 0.02697 -2.55270 D25 -0.49633 0.00007 -0.00037 0.02508 0.02472 -0.47162 D26 -1.55730 0.00034 -0.00024 0.03333 0.03308 -1.52422 D27 0.54900 0.00037 -0.00031 0.03459 0.03427 0.58326 D28 2.63233 0.00023 -0.00027 0.03230 0.03202 2.66435 D29 2.55905 -0.00063 0.00142 -0.08208 -0.08066 2.47838 D30 -1.61536 -0.00087 0.00136 -0.08445 -0.08309 -1.69844 D31 0.44287 -0.00018 0.00166 -0.07987 -0.07822 0.36465 D32 -0.54432 -0.00077 0.00104 -0.08960 -0.08855 -0.63288 D33 1.56446 -0.00101 0.00099 -0.09197 -0.09098 1.47348 D34 -2.66050 -0.00032 0.00128 -0.08739 -0.08611 -2.74661 Item Value Threshold Converged? Maximum Force 0.007535 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.177119 0.001800 NO RMS Displacement 0.040986 0.001200 NO Predicted change in Energy=-6.708023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323392 1.158660 -0.056716 2 6 0 -0.988551 -0.989359 -0.000229 3 6 0 0.375060 -0.976693 -0.020622 4 1 0 -0.244032 2.275411 0.081588 5 1 0 -1.682453 -1.809066 0.030938 6 1 0 1.083300 -1.784115 -0.007824 7 7 0 -1.403206 0.348882 -0.031882 8 7 0 0.768105 0.365200 -0.049756 9 6 0 -2.799732 0.839083 -0.032257 10 1 0 -3.179998 0.891574 -1.056108 11 1 0 -3.415566 0.159245 0.560046 12 1 0 -2.812958 1.833585 0.418031 13 6 0 2.155461 0.905849 -0.039036 14 1 0 2.774755 0.274337 0.600842 15 1 0 2.549287 0.916760 -1.059135 16 1 0 2.086145 1.937524 0.338047 17 17 0 0.630908 3.909226 0.850029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249358 0.000000 3 C 2.246969 1.363823 0.000000 4 H 1.128078 3.349586 3.312084 0.000000 5 H 3.265291 1.074426 2.220105 4.330655 0.000000 6 H 3.262069 2.219067 1.074103 4.271950 2.766137 7 N 1.349946 1.401367 2.217996 2.251238 2.176848 8 N 1.349441 2.218811 1.398574 2.165775 3.277069 9 C 2.496996 2.573830 3.657387 2.933871 2.874891 10 H 3.038143 3.074935 4.147419 3.439368 3.273800 11 H 3.307682 2.742918 3.999547 3.842617 2.675422 12 H 2.622756 3.387095 4.272416 2.628267 3.833639 13 C 2.491774 3.671258 2.591164 2.765469 4.701622 14 H 3.288301 4.015057 2.776657 3.658824 4.952985 15 H 3.052154 4.155824 3.064464 3.309051 5.150342 16 H 2.562876 4.258501 3.398399 2.368473 5.322930 17 Cl 3.049343 5.228932 4.969476 2.006333 6.222654 6 7 8 9 10 6 H 0.000000 7 N 3.276120 0.000000 8 N 2.172708 2.171446 0.000000 9 C 4.686117 1.480061 3.599212 0.000000 10 H 5.141392 2.121448 4.108202 1.093448 0.000000 11 H 4.933448 2.106165 4.232892 1.091903 1.789903 12 H 5.333847 2.096226 3.898588 1.091773 1.787509 13 C 2.895930 3.601996 1.489018 4.955647 5.431552 14 H 2.732896 4.226257 2.111440 5.638675 6.211726 15 H 3.247938 4.123098 2.120301 5.447249 5.729341 16 H 3.869874 3.851779 2.088019 5.021503 5.547066 17 Cl 5.775353 4.194215 3.659038 4.687590 5.221359 11 12 13 14 15 11 H 0.000000 12 H 1.785138 0.000000 13 C 5.652668 5.074918 0.000000 14 H 6.191524 5.804068 1.091685 0.000000 15 H 6.226962 5.637044 1.093536 1.794176 0.000000 16 H 5.786223 4.900858 1.100613 1.819185 1.791250 17 Cl 5.524527 4.044147 3.483528 4.227362 4.034840 16 17 16 H 0.000000 17 Cl 2.503487 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159624 -0.186378 0.232517 2 6 0 -2.325259 0.206233 -0.231695 3 6 0 -1.682973 1.408817 -0.196001 4 1 0 0.870790 -0.639505 0.306566 5 1 0 -3.354904 -0.034160 -0.422573 6 1 0 -2.052384 2.405122 -0.352869 7 7 0 -1.361362 -0.772360 0.045957 8 7 0 -0.339496 1.143161 0.087733 9 6 0 -1.585749 -2.233202 0.124511 10 1 0 -1.891430 -2.513242 1.136324 11 1 0 -2.362067 -2.512854 -0.590597 12 1 0 -0.651511 -2.736722 -0.131685 13 6 0 0.777707 2.122020 0.191969 14 1 0 0.626406 2.909531 -0.548781 15 1 0 0.796888 2.545835 1.199855 16 1 0 1.705662 1.557565 0.014094 17 17 0 2.827879 -0.675419 -0.133763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1853321 1.0505111 0.7235830 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 423.4634934301 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.45D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.002280 0.001111 -0.012144 Ang= 1.42 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778223573 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001925584 0.004464923 0.001124231 2 6 0.000029128 -0.001142134 -0.002157451 3 6 0.000245064 -0.000388444 0.000197572 4 1 -0.001220512 -0.004516055 -0.001054442 5 1 0.000138410 0.000165977 -0.000154462 6 1 -0.000166964 -0.000017848 0.000139234 7 7 -0.001676531 0.000930289 0.001774009 8 7 0.000471872 0.000605132 -0.000370122 9 6 -0.000373629 -0.000176571 0.000138659 10 1 0.000312919 -0.000313784 0.000547384 11 1 0.000274608 0.000496894 -0.000051558 12 1 -0.000026514 -0.000355623 -0.000352076 13 6 -0.000153262 0.000793449 -0.001822854 14 1 -0.000425131 0.001403610 0.000568122 15 1 -0.000110574 -0.001188822 0.000474145 16 1 -0.000091880 -0.000580946 0.001335340 17 17 0.000847413 -0.000180046 -0.000335730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516055 RMS 0.001205664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845547 RMS 0.000822167 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -6.27D-04 DEPred=-6.71D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.4270D+00 7.4691D-01 Trust test= 9.35D-01 RLast= 2.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00654 0.00770 0.01142 0.01216 Eigenvalues --- 0.01402 0.01602 0.01667 0.01766 0.02018 Eigenvalues --- 0.06427 0.07499 0.07648 0.07703 0.08353 Eigenvalues --- 0.14708 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16160 0.17241 0.22877 Eigenvalues --- 0.24963 0.25027 0.25444 0.28659 0.35223 Eigenvalues --- 0.35804 0.36875 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37376 0.38010 0.38053 0.38664 Eigenvalues --- 0.39027 0.42031 0.43466 0.46725 0.50689 RFO step: Lambda=-7.05323524D-04 EMin= 4.16021595D-03 Quartic linear search produced a step of -0.00600. Iteration 1 RMS(Cart)= 0.04837453 RMS(Int)= 0.00148246 Iteration 2 RMS(Cart)= 0.00179703 RMS(Int)= 0.00007675 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00007671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13176 -0.00485 -0.00001 -0.00879 -0.00880 2.12296 R2 2.55103 0.00102 -0.00001 0.00015 0.00012 2.55115 R3 2.55007 -0.00086 -0.00008 0.00206 0.00199 2.55206 R4 2.57725 0.00035 0.00001 -0.00120 -0.00119 2.57606 R5 2.03037 -0.00022 0.00000 -0.00051 -0.00051 2.02986 R6 2.64820 0.00107 -0.00005 0.00666 0.00658 2.65478 R7 2.02976 -0.00009 0.00000 -0.00031 -0.00031 2.02945 R8 2.64292 0.00045 -0.00005 0.00490 0.00488 2.64780 R9 3.79142 0.00009 -0.00044 0.05074 0.05031 3.84173 R10 2.79691 -0.00029 0.00000 -0.00035 -0.00035 2.79656 R11 2.81384 -0.00057 -0.00004 0.00343 0.00339 2.81723 R12 2.06632 -0.00064 0.00000 -0.00075 -0.00075 2.06557 R13 2.06340 -0.00049 0.00000 -0.00032 -0.00032 2.06308 R14 2.06315 -0.00047 0.00000 -0.00029 -0.00029 2.06287 R15 2.06299 -0.00072 0.00000 -0.00133 -0.00132 2.06166 R16 2.06648 -0.00049 -0.00001 0.00038 0.00037 2.06686 R17 2.07986 -0.00008 -0.00004 0.00499 0.00495 2.08481 A1 2.27556 0.00139 0.00006 0.00493 0.00497 2.28053 A2 2.12299 -0.00175 -0.00008 -0.00696 -0.00701 2.11598 A3 1.86940 0.00036 0.00004 -0.00155 -0.00173 1.86767 A4 2.28267 -0.00003 -0.00008 0.00960 0.00955 2.29222 A5 1.86151 0.00006 0.00002 -0.00109 -0.00128 1.86023 A6 2.13900 -0.00003 0.00006 -0.00847 -0.00838 2.13062 A7 2.28117 -0.00009 -0.00005 0.00718 0.00717 2.28834 A8 1.86524 -0.00010 -0.00001 0.00019 0.00005 1.86530 A9 2.13672 0.00020 0.00007 -0.00728 -0.00717 2.12955 A10 2.65469 -0.00197 -0.00007 -0.00173 -0.00180 2.65290 A11 1.91407 -0.00062 -0.00004 0.00178 0.00138 1.91545 A12 2.16044 0.00070 0.00002 0.00041 0.00035 2.16080 A13 2.20866 -0.00008 0.00002 -0.00204 -0.00209 2.20657 A14 1.91448 0.00031 0.00000 0.00109 0.00095 1.91543 A15 2.14144 -0.00138 -0.00005 -0.00226 -0.00228 2.13916 A16 2.22695 0.00107 0.00005 0.00088 0.00097 2.22792 A17 1.92226 -0.00032 0.00001 -0.00239 -0.00238 1.91988 A18 1.90267 0.00014 0.00001 -0.00007 -0.00006 1.90262 A19 1.88917 0.00012 0.00002 -0.00152 -0.00150 1.88766 A20 1.91949 0.00007 -0.00002 0.00192 0.00191 1.92140 A21 1.91585 0.00008 -0.00002 0.00219 0.00217 1.91802 A22 1.91408 -0.00009 0.00000 -0.00021 -0.00021 1.91387 A23 1.89941 0.00034 0.00003 -0.00284 -0.00285 1.89656 A24 1.90971 -0.00020 0.00003 -0.00134 -0.00131 1.90839 A25 1.85890 -0.00049 0.00005 -0.00964 -0.00962 1.84928 A26 1.92650 0.00011 -0.00002 0.00366 0.00364 1.93014 A27 1.95751 -0.00103 -0.00003 -0.00787 -0.00797 1.94954 A28 1.91021 0.00124 -0.00006 0.01749 0.01743 1.92764 D1 2.37895 0.00067 0.00013 0.08810 0.08823 2.46718 D2 -0.55057 0.00069 -0.00001 0.11312 0.11311 -0.43746 D3 -2.94663 -0.00054 -0.00018 -0.01939 -0.01950 -2.96613 D4 0.19017 -0.00017 -0.00022 0.01285 0.01276 0.20293 D5 0.00635 -0.00078 -0.00007 -0.04230 -0.04235 -0.03599 D6 -3.14004 -0.00041 -0.00011 -0.01006 -0.01009 3.13306 D7 2.97359 0.00057 0.00012 0.00708 0.00731 2.98090 D8 -0.14248 0.00072 0.00016 0.01837 0.01864 -0.12384 D9 0.00056 0.00040 0.00001 0.02606 0.02605 0.02661 D10 -3.11551 0.00055 0.00004 0.03735 0.03738 -3.07813 D11 -0.00317 0.00010 0.00003 0.00196 0.00213 -0.00104 D12 -3.13341 -0.00003 0.00004 -0.00645 -0.00627 -3.13968 D13 3.14106 -0.00046 -0.00012 -0.01703 -0.01712 3.12395 D14 0.01082 -0.00059 -0.00011 -0.02544 -0.02551 -0.01469 D15 -0.01091 0.00087 0.00011 0.04260 0.04274 0.03183 D16 3.13565 0.00048 0.00015 0.00923 0.00941 -3.13812 D17 3.13306 0.00036 -0.00002 0.02551 0.02565 -3.12448 D18 -0.00357 -0.00002 0.00002 -0.00786 -0.00768 -0.01125 D19 -0.00733 0.00013 0.00006 0.00024 0.00033 -0.00700 D20 3.10715 -0.00007 0.00002 -0.01181 -0.01179 3.09536 D21 -3.13873 0.00002 0.00008 -0.00743 -0.00724 3.13721 D22 -0.02425 -0.00019 0.00003 -0.01948 -0.01936 -0.04361 D23 1.62300 0.00001 -0.00015 0.02391 0.02376 1.64676 D24 -2.55270 -0.00001 -0.00016 0.02476 0.02460 -2.52810 D25 -0.47162 0.00002 -0.00015 0.02359 0.02344 -0.44817 D26 -1.52422 0.00044 -0.00020 0.06171 0.06151 -1.46271 D27 0.58326 0.00042 -0.00021 0.06256 0.06235 0.64562 D28 2.66435 0.00045 -0.00019 0.06139 0.06119 2.72554 D29 2.47838 -0.00094 0.00048 -0.10131 -0.10080 2.37759 D30 -1.69844 -0.00071 0.00050 -0.09939 -0.09889 -1.79733 D31 0.36465 0.00037 0.00047 -0.08479 -0.08435 0.28030 D32 -0.63288 -0.00074 0.00053 -0.08788 -0.08732 -0.72019 D33 1.47348 -0.00051 0.00055 -0.08596 -0.08541 1.38807 D34 -2.74661 0.00057 0.00052 -0.07136 -0.07087 -2.81748 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.182850 0.001800 NO RMS Displacement 0.048360 0.001200 NO Predicted change in Energy=-3.858668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330500 1.159700 -0.063284 2 6 0 -0.989517 -0.995071 -0.044058 3 6 0 0.373540 -0.978034 -0.053242 4 1 0 -0.246378 2.270084 0.085200 5 1 0 -1.688771 -1.810416 -0.035591 6 1 0 1.089764 -1.778267 -0.053462 7 7 0 -1.407151 0.346132 -0.025150 8 7 0 0.763423 0.367769 -0.059543 9 6 0 -2.805214 0.830970 -0.005593 10 1 0 -3.205139 0.859928 -1.022443 11 1 0 -3.405058 0.161826 0.614343 12 1 0 -2.811328 1.834196 0.424687 13 6 0 2.149686 0.914472 -0.015782 14 1 0 2.732981 0.330437 0.697602 15 1 0 2.593423 0.857056 -1.013807 16 1 0 2.050995 1.966279 0.302162 17 17 0 0.708375 3.919045 0.793913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253377 0.000000 3 C 2.250707 1.363195 0.000000 4 H 1.123422 3.351149 3.309643 0.000000 5 H 3.266076 1.074158 2.224028 4.329615 0.000000 6 H 3.263264 2.221913 1.073941 4.265401 2.778779 7 N 1.350009 1.404849 2.219249 2.249703 2.174883 8 N 1.350494 2.220444 1.401155 2.158575 3.279987 9 C 2.497118 2.575395 3.657765 2.937164 2.867798 10 H 3.045225 3.050777 4.138164 3.459722 3.225521 11 H 3.302701 2.758031 4.002843 3.834319 2.694029 12 H 2.616786 3.397568 4.275563 2.623780 3.841247 13 C 2.492733 3.674473 2.595704 2.754814 4.707352 14 H 3.263670 4.020451 2.800505 3.607471 4.967164 15 H 3.089403 4.148283 3.036136 3.356923 5.139018 16 H 2.540795 4.258424 3.407220 2.327508 5.325725 17 Cl 3.070511 5.266267 4.981082 2.032954 6.265869 6 7 8 9 10 6 H 0.000000 7 N 3.278483 0.000000 8 N 2.170715 2.170953 0.000000 9 C 4.688418 1.479876 3.598977 0.000000 10 H 5.132757 2.119279 4.113256 1.093052 0.000000 11 H 4.940986 2.105838 4.227619 1.091736 1.790637 12 H 5.338261 2.094852 3.894064 1.091622 1.788426 13 C 2.894080 3.601970 1.490814 4.955614 5.448898 14 H 2.776849 4.202774 2.110409 5.605054 6.204852 15 H 3.182480 4.152478 2.121066 5.492036 5.798569 16 H 3.882274 3.832856 2.084204 4.996640 5.532227 17 Cl 5.772596 4.232260 3.652805 4.745601 5.288945 11 12 13 14 15 11 H 0.000000 12 H 1.784742 0.000000 13 C 5.640808 5.064738 0.000000 14 H 6.140919 5.751099 1.090985 0.000000 15 H 6.254278 5.677623 1.093733 1.796031 0.000000 16 H 5.755173 4.865660 1.103234 1.815890 1.804543 17 Cl 5.573982 4.107462 3.429350 4.121458 4.024554 16 17 16 H 0.000000 17 Cl 2.420278 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172818 -0.202708 0.224396 2 6 0 -2.340044 0.256330 -0.188070 3 6 0 -1.662295 1.438896 -0.165829 4 1 0 0.844924 -0.675219 0.279256 5 1 0 -3.379269 0.037157 -0.348660 6 1 0 -1.999783 2.448939 -0.304625 7 7 0 -1.389754 -0.754638 0.032140 8 7 0 -0.318384 1.132768 0.086011 9 6 0 -1.652245 -2.209901 0.089958 10 1 0 -1.986153 -2.490035 1.092352 11 1 0 -2.419071 -2.462448 -0.644945 12 1 0 -0.725071 -2.732659 -0.152346 13 6 0 0.833709 2.076626 0.151884 14 1 0 0.731847 2.808469 -0.650785 15 1 0 0.840074 2.573035 1.126456 16 1 0 1.739340 1.458851 0.028144 17 17 0 2.839546 -0.692262 -0.113291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2234303 1.0356488 0.7184621 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 423.1682823113 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000609 0.000447 0.008184 Ang= -0.94 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778490945 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003155146 0.000775070 0.007150484 2 6 -0.001062154 0.001887369 0.001893759 3 6 0.001272284 0.002010722 -0.001340341 4 1 -0.001242112 -0.002574233 -0.001379066 5 1 0.000597853 -0.000442142 0.000243604 6 1 -0.000552918 -0.000515008 -0.000118762 7 7 -0.001549792 -0.000027501 -0.004053569 8 7 -0.000308728 -0.000097676 -0.001471025 9 6 0.000031209 -0.000437315 -0.000301548 10 1 -0.000238035 -0.000036417 0.000463898 11 1 0.000134988 0.000415519 -0.000049374 12 1 -0.000155963 -0.000336075 -0.000439292 13 6 -0.001289345 0.000455023 -0.001943242 14 1 0.000161037 0.000771441 0.000489873 15 1 -0.000082835 -0.000290130 0.000969997 16 1 0.001349125 -0.001086777 0.000331744 17 17 -0.000219759 -0.000471869 -0.000447141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150484 RMS 0.001546610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003361592 RMS 0.000795979 Search for a local minimum. Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.67D-04 DEPred=-3.86D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.4270D+00 9.1679D-01 Trust test= 6.93D-01 RLast= 3.06D-01 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00218 0.00661 0.00775 0.01175 0.01221 Eigenvalues --- 0.01568 0.01666 0.01755 0.01769 0.03271 Eigenvalues --- 0.06488 0.07517 0.07679 0.07720 0.08417 Eigenvalues --- 0.15539 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16023 0.16050 0.16667 0.17450 0.22865 Eigenvalues --- 0.24890 0.24979 0.26970 0.28385 0.35219 Eigenvalues --- 0.35757 0.37041 0.37230 0.37230 0.37231 Eigenvalues --- 0.37333 0.37377 0.38010 0.38040 0.38360 Eigenvalues --- 0.38718 0.41772 0.43607 0.46903 0.51959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.07779319D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91843 -0.91843 Iteration 1 RMS(Cart)= 0.04042884 RMS(Int)= 0.00120362 Iteration 2 RMS(Cart)= 0.00161595 RMS(Int)= 0.00016241 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00016240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12296 -0.00336 -0.00808 -0.00521 -0.01329 2.10967 R2 2.55115 0.00077 0.00011 0.00148 0.00160 2.55275 R3 2.55206 -0.00051 0.00183 0.00071 0.00263 2.55469 R4 2.57606 0.00034 -0.00109 0.00034 -0.00082 2.57525 R5 2.02986 -0.00005 -0.00047 -0.00005 -0.00051 2.02935 R6 2.65478 -0.00151 0.00604 -0.00202 0.00393 2.65871 R7 2.02945 0.00002 -0.00028 0.00002 -0.00026 2.02919 R8 2.64780 -0.00147 0.00448 -0.00183 0.00269 2.65049 R9 3.84173 -0.00064 0.04620 0.00342 0.04962 3.89135 R10 2.79656 0.00008 -0.00032 -0.00010 -0.00043 2.79613 R11 2.81723 0.00007 0.00312 0.00056 0.00367 2.82090 R12 2.06557 -0.00035 -0.00069 -0.00057 -0.00126 2.06431 R13 2.06308 -0.00036 -0.00029 -0.00063 -0.00092 2.06216 R14 2.06287 -0.00048 -0.00026 -0.00090 -0.00116 2.06170 R15 2.06166 -0.00001 -0.00122 0.00014 -0.00108 2.06059 R16 2.06686 -0.00090 0.00034 -0.00165 -0.00131 2.06555 R17 2.08481 -0.00106 0.00455 -0.00164 0.00290 2.08771 A1 2.28053 -0.00142 0.00456 -0.00296 0.00093 2.28146 A2 2.11598 0.00070 -0.00644 0.01430 0.00729 2.12327 A3 1.86767 0.00101 -0.00159 0.00397 0.00164 1.86931 A4 2.29222 -0.00094 0.00877 -0.00335 0.00541 2.29763 A5 1.86023 0.00040 -0.00118 0.00152 -0.00014 1.86009 A6 2.13062 0.00055 -0.00769 0.00249 -0.00522 2.12540 A7 2.28834 -0.00101 0.00658 -0.00422 0.00245 2.29079 A8 1.86530 0.00050 0.00005 0.00225 0.00209 1.86739 A9 2.12955 0.00052 -0.00659 0.00196 -0.00454 2.12501 A10 2.65290 0.00020 -0.00165 0.00317 0.00152 2.65442 A11 1.91545 -0.00106 0.00127 -0.00169 -0.00082 1.91463 A12 2.16080 0.00119 0.00032 0.00321 0.00349 2.16429 A13 2.20657 -0.00011 -0.00192 -0.00071 -0.00266 2.20392 A14 1.91543 -0.00079 0.00088 -0.00288 -0.00210 1.91333 A15 2.13916 0.00150 -0.00209 0.00671 0.00459 2.14375 A16 2.22792 -0.00070 0.00089 -0.00388 -0.00300 2.22492 A17 1.91988 0.00047 -0.00219 0.00261 0.00042 1.92030 A18 1.90262 0.00008 -0.00005 -0.00023 -0.00028 1.90234 A19 1.88766 0.00016 -0.00138 0.00018 -0.00120 1.88647 A20 1.92140 -0.00023 0.00175 -0.00056 0.00119 1.92259 A21 1.91802 -0.00031 0.00200 -0.00118 0.00081 1.91884 A22 1.91387 -0.00016 -0.00020 -0.00081 -0.00101 1.91286 A23 1.89656 0.00023 -0.00261 -0.00087 -0.00353 1.89303 A24 1.90839 0.00007 -0.00121 0.00066 -0.00056 1.90783 A25 1.84928 0.00173 -0.00884 0.00822 -0.00067 1.84861 A26 1.93014 -0.00026 0.00334 -0.00150 0.00183 1.93197 A27 1.94954 -0.00139 -0.00732 -0.00703 -0.01445 1.93509 A28 1.92764 -0.00027 0.01601 0.00101 0.01700 1.94464 D1 2.46718 0.00118 0.08103 0.06684 0.14792 2.61510 D2 -0.43746 -0.00075 0.10389 -0.02817 0.07567 -0.36179 D3 -2.96613 -0.00039 -0.01791 -0.00551 -0.02324 -2.98937 D4 0.20293 -0.00080 0.01172 -0.03574 -0.02381 0.17912 D5 -0.03599 0.00135 -0.03889 0.08055 0.04167 0.00568 D6 3.13306 0.00094 -0.00926 0.05032 0.04110 -3.10902 D7 2.98090 0.00037 0.00672 0.02088 0.02783 3.00873 D8 -0.12384 0.00042 0.01712 0.02251 0.03987 -0.08397 D9 0.02661 -0.00085 0.02392 -0.05297 -0.02908 -0.00247 D10 -3.07813 -0.00080 0.03433 -0.05134 -0.01704 -3.09517 D11 -0.00104 -0.00021 0.00196 -0.01019 -0.00815 -0.00918 D12 -3.13968 -0.00009 -0.00575 -0.00339 -0.00911 3.13440 D13 3.12395 0.00065 -0.01572 0.03634 0.02068 -3.13856 D14 -0.01469 0.00077 -0.02343 0.04314 0.01972 0.00503 D15 0.03183 -0.00136 0.03925 -0.07792 -0.03859 -0.00676 D16 -3.13812 -0.00091 0.00865 -0.04663 -0.03789 3.10718 D17 -3.12448 -0.00061 0.02356 -0.03675 -0.01314 -3.13762 D18 -0.01125 -0.00016 -0.00705 -0.00546 -0.01243 -0.02368 D19 -0.00700 0.00002 0.00030 0.00496 0.00528 -0.00173 D20 3.09536 0.00004 -0.01083 0.00350 -0.00726 3.08810 D21 3.13721 0.00013 -0.00665 0.01101 0.00442 -3.14156 D22 -0.04361 0.00014 -0.01778 0.00956 -0.00812 -0.05173 D23 1.64676 0.00042 0.02182 0.03918 0.06102 1.70778 D24 -2.52810 0.00048 0.02260 0.03996 0.06257 -2.46553 D25 -0.44817 0.00042 0.02153 0.03897 0.06051 -0.38766 D26 -1.46271 -0.00005 0.05649 0.00382 0.06030 -1.40241 D27 0.64562 0.00001 0.05727 0.00460 0.06185 0.70747 D28 2.72554 -0.00005 0.05620 0.00361 0.05980 2.78534 D29 2.37759 -0.00032 -0.09257 -0.02596 -0.11849 2.25910 D30 -1.79733 -0.00045 -0.09082 -0.02792 -0.11874 -1.91607 D31 0.28030 0.00024 -0.07747 -0.02179 -0.09929 0.18101 D32 -0.72019 -0.00028 -0.08019 -0.02410 -0.10427 -0.82446 D33 1.38807 -0.00041 -0.07844 -0.02607 -0.10452 1.28355 D34 -2.81748 0.00028 -0.06509 -0.01993 -0.08507 -2.90255 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.133342 0.001800 NO RMS Displacement 0.040231 0.001200 NO Predicted change in Energy=-3.413926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334736 1.161388 -0.009859 2 6 0 -0.989837 -0.996130 -0.049637 3 6 0 0.372338 -0.974771 -0.083472 4 1 0 -0.256759 2.264417 0.143658 5 1 0 -1.691251 -1.809241 -0.059748 6 1 0 1.092215 -1.770616 -0.121638 7 7 0 -1.411408 0.345551 -0.009374 8 7 0 0.761981 0.372336 -0.056773 9 6 0 -2.811754 0.823434 -0.004615 10 1 0 -3.213562 0.814336 -1.020379 11 1 0 -3.406269 0.174694 0.640761 12 1 0 -2.821230 1.840458 0.390187 13 6 0 2.151884 0.915152 -0.013779 14 1 0 2.709061 0.377313 0.753871 15 1 0 2.620622 0.786495 -0.992795 16 1 0 2.051867 1.983702 0.248359 17 17 0 0.749971 3.947587 0.771186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255133 0.000000 3 C 2.251344 1.362763 0.000000 4 H 1.116388 3.347527 3.307520 0.000000 5 H 3.266077 1.073887 2.226051 4.323636 0.000000 6 H 3.262719 2.222600 1.073801 4.262816 2.784421 7 N 1.350856 1.406930 2.220471 2.244700 2.173471 8 N 1.351885 2.222974 1.402580 2.158234 3.282930 9 C 2.499972 2.575310 3.657623 2.937077 2.861737 10 H 3.070706 3.027389 4.115505 3.492908 3.181729 11 H 3.291076 2.772475 4.015427 3.812279 2.714405 12 H 2.608414 3.404949 4.283543 2.610944 3.847024 13 C 2.498785 3.677593 2.596814 2.765296 4.711062 14 H 3.234619 4.026639 2.826579 3.567858 4.980536 15 H 3.137014 4.135543 2.997283 3.428572 5.118659 16 H 2.537469 4.268508 3.418111 2.327985 5.337815 17 Cl 3.090230 5.304811 5.010254 2.059212 6.308017 6 7 8 9 10 6 H 0.000000 7 N 3.280075 0.000000 8 N 2.169218 2.174070 0.000000 9 C 4.688684 1.479650 3.602470 0.000000 10 H 5.101905 2.118880 4.114467 1.092387 0.000000 11 H 4.960024 2.105075 4.230829 1.091248 1.790437 12 H 5.349474 2.093321 3.898019 1.091007 1.787889 13 C 2.889270 3.608533 1.492758 4.964494 5.459983 14 H 2.827420 4.190682 2.109097 5.590504 6.198099 15 H 3.103830 4.173585 2.121842 5.521647 5.834316 16 H 3.892651 3.839822 2.086483 5.006498 5.540925 17 Cl 5.797595 4.272645 3.669888 4.800843 5.360650 11 12 13 14 15 11 H 0.000000 12 H 1.783207 0.000000 13 C 5.645331 5.074568 0.000000 14 H 6.119731 5.732119 1.090415 0.000000 15 H 6.274251 5.712901 1.093042 1.796133 0.000000 16 H 5.763483 4.877264 1.104771 1.807742 1.815833 17 Cl 5.614808 4.163968 3.431791 4.072492 4.074735 16 17 16 H 0.000000 17 Cl 2.413529 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175415 -0.214117 0.169681 2 6 0 -2.349911 0.271434 -0.178789 3 6 0 -1.663210 1.447743 -0.135661 4 1 0 0.830132 -0.696905 0.215655 5 1 0 -3.393470 0.058987 -0.316931 6 1 0 -1.993419 2.464490 -0.236832 7 7 0 -1.405249 -0.752265 0.018967 8 7 0 -0.314799 1.127569 0.079997 9 6 0 -1.688654 -2.202617 0.093302 10 1 0 -2.054777 -2.461648 1.089378 11 1 0 -2.435842 -2.457603 -0.660034 12 1 0 -0.761967 -2.739861 -0.113862 13 6 0 0.843423 2.067341 0.140632 14 1 0 0.779895 2.748916 -0.708146 15 1 0 0.811466 2.620071 1.083081 16 1 0 1.748524 1.437495 0.072791 17 17 0 2.865435 -0.695280 -0.097226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2361555 1.0193401 0.7105114 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.2546141468 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000467 0.000669 0.002063 Ang= 0.25 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.778793684 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003062314 -0.003125607 0.001236793 2 6 -0.001638954 0.003732392 -0.002055974 3 6 0.001874723 0.002721761 -0.000332762 4 1 -0.000276888 0.000358648 -0.000807392 5 1 0.000833573 -0.000917090 0.000105759 6 1 -0.000676595 -0.000832643 0.000259343 7 7 0.000531089 -0.000448623 0.000076515 8 7 -0.002251595 0.000414882 0.001111791 9 6 0.000572013 -0.000489972 0.001209315 10 1 -0.000098944 -0.000040484 0.000050632 11 1 -0.000390374 0.000216768 0.000077280 12 1 -0.000300650 0.000059771 -0.000401510 13 6 -0.002593582 0.000714520 -0.000177277 14 1 0.000863650 0.000079606 0.000476085 15 1 -0.000280217 0.000555312 0.000711559 16 1 0.001410877 -0.001442884 -0.000698220 17 17 -0.000640439 -0.001556356 -0.000841939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732392 RMS 0.001274870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906895 RMS 0.000825190 Search for a local minimum. Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.03D-04 DEPred=-3.41D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.5419D+00 1.0933D+00 Trust test= 8.87D-01 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00661 0.00774 0.01189 0.01255 Eigenvalues --- 0.01521 0.01575 0.01669 0.01770 0.04621 Eigenvalues --- 0.07030 0.07514 0.07687 0.07794 0.08341 Eigenvalues --- 0.14877 0.15919 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16092 0.16287 0.17523 0.22892 Eigenvalues --- 0.24823 0.24981 0.25932 0.28355 0.35214 Eigenvalues --- 0.35748 0.36976 0.37189 0.37230 0.37232 Eigenvalues --- 0.37234 0.37382 0.37992 0.38013 0.38322 Eigenvalues --- 0.38688 0.41780 0.43578 0.45928 0.52675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.03418054D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42871 -0.48444 0.05573 Iteration 1 RMS(Cart)= 0.02610924 RMS(Int)= 0.00038950 Iteration 2 RMS(Cart)= 0.00043230 RMS(Int)= 0.00013847 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10967 -0.00147 -0.00521 -0.00027 -0.00548 2.10419 R2 2.55275 -0.00080 0.00068 -0.00125 -0.00051 2.55223 R3 2.55469 -0.00291 0.00102 -0.00441 -0.00330 2.55139 R4 2.57525 0.00009 -0.00028 0.00028 -0.00010 2.57515 R5 2.02935 0.00015 -0.00019 0.00046 0.00027 2.02962 R6 2.65871 -0.00259 0.00132 -0.00576 -0.00450 2.65422 R7 2.02919 0.00015 -0.00010 0.00036 0.00026 2.02945 R8 2.65049 -0.00237 0.00088 -0.00489 -0.00401 2.64648 R9 3.89135 -0.00184 0.01847 -0.02231 -0.00384 3.88751 R10 2.79613 0.00013 -0.00016 0.00002 -0.00015 2.79599 R11 2.82090 -0.00058 0.00139 -0.00185 -0.00046 2.82044 R12 2.06431 -0.00001 -0.00050 0.00016 -0.00034 2.06398 R13 2.06216 0.00013 -0.00038 0.00040 0.00003 2.06219 R14 2.06170 -0.00009 -0.00048 -0.00013 -0.00061 2.06109 R15 2.06059 0.00074 -0.00039 0.00208 0.00169 2.06228 R16 2.06555 -0.00082 -0.00058 -0.00189 -0.00247 2.06308 R17 2.08771 -0.00169 0.00097 -0.00454 -0.00357 2.08414 A1 2.28146 -0.00083 0.00012 -0.00616 -0.00675 2.27470 A2 2.12327 -0.00038 0.00351 0.00558 0.00846 2.13172 A3 1.86931 0.00125 0.00080 0.00280 0.00320 1.87251 A4 2.29763 -0.00135 0.00179 -0.00861 -0.00683 2.29080 A5 1.86009 0.00023 0.00001 0.00114 0.00099 1.86108 A6 2.12540 0.00113 -0.00177 0.00767 0.00589 2.13130 A7 2.29079 -0.00101 0.00065 -0.00688 -0.00621 2.28458 A8 1.86739 -0.00013 0.00089 -0.00014 0.00071 1.86810 A9 2.12501 0.00114 -0.00155 0.00701 0.00549 2.13049 A10 2.65442 -0.00059 0.00075 0.00067 0.00142 2.65584 A11 1.91463 -0.00104 -0.00043 -0.00244 -0.00282 1.91181 A12 2.16429 0.00089 0.00148 0.00223 0.00369 2.16798 A13 2.20392 0.00014 -0.00102 0.00013 -0.00090 2.20301 A14 1.91333 -0.00031 -0.00095 -0.00119 -0.00208 1.91125 A15 2.14375 0.00056 0.00209 0.00479 0.00675 2.15050 A16 2.22492 -0.00024 -0.00134 -0.00246 -0.00393 2.22099 A17 1.92030 -0.00011 0.00031 -0.00067 -0.00035 1.91995 A18 1.90234 0.00060 -0.00012 0.00330 0.00318 1.90552 A19 1.88647 0.00041 -0.00043 0.00220 0.00176 1.88823 A20 1.92259 -0.00026 0.00040 -0.00151 -0.00110 1.92149 A21 1.91884 -0.00034 0.00023 -0.00284 -0.00262 1.91622 A22 1.91286 -0.00028 -0.00042 -0.00036 -0.00079 1.91208 A23 1.89303 0.00077 -0.00136 0.00458 0.00320 1.89624 A24 1.90783 -0.00012 -0.00017 -0.00160 -0.00177 1.90606 A25 1.84861 0.00177 0.00025 0.01119 0.01142 1.86003 A26 1.93197 -0.00034 0.00058 -0.00244 -0.00185 1.93012 A27 1.93509 -0.00089 -0.00575 -0.00050 -0.00629 1.92880 A28 1.94464 -0.00104 0.00632 -0.01028 -0.00398 1.94066 D1 2.61510 0.00055 0.05850 0.02569 0.08419 2.69929 D2 -0.36179 0.00010 0.02614 0.00553 0.03167 -0.33012 D3 -2.98937 -0.00098 -0.00888 -0.04585 -0.05447 -3.04384 D4 0.17912 -0.00083 -0.01092 -0.04253 -0.05324 0.12588 D5 0.00568 -0.00067 0.02022 -0.02757 -0.00736 -0.00168 D6 -3.10902 -0.00052 0.01818 -0.02424 -0.00612 -3.11515 D7 3.00873 0.00067 0.01152 0.03715 0.04901 3.05774 D8 -0.08397 0.00045 0.01605 0.01406 0.03036 -0.05361 D9 -0.00247 0.00045 -0.01392 0.02206 0.00811 0.00564 D10 -3.09517 0.00023 -0.00939 -0.00103 -0.01054 -3.10571 D11 -0.00918 0.00018 -0.00361 0.00747 0.00385 -0.00533 D12 3.13440 0.00022 -0.00355 0.01107 0.00743 -3.14136 D13 -3.13856 -0.00038 0.00982 -0.01221 -0.00238 -3.14094 D14 0.00503 -0.00033 0.00988 -0.00862 0.00120 0.00622 D15 -0.00676 0.00063 -0.01893 0.02268 0.00380 -0.00296 D16 3.10718 0.00049 -0.01677 0.01929 0.00262 3.10980 D17 -3.13762 0.00017 -0.00706 0.00551 -0.00162 -3.13924 D18 -0.02368 0.00003 -0.00490 0.00213 -0.00281 -0.02648 D19 -0.00173 -0.00006 0.00224 -0.00810 -0.00579 -0.00752 D20 3.08810 0.00020 -0.00246 0.01662 0.01419 3.10229 D21 -3.14156 -0.00002 0.00230 -0.00490 -0.00259 3.13904 D22 -0.05173 0.00024 -0.00240 0.01981 0.01740 -0.03433 D23 1.70778 0.00001 0.02484 0.01089 0.03575 1.74352 D24 -2.46553 0.00000 0.02545 0.01070 0.03618 -2.42935 D25 -0.38766 0.00023 0.02464 0.01340 0.03806 -0.34960 D26 -1.40241 0.00020 0.02242 0.01481 0.03721 -1.36520 D27 0.70747 0.00019 0.02304 0.01462 0.03764 0.74510 D28 2.78534 0.00042 0.02222 0.01732 0.03952 2.82486 D29 2.25910 0.00024 -0.04518 0.02331 -0.02183 2.23727 D30 -1.91607 0.00022 -0.04540 0.02216 -0.02320 -1.93928 D31 0.18101 -0.00007 -0.03787 0.01550 -0.02234 0.15867 D32 -0.82446 -0.00002 -0.03983 -0.00420 -0.04405 -0.86851 D33 1.28355 -0.00005 -0.04005 -0.00534 -0.04543 1.23813 D34 -2.90255 -0.00033 -0.03252 -0.01200 -0.04456 -2.94711 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.129173 0.001800 NO RMS Displacement 0.026162 0.001200 NO Predicted change in Energy=-2.080082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334165 1.159922 0.015182 2 6 0 -0.989770 -0.991282 -0.075438 3 6 0 0.372483 -0.969295 -0.103042 4 1 0 -0.266289 2.263193 0.149491 5 1 0 -1.685583 -1.808943 -0.103900 6 1 0 1.087651 -1.768715 -0.156001 7 7 0 -1.412059 0.346376 -0.003989 8 7 0 0.762470 0.374293 -0.040046 9 6 0 -2.813254 0.821352 0.009686 10 1 0 -3.224989 0.799759 -1.001714 11 1 0 -3.402473 0.180895 0.668083 12 1 0 -2.822572 1.843365 0.390467 13 6 0 2.154891 0.909704 0.005686 14 1 0 2.707488 0.378865 0.782735 15 1 0 2.627322 0.765541 -0.967922 16 1 0 2.071942 1.981095 0.253845 17 17 0 0.740039 3.969979 0.702830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.250713 0.000000 3 C 2.246529 1.362710 0.000000 4 H 1.113488 3.341501 3.304661 0.000000 5 H 3.264149 1.074027 2.222756 4.319826 0.000000 6 H 3.260027 2.219587 1.073938 4.264125 2.774014 7 N 1.350584 1.404551 2.219322 2.238422 2.174902 8 N 1.350137 2.221799 1.400459 2.159216 3.280786 9 C 2.502107 2.572545 3.656233 2.930099 2.864088 10 H 3.085557 3.010320 4.108402 3.495829 3.159299 11 H 3.286227 2.783516 4.020928 3.800073 2.739184 12 H 2.607700 3.407559 4.285205 2.601712 3.857006 13 C 2.501619 3.675489 2.592188 2.777539 4.706622 14 H 3.232776 4.035279 2.838025 3.577016 4.987153 15 H 3.145225 4.119018 2.973546 3.444497 5.096632 16 H 2.553554 4.279899 3.423497 2.357497 5.348959 17 Cl 3.085968 5.311502 5.018063 2.057182 6.319051 6 7 8 9 10 6 H 0.000000 7 N 3.277997 0.000000 8 N 2.170639 2.175006 0.000000 9 C 4.685398 1.479573 3.603905 0.000000 10 H 5.090300 2.118426 4.123791 1.092210 0.000000 11 H 4.964001 2.107324 4.229137 1.091261 1.789613 12 H 5.351223 2.094306 3.898209 1.090683 1.785838 13 C 2.887746 3.611172 1.492512 4.968932 5.474491 14 H 2.849070 4.194122 2.111892 5.592136 6.209323 15 H 3.074453 4.173903 2.119364 5.527992 5.852509 16 H 3.898446 3.857077 2.093538 5.026903 5.570410 17 Cl 5.813006 4.273362 3.671693 4.797936 5.355111 11 12 13 14 15 11 H 0.000000 12 H 1.782460 0.000000 13 C 5.643955 5.078869 0.000000 14 H 6.114243 5.734125 1.091311 0.000000 15 H 6.275090 5.719114 1.091736 1.794643 0.000000 16 H 5.777676 4.898357 1.102879 1.802993 1.810728 17 Cl 5.614159 4.160800 3.442833 4.095527 4.076969 16 17 16 H 0.000000 17 Cl 2.435408 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171546 -0.213122 0.132090 2 6 0 -2.354408 0.264131 -0.138189 3 6 0 -1.671444 1.442805 -0.102645 4 1 0 0.829207 -0.698650 0.183175 5 1 0 -3.402272 0.055848 -0.248351 6 1 0 -2.015209 2.457233 -0.180783 7 7 0 -1.401906 -0.757095 0.012141 8 7 0 -0.316704 1.127240 0.059790 9 6 0 -1.679079 -2.209210 0.072762 10 1 0 -2.047675 -2.478137 1.065101 11 1 0 -2.421847 -2.464333 -0.684904 12 1 0 -0.749899 -2.742026 -0.132963 13 6 0 0.832866 2.077881 0.108419 14 1 0 0.761647 2.755419 -0.744124 15 1 0 0.798147 2.635844 1.046160 16 1 0 1.748932 1.467408 0.041421 17 17 0 2.870054 -0.691443 -0.075463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2356298 1.0194798 0.7089069 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.2581660089 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000092 -0.000023 -0.001676 Ang= 0.19 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779065313 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001252648 -0.001486942 0.000502719 2 6 -0.001312337 0.001567761 -0.001404324 3 6 0.001471540 0.000539743 0.000373681 4 1 0.000655943 0.001248177 0.000544477 5 1 0.000489657 -0.000522737 0.000018749 6 1 -0.000341669 -0.000417741 0.000265498 7 7 0.000624703 -0.000420939 -0.000273061 8 7 -0.001235206 0.001075775 0.000239806 9 6 0.000367148 -0.000110931 0.000691350 10 1 -0.000076107 -0.000132298 -0.000138518 11 1 -0.000104633 0.000015258 0.000185564 12 1 0.000021459 0.000203908 -0.000221471 13 6 -0.001374981 0.000340358 0.000781389 14 1 0.000217458 -0.000247267 0.000105479 15 1 0.000074356 0.000374273 -0.000103513 16 1 -0.000459328 -0.000649241 -0.000869801 17 17 -0.000270652 -0.001377156 -0.000698023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567761 RMS 0.000725812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561760 RMS 0.000603503 Search for a local minimum. Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.72D-04 DEPred=-2.08D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.8387D+00 5.5923D-01 Trust test= 1.31D+00 RLast= 1.86D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00657 0.00746 0.01158 0.01218 Eigenvalues --- 0.01360 0.01665 0.01767 0.01784 0.04589 Eigenvalues --- 0.06303 0.07499 0.07722 0.07739 0.08450 Eigenvalues --- 0.14492 0.15981 0.15999 0.16000 0.16004 Eigenvalues --- 0.16028 0.16166 0.16970 0.19141 0.22904 Eigenvalues --- 0.24852 0.24988 0.27342 0.31185 0.35195 Eigenvalues --- 0.35769 0.37083 0.37223 0.37230 0.37234 Eigenvalues --- 0.37309 0.37538 0.38009 0.38040 0.38678 Eigenvalues --- 0.40740 0.42373 0.44601 0.46102 0.51178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.48432995D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.17624 -0.66227 -0.54663 0.03265 Iteration 1 RMS(Cart)= 0.04331854 RMS(Int)= 0.00134153 Iteration 2 RMS(Cart)= 0.00164404 RMS(Int)= 0.00044619 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00044618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10419 -0.00012 -0.01299 0.00482 -0.00817 2.09601 R2 2.55223 -0.00050 0.00022 -0.00074 -0.00023 2.55200 R3 2.55139 -0.00256 -0.00260 -0.00299 -0.00526 2.54613 R4 2.57515 0.00046 -0.00050 0.00159 0.00071 2.57585 R5 2.02962 0.00008 0.00007 0.00014 0.00021 2.02982 R6 2.65422 -0.00068 -0.00348 0.00070 -0.00292 2.65130 R7 2.02945 0.00007 0.00018 -0.00001 0.00017 2.02962 R8 2.64648 -0.00068 -0.00349 0.00086 -0.00272 2.64376 R9 3.88751 -0.00146 0.01935 -0.01611 0.00324 3.89075 R10 2.79599 -0.00020 -0.00038 -0.00091 -0.00129 2.79470 R11 2.82044 -0.00151 0.00123 -0.00447 -0.00324 2.81720 R12 2.06398 0.00016 -0.00102 0.00077 -0.00025 2.06373 R13 2.06219 0.00016 -0.00043 0.00055 0.00012 2.06230 R14 2.06109 0.00011 -0.00131 0.00067 -0.00064 2.06045 R15 2.06228 0.00031 0.00148 0.00041 0.00189 2.06416 R16 2.06308 0.00008 -0.00359 0.00149 -0.00209 2.06099 R17 2.08414 -0.00079 -0.00287 -0.00071 -0.00358 2.08056 A1 2.27470 0.00118 -0.00763 0.00884 -0.00121 2.27349 A2 2.13172 -0.00158 0.01392 -0.00783 0.00370 2.13542 A3 1.87251 0.00040 0.00466 -0.00205 0.00153 1.87404 A4 2.29080 -0.00066 -0.00557 -0.00218 -0.00772 2.28307 A5 1.86108 -0.00012 0.00113 -0.00051 0.00039 1.86147 A6 2.13130 0.00078 0.00453 0.00278 0.00734 2.13864 A7 2.28458 -0.00021 -0.00628 0.00006 -0.00616 2.27842 A8 1.86810 -0.00064 0.00191 -0.00262 -0.00085 1.86725 A9 2.13049 0.00086 0.00436 0.00261 0.00702 2.13752 A10 2.65584 -0.00143 0.00251 -0.00399 -0.00147 2.65436 A11 1.91181 -0.00028 -0.00378 0.00170 -0.00162 1.91020 A12 2.16798 0.00001 0.00612 -0.00251 0.00337 2.17135 A13 2.20301 0.00027 -0.00236 0.00099 -0.00160 2.20142 A14 1.91125 0.00064 -0.00356 0.00363 0.00053 1.91177 A15 2.15050 -0.00155 0.01038 -0.00728 0.00277 2.15326 A16 2.22099 0.00090 -0.00620 0.00353 -0.00300 2.21799 A17 1.91995 -0.00009 -0.00012 -0.00062 -0.00074 1.91921 A18 1.90552 0.00012 0.00360 -0.00074 0.00286 1.90838 A19 1.88823 0.00000 0.00151 -0.00110 0.00040 1.88863 A20 1.92149 -0.00001 -0.00075 0.00061 -0.00015 1.92134 A21 1.91622 -0.00005 -0.00273 0.00046 -0.00227 1.91395 A22 1.91208 0.00002 -0.00144 0.00136 -0.00008 1.91200 A23 1.89624 0.00028 0.00205 0.00159 0.00363 1.89987 A24 1.90606 0.00027 -0.00233 0.00123 -0.00112 1.90494 A25 1.86003 -0.00086 0.01340 -0.01204 0.00135 1.86137 A26 1.93012 -0.00001 -0.00136 0.00226 0.00090 1.93102 A27 1.92880 0.00055 -0.01457 0.01166 -0.00292 1.92588 A28 1.94066 -0.00024 0.00349 -0.00515 -0.00169 1.93897 D1 2.69929 0.00043 0.17217 0.01063 0.18282 2.88212 D2 -0.33012 0.00035 0.07245 0.02450 0.09693 -0.23320 D3 -3.04384 -0.00023 -0.07538 0.00886 -0.06590 -3.10974 D4 0.12588 -0.00024 -0.07527 0.00238 -0.07236 0.05353 D5 -0.00168 -0.00027 0.01414 -0.00385 0.01027 0.00859 D6 -3.11515 -0.00028 0.01425 -0.01033 0.00381 -3.11133 D7 3.05774 0.00014 0.07171 -0.01920 0.05325 3.11100 D8 -0.05361 0.00015 0.05559 -0.01517 0.04100 -0.01261 D9 0.00564 0.00000 -0.00626 -0.00888 -0.01522 -0.00958 D10 -3.10571 0.00000 -0.02237 -0.00484 -0.02748 -3.13319 D11 -0.00533 0.00015 0.00027 0.00631 0.00663 0.00130 D12 -3.14136 0.00002 0.00426 -0.00273 0.00149 -3.13986 D13 -3.14094 -0.00031 0.00839 -0.01100 -0.00263 3.13961 D14 0.00622 -0.00044 0.01238 -0.02004 -0.00777 -0.00155 D15 -0.00296 0.00045 -0.01676 0.01526 -0.00135 -0.00431 D16 3.10980 0.00045 -0.01670 0.02184 0.00535 3.11514 D17 -3.13924 0.00005 -0.00950 -0.00008 -0.00961 3.13434 D18 -0.02648 0.00005 -0.00944 0.00649 -0.00291 -0.02939 D19 -0.00752 0.00028 -0.00411 0.01844 0.01446 0.00694 D20 3.10229 0.00023 0.01335 0.01397 0.02741 3.12971 D21 3.13904 0.00018 -0.00054 0.01039 0.00988 -3.13427 D22 -0.03433 0.00012 0.01692 0.00591 0.02283 -0.01150 D23 1.74352 0.00014 0.07264 0.01070 0.08339 1.82691 D24 -2.42935 0.00014 0.07391 0.01059 0.08456 -2.34480 D25 -0.34960 0.00024 0.07511 0.01117 0.08633 -0.26326 D26 -1.36520 0.00014 0.07275 0.00313 0.07582 -1.28938 D27 0.74510 0.00014 0.07402 0.00302 0.07699 0.82210 D28 2.82486 0.00024 0.07522 0.00360 0.07877 2.90363 D29 2.23727 -0.00009 -0.08329 0.00270 -0.08052 2.15675 D30 -1.93928 0.00023 -0.08509 0.00715 -0.07789 -2.01717 D31 0.15867 -0.00040 -0.07455 -0.00526 -0.07974 0.07893 D32 -0.86851 -0.00007 -0.10256 0.00753 -0.09509 -0.96360 D33 1.23813 0.00025 -0.10436 0.01198 -0.09246 1.14567 D34 -2.94711 -0.00039 -0.09382 -0.00043 -0.09431 -3.04142 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.166667 0.001800 NO RMS Displacement 0.043362 0.001200 NO Predicted change in Energy=-1.921643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335240 1.156249 0.068766 2 6 0 -0.989984 -0.986190 -0.118359 3 6 0 0.372856 -0.963276 -0.130030 4 1 0 -0.272042 2.256557 0.193549 5 1 0 -1.678840 -1.807974 -0.180949 6 1 0 1.083951 -1.764600 -0.205933 7 7 0 -1.413513 0.345857 0.002897 8 7 0 0.760056 0.376443 -0.018323 9 6 0 -2.815327 0.816465 0.026599 10 1 0 -3.244460 0.760348 -0.976063 11 1 0 -3.392494 0.198381 0.716410 12 1 0 -2.821684 1.850970 0.370995 13 6 0 2.151704 0.909043 0.027881 14 1 0 2.691492 0.416258 0.839627 15 1 0 2.639337 0.719091 -0.928988 16 1 0 2.069647 1.989445 0.223243 17 17 0 0.767673 3.983038 0.614634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248055 0.000000 3 C 2.243503 1.363083 0.000000 4 H 1.109163 3.335886 3.299685 0.000000 5 H 3.264083 1.074136 2.219361 4.317377 0.000000 6 H 3.258975 2.216934 1.074028 4.262394 2.763244 7 N 1.350461 1.403007 2.218697 2.233848 2.177886 8 N 1.347351 2.220229 1.399018 2.155214 3.278161 9 C 2.503610 2.569524 3.654658 2.927463 2.867466 10 H 3.116403 2.978038 4.095318 3.527308 3.111214 11 H 3.268601 2.805726 4.030356 3.774479 2.786992 12 H 2.599304 3.412341 4.286735 2.587791 3.872804 13 C 2.499535 3.671988 2.587434 2.778090 4.700942 14 H 3.209816 4.054364 2.866953 3.547767 5.008850 15 H 3.167764 4.091097 2.933536 3.478508 5.058881 16 H 2.549816 4.281640 3.423809 2.357062 5.351161 17 Cl 3.083039 5.321641 5.017612 2.058897 6.336734 6 7 8 9 10 6 H 0.000000 7 N 3.276426 0.000000 8 N 2.173515 2.173888 0.000000 9 C 4.681916 1.478890 3.602639 0.000000 10 H 5.069872 2.117199 4.135311 1.092078 0.000000 11 H 4.974190 2.108842 4.220807 1.091324 1.789466 12 H 5.353426 2.093754 3.892899 1.090345 1.784030 13 C 2.888448 3.609512 1.490799 4.967894 5.490774 14 H 2.904053 4.190005 2.113790 5.580881 6.216965 15 H 3.018403 4.175322 2.116227 5.538591 5.884131 16 H 3.904951 3.857764 2.091688 5.027676 5.584689 17 Cl 5.814525 4.284960 3.661724 4.817766 5.386396 11 12 13 14 15 11 H 0.000000 12 H 1.782186 0.000000 13 C 5.631806 5.073415 0.000000 14 H 6.089132 5.716040 1.092309 0.000000 15 H 6.273871 5.726592 1.090627 1.795112 0.000000 16 H 5.769412 4.895521 1.100985 1.800427 1.807203 17 Cl 5.625031 4.181932 3.421881 4.058771 4.066847 16 17 16 H 0.000000 17 Cl 2.413035 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171695 -0.219837 0.063195 2 6 0 -2.358413 0.281947 -0.079029 3 6 0 -1.661298 1.453148 -0.061349 4 1 0 0.819111 -0.716422 0.107359 5 1 0 -3.414051 0.094226 -0.143516 6 1 0 -2.003650 2.470135 -0.106834 7 7 0 -1.412034 -0.750565 0.002922 8 7 0 -0.305669 1.120493 0.032788 9 6 0 -1.704122 -2.199612 0.048346 10 1 0 -2.099219 -2.469719 1.029965 11 1 0 -2.429626 -2.446626 -0.728582 12 1 0 -0.775176 -2.740359 -0.134692 13 6 0 0.850185 2.061255 0.070852 14 1 0 0.804756 2.711902 -0.805351 15 1 0 0.803279 2.648561 0.988642 16 1 0 1.760938 1.443306 0.041948 17 17 0 2.872330 -0.696818 -0.044176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555441 1.0162541 0.7077461 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.5442528041 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000054 0.000287 0.002928 Ang= 0.34 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779249428 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001064371 -0.001494964 -0.003054362 2 6 -0.000429356 0.000011414 -0.000426290 3 6 0.000148642 -0.000562478 -0.000676259 4 1 0.001168560 0.002978563 0.001728943 5 1 -0.000037900 -0.000021023 -0.000049926 6 1 0.000113885 0.000102294 0.000092957 7 7 0.000348493 -0.000645722 0.000711614 8 7 0.000557314 0.000020745 0.001497082 9 6 0.000084732 0.000112927 0.000503923 10 1 -0.000021066 -0.000197475 -0.000245709 11 1 -0.000105130 -0.000066059 0.000244901 12 1 0.000162217 0.000335809 -0.000076114 13 6 -0.000187174 -0.000167997 0.001825584 14 1 -0.000088598 -0.000231975 -0.000372107 15 1 0.000291986 -0.000010751 -0.000738594 16 1 -0.000598984 0.000497600 -0.000433844 17 17 -0.000343251 -0.000660908 -0.000531798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054362 RMS 0.000853736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480862 RMS 0.000457262 Search for a local minimum. Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.84D-04 DEPred=-1.92D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.8387D+00 1.1429D+00 Trust test= 9.58D-01 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00639 0.00719 0.01147 0.01214 Eigenvalues --- 0.01585 0.01671 0.01765 0.02055 0.04699 Eigenvalues --- 0.05725 0.07491 0.07713 0.07722 0.08437 Eigenvalues --- 0.14982 0.15980 0.16000 0.16003 0.16016 Eigenvalues --- 0.16033 0.16157 0.16929 0.19297 0.22921 Eigenvalues --- 0.24989 0.25149 0.27294 0.31479 0.35423 Eigenvalues --- 0.35781 0.37065 0.37229 0.37233 0.37235 Eigenvalues --- 0.37440 0.37566 0.38010 0.38068 0.38678 Eigenvalues --- 0.41808 0.42371 0.45753 0.48245 0.51758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.75847351D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75870 1.11547 -0.68387 -0.15947 -0.03083 Iteration 1 RMS(Cart)= 0.01823148 RMS(Int)= 0.00041111 Iteration 2 RMS(Cart)= 0.00030030 RMS(Int)= 0.00036155 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09601 0.00248 -0.00562 0.00564 0.00002 2.09604 R2 2.55200 -0.00006 -0.00008 -0.00003 0.00012 2.55212 R3 2.54613 -0.00015 -0.00106 -0.00022 -0.00101 2.54511 R4 2.57585 0.00048 -0.00045 0.00133 0.00057 2.57642 R5 2.02982 0.00004 0.00007 0.00002 0.00009 2.02991 R6 2.65130 0.00018 -0.00227 0.00146 -0.00093 2.65037 R7 2.02962 -0.00001 0.00013 -0.00010 0.00003 2.02965 R8 2.64376 0.00042 -0.00218 0.00172 -0.00052 2.64324 R9 3.89075 -0.00084 0.00686 -0.00914 -0.00228 3.88847 R10 2.79470 -0.00005 0.00009 -0.00044 -0.00034 2.79435 R11 2.81720 -0.00050 0.00118 -0.00221 -0.00103 2.81617 R12 2.06373 0.00024 -0.00050 0.00063 0.00013 2.06386 R13 2.06230 0.00025 -0.00019 0.00043 0.00024 2.06254 R14 2.06045 0.00029 -0.00061 0.00065 0.00004 2.06049 R15 2.06416 -0.00022 0.00078 -0.00049 0.00029 2.06445 R16 2.06099 0.00078 -0.00189 0.00197 0.00008 2.06107 R17 2.08056 0.00046 -0.00156 0.00102 -0.00054 2.08002 A1 2.27349 0.00089 -0.00528 0.00674 -0.00042 2.27307 A2 2.13542 -0.00080 0.00767 -0.00545 0.00036 2.13579 A3 1.87404 -0.00011 0.00268 -0.00171 0.00025 1.87428 A4 2.28307 0.00007 -0.00279 0.00060 -0.00215 2.28092 A5 1.86147 -0.00012 0.00070 -0.00057 0.00003 1.86150 A6 2.13864 0.00005 0.00213 -0.00004 0.00213 2.14076 A7 2.27842 0.00029 -0.00326 0.00178 -0.00146 2.27696 A8 1.86725 -0.00027 0.00123 -0.00141 -0.00023 1.86702 A9 2.13752 -0.00003 0.00202 -0.00037 0.00167 2.13919 A10 2.65436 0.00003 0.00183 -0.00121 0.00062 2.65499 A11 1.91020 0.00025 -0.00219 0.00162 -0.00016 1.91003 A12 2.17135 -0.00057 0.00309 -0.00254 0.00034 2.17168 A13 2.20142 0.00032 -0.00097 0.00107 -0.00010 2.20131 A14 1.91177 0.00026 -0.00232 0.00208 0.00015 1.91192 A15 2.15326 -0.00103 0.00604 -0.00525 0.00044 2.15370 A16 2.21799 0.00077 -0.00325 0.00313 -0.00047 2.21752 A17 1.91921 -0.00019 -0.00012 -0.00028 -0.00040 1.91880 A18 1.90838 0.00008 0.00204 -0.00094 0.00109 1.90947 A19 1.88863 -0.00019 0.00117 -0.00153 -0.00036 1.88826 A20 1.92134 0.00007 -0.00064 0.00070 0.00006 1.92140 A21 1.91395 0.00012 -0.00152 0.00092 -0.00060 1.91335 A22 1.91200 0.00011 -0.00087 0.00110 0.00022 1.91222 A23 1.89987 0.00007 0.00117 0.00017 0.00132 1.90119 A24 1.90494 0.00000 -0.00143 0.00072 -0.00071 1.90423 A25 1.86137 -0.00081 0.00924 -0.00932 -0.00010 1.86127 A26 1.93102 0.00001 -0.00138 0.00141 0.00003 1.93105 A27 1.92588 0.00066 -0.00779 0.00831 0.00049 1.92637 A28 1.93897 0.00004 0.00070 -0.00169 -0.00100 1.93798 D1 2.88212 -0.00003 0.06035 0.00656 0.06688 2.94900 D2 -0.23320 0.00070 0.02218 0.02990 0.05211 -0.18109 D3 -3.10974 0.00005 -0.03674 0.01969 -0.01642 -3.12615 D4 0.05353 0.00010 -0.03321 0.01231 -0.02036 0.03317 D5 0.00859 -0.00060 -0.00229 -0.00103 -0.00334 0.00526 D6 -3.11133 -0.00056 0.00124 -0.00842 -0.00728 -3.11861 D7 3.11100 0.00005 0.03551 -0.01699 0.01930 3.13030 D8 -0.01261 -0.00009 0.02481 -0.01518 0.01021 -0.00240 D9 -0.00958 0.00061 0.00603 0.00153 0.00750 -0.00209 D10 -3.13319 0.00048 -0.00467 0.00335 -0.00159 -3.13479 D11 0.00130 -0.00004 0.00028 -0.00133 -0.00098 0.00032 D12 -3.13986 0.00023 0.00421 0.00208 0.00623 -3.13363 D13 3.13961 -0.00025 0.00196 -0.00263 -0.00068 3.13893 D14 -0.00155 0.00002 0.00589 0.00079 0.00653 0.00498 D15 -0.00431 0.00036 -0.00238 0.00013 -0.00213 -0.00645 D16 3.11514 0.00030 -0.00592 0.00761 0.00190 3.11704 D17 3.13434 0.00017 -0.00081 -0.00103 -0.00188 3.13246 D18 -0.02939 0.00011 -0.00435 0.00645 0.00215 -0.02724 D19 0.00694 -0.00039 -0.00754 -0.00145 -0.00886 -0.00192 D20 3.12971 -0.00027 0.00405 -0.00346 0.00066 3.13037 D21 -3.13427 -0.00015 -0.00403 0.00162 -0.00235 -3.13662 D22 -0.01150 -0.00003 0.00756 -0.00039 0.00717 -0.00433 D23 1.82691 0.00009 0.02347 0.01030 0.03382 1.86074 D24 -2.34480 0.00010 0.02389 0.01039 0.03433 -2.31046 D25 -0.26326 0.00017 0.02468 0.01027 0.03501 -0.22825 D26 -1.28938 0.00015 0.02760 0.00168 0.02922 -1.26016 D27 0.82210 0.00016 0.02802 0.00178 0.02973 0.85183 D28 2.90363 0.00022 0.02881 0.00166 0.03041 2.93404 D29 2.15675 0.00017 -0.02531 0.00490 -0.02033 2.13642 D30 -2.01717 0.00023 -0.02713 0.00716 -0.01991 -2.03708 D31 0.07893 -0.00020 -0.02178 0.00018 -0.02155 0.05738 D32 -0.96360 0.00002 -0.03810 0.00708 -0.03107 -0.99467 D33 1.14567 0.00008 -0.03992 0.00934 -0.03066 1.11501 D34 -3.04142 -0.00034 -0.03457 0.00236 -0.03229 -3.07371 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.079071 0.001800 NO RMS Displacement 0.018235 0.001200 NO Predicted change in Energy=-6.190978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335617 1.155036 0.079721 2 6 0 -0.990114 -0.984411 -0.134715 3 6 0 0.373010 -0.960891 -0.147362 4 1 0 -0.273299 2.255410 0.204474 5 1 0 -1.677013 -1.807119 -0.206771 6 1 0 1.083139 -1.762121 -0.232899 7 7 0 -1.413858 0.345490 0.002588 8 7 0 0.759578 0.376493 -0.011535 9 6 0 -2.815725 0.814826 0.035348 10 1 0 -3.256412 0.741553 -0.961252 11 1 0 -3.384708 0.208461 0.742343 12 1 0 -2.818804 1.855239 0.361580 13 6 0 2.150749 0.908114 0.042162 14 1 0 2.683646 0.424090 0.863875 15 1 0 2.646410 0.707719 -0.908482 16 1 0 2.067805 1.990502 0.224086 17 17 0 0.774345 3.987713 0.572792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247572 0.000000 3 C 2.242960 1.363385 0.000000 4 H 1.109175 3.335463 3.299409 0.000000 5 H 3.264320 1.074184 2.218609 4.317833 0.000000 6 H 3.258896 2.216495 1.074043 4.262836 2.760643 7 N 1.350525 1.402515 2.218562 2.233703 2.178717 8 N 1.346815 2.220057 1.398742 2.154953 3.277690 9 C 2.503726 2.568858 3.654392 2.927083 2.868777 10 H 3.128200 2.966180 4.090653 3.542548 3.091840 11 H 3.260679 2.815361 4.034775 3.763000 2.807063 12 H 2.595370 3.413800 4.286874 2.581553 3.878089 13 C 2.498879 3.671233 2.586398 2.778049 4.699598 14 H 3.203924 4.059257 2.877467 3.540066 5.013973 15 H 3.173188 4.084889 2.920943 3.486935 5.050623 16 H 2.548584 4.281321 3.423598 2.356125 5.350815 17 Cl 3.082076 5.323147 5.016809 2.057690 6.340106 6 7 8 9 10 6 H 0.000000 7 N 3.276045 0.000000 8 N 2.174250 2.173703 0.000000 9 C 4.681212 1.478709 3.602377 0.000000 10 H 5.062666 2.116804 4.142875 1.092147 0.000000 11 H 4.979553 2.109565 4.215646 1.091449 1.789660 12 H 5.353864 2.093344 3.889823 1.090365 1.783726 13 C 2.888875 3.608952 1.490255 4.967354 5.501997 14 H 2.923022 4.187784 2.114390 5.575142 6.222232 15 H 3.000056 4.176964 2.115268 5.544114 5.903155 16 H 3.906479 3.857084 2.090933 5.026598 5.595729 17 Cl 5.814213 4.287091 3.658219 4.821271 5.397948 11 12 13 14 15 11 H 0.000000 12 H 1.782443 0.000000 13 C 5.623259 5.069076 0.000000 14 H 6.073400 5.707666 1.092461 0.000000 15 H 6.272867 5.726991 1.090670 1.795294 0.000000 16 H 5.759700 4.890414 1.100700 1.800621 1.806385 17 Cl 5.622207 4.183632 3.414672 4.053340 4.056742 16 17 16 H 0.000000 17 Cl 2.404887 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172108 -0.221397 0.043532 2 6 0 -2.359236 0.286584 -0.056506 3 6 0 -1.658740 1.456116 -0.038601 4 1 0 0.817390 -0.721210 0.080278 5 1 0 -3.416695 0.104343 -0.105897 6 1 0 -2.000595 2.473833 -0.069509 7 7 0 -1.414719 -0.748638 0.000513 8 7 0 -0.302612 1.118910 0.022138 9 6 0 -1.709898 -2.197190 0.034353 10 1 0 -2.119379 -2.471183 1.009052 11 1 0 -2.424367 -2.440190 -0.754156 12 1 0 -0.778954 -2.738354 -0.137053 13 6 0 0.855531 2.056394 0.048364 14 1 0 0.811641 2.698683 -0.834252 15 1 0 0.811428 2.652803 0.960457 16 1 0 1.764193 1.435620 0.025721 17 17 0 2.871962 -0.698193 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2609876 1.0158635 0.7076712 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6404855583 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000080 0.000787 Ang= 0.09 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779309088 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001541938 -0.001278750 -0.002375685 2 6 0.000001787 -0.000360647 -0.000808409 3 6 -0.000301656 -0.000876164 0.000446699 4 1 0.001277998 0.002944203 0.001774819 5 1 -0.000177795 0.000137338 -0.000178447 6 1 0.000225684 0.000213870 0.000111928 7 7 0.000269210 -0.000592814 0.000770892 8 7 0.000792543 -0.000168966 0.000288703 9 6 -0.000015212 0.000206644 0.000292096 10 1 -0.000009798 -0.000203834 -0.000188159 11 1 -0.000059937 -0.000056132 0.000225023 12 1 0.000161176 0.000293529 -0.000054152 13 6 0.000173635 -0.000230460 0.001625678 14 1 -0.000196929 -0.000263370 -0.000419599 15 1 0.000336728 -0.000028820 -0.000689792 16 1 -0.000540903 0.000685372 -0.000427775 17 17 -0.000394591 -0.000420998 -0.000393819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944203 RMS 0.000795960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708181 RMS 0.000442570 Search for a local minimum. Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.97D-05 DEPred=-6.19D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.9221D+00 4.1537D-01 Trust test= 9.64D-01 RLast= 1.38D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00604 0.00704 0.01166 0.01247 Eigenvalues --- 0.01657 0.01677 0.01772 0.03866 0.04638 Eigenvalues --- 0.05197 0.07490 0.07712 0.07721 0.08398 Eigenvalues --- 0.15331 0.15997 0.16000 0.16008 0.16017 Eigenvalues --- 0.16101 0.16268 0.16956 0.18879 0.22906 Eigenvalues --- 0.24987 0.25310 0.27426 0.30564 0.35470 Eigenvalues --- 0.35795 0.37061 0.37229 0.37233 0.37235 Eigenvalues --- 0.37514 0.37575 0.38011 0.38078 0.38661 Eigenvalues --- 0.40018 0.42355 0.45206 0.47243 0.55718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.75443596D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.59716 -0.94883 -1.27950 0.31568 0.44732 RFO-DIIS coefs: -0.13184 Iteration 1 RMS(Cart)= 0.03626436 RMS(Int)= 0.00094265 Iteration 2 RMS(Cart)= 0.00167422 RMS(Int)= 0.00032420 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00032419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09604 0.00271 0.00123 0.00562 0.00685 2.10289 R2 2.55212 0.00001 -0.00012 0.00084 0.00053 2.55265 R3 2.54511 0.00045 -0.00351 0.00476 0.00103 2.54614 R4 2.57642 0.00029 0.00153 -0.00060 0.00119 2.57762 R5 2.02991 0.00002 0.00021 -0.00005 0.00016 2.03007 R6 2.65037 0.00040 -0.00091 -0.00016 -0.00098 2.64939 R7 2.02965 -0.00002 0.00003 -0.00005 -0.00002 2.02963 R8 2.64324 0.00062 -0.00027 0.00068 0.00045 2.64369 R9 3.88847 -0.00063 -0.00814 -0.00015 -0.00830 3.88018 R10 2.79435 0.00001 -0.00120 0.00104 -0.00016 2.79419 R11 2.81617 -0.00015 -0.00416 0.00377 -0.00039 2.81579 R12 2.06386 0.00019 0.00056 -0.00003 0.00053 2.06439 R13 2.06254 0.00021 0.00069 0.00012 0.00081 2.06335 R14 2.06049 0.00026 0.00036 0.00021 0.00057 2.06106 R15 2.06445 -0.00030 0.00078 -0.00128 -0.00050 2.06395 R16 2.06107 0.00076 0.00079 0.00107 0.00186 2.06293 R17 2.08002 0.00064 -0.00119 0.00244 0.00125 2.08127 A1 2.27307 0.00070 0.00317 -0.00597 -0.00122 2.27185 A2 2.13579 -0.00043 -0.00558 0.00542 0.00143 2.13722 A3 1.87428 -0.00027 -0.00138 0.00049 -0.00017 1.87412 A4 2.28092 0.00026 -0.00458 0.00343 -0.00121 2.27971 A5 1.86150 -0.00010 -0.00045 0.00004 -0.00028 1.86122 A6 2.14076 -0.00016 0.00497 -0.00345 0.00146 2.14222 A7 2.27696 0.00039 -0.00223 0.00215 -0.00013 2.27682 A8 1.86702 -0.00014 -0.00203 0.00222 0.00027 1.86728 A9 2.13919 -0.00025 0.00424 -0.00432 -0.00013 2.13906 A10 2.65499 0.00057 -0.00158 0.00807 0.00649 2.66148 A11 1.91003 0.00036 0.00091 0.00007 0.00067 1.91071 A12 2.17168 -0.00065 -0.00066 -0.00082 -0.00136 2.17033 A13 2.20131 0.00028 -0.00007 0.00072 0.00076 2.20207 A14 1.91192 0.00016 0.00268 -0.00282 -0.00048 1.91144 A15 2.15370 -0.00075 -0.00351 0.00412 0.00080 2.15450 A16 2.21752 0.00059 0.00086 -0.00134 -0.00028 2.21724 A17 1.91880 -0.00017 -0.00135 0.00019 -0.00116 1.91765 A18 1.90947 0.00003 0.00167 0.00048 0.00216 1.91163 A19 1.88826 -0.00019 -0.00126 -0.00042 -0.00168 1.88659 A20 1.92140 0.00007 0.00057 -0.00024 0.00033 1.92173 A21 1.91335 0.00014 -0.00075 0.00029 -0.00046 1.91289 A22 1.91222 0.00011 0.00109 -0.00030 0.00079 1.91301 A23 1.90119 -0.00012 0.00318 -0.00206 0.00112 1.90230 A24 1.90423 0.00007 -0.00074 -0.00083 -0.00157 1.90266 A25 1.86127 -0.00068 -0.00756 0.00749 -0.00006 1.86121 A26 1.93105 0.00002 0.00171 -0.00261 -0.00091 1.93014 A27 1.92637 0.00068 0.00636 -0.00236 0.00401 1.93037 A28 1.93798 0.00000 -0.00324 0.00068 -0.00256 1.93542 D1 2.94900 -0.00003 0.13718 0.00138 0.13857 3.08757 D2 -0.18109 0.00053 0.11712 0.00930 0.12641 -0.05468 D3 -3.12615 0.00010 -0.02980 0.01047 -0.02003 3.13701 D4 0.03317 0.00018 -0.03663 0.01227 -0.02496 0.00821 D5 0.00526 -0.00040 -0.01275 0.00350 -0.00926 -0.00401 D6 -3.11861 -0.00032 -0.01958 0.00529 -0.01419 -3.13280 D7 3.13030 -0.00025 0.02661 -0.01053 0.01527 -3.13761 D8 -0.00240 -0.00020 0.01361 -0.00546 0.00750 0.00511 D9 -0.00209 0.00020 0.00959 -0.00415 0.00554 0.00345 D10 -3.13479 0.00024 -0.00341 0.00092 -0.00223 -3.13701 D11 0.00032 0.00004 0.00316 -0.00293 0.00007 0.00040 D12 -3.13363 -0.00005 0.00828 -0.00892 -0.00071 -3.13434 D13 3.13893 -0.00023 -0.01008 0.00498 -0.00506 3.13387 D14 0.00498 -0.00031 -0.00495 -0.00101 -0.00584 -0.00087 D15 -0.00645 0.00045 0.01113 -0.00150 0.00948 0.00303 D16 3.11704 0.00036 0.01803 -0.00336 0.01450 3.13154 D17 3.13246 0.00021 -0.00068 0.00563 0.00484 3.13730 D18 -0.02724 0.00012 0.00623 0.00377 0.00986 -0.01738 D19 -0.00192 0.00008 -0.00274 0.00322 0.00034 -0.00158 D20 3.13037 0.00003 0.01061 -0.00204 0.00847 3.13884 D21 -3.13662 0.00000 0.00194 -0.00221 -0.00037 -3.13698 D22 -0.00433 -0.00005 0.01529 -0.00748 0.00776 0.00343 D23 1.86074 0.00008 0.06941 0.00699 0.07635 1.93708 D24 -2.31046 0.00008 0.07032 0.00712 0.07739 -2.23307 D25 -0.22825 0.00012 0.07187 0.00678 0.07859 -0.14966 D26 -1.26016 0.00017 0.06144 0.00910 0.07059 -1.18956 D27 0.85183 0.00017 0.06236 0.00923 0.07164 0.92347 D28 2.93404 0.00021 0.06390 0.00889 0.07284 3.00688 D29 2.13642 0.00008 -0.04680 0.00523 -0.04164 2.09478 D30 -2.03708 0.00007 -0.04324 0.00028 -0.04302 -2.08010 D31 0.05738 -0.00028 -0.05181 0.00493 -0.04695 0.01043 D32 -0.99467 0.00013 -0.06208 0.01121 -0.05081 -1.04548 D33 1.11501 0.00013 -0.05852 0.00627 -0.05219 1.06282 D34 -3.07371 -0.00023 -0.06710 0.01091 -0.05612 -3.12983 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.131797 0.001800 NO RMS Displacement 0.036331 0.001200 NO Predicted change in Energy=-8.554475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335812 1.152176 0.098559 2 6 0 -0.990524 -0.981167 -0.172145 3 6 0 0.373306 -0.958659 -0.172608 4 1 0 -0.275334 2.254793 0.236038 5 1 0 -1.676464 -1.802111 -0.270064 6 1 0 1.083415 -1.758350 -0.271543 7 7 0 -1.413871 0.344188 0.000506 8 7 0 0.760141 0.374917 -0.002068 9 6 0 -2.815279 0.812877 0.052557 10 1 0 -3.282323 0.696865 -0.928164 11 1 0 -3.364929 0.237782 0.800454 12 1 0 -2.809745 1.866915 0.332791 13 6 0 2.151349 0.904231 0.065880 14 1 0 2.668544 0.437577 0.907092 15 1 0 2.663407 0.679972 -0.871782 16 1 0 2.067893 1.991921 0.217404 17 17 0 0.769360 4.002180 0.503048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247907 0.000000 3 C 2.243213 1.364016 0.000000 4 H 1.112799 3.339094 3.303634 0.000000 5 H 3.265126 1.074268 2.218664 4.321780 0.000000 6 H 3.259194 2.217006 1.074034 4.267219 2.760227 7 N 1.350804 1.401998 2.218418 2.236549 2.179166 8 N 1.347357 2.220973 1.398982 2.159360 3.278463 9 C 2.502998 2.568816 3.654602 2.926450 2.870391 10 H 3.153315 2.939336 4.083533 3.581129 3.042492 11 H 3.241038 2.840702 4.043850 3.732626 2.856237 12 H 2.585741 3.417031 4.286153 2.565745 3.887096 13 C 2.499703 3.671887 2.586247 2.782403 4.699926 14 H 3.192262 4.070180 2.895400 3.524061 5.028021 15 H 3.187453 4.074320 2.901468 3.513336 5.035602 16 H 2.548939 4.283096 3.424858 2.358000 5.352804 17 Cl 3.083430 5.327929 5.022280 2.053300 6.345830 6 7 8 9 10 6 H 0.000000 7 N 3.275838 0.000000 8 N 2.174385 2.174231 0.000000 9 C 4.681460 1.478622 3.602558 0.000000 10 H 5.051623 2.116110 4.159666 1.092429 0.000000 11 H 4.992143 2.111366 4.204647 1.091879 1.790447 12 H 5.353920 2.092265 3.883590 1.090669 1.783915 13 C 2.888542 3.609532 1.490050 4.967487 5.527741 14 H 2.953626 4.182909 2.114828 5.562679 6.232833 15 H 2.966829 4.183041 2.114682 5.557704 5.946021 16 H 3.908043 3.858075 2.091191 5.026200 5.622659 17 Cl 5.820853 4.289517 3.662276 4.819153 5.421219 11 12 13 14 15 11 H 0.000000 12 H 1.783540 0.000000 13 C 5.604738 5.060677 0.000000 14 H 6.037722 5.690736 1.092196 0.000000 15 H 6.271582 5.728457 1.091653 1.795320 0.000000 16 H 5.738685 4.880603 1.101360 1.803451 1.806149 17 Cl 5.599241 4.171131 3.420277 4.059132 4.063821 16 17 16 H 0.000000 17 Cl 2.410171 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171408 -0.220900 0.009388 2 6 0 -2.362481 0.280985 -0.010546 3 6 0 -1.664678 1.452989 -0.006347 4 1 0 0.822499 -0.721212 0.021960 5 1 0 -3.420821 0.097225 -0.024636 6 1 0 -2.010331 2.469838 -0.015843 7 7 0 -1.413710 -0.751186 -0.003023 8 7 0 -0.306020 1.119708 0.004795 9 6 0 -1.701975 -2.201395 0.007913 10 1 0 -2.149072 -2.483948 0.963774 11 1 0 -2.381999 -2.444533 -0.811019 12 1 0 -0.760412 -2.734937 -0.127547 13 6 0 0.849024 2.061037 0.009598 14 1 0 0.803908 2.683660 -0.886615 15 1 0 0.801046 2.678313 0.908695 16 1 0 1.760140 1.442290 0.006166 17 17 0 2.875428 -0.694273 -0.006316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2596233 1.0150967 0.7068003 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.5097108731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000212 0.000256 -0.001228 Ang= 0.15 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779426674 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422520 -0.000241260 -0.000380721 2 6 0.000789164 -0.000734946 0.000244371 3 6 -0.000724812 -0.000753231 0.000188284 4 1 0.001525163 0.001405991 0.000893370 5 1 -0.000213615 0.000232044 -0.000106072 6 1 0.000230500 0.000209043 -0.000066421 7 7 0.000346665 -0.000055281 -0.000239889 8 7 0.000078172 -0.000100442 -0.000304294 9 6 -0.000175065 0.000282477 -0.000112668 10 1 0.000033423 -0.000129894 0.000041958 11 1 0.000067912 0.000029855 0.000090055 12 1 0.000078548 0.000053155 -0.000084645 13 6 0.000279663 0.000251704 0.000527916 14 1 -0.000125125 -0.000117624 -0.000166634 15 1 0.000064231 0.000047827 -0.000142913 16 1 -0.000432695 0.000181003 -0.000200252 17 17 -0.000399609 -0.000560421 -0.000181445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525163 RMS 0.000477409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156047 RMS 0.000325482 Search for a local minimum. Step number 10 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.18D-04 DEPred=-8.55D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.9221D+00 8.7621D-01 Trust test= 1.37D+00 RLast= 2.92D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00532 0.00700 0.01178 0.01242 Eigenvalues --- 0.01424 0.01674 0.01765 0.03663 0.04775 Eigenvalues --- 0.05465 0.07488 0.07718 0.07739 0.08423 Eigenvalues --- 0.15225 0.15966 0.15999 0.16001 0.16017 Eigenvalues --- 0.16065 0.16427 0.17011 0.18286 0.22927 Eigenvalues --- 0.24524 0.25086 0.27626 0.29217 0.35492 Eigenvalues --- 0.35705 0.36970 0.37179 0.37229 0.37234 Eigenvalues --- 0.37262 0.37566 0.37921 0.38014 0.38454 Eigenvalues --- 0.38715 0.42722 0.44910 0.46548 0.53777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.03564771D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36803 0.59857 -0.74444 -0.65445 0.30388 RFO-DIIS coefs: 0.10357 0.02484 Iteration 1 RMS(Cart)= 0.02437033 RMS(Int)= 0.00050790 Iteration 2 RMS(Cart)= 0.00078965 RMS(Int)= 0.00018147 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00018147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10289 0.00099 0.00502 0.00039 0.00541 2.10830 R2 2.55265 -0.00024 0.00027 -0.00045 -0.00029 2.55236 R3 2.54614 -0.00019 -0.00073 0.00087 0.00001 2.54615 R4 2.57762 -0.00027 0.00133 -0.00166 -0.00018 2.57743 R5 2.03007 -0.00003 0.00015 -0.00012 0.00004 2.03011 R6 2.64939 0.00067 -0.00063 0.00086 0.00028 2.64967 R7 2.02963 0.00000 -0.00001 0.00004 0.00003 2.02966 R8 2.64369 0.00044 0.00032 0.00028 0.00064 2.64433 R9 3.88018 -0.00070 -0.01050 -0.00382 -0.01432 3.86586 R10 2.79419 0.00007 -0.00055 0.00065 0.00010 2.79429 R11 2.81579 -0.00007 -0.00221 0.00204 -0.00017 2.81561 R12 2.06439 -0.00004 0.00059 -0.00053 0.00006 2.06445 R13 2.06335 0.00001 0.00067 -0.00023 0.00044 2.06379 R14 2.06106 0.00003 0.00053 -0.00029 0.00024 2.06130 R15 2.06395 -0.00014 -0.00005 -0.00030 -0.00035 2.06361 R16 2.06293 0.00014 0.00152 -0.00069 0.00084 2.06376 R17 2.08127 0.00018 0.00019 0.00038 0.00057 2.08184 A1 2.27185 0.00116 0.00155 0.00148 0.00393 2.27578 A2 2.13722 -0.00090 -0.00272 -0.00120 -0.00301 2.13421 A3 1.87412 -0.00025 -0.00103 -0.00028 -0.00095 1.87316 A4 2.27971 0.00033 -0.00222 0.00251 0.00026 2.27997 A5 1.86122 -0.00005 -0.00036 0.00024 -0.00007 1.86115 A6 2.14222 -0.00028 0.00255 -0.00268 -0.00016 2.14206 A7 2.27682 0.00044 -0.00064 0.00193 0.00127 2.27810 A8 1.86728 -0.00026 -0.00089 0.00025 -0.00061 1.86667 A9 2.13906 -0.00018 0.00151 -0.00214 -0.00065 2.13841 A10 2.66148 0.00021 0.00190 0.00331 0.00520 2.66669 A11 1.91071 0.00017 0.00102 -0.00003 0.00078 1.91149 A12 2.17033 -0.00039 -0.00148 -0.00029 -0.00169 2.16864 A13 2.20207 0.00022 0.00061 0.00027 0.00095 2.20302 A14 1.91144 0.00039 0.00123 -0.00015 0.00086 1.91230 A15 2.15450 -0.00115 -0.00212 -0.00050 -0.00249 2.15202 A16 2.21724 0.00075 0.00084 0.00065 0.00162 2.21886 A17 1.91765 -0.00006 -0.00082 -0.00041 -0.00123 1.91641 A18 1.91163 -0.00006 0.00114 0.00029 0.00144 1.91306 A19 1.88659 -0.00008 -0.00145 0.00051 -0.00095 1.88564 A20 1.92173 0.00006 0.00042 -0.00016 0.00026 1.92198 A21 1.91289 0.00008 -0.00028 0.00007 -0.00021 1.91268 A22 1.91301 0.00007 0.00096 -0.00028 0.00068 1.91369 A23 1.90230 -0.00006 0.00163 -0.00045 0.00119 1.90349 A24 1.90266 0.00012 -0.00064 -0.00024 -0.00089 1.90177 A25 1.86121 -0.00064 -0.00444 0.00307 -0.00137 1.85984 A26 1.93014 0.00005 0.00037 -0.00064 -0.00027 1.92987 A27 1.93037 0.00040 0.00607 -0.00252 0.00356 1.93394 A28 1.93542 0.00009 -0.00318 0.00092 -0.00227 1.93315 D1 3.08757 0.00004 0.09868 -0.00494 0.09376 -3.10186 D2 -0.05468 0.00012 0.09220 -0.00854 0.08364 0.02896 D3 3.13701 0.00022 -0.01086 0.00276 -0.00847 3.12853 D4 0.00821 0.00017 -0.01918 0.00659 -0.01292 -0.00471 D5 -0.00401 0.00014 -0.00547 0.00595 0.00049 -0.00352 D6 -3.13280 0.00010 -0.01379 0.00978 -0.00395 -3.13676 D7 -3.13761 -0.00019 0.01117 -0.00288 0.00783 -3.12978 D8 0.00511 -0.00013 0.00304 -0.00018 0.00252 0.00762 D9 0.00345 -0.00013 0.00548 -0.00577 -0.00024 0.00321 D10 -3.13701 -0.00007 -0.00265 -0.00307 -0.00555 3.14062 D11 0.00040 -0.00003 -0.00012 -0.00134 -0.00151 -0.00111 D12 -3.13434 -0.00011 0.00421 -0.00894 -0.00473 -3.13907 D13 3.13387 0.00010 -0.00431 0.00789 0.00361 3.13748 D14 -0.00087 0.00003 0.00002 0.00029 0.00039 -0.00047 D15 0.00303 -0.00011 0.00338 -0.00386 -0.00055 0.00248 D16 3.13154 -0.00007 0.01185 -0.00778 0.00398 3.13551 D17 3.13730 0.00002 -0.00042 0.00450 0.00407 3.14137 D18 -0.01738 0.00006 0.00806 0.00058 0.00860 -0.00879 D19 -0.00158 0.00006 -0.00341 0.00339 -0.00011 -0.00169 D20 3.13884 0.00000 0.00494 0.00056 0.00546 -3.13889 D21 -3.13698 -0.00001 0.00052 -0.00350 -0.00302 -3.14000 D22 0.00343 -0.00007 0.00887 -0.00632 0.00255 0.00598 D23 1.93708 0.00013 0.05544 0.00551 0.06092 1.99800 D24 -2.23307 0.00013 0.05617 0.00524 0.06137 -2.17170 D25 -0.14966 0.00013 0.05714 0.00536 0.06246 -0.08720 D26 -1.18956 0.00008 0.04572 0.00998 0.05573 -1.13383 D27 0.92347 0.00008 0.04644 0.00971 0.05618 0.97965 D28 3.00688 0.00008 0.04742 0.00983 0.05727 3.06415 D29 2.09478 -0.00004 -0.02570 0.00120 -0.02454 2.07024 D30 -2.08010 0.00006 -0.02465 0.00000 -0.02469 -2.10480 D31 0.01043 -0.00013 -0.03132 0.00271 -0.02864 -0.01821 D32 -1.04548 0.00003 -0.03525 0.00439 -0.03082 -1.07630 D33 1.06282 0.00013 -0.03420 0.00319 -0.03097 1.03185 D34 -3.12983 -0.00006 -0.04087 0.00590 -0.03492 3.11843 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.075533 0.001800 NO RMS Displacement 0.024371 0.001200 NO Predicted change in Energy=-4.998264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335786 1.149057 0.114803 2 6 0 -0.990550 -0.980097 -0.191534 3 6 0 0.373193 -0.958584 -0.187765 4 1 0 -0.271169 2.252953 0.262944 5 1 0 -1.676995 -1.798189 -0.308200 6 1 0 1.084070 -1.755878 -0.299828 7 7 0 -1.413423 0.342912 0.000405 8 7 0 0.759724 0.372395 0.005073 9 6 0 -2.814256 0.812512 0.060613 10 1 0 -3.298286 0.658005 -0.906503 11 1 0 -3.350391 0.267384 0.840425 12 1 0 -2.803734 1.877025 0.298378 13 6 0 2.149821 0.903514 0.079372 14 1 0 2.660797 0.447640 0.930005 15 1 0 2.669835 0.668315 -0.851725 16 1 0 2.062765 1.993515 0.213453 17 17 0 0.767518 4.003627 0.466037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248524 0.000000 3 C 2.244182 1.363919 0.000000 4 H 1.115664 3.343153 3.306404 0.000000 5 H 3.265583 1.074286 2.218719 4.326003 0.000000 6 H 3.259841 2.217569 1.074049 4.268970 2.761402 7 N 1.350651 1.402147 2.218400 2.240965 2.179225 8 N 1.347363 2.220665 1.399320 2.160031 3.278289 9 C 2.501802 2.569617 3.654902 2.929692 2.871436 10 H 3.171845 2.918939 4.075500 3.615923 3.003238 11 H 3.223618 2.861817 4.052808 3.709120 2.895891 12 H 2.579613 3.419181 4.286010 2.560559 3.891616 13 C 2.497957 3.671963 2.587504 2.777747 4.700418 14 H 3.183717 4.077821 2.908609 3.507214 5.039181 15 H 3.193595 4.068358 2.891748 3.521799 5.027325 16 H 2.544777 4.281252 3.424984 2.348831 5.351163 17 Cl 3.080457 5.325478 5.020607 2.045722 6.343198 6 7 8 9 10 6 H 0.000000 7 N 3.276054 0.000000 8 N 2.174330 2.173352 0.000000 9 C 4.682253 1.478676 3.601406 0.000000 10 H 5.039834 2.115296 4.168932 1.092461 0.000000 11 H 5.005818 2.112625 4.195460 1.092113 1.790825 12 H 5.354517 2.091711 3.879197 1.090793 1.783909 13 C 2.889980 3.607938 1.489959 4.964947 5.542030 14 H 2.975576 4.180238 2.115476 5.555644 6.239205 15 H 2.948891 4.183899 2.114284 5.561332 5.968382 16 H 3.908868 3.854058 2.090303 5.020305 5.637265 17 Cl 5.818819 4.286508 3.660382 4.814217 5.441307 11 12 13 14 15 11 H 0.000000 12 H 1.784262 0.000000 13 C 5.588935 5.053058 0.000000 14 H 6.014557 5.683590 1.092014 0.000000 15 H 6.266358 5.722209 1.092096 1.795367 0.000000 16 H 5.716195 4.868634 1.101662 1.805774 1.805351 17 Cl 5.572868 4.159854 3.416281 4.055221 4.059509 16 17 16 H 0.000000 17 Cl 2.404582 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170835 -0.220677 -0.014349 2 6 0 -2.362630 0.280452 0.013241 3 6 0 -1.665751 1.452899 0.012503 4 1 0 0.827697 -0.718296 -0.018102 5 1 0 -3.420853 0.095614 0.022745 6 1 0 -2.010924 2.469942 0.020355 7 7 0 -1.412995 -0.750980 -0.005606 8 7 0 -0.306785 1.119784 -0.006077 9 6 0 -1.698582 -2.201815 -0.004634 10 1 0 -2.181009 -2.483427 0.934211 11 1 0 -2.346317 -2.448452 -0.848625 12 1 0 -0.750734 -2.732722 -0.102369 13 6 0 0.849572 2.059355 -0.010671 14 1 0 0.807142 2.672723 -0.913153 15 1 0 0.800911 2.686391 0.882151 16 1 0 1.759169 1.437885 -0.002307 17 17 0 2.873102 -0.693093 0.007667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2611206 1.0163094 0.7075449 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6198976478 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000245 -0.000163 Ang= 0.04 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779481189 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052784 0.000205017 0.000308273 2 6 0.000649872 -0.000667860 0.000082627 3 6 -0.000547395 -0.000328112 0.000193596 4 1 0.001099921 0.000304574 0.000159509 5 1 -0.000200368 0.000220987 0.000003511 6 1 0.000149537 0.000157229 -0.000031335 7 7 -0.000039013 0.000253168 -0.000172726 8 7 0.000297170 -0.000100396 -0.000448910 9 6 -0.000210919 0.000128051 -0.000156833 10 1 0.000041423 -0.000076498 0.000111682 11 1 0.000066003 0.000076929 0.000007103 12 1 0.000036430 -0.000063674 -0.000060698 13 6 0.000351614 0.000183333 -0.000161591 14 1 -0.000070285 0.000020619 -0.000013079 15 1 -0.000040689 0.000017323 0.000100722 16 1 -0.000154890 -0.000063129 0.000070951 17 17 -0.000375628 -0.000267562 0.000007197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099921 RMS 0.000313034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737901 RMS 0.000168713 Search for a local minimum. Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -5.45D-05 DEPred=-5.00D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.9221D+00 6.2024D-01 Trust test= 1.09D+00 RLast= 2.07D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00497 0.00696 0.01179 0.01233 Eigenvalues --- 0.01439 0.01677 0.01766 0.03662 0.04745 Eigenvalues --- 0.05486 0.07489 0.07723 0.07743 0.08570 Eigenvalues --- 0.14735 0.15953 0.15999 0.16013 0.16020 Eigenvalues --- 0.16045 0.16345 0.16986 0.17991 0.22915 Eigenvalues --- 0.23886 0.25101 0.27543 0.30828 0.35492 Eigenvalues --- 0.35710 0.36994 0.37225 0.37230 0.37234 Eigenvalues --- 0.37317 0.37573 0.38006 0.38028 0.38693 Eigenvalues --- 0.39802 0.42821 0.44906 0.46419 0.53890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.07211398D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86663 -1.17983 0.38258 0.01912 -0.23815 RFO-DIIS coefs: 0.04641 0.14566 -0.04243 Iteration 1 RMS(Cart)= 0.01167815 RMS(Int)= 0.00019807 Iteration 2 RMS(Cart)= 0.00017442 RMS(Int)= 0.00012796 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10830 0.00010 0.00364 -0.00102 0.00262 2.11092 R2 2.55236 -0.00005 -0.00051 0.00049 -0.00010 2.55226 R3 2.54615 0.00023 -0.00054 0.00153 0.00090 2.54705 R4 2.57743 -0.00018 -0.00038 0.00000 -0.00027 2.57716 R5 2.03011 -0.00004 0.00000 -0.00005 -0.00005 2.03005 R6 2.64967 0.00048 0.00077 0.00009 0.00090 2.65057 R7 2.02966 -0.00001 0.00002 -0.00005 -0.00003 2.02963 R8 2.64433 0.00022 0.00066 -0.00015 0.00054 2.64487 R9 3.86586 -0.00042 -0.01210 0.00052 -0.01158 3.85428 R10 2.79429 0.00008 0.00005 0.00021 0.00026 2.79455 R11 2.81561 0.00014 -0.00055 0.00089 0.00034 2.81595 R12 2.06445 -0.00011 0.00002 -0.00022 -0.00020 2.06425 R13 2.06379 -0.00007 0.00023 -0.00019 0.00005 2.06384 R14 2.06130 -0.00008 0.00017 -0.00024 -0.00007 2.06123 R15 2.06361 -0.00005 -0.00015 -0.00006 -0.00021 2.06339 R16 2.06376 -0.00011 0.00048 -0.00040 0.00008 2.06385 R17 2.08184 -0.00004 0.00020 -0.00022 -0.00002 2.08182 A1 2.27578 0.00042 0.00477 -0.00283 0.00260 2.27838 A2 2.13421 -0.00036 -0.00502 0.00203 -0.00233 2.13187 A3 1.87316 -0.00007 -0.00134 0.00079 -0.00026 1.87290 A4 2.27997 0.00029 0.00064 0.00120 0.00182 2.28179 A5 1.86115 0.00001 -0.00013 0.00007 -0.00001 1.86114 A6 2.14206 -0.00031 -0.00050 -0.00128 -0.00180 2.14026 A7 2.27810 0.00022 0.00148 0.00000 0.00147 2.27956 A8 1.86667 -0.00001 -0.00103 0.00105 0.00005 1.86672 A9 2.13841 -0.00021 -0.00044 -0.00106 -0.00151 2.13690 A10 2.66669 0.00074 0.00194 0.00430 0.00625 2.67293 A11 1.91149 0.00000 0.00087 -0.00055 0.00019 1.91168 A12 2.16864 -0.00005 -0.00161 0.00096 -0.00059 2.16805 A13 2.20302 0.00004 0.00076 -0.00041 0.00041 2.20344 A14 1.91230 0.00006 0.00153 -0.00135 0.00003 1.91234 A15 2.15202 -0.00035 -0.00371 0.00227 -0.00135 2.15066 A16 2.21886 0.00029 0.00213 -0.00090 0.00133 2.22018 A17 1.91641 -0.00002 -0.00089 0.00017 -0.00072 1.91570 A18 1.91306 -0.00002 0.00045 0.00026 0.00071 1.91378 A19 1.88564 -0.00004 -0.00049 -0.00018 -0.00067 1.88497 A20 1.92198 0.00002 0.00023 -0.00010 0.00013 1.92211 A21 1.91268 0.00005 0.00012 0.00014 0.00026 1.91293 A22 1.91369 0.00002 0.00056 -0.00029 0.00028 1.91397 A23 1.90349 -0.00005 0.00086 -0.00070 0.00016 1.90365 A24 1.90177 0.00009 -0.00016 0.00049 0.00032 1.90209 A25 1.85984 -0.00025 -0.00310 0.00157 -0.00154 1.85830 A26 1.92987 0.00003 0.00038 -0.00016 0.00021 1.93009 A27 1.93394 0.00006 0.00371 -0.00289 0.00082 1.93476 A28 1.93315 0.00011 -0.00180 0.00178 -0.00003 1.93312 D1 -3.10186 -0.00001 0.03455 -0.00636 0.02819 -3.07367 D2 0.02896 -0.00005 0.03734 -0.00850 0.02884 0.05780 D3 3.12853 0.00013 0.00168 0.00056 0.00201 3.13054 D4 -0.00471 0.00009 -0.00023 -0.00001 -0.00044 -0.00514 D5 -0.00352 0.00016 -0.00099 0.00244 0.00145 -0.00207 D6 -3.13676 0.00013 -0.00290 0.00187 -0.00100 -3.13776 D7 -3.12978 -0.00012 -0.00184 -0.00027 -0.00238 -3.13216 D8 0.00762 -0.00005 -0.00370 0.00380 -0.00011 0.00751 D9 0.00321 -0.00015 0.00012 -0.00200 -0.00184 0.00137 D10 3.14062 -0.00008 -0.00174 0.00207 0.00043 3.14105 D11 -0.00111 -0.00001 -0.00046 0.00009 -0.00042 -0.00153 D12 -3.13907 -0.00006 -0.00375 0.00198 -0.00179 -3.14086 D13 3.13748 0.00008 0.00193 -0.00120 0.00075 3.13823 D14 -0.00047 0.00002 -0.00136 0.00070 -0.00062 -0.00109 D15 0.00248 -0.00011 0.00151 -0.00196 -0.00050 0.00198 D16 3.13551 -0.00008 0.00343 -0.00136 0.00201 3.13752 D17 3.14137 -0.00003 0.00372 -0.00311 0.00057 -3.14125 D18 -0.00879 0.00000 0.00563 -0.00252 0.00307 -0.00572 D19 -0.00169 0.00008 0.00080 0.00079 0.00154 -0.00015 D20 -3.13889 0.00000 0.00268 -0.00349 -0.00083 -3.13972 D21 -3.14000 0.00003 -0.00217 0.00249 0.00030 -3.13970 D22 0.00598 -0.00005 -0.00029 -0.00178 -0.00207 0.00391 D23 1.99800 0.00010 0.02797 0.00507 0.03302 2.03102 D24 -2.17170 0.00009 0.02798 0.00521 0.03318 -2.13852 D25 -0.08720 0.00008 0.02864 0.00491 0.03353 -0.05367 D26 -1.13383 0.00006 0.02575 0.00440 0.03016 -1.10367 D27 0.97965 0.00005 0.02576 0.00454 0.03032 1.00997 D28 3.06415 0.00004 0.02641 0.00424 0.03067 3.09482 D29 2.07024 -0.00008 -0.00555 -0.00229 -0.00786 2.06237 D30 -2.10480 -0.00002 -0.00467 -0.00262 -0.00731 -2.11211 D31 -0.01821 0.00002 -0.00866 0.00063 -0.00805 -0.02626 D32 -1.07630 0.00000 -0.00772 0.00251 -0.00518 -1.08149 D33 1.03185 0.00006 -0.00684 0.00219 -0.00463 1.02721 D34 3.11843 0.00010 -0.01083 0.00544 -0.00537 3.11307 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.047425 0.001800 NO RMS Displacement 0.011708 0.001200 NO Predicted change in Energy=-1.492098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335275 1.147921 0.118300 2 6 0 -0.990558 -0.980069 -0.198522 3 6 0 0.373049 -0.959261 -0.193655 4 1 0 -0.267444 2.252075 0.273378 5 1 0 -1.678806 -1.795902 -0.320024 6 1 0 1.084780 -1.755286 -0.309126 7 7 0 -1.413039 0.342757 -0.001055 8 7 0 0.760251 0.371042 0.004492 9 6 0 -2.813625 0.813069 0.062633 10 1 0 -3.307240 0.634084 -0.895254 11 1 0 -3.341517 0.287698 0.861434 12 1 0 -2.800598 1.883210 0.273282 13 6 0 2.150043 0.902847 0.083068 14 1 0 2.658232 0.448424 0.936000 15 1 0 2.673604 0.667257 -0.845991 16 1 0 2.060416 1.992871 0.215171 17 17 0 0.760859 4.003371 0.461823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249026 0.000000 3 C 2.244829 1.363774 0.000000 4 H 1.117052 3.345496 3.307723 0.000000 5 H 3.265471 1.074258 2.219469 4.327839 0.000000 6 H 3.260040 2.218157 1.074035 4.269282 2.763905 7 N 1.350596 1.402623 2.218660 2.243479 2.178585 8 N 1.347840 2.220822 1.399605 2.160265 3.278712 9 C 2.501488 2.570432 3.655369 2.932267 2.870709 10 H 3.181808 2.908254 4.071304 3.636477 2.981194 11 H 3.213988 2.873629 4.057846 3.695201 2.915791 12 H 2.577302 3.420118 4.285989 2.559870 3.891824 13 C 2.497621 3.672607 2.588771 2.775045 4.701682 14 H 3.181039 4.079388 2.912003 3.500257 5.042270 15 H 3.195974 4.069273 2.891999 3.523408 5.028644 16 H 2.542176 4.279948 3.424826 2.342969 5.350048 17 Cl 3.077841 5.323362 5.020733 2.039596 6.339938 6 7 8 9 10 6 H 0.000000 7 N 3.276552 0.000000 8 N 2.173694 2.173481 0.000000 9 C 4.683184 1.478814 3.601577 0.000000 10 H 5.034131 2.114820 4.174113 1.092355 0.000000 11 H 5.013591 2.113278 4.191157 1.092139 1.790841 12 H 5.354812 2.091310 3.877956 1.090754 1.783951 13 C 2.890376 3.607815 1.490139 4.964522 5.550792 14 H 2.980341 4.179053 2.115662 5.553103 6.242982 15 H 2.946405 4.185674 2.114707 5.563860 5.981140 16 H 3.908380 3.851561 2.089293 5.017118 5.647219 17 Cl 5.819056 4.282544 3.661006 4.807734 5.453731 11 12 13 14 15 11 H 0.000000 12 H 1.784426 0.000000 13 C 5.580456 5.050360 0.000000 14 H 6.002364 5.683012 1.091902 0.000000 15 H 6.264267 5.718234 1.092141 1.795444 0.000000 16 H 5.701416 4.862598 1.101651 1.806182 1.805358 17 Cl 5.549360 4.149048 3.418557 4.057402 4.061851 16 17 16 H 0.000000 17 Cl 2.406615 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169574 -0.219341 -0.019314 2 6 0 -2.362897 0.276665 0.018495 3 6 0 -1.669124 1.450784 0.016570 4 1 0 0.832638 -0.712564 -0.029739 5 1 0 -3.420208 0.087158 0.032963 6 1 0 -2.015381 2.467411 0.027834 7 7 0 -1.410354 -0.752622 -0.005645 8 7 0 -0.309084 1.121203 -0.007156 9 6 0 -1.691653 -2.204434 -0.007948 10 1 0 -2.198379 -2.483918 0.918528 11 1 0 -2.315494 -2.456310 -0.868266 12 1 0 -0.739609 -2.732131 -0.077897 13 6 0 0.846148 2.062413 -0.015830 14 1 0 0.802629 2.672331 -0.920460 15 1 0 0.797652 2.692560 0.874863 16 1 0 1.755617 1.440810 -0.005331 17 17 0 2.871718 -0.691290 0.010899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2586443 1.0176288 0.7079652 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6386712024 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000165 -0.000729 Ang= 0.09 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779501695 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578304 0.000157032 0.000480081 2 6 0.000338044 -0.000347763 0.000100185 3 6 -0.000234096 -0.000067254 0.000069970 4 1 0.000741454 -0.000098707 -0.000262714 5 1 -0.000076235 0.000093236 0.000004296 6 1 0.000038661 0.000042223 -0.000067065 7 7 0.000078376 0.000273482 -0.000143247 8 7 -0.000066338 -0.000069661 -0.000176754 9 6 -0.000087359 0.000026749 -0.000113847 10 1 0.000022065 -0.000040398 0.000077979 11 1 0.000037039 0.000057943 0.000005263 12 1 -0.000002776 -0.000045715 -0.000040480 13 6 0.000089393 0.000154544 -0.000298169 14 1 -0.000010425 0.000038824 0.000042164 15 1 -0.000077365 0.000019128 0.000132734 16 1 0.000049381 -0.000072954 0.000096551 17 17 -0.000261516 -0.000120711 0.000093053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741454 RMS 0.000197368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685748 RMS 0.000111216 Search for a local minimum. Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.05D-05 DEPred=-1.49D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 1.9221D+00 2.7209D-01 Trust test= 1.37D+00 RLast= 9.07D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00376 0.00674 0.01174 0.01251 Eigenvalues --- 0.01449 0.01689 0.01770 0.03606 0.04679 Eigenvalues --- 0.05313 0.07490 0.07719 0.07745 0.08374 Eigenvalues --- 0.13248 0.15932 0.16000 0.16005 0.16033 Eigenvalues --- 0.16048 0.16240 0.16982 0.17715 0.22655 Eigenvalues --- 0.23119 0.25066 0.27417 0.32540 0.35547 Eigenvalues --- 0.35774 0.37033 0.37225 0.37230 0.37233 Eigenvalues --- 0.37331 0.37587 0.38010 0.38050 0.38675 Eigenvalues --- 0.40190 0.42491 0.45230 0.46454 0.53922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.86898191D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01962 -0.57039 -1.24059 0.96699 -0.02986 RFO-DIIS coefs: -0.20326 -0.07862 0.22981 -0.09370 Iteration 1 RMS(Cart)= 0.00795851 RMS(Int)= 0.00013308 Iteration 2 RMS(Cart)= 0.00007193 RMS(Int)= 0.00011384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11092 -0.00021 -0.00020 0.00078 0.00058 2.11150 R2 2.55226 -0.00012 -0.00084 0.00051 -0.00040 2.55186 R3 2.54705 -0.00003 -0.00082 0.00121 0.00032 2.54737 R4 2.57716 -0.00017 -0.00109 0.00073 -0.00027 2.57689 R5 2.03005 -0.00002 -0.00011 0.00004 -0.00007 2.02998 R6 2.65057 0.00024 0.00157 -0.00060 0.00100 2.65157 R7 2.02963 0.00000 0.00002 -0.00003 -0.00001 2.02962 R8 2.64487 0.00005 0.00031 -0.00007 0.00026 2.64513 R9 3.85428 -0.00023 -0.01342 0.00371 -0.00971 3.84457 R10 2.79455 0.00003 0.00023 -0.00006 0.00017 2.79472 R11 2.81595 0.00010 -0.00023 0.00050 0.00027 2.81623 R12 2.06425 -0.00007 -0.00049 0.00026 -0.00024 2.06402 R13 2.06384 -0.00004 -0.00024 0.00014 -0.00010 2.06374 R14 2.06123 -0.00005 -0.00034 0.00021 -0.00013 2.06109 R15 2.06339 0.00001 0.00028 -0.00032 -0.00004 2.06335 R16 2.06385 -0.00015 -0.00094 0.00058 -0.00037 2.06348 R17 2.08182 -0.00006 -0.00109 0.00078 -0.00032 2.08150 A1 2.27838 0.00020 0.00586 -0.00418 0.00226 2.28063 A2 2.13187 -0.00017 -0.00640 0.00359 -0.00223 2.12965 A3 1.87290 -0.00003 -0.00087 0.00059 0.00000 1.87290 A4 2.28179 0.00013 0.00197 -0.00025 0.00169 2.28347 A5 1.86114 -0.00001 0.00008 -0.00021 -0.00008 1.86106 A6 2.14026 -0.00011 -0.00203 0.00046 -0.00160 2.13866 A7 2.27956 0.00006 0.00171 -0.00086 0.00083 2.28039 A8 1.86672 -0.00002 -0.00092 0.00090 0.00002 1.86674 A9 2.13690 -0.00004 -0.00078 -0.00004 -0.00085 2.13605 A10 2.67293 0.00069 0.00301 0.00359 0.00659 2.67953 A11 1.91168 0.00000 0.00015 -0.00006 0.00000 1.91167 A12 2.16805 0.00004 -0.00039 0.00041 0.00007 2.16813 A13 2.20344 -0.00004 0.00022 -0.00033 -0.00007 2.20337 A14 1.91234 0.00006 0.00140 -0.00121 0.00007 1.91241 A15 2.15066 -0.00015 -0.00388 0.00270 -0.00113 2.14953 A16 2.22018 0.00008 0.00250 -0.00149 0.00107 2.22125 A17 1.91570 -0.00001 -0.00081 0.00045 -0.00036 1.91533 A18 1.91378 -0.00001 0.00013 0.00003 0.00015 1.91393 A19 1.88497 0.00001 0.00013 -0.00034 -0.00021 1.88476 A20 1.92211 0.00000 0.00006 -0.00002 0.00003 1.92215 A21 1.91293 0.00001 0.00034 0.00005 0.00039 1.91332 A22 1.91397 -0.00001 0.00015 -0.00016 -0.00001 1.91396 A23 1.90365 -0.00002 0.00060 -0.00100 -0.00040 1.90324 A24 1.90209 0.00000 0.00093 -0.00042 0.00052 1.90261 A25 1.85830 0.00007 -0.00342 0.00325 -0.00018 1.85813 A26 1.93009 0.00002 0.00115 -0.00089 0.00026 1.93035 A27 1.93476 -0.00008 0.00051 -0.00122 -0.00072 1.93404 A28 1.93312 0.00002 0.00010 0.00041 0.00051 1.93363 D1 -3.07367 -0.00004 -0.01711 -0.00588 -0.02300 -3.09667 D2 0.05780 -0.00012 -0.01130 -0.00637 -0.01766 0.04014 D3 3.13054 0.00004 0.00607 -0.00043 0.00543 3.13597 D4 -0.00514 0.00002 0.00688 -0.00194 0.00476 -0.00039 D5 -0.00207 0.00011 0.00072 -0.00001 0.00069 -0.00138 D6 -3.13776 0.00009 0.00153 -0.00152 0.00002 -3.13774 D7 -3.13216 -0.00002 -0.00576 0.00099 -0.00499 -3.13715 D8 0.00751 -0.00001 -0.00257 0.00003 -0.00274 0.00477 D9 0.00137 -0.00008 -0.00134 0.00057 -0.00073 0.00064 D10 3.14105 -0.00007 0.00185 -0.00039 0.00152 -3.14061 D11 -0.00153 0.00000 0.00072 0.00023 0.00088 -0.00066 D12 -3.14086 -0.00004 -0.00185 0.00146 -0.00045 -3.14131 D13 3.13823 0.00008 0.00161 -0.00035 0.00128 3.13951 D14 -0.00109 0.00005 -0.00096 0.00088 -0.00006 -0.00115 D15 0.00198 -0.00010 0.00021 -0.00056 -0.00039 0.00159 D16 3.13752 -0.00008 -0.00064 0.00099 0.00030 3.13782 D17 -3.14125 -0.00002 0.00113 -0.00109 -0.00003 -3.14128 D18 -0.00572 0.00000 0.00028 0.00046 0.00066 -0.00505 D19 -0.00015 0.00002 0.00145 -0.00093 0.00049 0.00034 D20 -3.13972 0.00001 -0.00192 0.00008 -0.00188 3.14158 D21 -3.13970 -0.00001 -0.00086 0.00018 -0.00071 -3.14041 D22 0.00391 -0.00002 -0.00423 0.00119 -0.00308 0.00083 D23 2.03102 0.00006 0.01058 0.00280 0.01337 2.04439 D24 -2.13852 0.00006 0.01022 0.00307 0.01328 -2.12524 D25 -0.05367 0.00005 0.01055 0.00269 0.01323 -0.04045 D26 -1.10367 0.00004 0.01153 0.00104 0.01258 -1.09109 D27 1.00997 0.00004 0.01117 0.00131 0.01249 1.02246 D28 3.09482 0.00003 0.01150 0.00092 0.01244 3.10726 D29 2.06237 -0.00002 0.00654 0.00032 0.00685 2.06922 D30 -2.11211 -0.00001 0.00887 -0.00162 0.00724 -2.10487 D31 -0.02626 0.00005 0.00757 0.00047 0.00802 -0.01824 D32 -1.08149 -0.00001 0.01030 -0.00081 0.00951 -1.07198 D33 1.02721 0.00000 0.01263 -0.00275 0.00990 1.03712 D34 3.11307 0.00006 0.01133 -0.00066 0.01068 3.12375 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.034394 0.001800 NO RMS Displacement 0.007966 0.001200 NO Predicted change in Energy=-6.607378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334757 1.148046 0.114257 2 6 0 -0.990587 -0.980943 -0.196529 3 6 0 0.372884 -0.960494 -0.192237 4 1 0 -0.263954 2.252119 0.270773 5 1 0 -1.680465 -1.795719 -0.315496 6 1 0 1.085018 -1.756316 -0.306552 7 7 0 -1.412686 0.343112 -0.002761 8 7 0 0.760585 0.370423 0.001751 9 6 0 -2.813200 0.813990 0.060414 10 1 0 -3.310826 0.620414 -0.892405 11 1 0 -3.337330 0.300550 0.869314 12 1 0 -2.799319 1.887071 0.255081 13 6 0 2.150121 0.903256 0.080617 14 1 0 2.659957 0.444595 0.930263 15 1 0 2.672457 0.673785 -0.850431 16 1 0 2.059460 1.992132 0.219884 17 17 0 0.755774 4.000086 0.480010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249287 0.000000 3 C 2.245135 1.363631 0.000000 4 H 1.117357 3.346498 3.307691 0.000000 5 H 3.265175 1.074218 2.220143 4.328418 0.000000 6 H 3.260085 2.218433 1.074028 4.268557 2.765778 7 N 1.350386 1.403151 2.218907 2.244707 2.178097 8 N 1.348009 2.220835 1.399744 2.159359 3.278954 9 C 2.501434 2.570938 3.655647 2.934470 2.869666 10 H 3.185710 2.903807 4.069302 3.646761 2.971296 11 H 3.209954 2.878445 4.059902 3.689514 2.922896 12 H 2.576831 3.420667 4.286209 2.561558 3.891058 13 C 2.497132 3.673018 2.589707 2.771885 4.702633 14 H 3.182612 4.077780 2.909465 3.500189 5.040851 15 H 3.193569 4.072297 2.896916 3.517208 5.033143 16 H 2.540849 4.279644 3.425256 2.338469 5.349905 17 Cl 3.075251 5.321478 5.020545 2.034457 6.337148 6 7 8 9 10 6 H 0.000000 7 N 3.276952 0.000000 8 N 2.173321 2.173447 0.000000 9 C 4.683721 1.478904 3.601684 0.000000 10 H 5.031453 2.114544 4.175931 1.092231 0.000000 11 H 5.017023 2.113429 4.189326 1.092087 1.790717 12 H 5.355163 2.091182 3.877797 1.090683 1.784036 13 C 2.890963 3.607534 1.490282 4.964164 5.554162 14 H 2.975592 4.179384 2.115479 5.554146 6.245260 15 H 2.953160 4.185246 2.115065 5.562529 5.983668 16 H 3.908648 3.850277 2.089162 5.015601 5.653208 17 Cl 5.819213 4.278872 3.661040 4.802586 5.462869 11 12 13 14 15 11 H 0.000000 12 H 1.784317 0.000000 13 C 5.576506 5.049285 0.000000 14 H 5.999326 5.686853 1.091880 0.000000 15 H 6.262138 5.712666 1.091945 1.795427 0.000000 16 H 5.692851 4.860042 1.101483 1.805577 1.805375 17 Cl 5.530970 4.141752 3.419660 4.058345 4.063008 16 17 16 H 0.000000 17 Cl 2.408141 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168451 -0.218247 -0.012069 2 6 0 -2.363076 0.274058 0.011321 3 6 0 -1.671545 1.449334 0.010549 4 1 0 0.836111 -0.707414 -0.019734 5 1 0 -3.419739 0.080846 0.020058 6 1 0 -2.018888 2.465619 0.017977 7 7 0 -1.408062 -0.753824 -0.004162 8 7 0 -0.310637 1.122217 -0.003792 9 6 0 -1.686661 -2.206250 -0.004673 10 1 0 -2.210114 -2.481804 0.913495 11 1 0 -2.293831 -2.463602 -0.875171 12 1 0 -0.732479 -2.732236 -0.054317 13 6 0 0.843967 2.064444 -0.010046 14 1 0 0.799411 2.676664 -0.913043 15 1 0 0.795870 2.691915 0.882316 16 1 0 1.753680 1.443450 -0.002734 17 17 0 2.870321 -0.690130 0.006844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2571704 1.0188034 0.7083583 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6794841397 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000113 -0.000499 Ang= 0.06 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779514623 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271874 -0.000045177 0.000364740 2 6 0.000043597 0.000001717 0.000122440 3 6 -0.000003874 0.000030295 -0.000016318 4 1 0.000409580 -0.000052518 -0.000244295 5 1 0.000028293 -0.000024148 -0.000012241 6 1 -0.000025972 -0.000031234 -0.000044266 7 7 0.000120835 0.000087388 -0.000168358 8 7 -0.000192423 -0.000008977 -0.000031067 9 6 0.000029575 -0.000035530 -0.000045496 10 1 -0.000013216 -0.000021122 0.000015681 11 1 -0.000000444 0.000032494 0.000033026 12 1 -0.000011126 -0.000000758 -0.000027572 13 6 -0.000040795 -0.000008125 -0.000135354 14 1 0.000028962 0.000006884 0.000026281 15 1 -0.000019306 0.000001891 0.000029588 16 1 0.000058811 -0.000001668 0.000044709 17 17 -0.000140623 0.000068588 0.000088500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409580 RMS 0.000110243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635500 RMS 0.000081461 Search for a local minimum. Step number 13 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.29D-05 DEPred=-6.61D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.9221D+00 1.5214D-01 Trust test= 1.96D+00 RLast= 5.07D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00212 0.00585 0.01178 0.01271 Eigenvalues --- 0.01483 0.01688 0.01765 0.03594 0.04893 Eigenvalues --- 0.05231 0.07491 0.07705 0.07740 0.08037 Eigenvalues --- 0.13525 0.15913 0.15979 0.16004 0.16039 Eigenvalues --- 0.16058 0.16269 0.16895 0.17554 0.21814 Eigenvalues --- 0.23025 0.24895 0.27336 0.32529 0.35498 Eigenvalues --- 0.35705 0.36995 0.37221 0.37232 0.37235 Eigenvalues --- 0.37325 0.37488 0.37973 0.38013 0.38615 Eigenvalues --- 0.38745 0.43005 0.45391 0.48706 0.54823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.59387907D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55659 -2.00000 0.50742 0.13462 -0.17917 RFO-DIIS coefs: -0.01222 0.02051 0.01264 -0.06934 0.02897 Iteration 1 RMS(Cart)= 0.01433281 RMS(Int)= 0.00023795 Iteration 2 RMS(Cart)= 0.00023611 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11150 0.00001 0.00095 0.00052 0.00147 2.11297 R2 2.55186 -0.00007 -0.00044 -0.00018 -0.00058 2.55128 R3 2.54737 -0.00005 0.00020 -0.00024 0.00001 2.54738 R4 2.57689 -0.00012 -0.00006 -0.00031 -0.00042 2.57647 R5 2.02998 0.00000 -0.00005 0.00000 -0.00006 2.02992 R6 2.65157 0.00000 0.00078 0.00009 0.00086 2.65243 R7 2.02962 0.00001 0.00000 0.00003 0.00003 2.02965 R8 2.64513 -0.00003 0.00013 0.00002 0.00013 2.64526 R9 3.84457 0.00000 -0.01213 -0.00038 -0.01251 3.83206 R10 2.79472 -0.00001 0.00010 -0.00004 0.00005 2.79478 R11 2.81623 0.00002 0.00018 -0.00014 0.00003 2.81626 R12 2.06402 0.00000 -0.00021 0.00001 -0.00020 2.06382 R13 2.06374 0.00001 -0.00001 0.00008 0.00007 2.06382 R14 2.06109 -0.00001 -0.00011 -0.00001 -0.00011 2.06098 R15 2.06335 0.00003 -0.00003 0.00009 0.00006 2.06342 R16 2.06348 -0.00004 -0.00034 0.00008 -0.00026 2.06322 R17 2.08150 0.00000 -0.00036 0.00002 -0.00035 2.08115 A1 2.28063 0.00000 0.00206 0.00089 0.00265 2.28328 A2 2.12965 0.00006 -0.00158 -0.00048 -0.00236 2.12729 A3 1.87290 -0.00007 0.00024 -0.00040 -0.00029 1.87261 A4 2.28347 -0.00004 0.00125 -0.00044 0.00082 2.28429 A5 1.86106 0.00000 -0.00012 0.00009 -0.00004 1.86101 A6 2.13866 0.00004 -0.00113 0.00035 -0.00077 2.13788 A7 2.28039 -0.00003 0.00034 -0.00006 0.00029 2.28068 A8 1.86674 -0.00002 0.00011 -0.00036 -0.00026 1.86648 A9 2.13605 0.00006 -0.00045 0.00041 -0.00003 2.13602 A10 2.67953 0.00064 0.00927 0.00373 0.01300 2.69253 A11 1.91167 0.00004 -0.00008 0.00017 0.00015 1.91182 A12 2.16813 0.00002 0.00026 -0.00005 0.00018 2.16830 A13 2.20337 -0.00005 -0.00016 -0.00012 -0.00031 2.20306 A14 1.91241 0.00006 -0.00011 0.00050 0.00045 1.91286 A15 2.14953 0.00004 -0.00070 -0.00033 -0.00107 2.14846 A16 2.22125 -0.00010 0.00083 -0.00018 0.00061 2.22186 A17 1.91533 0.00001 -0.00049 -0.00009 -0.00058 1.91475 A18 1.91393 0.00001 0.00057 0.00033 0.00089 1.91483 A19 1.88476 0.00001 -0.00038 -0.00002 -0.00040 1.88436 A20 1.92215 0.00000 0.00004 0.00007 0.00011 1.92225 A21 1.91332 -0.00001 0.00026 -0.00008 0.00018 1.91350 A22 1.91396 -0.00002 0.00001 -0.00021 -0.00020 1.91376 A23 1.90324 0.00001 -0.00032 0.00058 0.00026 1.90350 A24 1.90261 -0.00002 0.00024 0.00010 0.00034 1.90295 A25 1.85813 0.00009 0.00089 -0.00104 -0.00015 1.85797 A26 1.93035 -0.00001 0.00004 0.00005 0.00009 1.93044 A27 1.93404 -0.00006 -0.00100 -0.00001 -0.00101 1.93303 A28 1.93363 -0.00001 0.00019 0.00029 0.00048 1.93411 D1 -3.09667 -0.00003 -0.00641 -0.00672 -0.01313 -3.10980 D2 0.04014 -0.00010 -0.00744 -0.00592 -0.01336 0.02678 D3 3.13597 0.00001 0.00036 0.00097 0.00139 3.13736 D4 -0.00039 -0.00001 -0.00191 0.00029 -0.00158 -0.00197 D5 -0.00138 0.00007 0.00135 0.00025 0.00160 0.00022 D6 -3.13774 0.00005 -0.00093 -0.00043 -0.00136 -3.13910 D7 -3.13715 0.00001 -0.00015 -0.00083 -0.00092 -3.13808 D8 0.00477 0.00000 -0.00016 -0.00045 -0.00056 0.00421 D9 0.00064 -0.00004 -0.00090 -0.00019 -0.00110 -0.00046 D10 -3.14061 -0.00005 -0.00091 0.00019 -0.00074 -3.14135 D11 -0.00066 -0.00001 0.00121 -0.00039 0.00084 0.00018 D12 -3.14131 -0.00002 -0.00021 -0.00057 -0.00077 3.14110 D13 3.13951 0.00006 0.00211 0.00028 0.00239 -3.14129 D14 -0.00115 0.00005 0.00069 0.00010 0.00078 -0.00037 D15 0.00159 -0.00007 -0.00129 -0.00022 -0.00149 0.00010 D16 3.13782 -0.00005 0.00105 0.00048 0.00155 3.13937 D17 -3.14128 -0.00002 -0.00050 0.00038 -0.00010 -3.14139 D18 -0.00505 0.00001 0.00184 0.00108 0.00294 -0.00212 D19 0.00034 -0.00001 0.00011 0.00006 0.00018 0.00052 D20 3.14158 0.00001 0.00013 -0.00034 -0.00020 3.14138 D21 -3.14041 -0.00001 -0.00116 -0.00011 -0.00127 3.14151 D22 0.00083 0.00000 -0.00115 -0.00051 -0.00165 -0.00082 D23 2.04439 0.00004 0.02926 0.00768 0.03694 2.08133 D24 -2.12524 0.00005 0.02935 0.00791 0.03727 -2.08798 D25 -0.04045 0.00004 0.02946 0.00784 0.03730 -0.00315 D26 -1.09109 0.00002 0.02659 0.00688 0.03348 -1.05761 D27 1.02246 0.00002 0.02669 0.00712 0.03380 1.05627 D28 3.10726 0.00002 0.02680 0.00704 0.03383 3.14109 D29 2.06922 0.00002 0.00086 0.00211 0.00297 2.07220 D30 -2.10487 0.00000 0.00086 0.00259 0.00345 -2.10142 D31 -0.01824 0.00003 0.00171 0.00240 0.00412 -0.01412 D32 -1.07198 0.00000 0.00085 0.00256 0.00340 -1.06857 D33 1.03712 -0.00001 0.00085 0.00303 0.00388 1.04099 D34 3.12375 0.00001 0.00170 0.00285 0.00455 3.12829 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.068235 0.001800 NO RMS Displacement 0.014329 0.001200 NO Predicted change in Energy=-7.703564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333356 1.147600 0.113793 2 6 0 -0.990522 -0.980925 -0.199079 3 6 0 0.372744 -0.961628 -0.194564 4 1 0 -0.258758 2.251941 0.272196 5 1 0 -1.681718 -1.794355 -0.319337 6 1 0 1.084473 -1.757573 -0.310676 7 7 0 -1.411614 0.343928 -0.005287 8 7 0 0.761202 0.368972 0.000576 9 6 0 -2.811903 0.815352 0.059440 10 1 0 -3.320003 0.590563 -0.880795 11 1 0 -3.326455 0.328429 0.890631 12 1 0 -2.796635 1.894135 0.218973 13 6 0 2.150719 0.901748 0.080497 14 1 0 2.661517 0.439987 0.927926 15 1 0 2.672491 0.676642 -0.851772 16 1 0 2.059810 1.989700 0.225265 17 17 0 0.741139 4.001591 0.498169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249528 0.000000 3 C 2.245552 1.363410 0.000000 4 H 1.118134 3.347985 3.308124 0.000000 5 H 3.265085 1.074189 2.220319 4.329808 0.000000 6 H 3.260436 2.218386 1.074042 4.268513 2.766449 7 N 1.350077 1.403606 2.219062 2.246461 2.178035 8 N 1.348013 2.220501 1.399813 2.158626 3.278748 9 C 2.501307 2.571162 3.655702 2.937278 2.869034 10 H 3.196803 2.891504 4.064061 3.668894 2.947379 11 H 3.198931 2.891100 4.065215 3.673299 2.945402 12 H 2.576066 3.420933 4.286182 2.563528 3.890730 13 C 2.496434 3.672876 2.590179 2.768637 4.702809 14 H 3.183206 4.077564 2.909122 3.498738 5.040996 15 H 3.192058 4.073230 2.899084 3.512420 5.034724 16 H 2.539449 4.278926 3.425315 2.333823 5.349270 17 Cl 3.073687 5.320740 5.024852 2.027840 6.334946 6 7 8 9 10 6 H 0.000000 7 N 3.277196 0.000000 8 N 2.173378 2.172968 0.000000 9 C 4.683873 1.478932 3.601361 0.000000 10 H 5.023761 2.114070 4.181166 1.092125 0.000000 11 H 5.025020 2.114125 4.183633 1.092124 1.790728 12 H 5.355230 2.090866 3.877115 1.090623 1.784013 13 C 2.891692 3.606763 1.490300 4.963419 5.563247 14 H 2.974975 4.179774 2.115708 5.554593 6.250818 15 H 2.956347 4.184155 2.115227 5.561307 5.993183 16 H 3.909036 3.848701 2.088929 5.013998 5.667745 17 Cl 5.825811 4.273911 3.666596 4.792569 5.479920 11 12 13 14 15 11 H 0.000000 12 H 1.784173 0.000000 13 C 5.566368 5.047803 0.000000 14 H 5.989128 5.692854 1.091913 0.000000 15 H 6.256563 5.704395 1.091808 1.795398 0.000000 16 H 5.675771 4.857388 1.101300 1.804825 1.805412 17 Cl 5.494676 4.127367 3.430801 4.069099 4.075261 16 17 16 H 0.000000 17 Cl 2.420966 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165922 -0.214928 -0.008658 2 6 0 -2.364095 0.262723 0.007468 3 6 0 -1.680833 1.442571 0.007146 4 1 0 0.843948 -0.694892 -0.013430 5 1 0 -3.419220 0.061345 0.013834 6 1 0 -2.034930 2.456545 0.013350 7 7 0 -1.401577 -0.758828 -0.002540 8 7 0 -0.317669 1.124502 -0.002518 9 6 0 -1.670519 -2.213101 -0.003282 10 1 0 -2.226453 -2.485272 0.896494 11 1 0 -2.242394 -2.481492 -0.894158 12 1 0 -0.711584 -2.732537 -0.012756 13 6 0 0.831238 2.073708 -0.006805 14 1 0 0.784014 2.686707 -0.909178 15 1 0 0.779147 2.699754 0.886166 16 1 0 1.744438 1.458171 -0.000510 17 17 0 2.871679 -0.684346 0.004728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2512807 1.0200797 0.7083828 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6415666805 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000066 0.000239 -0.002185 Ang= 0.25 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779522951 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064618 -0.000073841 0.000073103 2 6 -0.000219626 0.000255544 0.000045855 3 6 0.000168229 0.000072668 -0.000029442 4 1 -0.000025981 -0.000049014 -0.000144961 5 1 0.000064019 -0.000079048 -0.000015268 6 1 -0.000048190 -0.000048688 0.000002505 7 7 -0.000034924 -0.000181541 -0.000085760 8 7 0.000014809 -0.000044474 0.000091972 9 6 0.000072831 -0.000000455 0.000038897 10 1 -0.000008181 -0.000010474 -0.000021960 11 1 -0.000008148 -0.000012262 0.000020341 12 1 -0.000022088 0.000049179 0.000003388 13 6 -0.000190996 0.000047130 0.000036843 14 1 0.000016636 -0.000021048 -0.000010137 15 1 0.000028945 0.000027338 -0.000033417 16 1 0.000050621 0.000050387 -0.000014331 17 17 0.000077427 0.000018599 0.000042371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255544 RMS 0.000079788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205584 RMS 0.000059094 Search for a local minimum. Step number 14 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -8.33D-06 DEPred=-7.70D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 1.9221D+00 2.7452D-01 Trust test= 1.08D+00 RLast= 9.15D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00173 0.00562 0.01183 0.01286 Eigenvalues --- 0.01463 0.01688 0.01765 0.03610 0.04846 Eigenvalues --- 0.05227 0.07493 0.07731 0.07741 0.08218 Eigenvalues --- 0.14380 0.15895 0.15976 0.16004 0.16033 Eigenvalues --- 0.16093 0.16213 0.16808 0.17641 0.21210 Eigenvalues --- 0.23025 0.24761 0.27434 0.29448 0.35452 Eigenvalues --- 0.35712 0.37021 0.37220 0.37233 0.37234 Eigenvalues --- 0.37302 0.37550 0.37985 0.38016 0.38692 Eigenvalues --- 0.38905 0.43127 0.45612 0.47505 0.53839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.82102708D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18224 -0.19332 -0.20218 0.22045 -0.15993 RFO-DIIS coefs: 0.20890 -0.02099 -0.09716 -0.00051 0.06250 Iteration 1 RMS(Cart)= 0.00726728 RMS(Int)= 0.00007213 Iteration 2 RMS(Cart)= 0.00008248 RMS(Int)= 0.00005835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11297 -0.00004 -0.00042 0.00033 -0.00009 2.11288 R2 2.55128 0.00004 -0.00023 0.00046 0.00019 2.55146 R3 2.54738 -0.00014 -0.00055 0.00048 -0.00012 2.54726 R4 2.57647 0.00012 -0.00008 0.00044 0.00040 2.57688 R5 2.02992 0.00002 0.00001 0.00004 0.00005 2.02997 R6 2.65243 -0.00014 -0.00002 -0.00034 -0.00034 2.65209 R7 2.02965 0.00000 0.00002 -0.00002 0.00000 2.02964 R8 2.64526 -0.00006 -0.00020 0.00004 -0.00015 2.64511 R9 3.83206 0.00006 -0.00142 0.00189 0.00047 3.83254 R10 2.79478 -0.00002 -0.00005 0.00000 -0.00005 2.79473 R11 2.81626 -0.00005 -0.00038 0.00019 -0.00020 2.81606 R12 2.06382 0.00003 0.00003 0.00006 0.00009 2.06391 R13 2.06382 0.00002 -0.00004 0.00005 0.00000 2.06382 R14 2.06098 0.00005 0.00000 0.00014 0.00014 2.06112 R15 2.06342 0.00001 0.00018 -0.00019 -0.00002 2.06340 R16 2.06322 0.00004 -0.00017 0.00029 0.00012 2.06334 R17 2.08115 0.00004 -0.00036 0.00043 0.00007 2.08122 A1 2.28328 0.00012 0.00041 -0.00015 0.00059 2.28387 A2 2.12729 -0.00020 -0.00098 -0.00024 -0.00090 2.12639 A3 1.87261 0.00008 -0.00021 0.00039 0.00031 1.87292 A4 2.28429 -0.00011 -0.00038 -0.00032 -0.00071 2.28358 A5 1.86101 0.00002 0.00000 0.00011 0.00014 1.86115 A6 2.13788 0.00009 0.00038 0.00021 0.00058 2.13846 A7 2.28068 -0.00005 -0.00031 -0.00019 -0.00050 2.28018 A8 1.86648 -0.00003 -0.00032 0.00028 -0.00003 1.86645 A9 2.13602 0.00008 0.00063 -0.00009 0.00053 2.13655 A10 2.69253 -0.00021 -0.00019 -0.00092 -0.00111 2.69142 A11 1.91182 -0.00005 0.00005 -0.00024 -0.00026 1.91156 A12 2.16830 0.00000 0.00004 -0.00005 0.00002 2.16833 A13 2.20306 0.00005 -0.00009 0.00030 0.00024 2.20330 A14 1.91286 -0.00001 0.00044 -0.00053 -0.00016 1.91270 A15 2.14846 -0.00014 -0.00062 0.00011 -0.00047 2.14800 A16 2.22186 0.00015 0.00017 0.00042 0.00063 2.22249 A17 1.91475 -0.00001 0.00017 -0.00004 0.00013 1.91488 A18 1.91483 -0.00001 -0.00033 -0.00013 -0.00046 1.91437 A19 1.88436 0.00004 0.00028 0.00014 0.00042 1.88478 A20 1.92225 0.00000 -0.00006 -0.00004 -0.00010 1.92215 A21 1.91350 -0.00001 0.00004 0.00006 0.00010 1.91361 A22 1.91376 -0.00001 -0.00009 0.00001 -0.00008 1.91367 A23 1.90350 0.00000 0.00008 -0.00036 -0.00028 1.90322 A24 1.90295 0.00002 0.00029 0.00008 0.00037 1.90332 A25 1.85797 0.00008 -0.00032 0.00093 0.00061 1.85858 A26 1.93044 -0.00002 0.00014 -0.00037 -0.00024 1.93020 A27 1.93303 -0.00001 0.00028 -0.00019 0.00009 1.93312 A28 1.93411 -0.00006 -0.00047 -0.00004 -0.00051 1.93360 D1 -3.10980 -0.00003 -0.03292 -0.00006 -0.03299 3.14039 D2 0.02678 -0.00004 -0.02746 -0.00024 -0.02769 -0.00091 D3 3.13736 -0.00001 0.00435 0.00011 0.00440 -3.14142 D4 -0.00197 -0.00003 0.00457 -0.00077 0.00375 0.00178 D5 0.00022 -0.00001 -0.00058 0.00027 -0.00032 -0.00009 D6 -3.13910 -0.00002 -0.00036 -0.00062 -0.00097 -3.14007 D7 -3.13808 0.00002 -0.00370 0.00002 -0.00376 3.14135 D8 0.00421 0.00000 -0.00354 -0.00018 -0.00377 0.00044 D9 -0.00046 0.00001 0.00055 -0.00012 0.00044 -0.00001 D10 -3.14135 -0.00001 0.00072 -0.00032 0.00043 -3.14092 D11 0.00018 0.00000 0.00066 -0.00060 0.00004 0.00023 D12 3.14110 0.00001 0.00083 -0.00006 0.00077 -3.14132 D13 -3.14129 0.00000 -0.00022 -0.00031 -0.00052 3.14138 D14 -0.00037 0.00001 -0.00004 0.00023 0.00020 -0.00017 D15 0.00010 0.00000 0.00040 -0.00031 0.00007 0.00016 D16 3.13937 0.00001 0.00016 0.00059 0.00074 3.14010 D17 -3.14139 0.00000 -0.00037 -0.00006 -0.00044 3.14136 D18 -0.00212 0.00001 -0.00060 0.00085 0.00023 -0.00189 D19 0.00052 -0.00001 -0.00031 -0.00008 -0.00040 0.00012 D20 3.14138 0.00001 -0.00052 0.00013 -0.00039 3.14099 D21 3.14151 0.00000 -0.00015 0.00041 0.00025 -3.14143 D22 -0.00082 0.00002 -0.00036 0.00062 0.00026 -0.00056 D23 2.08133 0.00001 -0.01288 0.00070 -0.01218 2.06915 D24 -2.08798 0.00000 -0.01307 0.00055 -0.01252 -2.10049 D25 -0.00315 0.00001 -0.01320 0.00057 -0.01263 -0.01578 D26 -1.05761 0.00000 -0.01262 -0.00033 -0.01295 -1.07056 D27 1.05627 -0.00001 -0.01281 -0.00048 -0.01328 1.04299 D28 3.14109 0.00000 -0.01294 -0.00046 -0.01339 3.12770 D29 2.07220 0.00004 0.01311 0.00052 0.01363 2.08582 D30 -2.10142 0.00002 0.01351 -0.00011 0.01339 -2.08803 D31 -0.01412 0.00001 0.01292 0.00041 0.01332 -0.00080 D32 -1.06857 0.00001 0.01332 0.00028 0.01361 -1.05496 D33 1.04099 0.00000 0.01371 -0.00034 0.01337 1.05437 D34 3.12829 -0.00001 0.01313 0.00017 0.01331 -3.14158 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.026529 0.001800 NO RMS Displacement 0.007263 0.001200 NO Predicted change in Energy=-1.060576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333610 1.148199 0.107812 2 6 0 -0.990763 -0.981733 -0.193314 3 6 0 0.372717 -0.962351 -0.189000 4 1 0 -0.258261 2.252778 0.263853 5 1 0 -1.681364 -1.796404 -0.308715 6 1 0 1.084068 -1.759296 -0.300462 7 7 0 -1.412023 0.343909 -0.006727 8 7 0 0.761072 0.369203 -0.000867 9 6 0 -2.812255 0.815630 0.056425 10 1 0 -3.317458 0.597371 -0.886960 11 1 0 -3.329516 0.323001 0.882560 12 1 0 -2.797434 1.893341 0.223595 13 6 0 2.150121 0.903248 0.076739 14 1 0 2.665078 0.435823 0.918516 15 1 0 2.668442 0.685662 -0.859308 16 1 0 2.059066 1.990118 0.229600 17 17 0 0.745252 3.997608 0.512208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249252 0.000000 3 C 2.245310 1.363624 0.000000 4 H 1.118088 3.347778 3.307607 0.000000 5 H 3.265060 1.074215 2.220186 4.330003 0.000000 6 H 3.260372 2.218334 1.074042 4.268142 2.765694 7 N 1.350176 1.403424 2.219197 2.246811 2.178229 8 N 1.347952 2.220583 1.399732 2.158001 3.278738 9 C 2.501385 2.571132 3.655886 2.937908 2.869663 10 H 3.193169 2.896243 4.066604 3.663799 2.956573 11 H 3.202598 2.886104 4.062868 3.679598 2.937246 12 H 2.576639 3.421099 4.286615 2.564803 3.891424 13 C 2.495974 3.673041 2.590413 2.767047 4.702869 14 H 3.186981 4.075635 2.904548 3.503687 5.037906 15 H 3.187722 4.075969 2.904412 3.504702 5.038314 16 H 2.539402 4.279276 3.425795 2.332418 5.349612 17 Cl 3.073534 5.320276 5.023113 2.028090 6.335057 6 7 8 9 10 6 H 0.000000 7 N 3.277228 0.000000 8 N 2.173613 2.173250 0.000000 9 C 4.683904 1.478905 3.601562 0.000000 10 H 5.027055 2.114174 4.179907 1.092172 0.000000 11 H 5.021476 2.113775 4.185151 1.092127 1.790705 12 H 5.355600 2.091208 3.877672 1.090699 1.784179 13 C 2.892731 3.606757 1.490196 4.963192 5.560278 14 H 2.967162 4.181779 2.115406 5.557755 6.251126 15 H 2.966541 4.182568 2.115449 5.558192 5.986614 16 H 3.910204 3.848937 2.089322 5.013899 5.665109 17 Cl 5.823845 4.274651 3.664534 4.794640 5.479497 11 12 13 14 15 11 H 0.000000 12 H 1.784184 0.000000 13 C 5.568882 5.047787 0.000000 14 H 5.995763 5.696166 1.091905 0.000000 15 H 6.256286 5.701488 1.091871 1.795296 0.000000 16 H 5.678244 4.857468 1.101337 1.804907 1.805177 17 Cl 5.499420 4.130600 3.426128 4.066587 4.068009 16 17 16 H 0.000000 17 Cl 2.415780 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166678 -0.215623 0.000091 2 6 0 -2.363722 0.266176 -0.000593 3 6 0 -1.678035 1.444864 -0.000068 4 1 0 0.842557 -0.696837 0.000160 5 1 0 -3.419429 0.067629 -0.001303 6 1 0 -2.030669 2.459366 -0.000056 7 7 0 -1.403441 -0.757279 -0.000615 8 7 0 -0.315556 1.124082 0.000443 9 6 0 -1.675091 -2.211021 0.000676 10 1 0 -2.226782 -2.481931 0.903496 11 1 0 -2.252468 -2.478176 -0.887020 12 1 0 -0.717350 -2.732690 -0.014124 13 6 0 0.835765 2.070202 0.000404 14 1 0 0.788090 2.689422 -0.897676 15 1 0 0.787327 2.690559 0.897619 16 1 0 1.747750 1.452767 0.000892 17 17 0 2.870619 -0.686195 -0.000226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534046 1.0199727 0.7085319 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6799448754 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000048 0.000699 Ang= -0.08 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -761.779524191 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018190 0.000055121 0.000002312 2 6 -0.000016631 0.000097982 0.000020359 3 6 -0.000013537 0.000009266 -0.000017186 4 1 -0.000100610 -0.000080521 -0.000006447 5 1 0.000032333 -0.000032607 -0.000013111 6 1 -0.000016307 -0.000019741 0.000002744 7 7 0.000107229 -0.000049938 -0.000009597 8 7 -0.000090366 -0.000008809 0.000017729 9 6 0.000021839 -0.000018985 -0.000003561 10 1 -0.000017718 -0.000003205 -0.000004951 11 1 -0.000005489 0.000011793 0.000017124 12 1 0.000014827 -0.000010638 -0.000012470 13 6 0.000025483 -0.000082240 0.000021563 14 1 0.000006975 -0.000019080 -0.000000155 15 1 0.000005928 -0.000003416 -0.000023014 16 1 -0.000009166 0.000025563 -0.000010334 17 17 0.000037021 0.000129454 0.000018994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129454 RMS 0.000041258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179712 RMS 0.000043390 Search for a local minimum. Step number 15 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.24D-06 DEPred=-1.06D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.9221D+00 1.8971D-01 Trust test= 1.17D+00 RLast= 6.32D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00165 0.00554 0.01183 0.01251 Eigenvalues --- 0.01431 0.01691 0.01766 0.03570 0.04828 Eigenvalues --- 0.05417 0.07505 0.07725 0.07742 0.08183 Eigenvalues --- 0.13888 0.15768 0.15976 0.16002 0.16038 Eigenvalues --- 0.16112 0.16304 0.16419 0.17705 0.21245 Eigenvalues --- 0.23026 0.24829 0.28054 0.30844 0.35469 Eigenvalues --- 0.35711 0.36985 0.37225 0.37235 0.37261 Eigenvalues --- 0.37305 0.37485 0.38001 0.38020 0.38691 Eigenvalues --- 0.39238 0.42892 0.44825 0.49339 0.58279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.26764851D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98134 0.41864 -0.95027 0.53321 0.01619 RFO-DIIS coefs: 0.01656 -0.04069 0.01622 -0.00495 0.01375 Iteration 1 RMS(Cart)= 0.00220334 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11288 0.00005 0.00048 -0.00045 0.00003 2.11291 R2 2.55146 -0.00002 0.00000 -0.00002 -0.00003 2.55144 R3 2.54726 0.00005 -0.00005 0.00003 -0.00003 2.54723 R4 2.57688 -0.00009 -0.00002 -0.00008 -0.00009 2.57678 R5 2.02997 0.00001 0.00001 0.00000 0.00002 2.02999 R6 2.65209 -0.00008 -0.00012 -0.00012 -0.00024 2.65185 R7 2.02964 0.00000 0.00001 -0.00001 0.00001 2.02965 R8 2.64511 -0.00001 0.00000 -0.00004 -0.00004 2.64507 R9 3.83254 0.00013 0.00050 0.00099 0.00149 3.83402 R10 2.79473 -0.00002 -0.00006 0.00000 -0.00006 2.79467 R11 2.81606 0.00000 -0.00008 0.00005 -0.00003 2.81603 R12 2.06391 0.00001 0.00006 -0.00004 0.00003 2.06393 R13 2.06382 0.00001 0.00009 -0.00004 0.00005 2.06387 R14 2.06112 -0.00001 0.00005 -0.00006 -0.00001 2.06111 R15 2.06340 0.00001 0.00000 0.00002 0.00001 2.06341 R16 2.06334 0.00002 0.00017 -0.00009 0.00008 2.06342 R17 2.08122 0.00002 0.00015 -0.00003 0.00012 2.08134 A1 2.28387 -0.00009 -0.00015 0.00007 -0.00003 2.28384 A2 2.12639 0.00018 0.00021 -0.00007 0.00019 2.12658 A3 1.87292 -0.00009 -0.00018 0.00000 -0.00016 1.87276 A4 2.28358 -0.00005 -0.00042 -0.00005 -0.00047 2.28311 A5 1.86115 0.00000 0.00000 0.00002 0.00003 1.86118 A6 2.13846 0.00005 0.00042 0.00002 0.00044 2.13890 A7 2.28018 -0.00003 -0.00018 0.00000 -0.00018 2.28000 A8 1.86645 0.00000 -0.00011 0.00003 -0.00007 1.86638 A9 2.13655 0.00002 0.00029 -0.00003 0.00026 2.13681 A10 2.69142 0.00013 0.00156 -0.00104 0.00053 2.69195 A11 1.91156 0.00007 0.00013 0.00000 0.00012 1.91168 A12 2.16833 -0.00004 -0.00007 -0.00005 -0.00011 2.16822 A13 2.20330 -0.00003 -0.00006 0.00005 -0.00001 2.20329 A14 1.91270 0.00002 0.00016 -0.00006 0.00009 1.91279 A15 2.14800 0.00011 0.00012 -0.00006 0.00007 2.14807 A16 2.22249 -0.00013 -0.00029 0.00012 -0.00016 2.22233 A17 1.91488 0.00002 -0.00002 0.00006 0.00004 1.91492 A18 1.91437 0.00001 0.00020 -0.00002 0.00018 1.91455 A19 1.88478 -0.00003 -0.00009 -0.00008 -0.00017 1.88461 A20 1.92215 0.00000 0.00004 -0.00001 0.00004 1.92219 A21 1.91361 0.00000 -0.00008 0.00003 -0.00006 1.91355 A22 1.91367 0.00000 -0.00006 0.00002 -0.00004 1.91363 A23 1.90322 0.00000 0.00024 -0.00012 0.00011 1.90334 A24 1.90332 -0.00001 -0.00013 0.00005 -0.00008 1.90323 A25 1.85858 -0.00001 -0.00012 0.00009 -0.00003 1.85855 A26 1.93020 0.00000 -0.00010 0.00006 -0.00004 1.93016 A27 1.93312 0.00002 0.00014 -0.00001 0.00013 1.93325 A28 1.93360 0.00000 -0.00002 -0.00007 -0.00009 1.93351 D1 3.14039 0.00000 0.00519 -0.00001 0.00518 -3.13762 D2 -0.00091 0.00000 0.00371 0.00006 0.00377 0.00285 D3 -3.14142 0.00000 -0.00112 -0.00003 -0.00116 3.14060 D4 0.00178 0.00000 -0.00181 0.00011 -0.00171 0.00007 D5 -0.00009 0.00000 0.00019 -0.00009 0.00010 0.00001 D6 -3.14007 0.00000 -0.00051 0.00005 -0.00045 -3.14052 D7 3.14135 0.00000 0.00109 0.00002 0.00110 -3.14074 D8 0.00044 0.00000 0.00044 -0.00002 0.00040 0.00084 D9 -0.00001 0.00000 -0.00009 0.00007 -0.00002 -0.00004 D10 -3.14092 0.00000 -0.00075 0.00003 -0.00071 3.14155 D11 0.00023 -0.00001 -0.00022 -0.00014 -0.00037 -0.00014 D12 -3.14132 0.00000 -0.00032 0.00000 -0.00031 3.14156 D13 3.14138 0.00000 0.00024 -0.00018 0.00006 3.14144 D14 -0.00017 0.00000 0.00015 -0.00003 0.00012 -0.00005 D15 0.00016 0.00000 -0.00021 0.00008 -0.00014 0.00003 D16 3.14010 0.00000 0.00050 -0.00007 0.00043 3.14053 D17 3.14136 0.00000 0.00020 0.00005 0.00025 -3.14158 D18 -0.00189 0.00000 0.00091 -0.00010 0.00081 -0.00107 D19 0.00012 0.00000 -0.00004 -0.00002 -0.00006 0.00005 D20 3.14099 0.00000 0.00065 0.00002 0.00067 -3.14153 D21 -3.14143 0.00000 -0.00012 0.00011 -0.00001 -3.14144 D22 -0.00056 0.00000 0.00056 0.00015 0.00072 0.00016 D23 2.06915 0.00001 0.00615 0.00004 0.00619 2.07534 D24 -2.10049 0.00002 0.00632 0.00006 0.00638 -2.09411 D25 -0.01578 0.00001 0.00632 0.00002 0.00634 -0.00944 D26 -1.07056 0.00000 0.00534 0.00021 0.00555 -1.06501 D27 1.04299 0.00002 0.00551 0.00022 0.00573 1.04872 D28 3.12770 0.00001 0.00550 0.00019 0.00569 3.13339 D29 2.08582 0.00001 -0.00181 0.00011 -0.00170 2.08412 D30 -2.08803 0.00001 -0.00188 0.00014 -0.00174 -2.08977 D31 -0.00080 0.00000 -0.00204 0.00014 -0.00190 -0.00270 D32 -1.05496 0.00001 -0.00259 0.00006 -0.00252 -1.05749 D33 1.05437 0.00000 -0.00265 0.00009 -0.00256 1.05181 D34 -3.14158 -0.00001 -0.00281 0.00009 -0.00272 3.13888 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007984 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-2.956271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333586 1.148055 0.109052 2 6 0 -0.990746 -0.981452 -0.194877 3 6 0 0.372685 -0.962216 -0.190181 4 1 0 -0.258356 2.252605 0.265477 5 1 0 -1.681021 -1.796197 -0.311792 6 1 0 1.083836 -1.759231 -0.302444 7 7 0 -1.411921 0.343885 -0.006891 8 7 0 0.761020 0.369067 -0.000252 9 6 0 -2.812111 0.815542 0.056934 10 1 0 -3.319101 0.593197 -0.884551 11 1 0 -3.327806 0.326524 0.886220 12 1 0 -2.797039 1.893966 0.219370 13 6 0 2.150134 0.902859 0.077596 14 1 0 2.664654 0.436132 0.920037 15 1 0 2.668848 0.684236 -0.858041 16 1 0 2.059213 1.989974 0.229235 17 17 0 0.744428 3.999160 0.511060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249230 0.000000 3 C 2.245352 1.363575 0.000000 4 H 1.118104 3.347752 3.307705 0.000000 5 H 3.265166 1.074224 2.219914 4.330128 0.000000 6 H 3.260480 2.218198 1.074044 4.268353 2.765120 7 N 1.350163 1.403298 2.219079 2.246799 2.178378 8 N 1.347937 2.220465 1.399711 2.158114 3.278565 9 C 2.501273 2.570986 3.655737 2.937737 2.869931 10 H 3.195061 2.894203 4.065802 3.666654 2.953061 11 H 3.200665 2.888152 4.063635 3.676497 2.941612 12 H 2.576268 3.420866 4.286335 2.564305 3.891650 13 C 2.495992 3.672874 2.590278 2.767298 4.702582 14 H 3.186530 4.076093 2.905355 3.503143 5.038411 15 H 3.188261 4.075161 2.903310 3.505795 5.037092 16 H 2.539440 4.279193 3.425743 2.332685 5.349500 17 Cl 3.074496 5.321248 5.024459 2.028878 6.336092 6 7 8 9 10 6 H 0.000000 7 N 3.277080 0.000000 8 N 2.173748 2.173097 0.000000 9 C 4.683696 1.478873 3.601371 0.000000 10 H 5.025796 2.114185 4.180862 1.092186 0.000000 11 H 5.022538 2.113898 4.184035 1.092153 1.790760 12 H 5.355309 2.091052 3.877285 1.090693 1.784149 13 C 2.892775 3.606636 1.490179 4.963056 5.561848 14 H 2.968681 4.181647 2.115479 5.557324 6.251923 15 H 2.965043 4.182460 2.115406 5.558357 5.988700 16 H 3.910317 3.848914 2.089332 5.013858 5.667254 17 Cl 5.825466 4.275413 3.665965 4.794854 5.482753 11 12 13 14 15 11 H 0.000000 12 H 1.784174 0.000000 13 C 5.567214 5.047467 0.000000 14 H 5.993558 5.696166 1.091912 0.000000 15 H 6.255419 5.700894 1.091914 1.795309 0.000000 16 H 5.676149 4.857212 1.101399 1.805045 1.805208 17 Cl 5.496553 4.130245 3.427971 4.068132 4.070203 16 17 16 H 0.000000 17 Cl 2.417626 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166656 -0.215439 -0.001434 2 6 0 -2.364018 0.264803 0.000897 3 6 0 -1.679256 1.443971 0.001039 4 1 0 0.842877 -0.696064 -0.001845 5 1 0 -3.419674 0.065942 0.001738 6 1 0 -2.032853 2.458141 0.001913 7 7 0 -1.403072 -0.757854 -0.000676 8 7 0 -0.316577 1.124134 -0.000378 9 6 0 -1.673660 -2.211762 -0.000120 10 1 0 -2.229269 -2.482811 0.900269 11 1 0 -2.246643 -2.479870 -0.890404 12 1 0 -0.715398 -2.732572 -0.010227 13 6 0 0.833928 2.071220 -0.000722 14 1 0 0.786228 2.689690 -0.899326 15 1 0 0.784467 2.692313 0.895980 16 1 0 1.746470 1.454501 0.000913 17 17 0 2.871724 -0.685293 0.000612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2529702 1.0196298 0.7083238 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6513707237 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000032 -0.000281 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779524749 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049857 0.000049935 -0.000006803 2 6 -0.000006321 0.000008982 -0.000007729 3 6 0.000002537 0.000012794 0.000005125 4 1 -0.000084690 -0.000069921 -0.000006114 5 1 -0.000000881 0.000000821 0.000001279 6 1 0.000001204 0.000000377 0.000000455 7 7 0.000005395 -0.000008786 0.000000769 8 7 -0.000001536 -0.000006042 -0.000000063 9 6 -0.000007147 0.000005986 0.000003900 10 1 0.000001474 -0.000006819 0.000005586 11 1 -0.000000101 0.000007452 0.000003372 12 1 -0.000000299 -0.000002356 -0.000007273 13 6 0.000022604 -0.000009455 -0.000004335 14 1 -0.000000128 -0.000005705 0.000000742 15 1 -0.000007029 0.000003555 0.000001368 16 1 -0.000002325 -0.000009592 0.000004697 17 17 0.000027385 0.000028773 0.000005024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084690 RMS 0.000019999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044537 RMS 0.000012285 Search for a local minimum. Step number 16 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -5.58D-07 DEPred=-2.96D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.73D-02 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00139 0.00564 0.01173 0.01244 Eigenvalues --- 0.01429 0.01695 0.01750 0.03204 0.03682 Eigenvalues --- 0.05296 0.07504 0.07535 0.07745 0.07765 Eigenvalues --- 0.12357 0.15917 0.15943 0.16002 0.16046 Eigenvalues --- 0.16121 0.16302 0.17030 0.17838 0.21757 Eigenvalues --- 0.23028 0.24771 0.28084 0.31022 0.35471 Eigenvalues --- 0.35719 0.36864 0.37221 0.37233 0.37252 Eigenvalues --- 0.37302 0.37399 0.38006 0.38029 0.38668 Eigenvalues --- 0.39313 0.42429 0.44585 0.50441 0.58633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.42464278D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81714 -0.60931 -0.25226 0.10757 0.01577 RFO-DIIS coefs: -0.07890 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163462 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11291 -0.00004 0.00019 -0.00034 -0.00015 2.11276 R2 2.55144 0.00000 0.00001 0.00000 0.00001 2.55145 R3 2.54723 0.00002 0.00004 -0.00001 0.00004 2.54727 R4 2.57678 0.00000 -0.00001 0.00004 0.00002 2.57681 R5 2.02999 0.00000 0.00002 -0.00001 0.00001 2.03000 R6 2.65185 -0.00001 -0.00017 0.00004 -0.00014 2.65171 R7 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R8 2.64507 -0.00001 -0.00001 -0.00003 -0.00005 2.64503 R9 3.83402 0.00004 0.00034 0.00073 0.00107 3.83510 R10 2.79467 0.00001 -0.00003 0.00005 0.00001 2.79468 R11 2.81603 0.00001 -0.00003 0.00003 0.00000 2.81603 R12 2.06393 0.00000 0.00002 -0.00003 -0.00001 2.06392 R13 2.06387 0.00000 0.00004 -0.00001 0.00002 2.06389 R14 2.06111 0.00000 0.00001 -0.00001 0.00000 2.06111 R15 2.06341 0.00000 -0.00001 0.00002 0.00000 2.06342 R16 2.06342 -0.00001 0.00009 -0.00006 0.00002 2.06344 R17 2.08134 -0.00001 0.00010 -0.00007 0.00003 2.08138 A1 2.28384 -0.00004 0.00033 -0.00041 -0.00008 2.28376 A2 2.12658 0.00004 -0.00025 0.00035 0.00010 2.12668 A3 1.87276 0.00000 -0.00008 0.00006 -0.00002 1.87274 A4 2.28311 0.00000 -0.00032 0.00014 -0.00017 2.28293 A5 1.86118 0.00000 0.00005 -0.00003 0.00002 1.86119 A6 2.13890 0.00000 0.00027 -0.00011 0.00016 2.13906 A7 2.28000 0.00000 -0.00010 0.00003 -0.00007 2.27993 A8 1.86638 0.00001 -0.00005 0.00005 0.00000 1.86638 A9 2.13681 -0.00001 0.00015 -0.00008 0.00007 2.13688 A10 2.69195 -0.00003 0.00053 -0.00049 0.00004 2.69198 A11 1.91168 0.00001 0.00005 -0.00003 0.00002 1.91170 A12 2.16822 0.00000 -0.00013 0.00007 -0.00007 2.16815 A13 2.20329 0.00000 0.00009 -0.00004 0.00005 2.20334 A14 1.91279 -0.00001 0.00003 -0.00005 -0.00002 1.91277 A15 2.14807 0.00003 -0.00017 0.00021 0.00004 2.14811 A16 2.22233 -0.00003 0.00014 -0.00017 -0.00002 2.22231 A17 1.91492 0.00000 0.00001 -0.00008 -0.00007 1.91484 A18 1.91455 0.00000 0.00008 0.00000 0.00009 1.91464 A19 1.88461 0.00000 -0.00010 0.00010 0.00000 1.88461 A20 1.92219 0.00000 0.00002 -0.00002 0.00000 1.92218 A21 1.91355 0.00000 0.00001 0.00000 0.00001 1.91356 A22 1.91363 0.00000 -0.00002 0.00000 -0.00002 1.91361 A23 1.90334 0.00000 0.00001 -0.00003 -0.00002 1.90331 A24 1.90323 0.00000 0.00005 -0.00006 0.00000 1.90323 A25 1.85855 0.00000 -0.00002 -0.00001 -0.00003 1.85852 A26 1.93016 0.00000 -0.00006 0.00007 0.00002 1.93017 A27 1.93325 0.00000 0.00019 -0.00012 0.00007 1.93332 A28 1.93351 0.00000 -0.00017 0.00014 -0.00003 1.93348 D1 -3.13762 0.00000 -0.00127 0.00012 -0.00115 -3.13877 D2 0.00285 0.00000 -0.00092 0.00027 -0.00065 0.00220 D3 3.14060 0.00000 0.00041 0.00001 0.00042 3.14102 D4 0.00007 0.00000 -0.00028 0.00016 -0.00012 -0.00004 D5 0.00001 0.00000 0.00010 -0.00012 -0.00002 -0.00002 D6 -3.14052 0.00000 -0.00059 0.00003 -0.00056 -3.14108 D7 -3.14074 0.00000 -0.00035 0.00004 -0.00031 -3.14105 D8 0.00084 0.00000 -0.00061 0.00027 -0.00034 0.00050 D9 -0.00004 0.00000 -0.00007 0.00015 0.00009 0.00005 D10 3.14155 0.00000 -0.00033 0.00039 0.00005 -3.14159 D11 -0.00014 0.00000 -0.00031 0.00015 -0.00016 -0.00030 D12 3.14156 0.00000 -0.00023 0.00022 -0.00001 3.14155 D13 3.14144 0.00000 -0.00002 -0.00002 -0.00005 3.14139 D14 -0.00005 0.00000 0.00005 0.00005 0.00010 0.00005 D15 0.00003 0.00000 -0.00009 0.00005 -0.00005 -0.00002 D16 3.14053 0.00000 0.00061 -0.00011 0.00050 3.14103 D17 -3.14158 0.00000 0.00016 -0.00011 0.00005 -3.14153 D18 -0.00107 0.00000 0.00087 -0.00027 0.00060 -0.00048 D19 0.00005 0.00000 0.00001 -0.00012 -0.00012 -0.00006 D20 -3.14153 0.00000 0.00029 -0.00037 -0.00008 3.14158 D21 -3.14144 0.00000 0.00008 -0.00006 0.00001 -3.14143 D22 0.00016 0.00000 0.00036 -0.00031 0.00005 0.00021 D23 2.07534 0.00001 0.00434 0.00001 0.00434 2.07968 D24 -2.09411 0.00001 0.00441 -0.00006 0.00435 -2.08977 D25 -0.00944 0.00001 0.00438 0.00000 0.00437 -0.00507 D26 -1.06501 0.00001 0.00353 0.00019 0.00372 -1.06129 D27 1.04872 0.00001 0.00361 0.00012 0.00373 1.05245 D28 3.13339 0.00001 0.00357 0.00018 0.00375 3.13714 D29 2.08412 0.00000 0.00112 0.00003 0.00115 2.08527 D30 -2.08977 0.00000 0.00109 0.00006 0.00115 -2.08862 D31 -0.00270 0.00000 0.00090 0.00019 0.00109 -0.00161 D32 -1.05749 0.00000 0.00081 0.00030 0.00111 -1.05638 D33 1.05181 0.00001 0.00078 0.00034 0.00111 1.05292 D34 3.13888 0.00001 0.00059 0.00047 0.00105 3.13993 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007732 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-1.166107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333594 1.148078 0.108729 2 6 0 -0.990756 -0.981373 -0.195299 3 6 0 0.372688 -0.962177 -0.190452 4 1 0 -0.258488 2.252504 0.265505 5 1 0 -1.680900 -1.796210 -0.312385 6 1 0 1.083778 -1.759266 -0.302593 7 7 0 -1.411913 0.343904 -0.007389 8 7 0 0.761033 0.369057 -0.000374 9 6 0 -2.812090 0.815565 0.056871 10 1 0 -3.320433 0.589634 -0.883025 11 1 0 -3.326497 0.329567 0.888744 12 1 0 -2.796955 1.894587 0.215279 13 6 0 2.150166 0.902762 0.077762 14 1 0 2.664845 0.435099 0.919589 15 1 0 2.668680 0.685162 -0.858237 16 1 0 2.059242 1.989734 0.230556 17 17 0 0.744327 3.999478 0.512673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249190 0.000000 3 C 2.245333 1.363588 0.000000 4 H 1.118023 3.347613 3.307635 0.000000 5 H 3.265180 1.074229 2.219843 4.330045 0.000000 6 H 3.260488 2.218179 1.074046 4.268338 2.764942 7 N 1.350167 1.403226 2.219045 2.246689 2.178409 8 N 1.347956 2.220455 1.399687 2.158121 3.278531 9 C 2.501239 2.570959 3.655728 2.937551 2.870070 10 H 3.196348 2.892823 4.065331 3.668755 2.950584 11 H 3.199352 2.889533 4.064140 3.674070 2.944423 12 H 2.576195 3.420830 4.286299 2.564068 3.891785 13 C 2.496037 3.672862 2.590244 2.767429 4.702524 14 H 3.186921 4.075878 2.904919 3.503807 5.038055 15 H 3.187940 4.075327 2.903659 3.505377 5.037261 16 H 2.539467 4.279172 3.425710 2.332840 5.349469 17 Cl 3.074990 5.321711 5.024989 2.029445 6.336595 6 7 8 9 10 6 H 0.000000 7 N 3.277033 0.000000 8 N 2.173767 2.173103 0.000000 9 C 4.683669 1.478881 3.601368 0.000000 10 H 5.025067 2.114136 4.181637 1.092182 0.000000 11 H 5.023249 2.113975 4.183299 1.092163 1.790764 12 H 5.355271 2.091062 3.877245 1.090693 1.784153 13 C 2.892793 3.606657 1.490180 4.963066 5.563148 14 H 2.967952 4.181813 2.115465 5.557504 6.252747 15 H 2.965786 4.182300 2.115412 5.558171 5.989926 16 H 3.910343 3.848934 2.089323 5.013853 5.669325 17 Cl 5.826064 4.275868 3.666531 4.795118 5.486098 11 12 13 14 15 11 H 0.000000 12 H 1.784169 0.000000 13 C 5.565975 5.047438 0.000000 14 H 5.992350 5.697142 1.091914 0.000000 15 H 6.254641 5.699852 1.091926 1.795331 0.000000 16 H 5.674113 4.857154 1.101417 1.805107 1.805212 17 Cl 5.493749 4.130337 3.428582 4.069246 4.070285 16 17 16 H 0.000000 17 Cl 2.418194 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166728 -0.215396 -0.000911 2 6 0 -2.364145 0.264407 0.000654 3 6 0 -1.679617 1.443726 0.000761 4 1 0 0.842772 -0.695901 -0.001258 5 1 0 -3.419801 0.065516 0.001281 6 1 0 -2.033486 2.457802 0.001258 7 7 0 -1.403058 -0.758018 -0.000380 8 7 0 -0.316896 1.124169 -0.000268 9 6 0 -1.673308 -2.211997 -0.000189 10 1 0 -2.232763 -2.482597 0.897946 11 1 0 -2.242352 -2.480829 -0.892791 12 1 0 -0.714891 -2.732591 -0.005808 13 6 0 0.833399 2.071512 -0.000588 14 1 0 0.785110 2.690506 -0.898803 15 1 0 0.784227 2.692052 0.896527 16 1 0 1.746075 1.454956 0.000294 17 17 0 2.872187 -0.685028 0.000443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2528236 1.0194512 0.7082231 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6369895629 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000024 -0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779524945 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069971 0.000022780 0.000007205 2 6 0.000020514 -0.000037676 -0.000020517 3 6 -0.000007988 0.000000241 0.000018798 4 1 -0.000071257 -0.000032175 -0.000007212 5 1 -0.000010924 0.000012678 0.000004291 6 1 0.000004793 0.000006089 -0.000003243 7 7 -0.000014760 0.000034157 0.000006287 8 7 -0.000009441 0.000008718 -0.000006569 9 6 -0.000013602 0.000002992 0.000000667 10 1 0.000003538 -0.000003877 0.000005906 11 1 0.000002345 0.000004815 -0.000000878 12 1 0.000000970 -0.000003224 -0.000004365 13 6 0.000013690 0.000011080 -0.000007022 14 1 -0.000002188 -0.000002161 -0.000001121 15 1 -0.000007170 0.000007022 0.000009479 16 1 0.000002020 -0.000014634 -0.000001711 17 17 0.000019489 -0.000016825 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071257 RMS 0.000018825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094112 RMS 0.000013463 Search for a local minimum. Step number 17 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.96D-07 DEPred=-1.17D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.05D-02 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00104 0.00562 0.01177 0.01257 Eigenvalues --- 0.01432 0.01697 0.01757 0.02409 0.03610 Eigenvalues --- 0.05260 0.07449 0.07516 0.07739 0.07760 Eigenvalues --- 0.12026 0.15892 0.15944 0.16001 0.16053 Eigenvalues --- 0.16132 0.16257 0.17099 0.18217 0.22231 Eigenvalues --- 0.23034 0.24850 0.28165 0.31260 0.35508 Eigenvalues --- 0.35726 0.36956 0.37225 0.37236 0.37249 Eigenvalues --- 0.37303 0.37471 0.38002 0.38020 0.38740 Eigenvalues --- 0.39240 0.43014 0.44924 0.51291 0.66040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.53500109D-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=F Rises=F RFO-DIIS coefs: 1.61801 -0.41207 -0.15356 -0.05544 0.00306 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121979 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11276 -0.00005 -0.00010 -0.00013 -0.00022 2.11253 R2 2.55145 0.00000 0.00001 -0.00001 0.00001 2.55145 R3 2.54727 -0.00001 0.00001 -0.00004 -0.00003 2.54724 R4 2.57681 0.00000 0.00002 -0.00001 0.00001 2.57682 R5 2.03000 0.00000 0.00001 -0.00001 0.00000 2.03000 R6 2.65171 0.00002 -0.00015 0.00008 -0.00008 2.65164 R7 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R8 2.64503 0.00000 -0.00004 0.00001 -0.00004 2.64499 R9 3.83510 -0.00001 0.00103 -0.00004 0.00099 3.83609 R10 2.79468 0.00001 -0.00001 0.00001 0.00001 2.79469 R11 2.81603 0.00001 -0.00002 0.00003 0.00001 2.81604 R12 2.06392 -0.00001 0.00001 -0.00001 -0.00001 2.06392 R13 2.06389 0.00000 0.00002 -0.00001 0.00001 2.06390 R14 2.06111 0.00000 0.00001 -0.00001 0.00000 2.06111 R15 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R16 2.06344 -0.00001 0.00004 -0.00004 0.00000 2.06344 R17 2.08138 -0.00001 0.00005 -0.00004 0.00001 2.08139 A1 2.28376 -0.00001 -0.00003 -0.00011 -0.00014 2.28362 A2 2.12668 0.00000 0.00006 0.00008 0.00014 2.12682 A3 1.87274 0.00001 -0.00003 0.00003 0.00000 1.87274 A4 2.28293 0.00002 -0.00024 0.00015 -0.00010 2.28284 A5 1.86119 0.00000 0.00002 -0.00002 0.00000 1.86119 A6 2.13906 -0.00001 0.00022 -0.00012 0.00010 2.13916 A7 2.27993 0.00001 -0.00011 0.00005 -0.00005 2.27988 A8 1.86638 0.00000 -0.00002 0.00002 0.00000 1.86638 A9 2.13688 -0.00001 0.00012 -0.00007 0.00005 2.13693 A10 2.69198 -0.00009 0.00003 -0.00048 -0.00045 2.69153 A11 1.91170 -0.00001 0.00002 -0.00002 0.00000 1.91170 A12 2.16815 0.00001 -0.00006 0.00004 -0.00002 2.16813 A13 2.20334 0.00000 0.00004 -0.00002 0.00002 2.20335 A14 1.91277 0.00000 0.00000 0.00000 -0.00001 1.91276 A15 2.14811 0.00000 0.00002 0.00003 0.00005 2.14815 A16 2.22231 0.00000 -0.00002 -0.00003 -0.00004 2.22227 A17 1.91484 0.00000 -0.00003 -0.00002 -0.00005 1.91480 A18 1.91464 0.00000 0.00006 0.00000 0.00006 1.91470 A19 1.88461 0.00000 -0.00001 -0.00001 -0.00002 1.88459 A20 1.92218 0.00000 0.00000 0.00000 0.00000 1.92219 A21 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A22 1.91361 0.00000 -0.00003 0.00002 -0.00001 1.91360 A23 1.90331 0.00000 -0.00001 -0.00002 -0.00003 1.90329 A24 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 A25 1.85852 0.00000 0.00001 0.00001 0.00002 1.85854 A26 1.93017 0.00000 -0.00001 0.00002 0.00001 1.93018 A27 1.93332 0.00000 0.00008 0.00001 0.00009 1.93341 A28 1.93348 0.00000 -0.00007 -0.00002 -0.00009 1.93339 D1 -3.13877 0.00000 -0.00133 -0.00001 -0.00135 -3.14012 D2 0.00220 0.00000 -0.00104 -0.00006 -0.00110 0.00110 D3 3.14102 0.00000 0.00025 -0.00002 0.00022 3.14124 D4 -0.00004 0.00000 -0.00022 0.00007 -0.00015 -0.00019 D5 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 D6 -3.14108 0.00000 -0.00048 0.00011 -0.00037 -3.14146 D7 -3.14105 0.00000 -0.00016 -0.00007 -0.00023 -3.14128 D8 0.00050 0.00000 -0.00032 -0.00002 -0.00034 0.00016 D9 0.00005 0.00000 0.00008 -0.00011 -0.00003 0.00002 D10 -3.14159 0.00000 -0.00009 -0.00005 -0.00014 3.14146 D11 -0.00030 0.00000 -0.00017 0.00022 0.00005 -0.00025 D12 3.14155 0.00000 -0.00003 -0.00002 -0.00004 3.14150 D13 3.14139 0.00000 -0.00005 0.00009 0.00004 3.14143 D14 0.00005 0.00000 0.00009 -0.00014 -0.00005 0.00000 D15 -0.00002 0.00000 -0.00005 0.00008 0.00003 0.00001 D16 3.14103 0.00000 0.00043 -0.00001 0.00042 3.14145 D17 -3.14153 0.00000 0.00006 -0.00003 0.00003 -3.14150 D18 -0.00048 0.00000 0.00054 -0.00013 0.00041 -0.00007 D19 -0.00006 0.00000 -0.00011 0.00016 0.00005 -0.00001 D20 3.14158 0.00000 0.00007 0.00010 0.00017 -3.14144 D21 -3.14143 0.00000 0.00002 -0.00005 -0.00003 -3.14146 D22 0.00021 0.00000 0.00020 -0.00011 0.00009 0.00030 D23 2.07968 0.00000 0.00321 -0.00003 0.00317 2.08286 D24 -2.08977 0.00000 0.00323 -0.00004 0.00319 -2.08658 D25 -0.00507 0.00000 0.00323 -0.00003 0.00320 -0.00187 D26 -1.06129 0.00000 0.00266 0.00008 0.00274 -1.05855 D27 1.05245 0.00000 0.00268 0.00006 0.00275 1.05520 D28 3.13714 0.00000 0.00268 0.00008 0.00276 3.13990 D29 2.08527 0.00000 0.00106 -0.00004 0.00102 2.08629 D30 -2.08862 0.00000 0.00105 -0.00003 0.00102 -2.08760 D31 -0.00161 0.00000 0.00097 -0.00005 0.00092 -0.00069 D32 -1.05638 0.00000 0.00087 0.00002 0.00089 -1.05548 D33 1.05292 0.00000 0.00085 0.00004 0.00089 1.05381 D34 3.13993 0.00000 0.00077 0.00002 0.00079 3.14072 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005857 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-7.459712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333643 1.148112 0.108542 2 6 0 -0.990757 -0.981312 -0.195564 3 6 0 0.372692 -0.962115 -0.190455 4 1 0 -0.258737 2.252407 0.265489 5 1 0 -1.680798 -1.796219 -0.312786 6 1 0 1.083762 -1.759236 -0.302497 7 7 0 -1.411939 0.343926 -0.007741 8 7 0 0.760997 0.369109 -0.000374 9 6 0 -2.812126 0.815538 0.056745 10 1 0 -3.321400 0.586954 -0.882000 11 1 0 -3.325613 0.331761 0.890487 12 1 0 -2.796975 1.894991 0.212179 13 6 0 2.150142 0.902791 0.077794 14 1 0 2.665058 0.434428 0.919090 15 1 0 2.668388 0.685972 -0.858536 16 1 0 2.059256 1.989656 0.231407 17 17 0 0.744826 3.999345 0.514176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249161 0.000000 3 C 2.245298 1.363593 0.000000 4 H 1.117905 3.347441 3.307527 0.000000 5 H 3.265184 1.074230 2.219801 4.329899 0.000000 6 H 3.260469 2.218159 1.074047 4.268277 2.764826 7 N 1.350170 1.403185 2.219016 2.246515 2.178430 8 N 1.347940 2.220445 1.399667 2.158089 3.278507 9 C 2.501233 2.570937 3.655711 2.937339 2.870145 10 H 3.197306 2.891807 4.064992 3.670200 2.948744 11 H 3.198398 2.890540 4.064481 3.672224 2.946452 12 H 2.576155 3.420789 4.286251 2.563833 3.891846 13 C 2.496060 3.672849 2.590205 2.767561 4.702479 14 H 3.187246 4.075752 2.904542 3.504400 5.037834 15 H 3.187633 4.075378 2.903918 3.505027 5.037314 16 H 2.539539 4.279198 3.425699 2.333086 5.349485 17 Cl 3.075250 5.321929 5.025044 2.029970 6.336882 6 7 8 9 10 6 H 0.000000 7 N 3.276995 0.000000 8 N 2.173778 2.173094 0.000000 9 C 4.683637 1.478885 3.601356 0.000000 10 H 5.024528 2.114103 4.182186 1.092178 0.000000 11 H 5.023750 2.114027 4.182751 1.092170 1.790769 12 H 5.355220 2.091050 3.877197 1.090691 1.784155 13 C 2.892780 3.606670 1.490185 4.963080 5.564057 14 H 2.967311 4.181998 2.115450 5.557736 6.253388 15 H 2.966355 4.182095 2.115416 5.557927 5.990652 16 H 3.910349 3.849002 2.089347 5.013922 5.670864 17 Cl 5.826070 4.276228 3.666556 4.795599 5.488890 11 12 13 14 15 11 H 0.000000 12 H 1.784166 0.000000 13 C 5.565109 5.047424 0.000000 14 H 5.991619 5.697962 1.091916 0.000000 15 H 6.254006 5.698978 1.091926 1.795338 0.000000 16 H 5.672725 4.857191 1.101423 1.805169 1.805162 17 Cl 5.491926 4.130843 3.428409 4.069383 4.069751 16 17 16 H 0.000000 17 Cl 2.417961 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166850 -0.215494 -0.000482 2 6 0 -2.364160 0.264666 0.000389 3 6 0 -1.679422 1.443870 0.000346 4 1 0 0.842390 -0.696270 -0.000635 5 1 0 -3.419871 0.066064 0.000812 6 1 0 -2.033167 2.457991 0.000520 7 7 0 -1.403279 -0.757897 -0.000143 8 7 0 -0.316776 1.124083 -0.000205 9 6 0 -1.673761 -2.211836 -0.000127 10 1 0 -2.236157 -2.481867 0.896337 11 1 0 -2.239952 -2.481075 -0.894428 12 1 0 -0.715407 -2.732566 -0.002373 13 6 0 0.833648 2.071277 -0.000274 14 1 0 0.785194 2.690769 -0.898139 15 1 0 0.784773 2.691323 0.897199 16 1 0 1.746260 1.454616 0.000145 17 17 0 2.872329 -0.685128 0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530058 1.0193318 0.7081835 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6339784063 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000018 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779525029 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054785 0.000001249 0.000000834 2 6 0.000035015 -0.000063464 -0.000013810 3 6 -0.000015751 -0.000010093 0.000007159 4 1 -0.000049188 0.000007619 0.000001277 5 1 -0.000017357 0.000019171 0.000006922 6 1 0.000008433 0.000010483 -0.000003706 7 7 -0.000031404 0.000049794 0.000006553 8 7 0.000007504 0.000014182 -0.000004372 9 6 -0.000013461 0.000002239 -0.000001211 10 1 0.000005483 -0.000001933 0.000006151 11 1 0.000003058 0.000003260 -0.000003487 12 1 -0.000001516 -0.000001766 -0.000001551 13 6 0.000016606 0.000012779 -0.000007514 14 1 -0.000003520 0.000002659 -0.000001845 15 1 -0.000006341 0.000001497 0.000009161 16 1 -0.000000977 -0.000014397 0.000003489 17 17 0.000008631 -0.000033280 -0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063464 RMS 0.000018988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089929 RMS 0.000013678 Search for a local minimum. Step number 18 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -8.34D-08 DEPred=-7.46D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.96D-03 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00093 0.00554 0.01178 0.01272 Eigenvalues --- 0.01427 0.01700 0.01768 0.02171 0.03654 Eigenvalues --- 0.05261 0.07435 0.07521 0.07734 0.07764 Eigenvalues --- 0.11590 0.15826 0.15970 0.16000 0.16048 Eigenvalues --- 0.16121 0.16227 0.16714 0.17891 0.21638 Eigenvalues --- 0.23028 0.24747 0.28226 0.31304 0.35503 Eigenvalues --- 0.35733 0.37073 0.37222 0.37237 0.37254 Eigenvalues --- 0.37314 0.37535 0.37994 0.38014 0.38784 Eigenvalues --- 0.38864 0.42968 0.45692 0.51388 0.64218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.87486455D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43658 -0.43658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058334 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11253 -0.00003 -0.00010 -0.00007 -0.00017 2.11236 R2 2.55145 0.00000 0.00000 0.00001 0.00001 2.55146 R3 2.54724 -0.00001 -0.00001 0.00000 -0.00001 2.54723 R4 2.57682 0.00001 0.00000 -0.00001 0.00000 2.57682 R5 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.03000 R6 2.65164 0.00004 -0.00003 0.00006 0.00003 2.65166 R7 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R8 2.64499 0.00001 -0.00002 0.00002 0.00000 2.64499 R9 3.83609 -0.00003 0.00043 0.00019 0.00063 3.83671 R10 2.79469 0.00001 0.00000 0.00001 0.00002 2.79470 R11 2.81604 0.00001 0.00000 0.00002 0.00003 2.81607 R12 2.06392 -0.00001 0.00000 -0.00001 -0.00001 2.06391 R13 2.06390 -0.00001 0.00001 -0.00001 0.00000 2.06390 R14 2.06111 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.06342 0.00000 0.00000 -0.00001 -0.00001 2.06341 R16 2.06344 -0.00001 0.00000 -0.00001 -0.00001 2.06343 R17 2.08139 -0.00001 0.00000 -0.00001 -0.00001 2.08138 A1 2.28362 0.00000 -0.00006 -0.00015 -0.00021 2.28340 A2 2.12682 -0.00001 0.00006 0.00013 0.00019 2.12702 A3 1.87274 0.00002 0.00000 0.00002 0.00002 1.87276 A4 2.28284 0.00003 -0.00004 0.00013 0.00009 2.28292 A5 1.86119 0.00000 0.00000 -0.00001 -0.00001 1.86118 A6 2.13916 -0.00002 0.00004 -0.00012 -0.00007 2.13908 A7 2.27988 0.00001 -0.00002 0.00006 0.00004 2.27992 A8 1.86638 0.00000 0.00000 0.00002 0.00002 1.86640 A9 2.13693 -0.00002 0.00002 -0.00008 -0.00006 2.13687 A10 2.69153 -0.00009 -0.00020 -0.00052 -0.00072 2.69082 A11 1.91170 -0.00001 0.00000 -0.00001 -0.00001 1.91169 A12 2.16813 0.00001 -0.00001 0.00003 0.00002 2.16815 A13 2.20335 0.00000 0.00001 -0.00002 -0.00001 2.20334 A14 1.91276 0.00000 0.00000 -0.00001 -0.00002 1.91275 A15 2.14815 -0.00001 0.00002 0.00006 0.00008 2.14824 A16 2.22227 0.00001 -0.00002 -0.00005 -0.00007 2.22220 A17 1.91480 -0.00001 -0.00002 -0.00002 -0.00005 1.91475 A18 1.91470 0.00000 0.00003 -0.00001 0.00001 1.91472 A19 1.88459 0.00000 -0.00001 0.00003 0.00002 1.88461 A20 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A21 1.91357 0.00000 0.00000 0.00001 0.00001 1.91359 A22 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A23 1.90329 0.00000 -0.00001 -0.00002 -0.00004 1.90325 A24 1.90323 0.00000 0.00000 -0.00001 -0.00001 1.90322 A25 1.85854 0.00000 0.00001 -0.00003 -0.00002 1.85852 A26 1.93018 0.00000 0.00000 0.00002 0.00002 1.93021 A27 1.93341 0.00000 0.00004 0.00001 0.00005 1.93346 A28 1.93339 0.00000 -0.00004 0.00003 -0.00001 1.93338 D1 -3.14012 0.00000 -0.00059 -0.00026 -0.00084 -3.14096 D2 0.00110 0.00000 -0.00048 -0.00002 -0.00050 0.00061 D3 3.14124 0.00000 0.00010 0.00018 0.00028 3.14152 D4 -0.00019 0.00000 -0.00007 0.00021 0.00015 -0.00005 D5 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D6 -3.14146 0.00000 -0.00016 0.00000 -0.00016 3.14157 D7 -3.14128 0.00000 -0.00010 -0.00012 -0.00022 -3.14150 D8 0.00016 0.00000 -0.00015 -0.00003 -0.00018 -0.00002 D9 0.00002 0.00000 -0.00001 0.00007 0.00006 0.00007 D10 3.14146 0.00000 -0.00006 0.00016 0.00010 3.14155 D11 -0.00025 0.00000 0.00002 0.00007 0.00009 -0.00016 D12 3.14150 0.00000 -0.00002 0.00009 0.00007 3.14157 D13 3.14143 0.00000 0.00002 0.00005 0.00006 3.14149 D14 0.00000 0.00000 -0.00002 0.00007 0.00004 0.00004 D15 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D16 3.14145 0.00000 0.00018 -0.00006 0.00013 3.14157 D17 -3.14150 0.00000 0.00001 -0.00005 -0.00004 -3.14154 D18 -0.00007 0.00000 0.00018 -0.00008 0.00010 0.00003 D19 -0.00001 0.00000 0.00002 -0.00009 -0.00006 -0.00007 D20 -3.14144 0.00000 0.00007 -0.00018 -0.00011 -3.14154 D21 -3.14146 0.00000 -0.00001 -0.00007 -0.00008 -3.14154 D22 0.00030 0.00000 0.00004 -0.00016 -0.00013 0.00017 D23 2.08286 0.00000 0.00139 -0.00012 0.00126 2.08412 D24 -2.08658 0.00000 0.00139 -0.00015 0.00124 -2.08533 D25 -0.00187 0.00000 0.00140 -0.00013 0.00126 -0.00061 D26 -1.05855 0.00000 0.00119 -0.00008 0.00111 -1.05744 D27 1.05520 0.00000 0.00120 -0.00011 0.00109 1.05628 D28 3.13990 0.00000 0.00121 -0.00010 0.00111 3.14101 D29 2.08629 0.00000 0.00045 0.00019 0.00064 2.08693 D30 -2.08760 0.00000 0.00044 0.00019 0.00064 -2.08696 D31 -0.00069 0.00000 0.00040 0.00021 0.00061 -0.00007 D32 -1.05548 0.00000 0.00039 0.00030 0.00069 -1.05480 D33 1.05381 0.00000 0.00039 0.00030 0.00069 1.05449 D34 3.14072 0.00000 0.00034 0.00032 0.00066 3.14138 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-3.937455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333702 1.148184 0.108324 2 6 0 -0.990739 -0.981299 -0.195592 3 6 0 0.372708 -0.962031 -0.190463 4 1 0 -0.259072 2.252391 0.265389 5 1 0 -1.680806 -1.796194 -0.312711 6 1 0 1.083851 -1.759092 -0.302462 7 7 0 -1.411979 0.343957 -0.007905 8 7 0 0.760971 0.369216 -0.000453 9 6 0 -2.812197 0.815492 0.056661 10 1 0 -3.321829 0.585717 -0.881591 11 1 0 -3.325267 0.332641 0.891195 12 1 0 -2.797116 1.895128 0.210807 13 6 0 2.150149 0.902840 0.077813 14 1 0 2.665143 0.433984 0.918781 15 1 0 2.668246 0.686528 -0.858709 16 1 0 2.059277 1.989618 0.232012 17 17 0 0.745493 3.999026 0.514858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249168 0.000000 3 C 2.245283 1.363592 0.000000 4 H 1.117815 3.347325 3.307484 0.000000 5 H 3.265168 1.074227 2.219840 4.329730 0.000000 6 H 3.260438 2.218177 1.074046 4.268242 2.764925 7 N 1.350175 1.403201 2.219018 2.246331 2.178399 8 N 1.347936 2.220463 1.399669 2.158125 3.278533 9 C 2.501258 2.570953 3.655718 2.937123 2.870085 10 H 3.197688 2.891386 4.064823 3.670674 2.947894 11 H 3.198040 2.890945 4.064625 3.671324 2.947131 12 H 2.576207 3.420817 4.286276 2.563647 3.891796 13 C 2.496125 3.672860 2.590176 2.767818 4.702500 14 H 3.187474 4.075576 2.904228 3.504933 5.037612 15 H 3.187470 4.075480 2.904100 3.504955 5.037487 16 H 2.539617 4.279228 3.425673 2.333432 5.349516 17 Cl 3.075261 5.321923 5.024792 2.030301 6.336905 6 7 8 9 10 6 H 0.000000 7 N 3.277003 0.000000 8 N 2.173743 2.173110 0.000000 9 C 4.683657 1.478893 3.601382 0.000000 10 H 5.024295 2.114072 4.182408 1.092172 0.000000 11 H 5.023991 2.114043 4.182549 1.092168 1.790761 12 H 5.355248 2.091069 3.877244 1.090688 1.784156 13 C 2.892659 3.606723 1.490199 4.963159 5.564492 14 H 2.966732 4.182078 2.115433 5.557881 6.253655 15 H 2.966610 4.182040 2.115417 5.557858 5.990967 16 H 3.910236 3.849075 2.089340 5.014038 5.671627 17 Cl 5.825669 4.276388 3.666238 4.796039 5.490342 11 12 13 14 15 11 H 0.000000 12 H 1.784162 0.000000 13 C 5.564790 5.047550 0.000000 14 H 5.991330 5.698460 1.091912 0.000000 15 H 6.253766 5.698663 1.091920 1.795344 0.000000 16 H 5.672161 4.857359 1.101419 1.805194 1.805148 17 Cl 5.491365 4.131455 3.427890 4.069119 4.068944 16 17 16 H 0.000000 17 Cl 2.417384 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166948 -0.215654 -0.000154 2 6 0 -2.364104 0.265243 0.000165 3 6 0 -1.678953 1.444206 0.000159 4 1 0 0.841952 -0.696937 -0.000259 5 1 0 -3.419866 0.066921 0.000337 6 1 0 -2.032302 2.458464 0.000198 7 7 0 -1.403559 -0.757657 -0.000036 8 7 0 -0.316411 1.123970 -0.000095 9 6 0 -1.674546 -2.211510 -0.000082 10 1 0 -2.238301 -2.481097 0.895653 11 1 0 -2.239580 -2.480762 -0.895108 12 1 0 -0.716382 -2.732589 -0.000856 13 6 0 0.834272 2.070870 -0.000140 14 1 0 0.785712 2.690663 -0.897787 15 1 0 0.785788 2.690611 0.897557 16 1 0 1.746706 1.453952 -0.000146 17 17 0 2.872220 -0.685432 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2532509 1.0192954 0.7081901 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6364138721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779525072 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028956 -0.000017431 0.000009856 2 6 0.000025957 -0.000046625 -0.000011629 3 6 -0.000014661 -0.000010645 0.000009819 4 1 -0.000018321 0.000027410 0.000000454 5 1 -0.000012273 0.000013046 0.000003653 6 1 0.000005594 0.000007050 -0.000002108 7 7 -0.000023207 0.000038994 0.000003396 8 7 0.000006136 0.000015632 -0.000008993 9 6 -0.000005474 -0.000002554 -0.000002705 10 1 0.000002717 -0.000000108 0.000003483 11 1 0.000001725 0.000002118 -0.000001969 12 1 -0.000000671 -0.000000813 -0.000000377 13 6 0.000008159 0.000007486 -0.000007526 14 1 -0.000002526 0.000002110 -0.000000729 15 1 -0.000002786 -0.000000314 0.000006058 16 1 0.000000729 -0.000007706 0.000001759 17 17 -0.000000055 -0.000027649 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046625 RMS 0.000013814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050038 RMS 0.000008524 Search for a local minimum. Step number 19 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -4.31D-08 DEPred=-3.94D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.64D-03 DXMaxT set to 1.14D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00092 0.00563 0.01172 0.01255 Eigenvalues --- 0.01427 0.01702 0.01755 0.02421 0.03721 Eigenvalues --- 0.05298 0.07377 0.07522 0.07732 0.07763 Eigenvalues --- 0.10174 0.13701 0.15926 0.15986 0.16005 Eigenvalues --- 0.16065 0.16137 0.16379 0.17690 0.20769 Eigenvalues --- 0.23034 0.24643 0.28028 0.30931 0.35488 Eigenvalues --- 0.35730 0.36991 0.37222 0.37238 0.37267 Eigenvalues --- 0.37302 0.37450 0.38009 0.38032 0.38508 Eigenvalues --- 0.39025 0.42358 0.45471 0.49437 0.59771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.65170861D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16209 -0.01678 -0.14531 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029256 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11236 0.00000 -0.00006 0.00001 -0.00005 2.11232 R2 2.55146 0.00000 0.00000 0.00000 0.00001 2.55147 R3 2.54723 -0.00001 -0.00001 -0.00001 -0.00001 2.54722 R4 2.57682 0.00000 0.00000 -0.00001 -0.00001 2.57680 R5 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 R6 2.65166 0.00003 -0.00001 0.00007 0.00007 2.65173 R7 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R8 2.64499 0.00001 -0.00001 0.00002 0.00002 2.64501 R9 3.83671 -0.00002 0.00025 -0.00021 0.00003 3.83675 R10 2.79470 0.00000 0.00000 0.00000 0.00000 2.79471 R11 2.81607 0.00000 0.00001 0.00001 0.00002 2.81609 R12 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06389 R13 2.06390 0.00000 0.00000 -0.00001 0.00000 2.06389 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R16 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R17 2.08138 -0.00001 0.00000 -0.00002 -0.00002 2.08136 A1 2.28340 0.00000 -0.00006 -0.00008 -0.00013 2.28327 A2 2.12702 -0.00001 0.00005 0.00006 0.00011 2.12713 A3 1.87276 0.00001 0.00000 0.00002 0.00002 1.87278 A4 2.28292 0.00002 0.00000 0.00013 0.00013 2.28305 A5 1.86118 0.00000 0.00000 -0.00002 -0.00002 1.86116 A6 2.13908 -0.00002 0.00000 -0.00011 -0.00011 2.13897 A7 2.27992 0.00001 0.00000 0.00005 0.00005 2.27997 A8 1.86640 0.00000 0.00000 0.00002 0.00002 1.86642 A9 2.13687 -0.00001 0.00000 -0.00008 -0.00008 2.13679 A10 2.69082 -0.00005 -0.00018 -0.00028 -0.00046 2.69036 A11 1.91169 -0.00001 0.00000 -0.00001 -0.00001 1.91168 A12 2.16815 0.00001 0.00000 0.00004 0.00004 2.16819 A13 2.20334 0.00000 0.00000 -0.00003 -0.00003 2.20332 A14 1.91275 0.00000 0.00000 -0.00001 -0.00001 1.91273 A15 2.14824 0.00000 0.00002 0.00004 0.00006 2.14830 A16 2.22220 0.00000 -0.00002 -0.00003 -0.00005 2.22215 A17 1.91475 0.00000 -0.00001 -0.00002 -0.00003 1.91472 A18 1.91472 0.00000 0.00001 0.00000 0.00001 1.91473 A19 1.88461 0.00000 0.00000 0.00001 0.00001 1.88462 A20 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A21 1.91359 0.00000 0.00000 0.00000 0.00001 1.91359 A22 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A23 1.90325 0.00000 -0.00001 -0.00002 -0.00003 1.90322 A24 1.90322 0.00000 0.00000 0.00000 0.00000 1.90321 A25 1.85852 0.00000 0.00000 -0.00001 -0.00001 1.85851 A26 1.93021 0.00000 0.00000 0.00001 0.00002 1.93022 A27 1.93346 0.00000 0.00002 -0.00001 0.00001 1.93348 A28 1.93338 0.00000 -0.00001 0.00002 0.00001 1.93339 D1 -3.14096 0.00000 -0.00033 0.00011 -0.00023 -3.14119 D2 0.00061 0.00000 -0.00024 0.00006 -0.00018 0.00043 D3 3.14152 0.00000 0.00008 -0.00001 0.00007 3.14159 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00002 D6 3.14157 0.00000 -0.00008 0.00007 -0.00001 3.14156 D7 -3.14150 0.00000 -0.00007 -0.00004 -0.00011 3.14158 D8 -0.00002 0.00000 -0.00008 0.00005 -0.00002 -0.00004 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D10 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14157 D11 -0.00016 0.00000 0.00002 0.00012 0.00014 -0.00002 D12 3.14157 0.00000 0.00001 0.00001 0.00001 3.14159 D13 3.14149 0.00000 0.00002 0.00004 0.00006 3.14155 D14 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D15 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D16 3.14157 0.00000 0.00008 -0.00002 0.00006 -3.14155 D17 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D18 0.00003 0.00000 0.00008 -0.00009 -0.00001 0.00002 D19 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D20 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14154 D21 -3.14154 0.00000 -0.00002 -0.00001 -0.00003 -3.14157 D22 0.00017 0.00000 -0.00001 -0.00011 -0.00011 0.00006 D23 2.08412 0.00000 0.00067 0.00002 0.00068 2.08481 D24 -2.08533 0.00000 0.00066 0.00001 0.00067 -2.08466 D25 -0.00061 0.00000 0.00067 0.00002 0.00069 0.00008 D26 -1.05744 0.00000 0.00058 0.00007 0.00065 -1.05680 D27 1.05628 0.00000 0.00058 0.00006 0.00064 1.05692 D28 3.14101 0.00000 0.00058 0.00007 0.00065 -3.14153 D29 2.08693 0.00000 0.00025 -0.00014 0.00012 2.08705 D30 -2.08696 0.00000 0.00025 -0.00013 0.00012 -2.08685 D31 -0.00007 0.00000 0.00023 -0.00011 0.00012 0.00005 D32 -1.05480 0.00000 0.00024 -0.00003 0.00021 -1.05458 D33 1.05449 0.00000 0.00024 -0.00003 0.00021 1.05471 D34 3.14138 0.00000 0.00022 0.00000 0.00022 -3.14158 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.816150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1178 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3502 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3479 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,6) 1.074 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,17) 2.0303 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4789 -DE/DX = 0.0 ! ! R11 R(8,13) 1.4902 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0919 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0919 -DE/DX = 0.0 ! ! R17 R(13,16) 1.1014 -DE/DX = 0.0 ! ! A1 A(4,1,7) 130.8295 -DE/DX = 0.0 ! ! A2 A(4,1,8) 121.8691 -DE/DX = 0.0 ! ! A3 A(7,1,8) 107.3014 -DE/DX = 0.0 ! ! A4 A(3,2,5) 130.8018 -DE/DX = 0.0 ! ! A5 A(3,2,7) 106.6377 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.5604 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.6297 -DE/DX = 0.0 ! ! A8 A(2,3,8) 106.9368 -DE/DX = 0.0 ! ! A9 A(6,3,8) 122.4335 -DE/DX = 0.0 ! ! A10 A(1,4,17) 154.1725 -DE/DX = -0.0001 ! ! A11 A(1,7,2) 109.5317 -DE/DX = 0.0 ! ! A12 A(1,7,9) 124.226 -DE/DX = 0.0 ! ! A13 A(2,7,9) 126.2423 -DE/DX = 0.0 ! ! A14 A(1,8,3) 109.5923 -DE/DX = 0.0 ! ! A15 A(1,8,13) 123.0848 -DE/DX = 0.0 ! ! A16 A(3,8,13) 127.3228 -DE/DX = 0.0 ! ! A17 A(7,9,10) 109.7072 -DE/DX = 0.0 ! ! A18 A(7,9,11) 109.7051 -DE/DX = 0.0 ! ! A19 A(7,9,12) 107.9804 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.1332 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.6404 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.6411 -DE/DX = 0.0 ! ! A23 A(8,13,14) 109.0481 -DE/DX = 0.0 ! ! A24 A(8,13,15) 109.0464 -DE/DX = 0.0 ! ! A25 A(8,13,16) 106.4854 -DE/DX = 0.0 ! ! A26 A(14,13,15) 110.5926 -DE/DX = 0.0 ! ! A27 A(14,13,16) 110.7793 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.7746 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) -179.9638 -DE/DX = 0.0 ! ! D2 D(8,1,4,17) 0.0347 -DE/DX = 0.0 ! ! D3 D(4,1,7,2) 179.9959 -DE/DX = 0.0 ! ! D4 D(4,1,7,9) -0.0027 -DE/DX = 0.0 ! ! D5 D(8,1,7,2) -0.0027 -DE/DX = 0.0 ! ! D6 D(8,1,7,9) 179.9986 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 180.0053 -DE/DX = 0.0 ! ! D8 D(4,1,8,13) -0.0012 -DE/DX = 0.0 ! ! D9 D(7,1,8,3) 0.0042 -DE/DX = 0.0 ! ! D10 D(7,1,8,13) 179.9976 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) -0.009 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) 179.9989 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) 179.9943 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0022 -DE/DX = 0.0 ! ! D15 D(3,2,7,1) 0.0003 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -180.0011 -DE/DX = 0.0 ! ! D17 D(5,2,7,1) -179.9967 -DE/DX = 0.0 ! ! D18 D(5,2,7,9) 0.0019 -DE/DX = 0.0 ! ! D19 D(2,3,8,1) -0.004 -DE/DX = 0.0 ! ! D20 D(2,3,8,13) -179.9971 -DE/DX = 0.0 ! ! D21 D(6,3,8,1) -179.9969 -DE/DX = 0.0 ! ! D22 D(6,3,8,13) 0.0099 -DE/DX = 0.0 ! ! D23 D(1,7,9,10) 119.4114 -DE/DX = 0.0 ! ! D24 D(1,7,9,11) -119.4809 -DE/DX = 0.0 ! ! D25 D(1,7,9,12) -0.0349 -DE/DX = 0.0 ! ! D26 D(2,7,9,10) -60.587 -DE/DX = 0.0 ! ! D27 D(2,7,9,11) 60.5207 -DE/DX = 0.0 ! ! D28 D(2,7,9,12) -180.0333 -DE/DX = 0.0 ! ! D29 D(1,8,13,14) 119.5724 -DE/DX = 0.0 ! ! D30 D(1,8,13,15) -119.5743 -DE/DX = 0.0 ! ! D31 D(1,8,13,16) -0.0042 -DE/DX = 0.0 ! ! D32 D(3,8,13,14) -60.4354 -DE/DX = 0.0 ! ! D33 D(3,8,13,15) 60.418 -DE/DX = 0.0 ! ! D34 D(3,8,13,16) -180.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333702 1.148184 0.108324 2 6 0 -0.990739 -0.981299 -0.195592 3 6 0 0.372708 -0.962031 -0.190463 4 1 0 -0.259072 2.252391 0.265389 5 1 0 -1.680806 -1.796194 -0.312711 6 1 0 1.083851 -1.759092 -0.302462 7 7 0 -1.411979 0.343957 -0.007905 8 7 0 0.760971 0.369216 -0.000453 9 6 0 -2.812197 0.815492 0.056661 10 1 0 -3.321829 0.585717 -0.881591 11 1 0 -3.325267 0.332641 0.891195 12 1 0 -2.797116 1.895128 0.210807 13 6 0 2.150149 0.902840 0.077813 14 1 0 2.665143 0.433984 0.918781 15 1 0 2.668246 0.686528 -0.858709 16 1 0 2.059277 1.989618 0.232012 17 17 0 0.745493 3.999026 0.514858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249168 0.000000 3 C 2.245283 1.363592 0.000000 4 H 1.117815 3.347325 3.307484 0.000000 5 H 3.265168 1.074227 2.219840 4.329730 0.000000 6 H 3.260438 2.218177 1.074046 4.268242 2.764925 7 N 1.350175 1.403201 2.219018 2.246331 2.178399 8 N 1.347936 2.220463 1.399669 2.158125 3.278533 9 C 2.501258 2.570953 3.655718 2.937123 2.870085 10 H 3.197688 2.891386 4.064823 3.670674 2.947894 11 H 3.198040 2.890945 4.064625 3.671324 2.947131 12 H 2.576207 3.420817 4.286276 2.563647 3.891796 13 C 2.496125 3.672860 2.590176 2.767818 4.702500 14 H 3.187474 4.075576 2.904228 3.504933 5.037612 15 H 3.187470 4.075480 2.904100 3.504955 5.037487 16 H 2.539617 4.279228 3.425673 2.333432 5.349516 17 Cl 3.075261 5.321923 5.024792 2.030301 6.336905 6 7 8 9 10 6 H 0.000000 7 N 3.277003 0.000000 8 N 2.173743 2.173110 0.000000 9 C 4.683657 1.478893 3.601382 0.000000 10 H 5.024295 2.114072 4.182408 1.092172 0.000000 11 H 5.023991 2.114043 4.182549 1.092168 1.790761 12 H 5.355248 2.091069 3.877244 1.090688 1.784156 13 C 2.892659 3.606723 1.490199 4.963159 5.564492 14 H 2.966732 4.182078 2.115433 5.557881 6.253655 15 H 2.966610 4.182040 2.115417 5.557858 5.990967 16 H 3.910236 3.849075 2.089340 5.014038 5.671627 17 Cl 5.825669 4.276388 3.666238 4.796039 5.490342 11 12 13 14 15 11 H 0.000000 12 H 1.784162 0.000000 13 C 5.564790 5.047550 0.000000 14 H 5.991330 5.698460 1.091912 0.000000 15 H 6.253766 5.698663 1.091920 1.795344 0.000000 16 H 5.672161 4.857359 1.101419 1.805194 1.805148 17 Cl 5.491365 4.131455 3.427890 4.069119 4.068944 16 17 16 H 0.000000 17 Cl 2.417384 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166948 -0.215654 -0.000154 2 6 0 -2.364104 0.265243 0.000165 3 6 0 -1.678953 1.444206 0.000159 4 1 0 0.841952 -0.696937 -0.000259 5 1 0 -3.419866 0.066921 0.000337 6 1 0 -2.032302 2.458464 0.000198 7 7 0 -1.403559 -0.757657 -0.000036 8 7 0 -0.316411 1.123970 -0.000095 9 6 0 -1.674546 -2.211510 -0.000082 10 1 0 -2.238301 -2.481097 0.895653 11 1 0 -2.239580 -2.480762 -0.895108 12 1 0 -0.716382 -2.732589 -0.000856 13 6 0 0.834272 2.070870 -0.000140 14 1 0 0.785712 2.690663 -0.897787 15 1 0 0.785788 2.690611 0.897557 16 1 0 1.746706 1.453952 -0.000146 17 17 0 2.872220 -0.685432 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2532509 1.0192954 0.7081901 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.63925 -14.38518 -14.37729 -10.23918 -10.22153 Alpha occ. eigenvalues -- -10.21942 -10.21322 -10.17690 -9.20387 -6.97135 Alpha occ. eigenvalues -- -6.97029 -6.96931 -1.10482 -0.98082 -0.83627 Alpha occ. eigenvalues -- -0.79377 -0.73691 -0.67272 -0.64849 -0.62295 Alpha occ. eigenvalues -- -0.58914 -0.53242 -0.51721 -0.50010 -0.48839 Alpha occ. eigenvalues -- -0.48658 -0.47873 -0.44900 -0.42937 -0.41619 Alpha occ. eigenvalues -- -0.33520 -0.30078 -0.17624 -0.17173 -0.16765 Alpha virt. eigenvalues -- -0.02893 -0.01630 0.07165 0.09410 0.10738 Alpha virt. eigenvalues -- 0.11814 0.12707 0.13268 0.14530 0.15811 Alpha virt. eigenvalues -- 0.16337 0.17229 0.20055 0.23456 0.25863 Alpha virt. eigenvalues -- 0.32756 0.37338 0.41110 0.56498 0.59673 Alpha virt. eigenvalues -- 0.60224 0.61467 0.63548 0.66160 0.66702 Alpha virt. eigenvalues -- 0.66902 0.68505 0.73422 0.76141 0.77730 Alpha virt. eigenvalues -- 0.78022 0.78970 0.79192 0.85907 0.89607 Alpha virt. eigenvalues -- 0.92320 0.93835 0.97047 0.98508 1.00059 Alpha virt. eigenvalues -- 1.01182 1.04029 1.07796 1.08667 1.16476 Alpha virt. eigenvalues -- 1.17488 1.18966 1.19524 1.33921 1.38337 Alpha virt. eigenvalues -- 1.52747 1.65665 1.66697 1.67245 1.78521 Alpha virt. eigenvalues -- 1.79268 1.99978 2.67327 2.71815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115292 -0.120265 -0.129958 0.167404 0.002751 0.002931 2 C -0.120265 4.963419 0.575289 0.000020 0.379806 -0.027632 3 C -0.129958 0.575289 4.948663 0.000228 -0.026478 0.380685 4 H 0.167404 0.000020 0.000228 0.376829 0.000003 -0.000008 5 H 0.002751 0.379806 -0.026478 0.000003 0.425601 -0.001103 6 H 0.002931 -0.027632 0.380685 -0.000008 -0.001103 0.421731 7 N 0.305013 0.261123 -0.048590 -0.011962 -0.029878 0.002691 8 N 0.344316 -0.049791 0.270386 -0.022595 0.002729 -0.029061 9 C -0.043469 -0.033840 0.002010 0.000817 0.000358 -0.000039 10 H 0.000887 -0.001178 0.000145 -0.000010 0.000276 0.000000 11 H 0.000890 -0.001181 0.000146 -0.000010 0.000277 0.000000 12 H -0.000972 0.002064 -0.000132 0.001317 -0.000004 0.000001 13 C -0.045829 0.002088 -0.031508 -0.000187 -0.000033 0.000355 14 H 0.000931 0.000126 -0.001719 0.000105 0.000000 0.000335 15 H 0.000931 0.000126 -0.001720 0.000105 0.000000 0.000335 16 H 0.002893 -0.000116 0.001350 -0.003134 0.000001 0.000010 17 Cl -0.073663 -0.000052 -0.000176 0.138997 0.000000 0.000002 7 8 9 10 11 12 1 C 0.305013 0.344316 -0.043469 0.000887 0.000890 -0.000972 2 C 0.261123 -0.049791 -0.033840 -0.001178 -0.001181 0.002064 3 C -0.048590 0.270386 0.002010 0.000145 0.000146 -0.000132 4 H -0.011962 -0.022595 0.000817 -0.000010 -0.000010 0.001317 5 H -0.029878 0.002729 0.000358 0.000276 0.000277 -0.000004 6 H 0.002691 -0.029061 -0.000039 0.000000 0.000000 0.000001 7 N 7.166401 -0.083829 0.222666 -0.033226 -0.033220 -0.024010 8 N -0.083829 7.133711 0.002537 -0.000057 -0.000057 0.000055 9 C 0.222666 0.002537 5.150508 0.362925 0.362926 0.366808 10 H -0.033226 -0.000057 0.362925 0.480985 -0.030391 -0.021790 11 H -0.033220 -0.000057 0.362926 -0.030391 0.480996 -0.021785 12 H -0.024010 0.000055 0.366808 -0.021790 -0.021785 0.425898 13 C 0.002422 0.201627 -0.000028 0.000001 0.000001 0.000000 14 H -0.000048 -0.032711 0.000001 0.000000 0.000000 0.000000 15 H -0.000048 -0.032711 0.000001 0.000000 0.000000 0.000000 16 H 0.000162 -0.022206 0.000002 0.000000 0.000000 -0.000003 17 Cl 0.000831 -0.001367 0.000012 -0.000001 -0.000001 0.000261 13 14 15 16 17 1 C -0.045829 0.000931 0.000931 0.002893 -0.073663 2 C 0.002088 0.000126 0.000126 -0.000116 -0.000052 3 C -0.031508 -0.001719 -0.001720 0.001350 -0.000176 4 H -0.000187 0.000105 0.000105 -0.003134 0.138997 5 H -0.000033 0.000000 0.000000 0.000001 0.000000 6 H 0.000355 0.000335 0.000335 0.000010 0.000002 7 N 0.002422 -0.000048 -0.000048 0.000162 0.000831 8 N 0.201627 -0.032711 -0.032711 -0.022206 -0.001367 9 C -0.000028 0.000001 0.000001 0.000002 0.000012 10 H 0.000001 0.000000 0.000000 0.000000 -0.000001 11 H 0.000001 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 -0.000003 0.000261 13 C 5.321385 0.357842 0.357842 0.292776 -0.026934 14 H 0.357842 0.494598 -0.031428 -0.014815 0.000443 15 H 0.357842 -0.031428 0.494599 -0.014818 0.000443 16 H 0.292776 -0.014815 -0.014818 0.371688 0.058030 17 Cl -0.026934 0.000443 0.000443 0.058030 17.663516 Mulliken charges: 1 1 C 0.469918 2 C 0.049994 3 C 0.061378 4 H 0.352080 5 H 0.245693 6 H 0.248766 7 N -0.696498 8 N -0.680975 9 C -0.394193 10 H 0.241435 11 H 0.241409 12 H 0.272291 13 C -0.431818 14 H 0.226340 15 H 0.226343 16 H 0.328180 17 Cl -0.760341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.821998 2 C 0.295687 3 C 0.310144 7 N -0.696498 8 N -0.680975 9 C 0.360941 13 C 0.349045 17 Cl -0.760341 Electronic spatial extent (au): = 1533.8932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.7338 Y= 2.4658 Z= -0.0005 Tot= 12.9703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6974 YY= -42.8263 ZZ= -58.1092 XY= 11.2564 XZ= -0.0022 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1531 YY= 15.7180 ZZ= 0.4351 XY= 11.2564 XZ= -0.0022 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.0387 YYY= 4.8836 ZZZ= 0.0003 XYY= -20.1766 XXY= 19.3589 XXZ= -0.0012 XZZ= -1.2012 YZZ= -0.5019 YYZ= -0.0014 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1468.5014 YYYY= -575.9665 ZZZZ= -70.0618 XXXY= 79.6289 XXXZ= -0.0120 YYYX= 29.2373 YYYZ= 0.0035 ZZZX= -0.0016 ZZZY= -0.0051 XXYY= -308.3122 XXZZ= -239.9382 YYZZ= -117.9512 XXYZ= 0.0077 YYXZ= -0.0037 ZZXY= 11.6893 N-N= 4.226364138721D+02 E-N=-2.638523216015D+03 KE= 7.575454815780D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|FOpt|RB3LYP|3-21G|C5H9Cl1N2|HAMILTISLA|01-May-202 6|0||# opt freq b3lyp/3-21g geom=connectivity||ion pair c optimisation ||0,1|C,-0.3337015234,1.1481839805,0.1083240802|C,-0.9907386025,-0.981 2985701,-0.195591843|C,0.372707624,-0.9620311716,-0.1904629567|H,-0.25 90716884,2.2523905312,0.2653886504|H,-1.6808056378,-1.7961941042,-0.31 27113447|H,1.0838514701,-1.7590918995,-0.3024617547|N,-1.4119790433,0. 3439569162,-0.0079048149|N,0.760971198,0.3692162821,-0.00045293|C,-2.8 121965803,0.815492164,0.0566614443|H,-3.3218292428,0.5857165946,-0.881 5906184|H,-3.3252666923,0.3326413462,0.8911945948|H,-2.7971164063,1.89 51277402,0.2108069523|C,2.1501489601,0.9028396074,0.0778130526|H,2.665 1428343,0.4339838914,0.9187810645|H,2.6682457669,0.6865282272,-0.85870 93367|H,2.0592769857,1.9896184957,0.2320122327|Cl,0.7454934779,3.99902 56587,0.5148575471||Version=EM64W-G16RevC.01|State=1-A|HF=-761.7795251 |RMSD=4.548e-009|RMSF=1.381e-005|Dipole=-1.6083402,-4.7943458,-0.68354 58|Quadrupole=13.1480176,-13.1964494,0.0484318,-5.7125912,-0.7886612,- 1.9284686|PG=C01 [X(C5H9Cl1N2)]||@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 15 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 15 minutes 14.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 15:28:49 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_c_optimisation.chk" ----------------------- ion pair c optimisation ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.3337015234,1.1481839805,0.1083240802 C,0,-0.9907386025,-0.9812985701,-0.195591843 C,0,0.372707624,-0.9620311716,-0.1904629567 H,0,-0.2590716884,2.2523905312,0.2653886504 H,0,-1.6808056378,-1.7961941042,-0.3127113447 H,0,1.0838514701,-1.7590918995,-0.3024617547 N,0,-1.4119790433,0.3439569162,-0.0079048149 N,0,0.760971198,0.3692162821,-0.00045293 C,0,-2.8121965803,0.815492164,0.0566614443 H,0,-3.3218292428,0.5857165946,-0.8815906184 H,0,-3.3252666923,0.3326413462,0.8911945948 H,0,-2.7971164063,1.8951277402,0.2108069523 C,0,2.1501489601,0.9028396074,0.0778130526 H,0,2.6651428343,0.4339838914,0.9187810645 H,0,2.6682457669,0.6865282272,-0.8587093367 H,0,2.0592769857,1.9896184957,0.2320122327 Cl,0,0.7454934779,3.9990256587,0.5148575471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1178 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3502 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3479 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3636 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4032 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3997 calculate D2E/DX2 analytically ! ! R9 R(4,17) 2.0303 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4789 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.4902 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0919 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.1014 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 130.8295 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 121.8691 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 107.3014 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 130.8018 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 106.6377 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 122.5604 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 130.6297 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 106.9368 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 122.4335 calculate D2E/DX2 analytically ! ! A10 A(1,4,17) 154.1725 calculate D2E/DX2 analytically ! ! A11 A(1,7,2) 109.5317 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 124.226 calculate D2E/DX2 analytically ! ! A13 A(2,7,9) 126.2423 calculate D2E/DX2 analytically ! ! A14 A(1,8,3) 109.5923 calculate D2E/DX2 analytically ! ! A15 A(1,8,13) 123.0848 calculate D2E/DX2 analytically ! ! A16 A(3,8,13) 127.3228 calculate D2E/DX2 analytically ! ! A17 A(7,9,10) 109.7072 calculate D2E/DX2 analytically ! ! A18 A(7,9,11) 109.7051 calculate D2E/DX2 analytically ! ! A19 A(7,9,12) 107.9804 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 110.1332 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 109.6404 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 109.6411 calculate D2E/DX2 analytically ! ! A23 A(8,13,14) 109.0481 calculate D2E/DX2 analytically ! ! A24 A(8,13,15) 109.0464 calculate D2E/DX2 analytically ! ! A25 A(8,13,16) 106.4854 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 110.5926 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 110.7793 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.7746 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) -179.9638 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,17) 0.0347 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,2) 179.9959 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,9) -0.0027 calculate D2E/DX2 analytically ! ! D5 D(8,1,7,2) -0.0027 calculate D2E/DX2 analytically ! ! D6 D(8,1,7,9) 179.9986 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -179.9947 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,13) -0.0012 calculate D2E/DX2 analytically ! ! D9 D(7,1,8,3) 0.0042 calculate D2E/DX2 analytically ! ! D10 D(7,1,8,13) 179.9976 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,6) -0.009 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,8) 179.9989 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,6) 179.9943 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0022 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,1) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) 179.9989 calculate D2E/DX2 analytically ! ! D17 D(5,2,7,1) -179.9967 calculate D2E/DX2 analytically ! ! D18 D(5,2,7,9) 0.0019 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,1) -0.004 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,13) -179.9971 calculate D2E/DX2 analytically ! ! D21 D(6,3,8,1) -179.9969 calculate D2E/DX2 analytically ! ! D22 D(6,3,8,13) 0.0099 calculate D2E/DX2 analytically ! ! D23 D(1,7,9,10) 119.4114 calculate D2E/DX2 analytically ! ! D24 D(1,7,9,11) -119.4809 calculate D2E/DX2 analytically ! ! D25 D(1,7,9,12) -0.0349 calculate D2E/DX2 analytically ! ! D26 D(2,7,9,10) -60.587 calculate D2E/DX2 analytically ! ! D27 D(2,7,9,11) 60.5207 calculate D2E/DX2 analytically ! ! D28 D(2,7,9,12) 179.9667 calculate D2E/DX2 analytically ! ! D29 D(1,8,13,14) 119.5724 calculate D2E/DX2 analytically ! ! D30 D(1,8,13,15) -119.5743 calculate D2E/DX2 analytically ! ! D31 D(1,8,13,16) -0.0042 calculate D2E/DX2 analytically ! ! D32 D(3,8,13,14) -60.4354 calculate D2E/DX2 analytically ! ! D33 D(3,8,13,15) 60.418 calculate D2E/DX2 analytically ! ! D34 D(3,8,13,16) 179.988 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 -0.333702 1.148184 0.108324 2 6 0 -0.990739 -0.981299 -0.195592 3 6 0 0.372708 -0.962031 -0.190463 4 1 0 -0.259072 2.252391 0.265389 5 1 0 -1.680806 -1.796194 -0.312711 6 1 0 1.083851 -1.759092 -0.302462 7 7 0 -1.411979 0.343957 -0.007905 8 7 0 0.760971 0.369216 -0.000453 9 6 0 -2.812197 0.815492 0.056661 10 1 0 -3.321829 0.585717 -0.881591 11 1 0 -3.325267 0.332641 0.891195 12 1 0 -2.797116 1.895128 0.210807 13 6 0 2.150149 0.902840 0.077813 14 1 0 2.665143 0.433984 0.918781 15 1 0 2.668246 0.686528 -0.858709 16 1 0 2.059277 1.989618 0.232012 17 17 0 0.745493 3.999026 0.514858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249168 0.000000 3 C 2.245283 1.363592 0.000000 4 H 1.117815 3.347325 3.307484 0.000000 5 H 3.265168 1.074227 2.219840 4.329730 0.000000 6 H 3.260438 2.218177 1.074046 4.268242 2.764925 7 N 1.350175 1.403201 2.219018 2.246331 2.178399 8 N 1.347936 2.220463 1.399669 2.158125 3.278533 9 C 2.501258 2.570953 3.655718 2.937123 2.870085 10 H 3.197688 2.891386 4.064823 3.670674 2.947894 11 H 3.198040 2.890945 4.064625 3.671324 2.947131 12 H 2.576207 3.420817 4.286276 2.563647 3.891796 13 C 2.496125 3.672860 2.590176 2.767818 4.702500 14 H 3.187474 4.075576 2.904228 3.504933 5.037612 15 H 3.187470 4.075480 2.904100 3.504955 5.037487 16 H 2.539617 4.279228 3.425673 2.333432 5.349516 17 Cl 3.075261 5.321923 5.024792 2.030301 6.336905 6 7 8 9 10 6 H 0.000000 7 N 3.277003 0.000000 8 N 2.173743 2.173110 0.000000 9 C 4.683657 1.478893 3.601382 0.000000 10 H 5.024295 2.114072 4.182408 1.092172 0.000000 11 H 5.023991 2.114043 4.182549 1.092168 1.790761 12 H 5.355248 2.091069 3.877244 1.090688 1.784156 13 C 2.892659 3.606723 1.490199 4.963159 5.564492 14 H 2.966732 4.182078 2.115433 5.557881 6.253655 15 H 2.966610 4.182040 2.115417 5.557858 5.990967 16 H 3.910236 3.849075 2.089340 5.014038 5.671627 17 Cl 5.825669 4.276388 3.666238 4.796039 5.490342 11 12 13 14 15 11 H 0.000000 12 H 1.784162 0.000000 13 C 5.564790 5.047550 0.000000 14 H 5.991330 5.698460 1.091912 0.000000 15 H 6.253766 5.698663 1.091920 1.795344 0.000000 16 H 5.672161 4.857359 1.101419 1.805194 1.805148 17 Cl 5.491365 4.131455 3.427890 4.069119 4.068944 16 17 16 H 0.000000 17 Cl 2.417384 0.000000 Stoichiometry C5H9ClN2 Framework group C1[X(C5H9ClN2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166948 -0.215654 -0.000154 2 6 0 -2.364104 0.265243 0.000165 3 6 0 -1.678953 1.444206 0.000159 4 1 0 0.841952 -0.696937 -0.000259 5 1 0 -3.419866 0.066921 0.000337 6 1 0 -2.032302 2.458464 0.000198 7 7 0 -1.403559 -0.757657 -0.000036 8 7 0 -0.316411 1.123970 -0.000095 9 6 0 -1.674546 -2.211510 -0.000082 10 1 0 -2.238301 -2.481097 0.895653 11 1 0 -2.239580 -2.480762 -0.895108 12 1 0 -0.716382 -2.732589 -0.000856 13 6 0 0.834272 2.070870 -0.000140 14 1 0 0.785712 2.690663 -0.897787 15 1 0 0.785788 2.690611 0.897557 16 1 0 1.746706 1.453952 -0.000146 17 17 0 2.872220 -0.685432 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2532509 1.0192954 0.7081901 Standard basis: 3-21G (6D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 94 symmetry adapted basis functions of A symmetry. 94 basis functions, 159 primitive gaussians, 94 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 422.6364138721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Initial guess from the checkpoint file: "D:\IH_ionpair_c_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=10890855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -761.779525072 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 94 NOA= 35 NOB= 35 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=10905514. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.82D-15 1.85D-09 XBig12= 8.06D+01 4.35D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.82D-15 1.85D-09 XBig12= 9.96D+00 8.67D-01. 51 vectors produced by pass 2 Test12= 3.82D-15 1.85D-09 XBig12= 6.90D-02 9.39D-02. 51 vectors produced by pass 3 Test12= 3.82D-15 1.85D-09 XBig12= 1.97D-04 2.62D-03. 51 vectors produced by pass 4 Test12= 3.82D-15 1.85D-09 XBig12= 2.58D-07 7.13D-05. 27 vectors produced by pass 5 Test12= 3.82D-15 1.85D-09 XBig12= 1.59D-10 1.76D-06. 3 vectors produced by pass 6 Test12= 3.82D-15 1.85D-09 XBig12= 8.31D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 285 with 54 vectors. Isotropic polarizability for W= 0.000000 67.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.63925 -14.38518 -14.37729 -10.23918 -10.22153 Alpha occ. eigenvalues -- -10.21942 -10.21322 -10.17690 -9.20387 -6.97135 Alpha occ. eigenvalues -- -6.97029 -6.96931 -1.10482 -0.98082 -0.83627 Alpha occ. eigenvalues -- -0.79377 -0.73691 -0.67272 -0.64849 -0.62295 Alpha occ. eigenvalues -- -0.58914 -0.53242 -0.51721 -0.50010 -0.48839 Alpha occ. eigenvalues -- -0.48658 -0.47873 -0.44900 -0.42937 -0.41619 Alpha occ. eigenvalues -- -0.33520 -0.30078 -0.17624 -0.17173 -0.16765 Alpha virt. eigenvalues -- -0.02893 -0.01630 0.07165 0.09410 0.10738 Alpha virt. eigenvalues -- 0.11814 0.12707 0.13268 0.14530 0.15811 Alpha virt. eigenvalues -- 0.16337 0.17229 0.20055 0.23456 0.25863 Alpha virt. eigenvalues -- 0.32756 0.37338 0.41110 0.56498 0.59673 Alpha virt. eigenvalues -- 0.60224 0.61467 0.63548 0.66160 0.66702 Alpha virt. eigenvalues -- 0.66902 0.68505 0.73422 0.76141 0.77730 Alpha virt. eigenvalues -- 0.78022 0.78970 0.79192 0.85907 0.89607 Alpha virt. eigenvalues -- 0.92320 0.93835 0.97047 0.98508 1.00059 Alpha virt. eigenvalues -- 1.01182 1.04029 1.07796 1.08667 1.16476 Alpha virt. eigenvalues -- 1.17488 1.18966 1.19524 1.33921 1.38337 Alpha virt. eigenvalues -- 1.52747 1.65665 1.66697 1.67245 1.78521 Alpha virt. eigenvalues -- 1.79268 1.99978 2.67327 2.71815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115292 -0.120265 -0.129958 0.167404 0.002751 0.002931 2 C -0.120265 4.963420 0.575289 0.000020 0.379806 -0.027632 3 C -0.129958 0.575289 4.948663 0.000228 -0.026478 0.380685 4 H 0.167404 0.000020 0.000228 0.376829 0.000003 -0.000008 5 H 0.002751 0.379806 -0.026478 0.000003 0.425601 -0.001103 6 H 0.002931 -0.027632 0.380685 -0.000008 -0.001103 0.421731 7 N 0.305013 0.261123 -0.048590 -0.011962 -0.029878 0.002691 8 N 0.344316 -0.049791 0.270386 -0.022595 0.002729 -0.029061 9 C -0.043469 -0.033840 0.002010 0.000817 0.000358 -0.000039 10 H 0.000887 -0.001178 0.000145 -0.000010 0.000276 0.000000 11 H 0.000890 -0.001181 0.000146 -0.000010 0.000277 0.000000 12 H -0.000972 0.002064 -0.000132 0.001317 -0.000004 0.000001 13 C -0.045829 0.002088 -0.031508 -0.000187 -0.000033 0.000355 14 H 0.000931 0.000126 -0.001719 0.000105 0.000000 0.000335 15 H 0.000931 0.000126 -0.001720 0.000105 0.000000 0.000335 16 H 0.002893 -0.000116 0.001350 -0.003134 0.000001 0.000010 17 Cl -0.073663 -0.000052 -0.000176 0.138997 0.000000 0.000002 7 8 9 10 11 12 1 C 0.305013 0.344316 -0.043469 0.000887 0.000890 -0.000972 2 C 0.261123 -0.049791 -0.033840 -0.001178 -0.001181 0.002064 3 C -0.048590 0.270386 0.002010 0.000145 0.000146 -0.000132 4 H -0.011962 -0.022595 0.000817 -0.000010 -0.000010 0.001317 5 H -0.029878 0.002729 0.000358 0.000276 0.000277 -0.000004 6 H 0.002691 -0.029061 -0.000039 0.000000 0.000000 0.000001 7 N 7.166401 -0.083829 0.222666 -0.033226 -0.033220 -0.024010 8 N -0.083829 7.133711 0.002537 -0.000057 -0.000057 0.000055 9 C 0.222666 0.002537 5.150508 0.362925 0.362926 0.366808 10 H -0.033226 -0.000057 0.362925 0.480985 -0.030391 -0.021790 11 H -0.033220 -0.000057 0.362926 -0.030391 0.480996 -0.021785 12 H -0.024010 0.000055 0.366808 -0.021790 -0.021785 0.425898 13 C 0.002422 0.201627 -0.000028 0.000001 0.000001 0.000000 14 H -0.000048 -0.032711 0.000001 0.000000 0.000000 0.000000 15 H -0.000048 -0.032711 0.000001 0.000000 0.000000 0.000000 16 H 0.000162 -0.022206 0.000002 0.000000 0.000000 -0.000003 17 Cl 0.000831 -0.001367 0.000012 -0.000001 -0.000001 0.000261 13 14 15 16 17 1 C -0.045829 0.000931 0.000931 0.002893 -0.073663 2 C 0.002088 0.000126 0.000126 -0.000116 -0.000052 3 C -0.031508 -0.001719 -0.001720 0.001350 -0.000176 4 H -0.000187 0.000105 0.000105 -0.003134 0.138997 5 H -0.000033 0.000000 0.000000 0.000001 0.000000 6 H 0.000355 0.000335 0.000335 0.000010 0.000002 7 N 0.002422 -0.000048 -0.000048 0.000162 0.000831 8 N 0.201627 -0.032711 -0.032711 -0.022206 -0.001367 9 C -0.000028 0.000001 0.000001 0.000002 0.000012 10 H 0.000001 0.000000 0.000000 0.000000 -0.000001 11 H 0.000001 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 -0.000003 0.000261 13 C 5.321386 0.357842 0.357842 0.292776 -0.026934 14 H 0.357842 0.494598 -0.031428 -0.014815 0.000443 15 H 0.357842 -0.031428 0.494599 -0.014818 0.000443 16 H 0.292776 -0.014815 -0.014818 0.371688 0.058030 17 Cl -0.026934 0.000443 0.000443 0.058030 17.663516 Mulliken charges: 1 1 C 0.469918 2 C 0.049993 3 C 0.061378 4 H 0.352080 5 H 0.245693 6 H 0.248766 7 N -0.696498 8 N -0.680975 9 C -0.394193 10 H 0.241435 11 H 0.241409 12 H 0.272291 13 C -0.431818 14 H 0.226340 15 H 0.226343 16 H 0.328180 17 Cl -0.760341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.821998 2 C 0.295687 3 C 0.310144 7 N -0.696498 8 N -0.680975 9 C 0.360941 13 C 0.349045 17 Cl -0.760341 APT charges: 1 1 C 0.125180 2 C -0.027199 3 C -0.002197 4 H 0.486567 5 H 0.111541 6 H 0.116157 7 N -0.360920 8 N -0.326819 9 C 0.298175 10 H 0.014754 11 H 0.014781 12 H 0.076837 13 C 0.180318 14 H 0.009791 15 H 0.009790 16 H 0.220856 17 Cl -0.947611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.611747 2 C 0.084342 3 C 0.113959 7 N -0.360920 8 N -0.326819 9 C 0.404548 13 C 0.420755 17 Cl -0.947611 Electronic spatial extent (au): = 1533.8932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.7338 Y= 2.4658 Z= -0.0005 Tot= 12.9703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6974 YY= -42.8263 ZZ= -58.1092 XY= 11.2564 XZ= -0.0022 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1531 YY= 15.7180 ZZ= 0.4351 XY= 11.2564 XZ= -0.0022 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.0387 YYY= 4.8836 ZZZ= 0.0003 XYY= -20.1766 XXY= 19.3589 XXZ= -0.0012 XZZ= -1.2012 YZZ= -0.5019 YYZ= -0.0014 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1468.5014 YYYY= -575.9665 ZZZZ= -70.0618 XXXY= 79.6289 XXXZ= -0.0120 YYYX= 29.2373 YYYZ= 0.0035 ZZZX= -0.0016 ZZZY= -0.0051 XXYY= -308.3122 XXZZ= -239.9382 YYZZ= -117.9512 XXYZ= 0.0077 YYXZ= -0.0037 ZZXY= 11.6893 N-N= 4.226364138721D+02 E-N=-2.638523216261D+03 KE= 7.575454817232D+02 Exact polarizability: 91.604 0.377 78.783 -0.001 0.000 33.512 Approx polarizability: 122.330 0.595 110.218 -0.002 0.001 42.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5923 -3.0461 -0.0034 -0.0034 -0.0031 1.9773 Low frequencies --- 52.2146 102.7625 107.0440 Diagonal vibrational polarizability: 50.8234479 31.2152384 48.5789694 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 52.2105 102.7624 107.0440 Red. masses -- 3.9996 1.0545 5.2107 Frc consts -- 0.0064 0.0066 0.0352 IR Inten -- 3.7860 0.0169 13.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.01 -0.04 -0.16 0.00 2 6 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.05 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 0.01 0.11 -0.02 0.00 4 1 0.00 0.00 0.34 0.00 0.00 0.01 -0.08 -0.21 0.00 5 1 0.00 0.00 -0.44 0.00 0.00 0.05 -0.02 0.15 0.00 6 1 0.00 0.00 -0.38 0.00 0.00 0.01 0.21 0.02 0.00 7 7 0.00 0.00 0.05 0.00 0.00 0.03 -0.10 -0.04 0.00 8 7 0.00 0.00 0.09 0.00 0.00 0.00 0.07 -0.14 0.00 9 6 0.00 0.00 0.12 0.00 0.00 -0.03 -0.31 0.00 0.00 10 1 -0.11 0.06 0.07 -0.49 0.06 -0.33 -0.36 0.08 0.00 11 1 0.11 -0.06 0.07 0.49 -0.06 -0.33 -0.35 0.08 0.00 12 1 0.00 0.00 0.27 0.00 0.00 0.53 -0.39 -0.15 0.00 13 6 0.00 0.00 0.20 0.00 0.00 -0.03 0.12 -0.19 0.00 14 1 -0.01 0.11 0.28 -0.01 -0.01 -0.04 0.13 -0.19 0.00 15 1 0.01 -0.11 0.28 0.01 0.01 -0.04 0.13 -0.19 0.00 16 1 0.00 0.00 0.11 0.00 0.00 -0.03 0.10 -0.22 0.00 17 17 0.00 0.00 -0.12 0.00 0.00 0.00 0.08 0.20 0.00 4 5 6 A A A Frequencies -- 179.0633 206.4848 231.2710 Red. masses -- 2.5345 13.1485 1.1375 Frc consts -- 0.0479 0.3303 0.0358 IR Inten -- 6.7644 55.3968 1.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 -0.12 0.09 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 -0.02 -0.16 0.00 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 -0.22 0.03 0.00 0.00 0.00 0.03 4 1 0.00 0.00 0.24 -0.06 0.16 0.00 0.00 0.00 -0.04 5 1 0.00 0.00 -0.12 -0.15 -0.06 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.09 -0.26 0.02 0.00 0.00 0.00 0.07 7 7 0.00 0.00 0.10 -0.12 0.04 0.00 0.00 0.00 -0.06 8 7 0.00 0.00 0.13 -0.20 0.08 0.00 0.00 0.00 0.03 9 6 0.00 0.00 -0.17 -0.21 0.06 0.00 0.00 0.00 0.05 10 1 0.10 -0.21 -0.17 -0.24 0.11 0.00 -0.02 0.08 0.05 11 1 -0.10 0.21 -0.17 -0.24 0.11 0.00 0.02 -0.08 0.05 12 1 0.00 0.00 -0.40 -0.26 -0.03 0.00 0.00 0.00 0.12 13 6 0.00 0.00 -0.17 -0.21 0.08 0.00 0.00 0.00 0.04 14 1 -0.02 -0.30 -0.38 -0.20 0.08 0.00 0.33 -0.39 -0.24 15 1 0.02 0.30 -0.38 -0.20 0.08 0.00 -0.33 0.39 -0.24 16 1 0.00 0.00 -0.02 -0.20 0.09 0.00 0.00 0.00 0.56 17 17 0.00 0.00 0.00 0.50 -0.15 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 286.2514 302.1898 436.4956 Red. masses -- 3.0203 2.8435 2.7656 Frc consts -- 0.1458 0.1530 0.3105 IR Inten -- 0.0092 2.2626 7.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.12 -0.04 0.00 0.07 0.13 0.00 2 6 0.00 0.00 0.15 0.11 -0.06 0.00 0.04 -0.15 0.00 3 6 0.00 0.00 -0.17 0.07 -0.06 0.00 -0.15 -0.04 0.00 4 1 0.00 0.00 0.00 0.15 -0.01 0.00 0.11 0.22 0.00 5 1 0.00 0.00 0.29 0.11 -0.09 0.00 0.07 -0.33 0.00 6 1 0.00 0.00 -0.31 0.06 -0.07 0.00 -0.33 -0.11 0.00 7 7 0.00 0.00 0.21 0.11 -0.04 0.00 0.14 -0.01 0.00 8 7 0.00 0.00 -0.21 0.07 -0.02 0.00 -0.07 0.12 0.00 9 6 0.00 0.00 -0.09 -0.19 0.02 0.00 -0.10 0.05 0.00 10 1 0.04 -0.23 -0.14 -0.27 0.17 0.00 -0.18 0.20 0.00 11 1 -0.04 0.23 -0.14 -0.27 0.17 0.00 -0.18 0.20 0.00 12 1 0.00 0.00 -0.27 -0.33 -0.23 0.00 -0.24 -0.19 0.00 13 6 0.00 0.00 0.13 -0.13 0.21 0.00 0.14 -0.09 0.00 14 1 0.33 -0.03 0.09 -0.29 0.21 0.00 0.32 -0.08 0.00 15 1 -0.33 0.03 0.09 -0.29 0.21 0.00 0.32 -0.08 0.00 16 1 0.00 0.00 0.44 0.00 0.42 0.00 -0.01 -0.32 0.00 17 17 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 598.3723 652.0562 667.5694 Red. masses -- 4.6526 3.2364 3.5474 Frc consts -- 0.9815 0.8108 0.9314 IR Inten -- 0.3212 0.5220 32.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.31 2 6 0.05 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.04 3 6 0.03 -0.03 0.00 0.00 0.00 -0.23 0.00 0.00 0.10 4 1 0.12 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.63 5 1 0.08 -0.13 0.00 0.00 0.00 0.64 0.00 0.00 0.29 6 1 0.13 0.01 0.00 0.00 0.00 -0.54 0.00 0.00 0.45 7 7 0.10 0.11 0.00 0.00 0.00 -0.22 0.00 0.00 -0.20 8 7 -0.06 -0.13 0.00 0.00 0.00 0.16 0.00 0.00 -0.26 9 6 0.08 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 10 1 0.06 0.34 -0.01 0.02 0.17 0.04 0.02 0.13 0.03 11 1 0.06 0.34 0.01 -0.02 -0.17 0.04 -0.02 -0.13 0.03 12 1 0.03 0.25 0.00 0.00 0.00 0.07 0.00 0.00 0.03 13 6 -0.27 -0.27 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 14 1 -0.24 -0.25 0.01 -0.11 -0.07 -0.03 0.15 0.10 0.05 15 1 -0.24 -0.25 -0.01 0.11 0.07 -0.03 -0.15 -0.10 0.05 16 1 -0.22 -0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 17 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 -- 717.8959 771.8530 898.3508 Red. masses -- 4.6049 1.2701 1.3896 Frc consts -- 1.3983 0.4458 0.6607 IR Inten -- 12.9835 46.4500 0.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 -0.16 0.00 0.00 0.00 -0.11 0.00 0.00 0.12 3 6 -0.06 -0.22 0.00 0.00 0.00 -0.09 0.00 0.00 -0.14 4 1 -0.18 -0.32 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 5 1 -0.15 -0.24 0.00 0.00 0.00 0.74 0.00 0.00 -0.64 6 1 -0.11 -0.25 0.00 0.00 0.00 0.65 0.00 0.00 0.74 7 7 -0.11 0.06 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 8 7 0.09 -0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.01 9 6 0.05 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.19 -0.01 0.00 -0.04 -0.01 0.01 0.02 0.01 11 1 0.09 0.19 0.01 0.00 0.04 -0.01 -0.01 -0.02 0.01 12 1 0.09 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 13 6 0.21 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.16 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 15 1 0.07 0.16 0.01 0.03 0.02 -0.01 0.02 0.02 -0.01 16 1 0.23 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1015.3070 1043.1317 1081.4007 Red. masses -- 4.2685 3.0416 1.1935 Frc consts -- 2.5925 1.9500 0.8223 IR Inten -- 40.8996 2.4800 16.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.09 0.00 -0.03 -0.16 0.00 0.00 0.00 -0.12 2 6 0.33 -0.15 0.00 0.20 0.01 0.00 0.00 0.00 0.00 3 6 0.20 -0.09 0.00 -0.19 0.25 0.00 0.00 0.00 0.00 4 1 -0.43 -0.08 0.00 -0.06 -0.24 0.00 0.00 0.00 0.96 5 1 0.29 0.18 0.00 0.31 -0.50 0.00 0.00 0.00 0.05 6 1 -0.32 -0.29 0.00 -0.42 0.19 0.00 0.00 0.00 0.03 7 7 -0.13 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 8 7 -0.03 0.13 0.00 -0.02 -0.08 0.00 0.00 0.00 0.02 9 6 -0.04 0.07 0.00 -0.02 0.04 0.00 0.00 0.00 0.02 10 1 0.07 -0.09 0.02 0.08 -0.10 0.02 -0.03 -0.08 -0.03 11 1 0.07 -0.09 -0.02 0.08 -0.10 -0.02 0.03 0.08 -0.03 12 1 0.11 0.34 0.00 0.08 0.23 0.00 0.00 0.00 -0.06 13 6 -0.07 -0.01 0.00 0.07 0.02 0.00 0.00 0.00 0.02 14 1 0.05 -0.01 -0.01 -0.14 0.03 0.02 -0.08 -0.08 -0.03 15 1 0.05 -0.01 0.01 -0.14 0.03 -0.02 0.08 0.08 -0.03 16 1 -0.16 -0.16 0.00 0.17 0.18 0.00 0.00 0.00 -0.06 17 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1095.6481 1124.3376 1130.9474 Red. masses -- 1.6732 1.1933 1.6953 Frc consts -- 1.1834 0.8888 1.2775 IR Inten -- 62.2218 3.1638 44.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.00 0.03 -0.06 0.00 0.07 -0.15 0.00 2 6 0.00 -0.02 0.00 0.02 0.07 0.00 0.01 0.02 0.00 3 6 -0.03 -0.04 0.00 -0.05 -0.03 0.00 0.03 0.01 0.00 4 1 0.34 0.25 0.00 0.09 -0.02 0.00 0.15 -0.09 0.00 5 1 -0.01 0.05 0.00 -0.09 0.70 0.00 0.01 0.02 0.00 6 1 -0.17 -0.10 0.00 -0.63 -0.24 0.00 0.19 0.06 0.00 7 7 -0.08 0.06 0.00 0.01 -0.04 0.00 0.00 -0.03 0.00 8 7 0.04 0.00 0.00 0.00 0.00 0.00 -0.11 0.02 0.00 9 6 -0.13 -0.01 0.00 0.03 0.02 0.00 -0.02 0.03 0.00 10 1 0.15 -0.40 0.06 -0.03 0.08 -0.02 0.06 -0.08 0.01 11 1 0.15 -0.40 -0.06 -0.03 0.08 0.02 0.06 -0.08 -0.01 12 1 0.19 0.56 0.00 -0.04 -0.10 0.00 0.06 0.17 0.00 13 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.05 0.11 0.00 14 1 -0.05 -0.02 0.01 0.01 0.01 0.01 0.51 0.04 -0.08 15 1 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.51 0.04 0.08 16 1 0.05 0.05 0.00 0.01 0.02 0.00 -0.37 -0.37 0.00 17 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 -- 1172.2505 1186.6862 1191.0455 Red. masses -- 1.3213 1.3098 1.9407 Frc consts -- 1.0698 1.0867 1.6220 IR Inten -- 0.4479 0.2705 140.9818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.02 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.01 0.00 4 1 0.00 0.00 0.08 0.00 0.00 -0.19 0.33 0.66 0.00 5 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.29 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.37 0.12 0.00 7 7 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 -0.14 0.00 8 7 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.16 -0.07 0.00 9 6 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.08 0.00 10 1 0.21 0.57 0.17 -0.06 -0.16 -0.05 0.03 0.00 -0.01 11 1 -0.21 -0.57 0.17 0.06 0.16 -0.05 0.03 0.00 0.01 12 1 0.00 0.00 0.30 0.00 0.00 -0.08 0.01 0.10 0.00 13 6 0.00 0.00 0.04 0.00 0.00 0.13 0.12 0.02 0.00 14 1 -0.13 -0.13 -0.05 -0.43 -0.43 -0.15 -0.20 0.02 0.02 15 1 0.13 0.13 -0.05 0.43 0.43 -0.15 -0.20 0.02 -0.02 16 1 0.00 0.00 -0.08 0.00 0.00 -0.28 0.19 0.14 0.00 17 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 -- 1306.0676 1322.3769 1358.0860 Red. masses -- 1.5504 3.5285 2.6451 Frc consts -- 1.5582 3.6354 2.8743 IR Inten -- 52.0922 6.1689 19.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.10 0.01 0.00 -0.06 -0.06 0.00 2 6 0.00 -0.04 0.00 0.12 -0.05 0.00 -0.11 0.14 0.00 3 6 -0.11 0.01 0.00 -0.02 -0.08 0.00 0.14 -0.06 0.00 4 1 -0.35 -0.49 0.00 -0.22 -0.56 0.00 -0.23 -0.28 0.00 5 1 -0.10 0.49 0.00 0.05 0.41 0.00 -0.02 -0.34 0.00 6 1 0.43 0.21 0.00 0.29 0.00 0.00 -0.32 -0.23 0.00 7 7 0.08 -0.10 0.00 -0.01 0.27 0.00 0.20 -0.02 0.00 8 7 0.05 0.02 0.00 -0.24 -0.07 0.00 -0.12 0.08 0.00 9 6 -0.05 0.05 0.00 0.00 -0.13 0.00 -0.09 0.01 0.00 10 1 0.11 -0.16 0.04 -0.07 0.09 0.02 0.20 -0.21 0.11 11 1 0.11 -0.16 -0.04 -0.07 0.09 -0.02 0.20 -0.21 -0.11 12 1 0.03 0.19 0.00 0.03 -0.08 0.00 0.06 0.28 0.00 13 6 -0.01 -0.01 0.00 0.13 0.04 0.00 0.07 -0.03 0.00 14 1 -0.01 -0.01 0.00 -0.26 0.01 0.01 -0.28 0.05 0.07 15 1 -0.01 -0.01 0.00 -0.26 0.01 -0.01 -0.28 0.05 -0.07 16 1 -0.01 -0.02 0.00 0.06 -0.07 0.00 0.08 -0.01 0.00 17 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 -- 1395.0179 1465.6949 1510.0720 Red. masses -- 4.1345 1.6000 1.2655 Frc consts -- 4.7405 2.0251 1.7003 IR Inten -- 6.0658 7.2545 0.5835 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.16 0.00 -0.09 -0.11 0.00 0.03 0.03 0.00 2 6 -0.08 -0.16 0.00 0.01 -0.04 0.00 -0.04 -0.04 0.00 3 6 0.10 0.12 0.00 -0.04 -0.02 0.00 0.04 0.07 0.00 4 1 0.17 -0.42 0.00 0.11 0.23 0.00 -0.01 -0.04 0.00 5 1 -0.15 0.06 0.00 -0.04 0.20 0.00 -0.07 0.02 0.00 6 1 0.08 0.14 0.00 0.18 0.06 0.00 -0.14 0.02 0.00 7 7 -0.15 -0.09 0.00 0.07 0.06 0.00 -0.01 -0.05 0.00 8 7 -0.05 0.30 0.00 0.03 0.06 0.00 0.02 -0.01 0.00 9 6 0.06 0.05 0.00 -0.04 -0.10 0.00 -0.01 -0.06 0.00 10 1 -0.10 0.06 -0.09 0.05 0.36 0.18 -0.01 0.35 0.11 11 1 -0.10 0.06 0.09 0.05 0.36 -0.18 -0.01 0.35 -0.11 12 1 -0.06 -0.15 0.00 0.23 0.42 0.00 0.21 0.37 0.00 13 6 0.02 -0.13 0.00 -0.03 -0.06 0.00 0.03 0.07 0.00 14 1 -0.32 0.18 0.21 0.15 0.18 0.14 -0.20 -0.30 -0.23 15 1 -0.32 0.18 -0.21 0.15 0.18 -0.14 -0.20 -0.30 0.23 16 1 0.18 0.13 0.00 0.18 0.28 0.00 -0.20 -0.29 0.00 17 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 -- 1552.0806 1554.2879 1563.4350 Red. masses -- 1.4208 1.0417 1.6621 Frc consts -- 2.0166 1.4828 2.3938 IR Inten -- 29.1889 17.9363 34.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 2 6 0.02 0.11 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 3 6 -0.02 -0.06 0.00 0.00 0.00 0.00 0.10 0.08 0.00 4 1 -0.07 -0.15 0.00 0.00 0.00 0.01 -0.15 -0.26 0.00 5 1 0.09 -0.20 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 6 1 0.04 -0.06 0.00 0.00 0.00 0.00 -0.26 -0.04 0.00 7 7 -0.03 -0.08 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 8 7 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.09 0.00 9 6 0.04 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 10 1 -0.38 0.15 -0.20 0.31 -0.38 0.06 0.11 0.13 0.11 11 1 -0.38 0.15 0.20 -0.31 0.38 0.06 0.11 0.13 -0.11 12 1 0.26 0.41 0.00 0.00 0.00 0.71 0.01 0.04 0.00 13 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 14 1 0.01 0.27 0.20 0.01 0.00 0.00 0.37 0.01 0.00 15 1 0.01 0.27 -0.20 -0.01 0.00 0.00 0.37 0.01 0.00 16 1 -0.04 -0.09 0.00 0.00 0.00 -0.02 0.33 0.56 0.00 17 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 -- 1570.3904 1573.6866 1592.8360 Red. masses -- 1.1154 1.0453 1.9548 Frc consts -- 1.6206 1.5252 2.9221 IR Inten -- 1.9435 22.4670 19.5652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.07 0.16 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.14 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.12 0.00 5 1 0.02 -0.05 0.00 0.00 0.00 0.00 0.18 -0.24 0.00 6 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.26 -0.05 0.00 7 7 -0.05 -0.03 0.00 0.00 0.00 0.00 -0.09 -0.06 0.00 8 7 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.10 0.00 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.35 0.17 0.28 0.01 -0.01 0.00 0.22 0.21 0.20 11 1 0.35 0.17 -0.28 -0.01 0.01 0.00 0.22 0.21 -0.20 12 1 -0.12 -0.20 0.00 0.00 0.00 0.02 -0.06 -0.13 0.00 13 6 0.02 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 14 1 -0.08 0.32 0.22 -0.44 0.09 0.06 0.02 -0.33 -0.21 15 1 -0.08 0.32 -0.22 0.44 -0.09 0.06 0.02 -0.33 0.21 16 1 -0.20 -0.34 0.00 0.00 0.00 0.76 0.22 0.33 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2691.6748 2976.7457 3080.3434 Red. masses -- 1.1415 1.0571 1.0309 Frc consts -- 4.8729 5.5188 5.7633 IR Inten -- 1123.1588 239.4906 13.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.84 -0.52 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.14 0.52 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.14 -0.52 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.42 -0.22 0.00 13 6 0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.14 -0.20 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.14 0.20 0.00 0.00 0.00 16 1 -0.07 0.04 0.00 0.78 -0.51 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3117.3619 3151.4180 3157.3189 Red. masses -- 1.0775 1.1050 1.1057 Frc consts -- 6.1695 6.4661 6.4941 IR Inten -- 23.2150 7.2877 11.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.38 -0.16 0.57 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.38 0.16 0.57 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 6 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 14 1 -0.03 0.36 -0.56 0.00 0.00 -0.01 0.04 -0.41 0.57 15 1 -0.03 0.36 0.56 0.00 0.00 -0.01 -0.04 0.41 0.57 16 1 -0.26 0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3174.5100 3315.1349 3337.1987 Red. masses -- 1.1037 1.0919 1.1091 Frc consts -- 6.5533 7.0702 7.2776 IR Inten -- 0.6234 6.0226 2.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.06 0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.07 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.74 0.14 0.00 -0.64 -0.13 0.00 6 1 0.00 0.00 0.00 -0.22 0.62 0.00 -0.24 0.71 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.08 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.15 0.08 0.28 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.78 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 132.04543 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 800.949961770.577272548.38528 X 0.99832 0.05794 0.00000 Y -0.05794 0.99832 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10814 0.04892 0.03399 Rotational constants (GHZ): 2.25325 1.01930 0.70819 Zero-point vibrational energy 370940.2 (Joules/Mol) 88.65684 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.12 147.85 154.01 257.63 297.09 (Kelvin) 332.75 411.85 434.78 628.02 860.92 938.16 960.48 1032.89 1110.52 1292.53 1460.80 1500.83 1555.89 1576.39 1617.67 1627.18 1686.61 1707.38 1713.65 1879.14 1902.61 1953.98 2007.12 2108.81 2172.66 2233.10 2236.27 2249.43 2259.44 2264.18 2291.74 3872.72 4282.87 4431.93 4485.19 4534.19 4542.68 4567.41 4769.74 4801.48 Zero-point correction= 0.141284 (Hartree/Particle) Thermal correction to Energy= 0.150140 Thermal correction to Enthalpy= 0.151084 Thermal correction to Gibbs Free Energy= 0.106314 Sum of electronic and zero-point Energies= -761.638241 Sum of electronic and thermal Energies= -761.629385 Sum of electronic and thermal Enthalpies= -761.628441 Sum of electronic and thermal Free Energies= -761.673211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.214 30.388 94.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.670 Vibrational 92.437 24.426 24.011 Vibration 1 0.596 1.977 4.732 Vibration 2 0.605 1.947 3.401 Vibration 3 0.606 1.944 3.322 Vibration 4 0.629 1.868 2.338 Vibration 5 0.641 1.831 2.075 Vibration 6 0.653 1.793 1.869 Vibration 7 0.684 1.699 1.496 Vibration 8 0.694 1.670 1.405 Vibration 9 0.797 1.391 0.838 Vibration 10 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.125639D-48 -48.900877 -112.598429 Total V=0 0.121631D+17 16.085043 37.037180 Vib (Bot) 0.309561D-62 -62.509254 -143.932876 Vib (Bot) 1 0.395855D+01 0.597536 1.375877 Vib (Bot) 2 0.199603D+01 0.300166 0.691158 Vib (Bot) 3 0.191453D+01 0.282061 0.649470 Vib (Bot) 4 0.112203D+01 0.050006 0.115144 Vib (Bot) 5 0.963236D+00 -0.016267 -0.037456 Vib (Bot) 6 0.851159D+00 -0.069989 -0.161157 Vib (Bot) 7 0.669418D+00 -0.174302 -0.401346 Vib (Bot) 8 0.628550D+00 -0.201660 -0.464339 Vib (Bot) 9 0.397145D+00 -0.401051 -0.923454 Vib (Bot) 10 0.249960D+00 -0.602129 -1.386453 Vib (V=0) 0.299686D+03 2.476666 5.702734 Vib (V=0) 1 0.449000D+01 0.652246 1.501852 Vib (V=0) 2 0.255770D+01 0.407849 0.939108 Vib (V=0) 3 0.247874D+01 0.394231 0.907750 Vib (V=0) 4 0.172840D+01 0.237644 0.547195 Vib (V=0) 5 0.158528D+01 0.200105 0.460759 Vib (V=0) 6 0.148715D+01 0.172356 0.396864 Vib (V=0) 7 0.133554D+01 0.125656 0.289333 Vib (V=0) 8 0.130317D+01 0.115000 0.264797 Vib (V=0) 9 0.113853D+01 0.056346 0.129740 Vib (V=0) 10 0.105900D+01 0.024896 0.057324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596402D+08 7.775539 17.903840 Rotational 0.680516D+06 5.832838 13.430606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028957 -0.000017432 0.000009853 2 6 0.000025958 -0.000046624 -0.000011629 3 6 -0.000014651 -0.000010643 0.000009820 4 1 -0.000018322 0.000027407 0.000000451 5 1 -0.000012276 0.000013041 0.000003653 6 1 0.000005594 0.000007049 -0.000002107 7 7 -0.000023206 0.000039006 0.000003399 8 7 0.000006130 0.000015629 -0.000008992 9 6 -0.000005474 -0.000002556 -0.000002701 10 1 0.000002716 -0.000000108 0.000003481 11 1 0.000001726 0.000002118 -0.000001972 12 1 -0.000000671 -0.000000813 -0.000000378 13 6 0.000008152 0.000007494 -0.000007529 14 1 -0.000002523 0.000002108 -0.000000726 15 1 -0.000002784 -0.000000314 0.000006057 16 1 0.000000730 -0.000007711 0.000001759 17 17 -0.000000054 -0.000027651 -0.000002441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046624 RMS 0.000013814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050044 RMS 0.000008525 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00065 0.00093 0.00434 0.00885 0.01008 Eigenvalues --- 0.01255 0.01439 0.01971 0.02149 0.04780 Eigenvalues --- 0.05259 0.06230 0.06525 0.06573 0.06876 Eigenvalues --- 0.07233 0.10153 0.10688 0.12721 0.13392 Eigenvalues --- 0.13487 0.14707 0.18632 0.18913 0.19730 Eigenvalues --- 0.21384 0.22251 0.23504 0.26687 0.29976 Eigenvalues --- 0.31735 0.32893 0.33878 0.34414 0.34533 Eigenvalues --- 0.34913 0.35202 0.35617 0.37518 0.38743 Eigenvalues --- 0.38916 0.42887 0.44397 0.50975 0.57330 Angle between quadratic step and forces= 68.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030593 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11236 0.00000 0.00000 0.00005 0.00005 2.11242 R2 2.55146 0.00000 0.00000 0.00001 0.00001 2.55147 R3 2.54723 -0.00001 0.00000 -0.00001 -0.00001 2.54722 R4 2.57682 0.00000 0.00000 -0.00003 -0.00003 2.57679 R5 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 R6 2.65166 0.00003 0.00000 0.00012 0.00012 2.65178 R7 2.02965 0.00000 0.00000 0.00000 0.00000 2.02965 R8 2.64499 0.00001 0.00000 0.00005 0.00005 2.64504 R9 3.83671 -0.00002 0.00000 -0.00031 -0.00031 3.83640 R10 2.79470 0.00000 0.00000 -0.00001 -0.00001 2.79469 R11 2.81607 0.00000 0.00000 0.00001 0.00001 2.81608 R12 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06389 R13 2.06390 0.00000 0.00000 -0.00001 -0.00001 2.06389 R14 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R15 2.06341 0.00000 0.00000 -0.00001 -0.00001 2.06341 R16 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R17 2.08138 -0.00001 0.00000 -0.00003 -0.00003 2.08135 A1 2.28340 0.00000 0.00000 -0.00014 -0.00014 2.28327 A2 2.12702 -0.00001 0.00000 0.00012 0.00012 2.12714 A3 1.87276 0.00001 0.00000 0.00002 0.00002 1.87278 A4 2.28292 0.00002 0.00000 0.00020 0.00020 2.28312 A5 1.86118 0.00000 0.00000 -0.00003 -0.00003 1.86115 A6 2.13908 -0.00002 0.00000 -0.00017 -0.00017 2.13891 A7 2.27992 0.00001 0.00000 0.00009 0.00009 2.28001 A8 1.86640 0.00000 0.00000 0.00003 0.00003 1.86643 A9 2.13687 -0.00001 0.00000 -0.00012 -0.00012 2.13675 A10 2.69082 -0.00005 0.00000 -0.00051 -0.00051 2.69031 A11 1.91169 -0.00001 0.00000 -0.00001 -0.00001 1.91168 A12 2.16815 0.00001 0.00000 0.00007 0.00007 2.16822 A13 2.20334 0.00000 0.00000 -0.00006 -0.00006 2.20328 A14 1.91275 0.00000 0.00000 -0.00001 -0.00001 1.91274 A15 2.14824 0.00000 0.00000 0.00009 0.00009 2.14833 A16 2.22220 0.00000 0.00000 -0.00009 -0.00009 2.22212 A17 1.91475 0.00000 0.00000 -0.00002 -0.00002 1.91473 A18 1.91472 0.00000 0.00000 0.00001 0.00001 1.91473 A19 1.88461 0.00000 0.00000 0.00002 0.00002 1.88463 A20 1.92219 0.00000 0.00000 0.00000 0.00000 1.92218 A21 1.91359 0.00000 0.00000 0.00000 0.00000 1.91359 A22 1.91360 0.00000 0.00000 -0.00001 -0.00001 1.91359 A23 1.90325 0.00000 0.00000 -0.00003 -0.00003 1.90322 A24 1.90322 0.00000 0.00000 0.00000 0.00000 1.90322 A25 1.85852 0.00000 0.00000 -0.00001 -0.00001 1.85851 A26 1.93021 0.00000 0.00000 0.00001 0.00001 1.93022 A27 1.93346 0.00000 0.00000 -0.00003 -0.00003 1.93343 A28 1.93338 0.00000 0.00000 0.00005 0.00005 1.93343 D1 -3.14096 0.00000 0.00000 -0.00062 -0.00062 -3.14159 D2 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00001 D3 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D6 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D7 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D11 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D12 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D13 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D17 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D21 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D22 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D23 2.08412 0.00000 0.00000 0.00061 0.00061 2.08473 D24 -2.08533 0.00000 0.00000 0.00060 0.00060 -2.08473 D25 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D26 -1.05744 0.00000 0.00000 0.00059 0.00059 -1.05686 D27 1.05628 0.00000 0.00000 0.00058 0.00058 1.05686 D28 3.14101 0.00000 0.00000 0.00058 0.00058 -3.14159 D29 2.08693 0.00000 0.00000 0.00002 0.00002 2.08695 D30 -2.08696 0.00000 0.00000 0.00001 0.00001 -2.08695 D31 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D32 -1.05480 0.00000 0.00000 0.00015 0.00015 -1.05464 D33 1.05449 0.00000 0.00000 0.00015 0.00015 1.05464 D34 3.14138 0.00000 0.00000 0.00021 0.00021 3.14159 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.579624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1178 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3502 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3479 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4032 -DE/DX = 0.0 ! ! R7 R(3,6) 1.074 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R9 R(4,17) 2.0303 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4789 -DE/DX = 0.0 ! ! R11 R(8,13) 1.4902 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0919 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0919 -DE/DX = 0.0 ! ! R17 R(13,16) 1.1014 -DE/DX = 0.0 ! ! A1 A(4,1,7) 130.8295 -DE/DX = 0.0 ! ! A2 A(4,1,8) 121.8691 -DE/DX = 0.0 ! ! A3 A(7,1,8) 107.3014 -DE/DX = 0.0 ! ! A4 A(3,2,5) 130.8018 -DE/DX = 0.0 ! ! A5 A(3,2,7) 106.6377 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.5604 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.6297 -DE/DX = 0.0 ! ! A8 A(2,3,8) 106.9368 -DE/DX = 0.0 ! ! A9 A(6,3,8) 122.4335 -DE/DX = 0.0 ! ! A10 A(1,4,17) 154.1725 -DE/DX = -0.0001 ! ! A11 A(1,7,2) 109.5317 -DE/DX = 0.0 ! ! A12 A(1,7,9) 124.226 -DE/DX = 0.0 ! ! A13 A(2,7,9) 126.2423 -DE/DX = 0.0 ! ! A14 A(1,8,3) 109.5923 -DE/DX = 0.0 ! ! A15 A(1,8,13) 123.0848 -DE/DX = 0.0 ! ! A16 A(3,8,13) 127.3228 -DE/DX = 0.0 ! ! A17 A(7,9,10) 109.7072 -DE/DX = 0.0 ! ! A18 A(7,9,11) 109.7051 -DE/DX = 0.0 ! ! A19 A(7,9,12) 107.9804 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.1332 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.6404 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.6411 -DE/DX = 0.0 ! ! A23 A(8,13,14) 109.0481 -DE/DX = 0.0 ! ! A24 A(8,13,15) 109.0464 -DE/DX = 0.0 ! ! A25 A(8,13,16) 106.4854 -DE/DX = 0.0 ! ! A26 A(14,13,15) 110.5926 -DE/DX = 0.0 ! ! A27 A(14,13,16) 110.7793 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.7746 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) -179.9638 -DE/DX = 0.0 ! ! D2 D(8,1,4,17) 0.0347 -DE/DX = 0.0 ! ! D3 D(4,1,7,2) 179.9959 -DE/DX = 0.0 ! ! D4 D(4,1,7,9) -0.0027 -DE/DX = 0.0 ! ! D5 D(8,1,7,2) -0.0027 -DE/DX = 0.0 ! ! D6 D(8,1,7,9) -180.0014 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -179.9947 -DE/DX = 0.0 ! ! D8 D(4,1,8,13) -0.0012 -DE/DX = 0.0 ! ! D9 D(7,1,8,3) 0.0042 -DE/DX = 0.0 ! ! D10 D(7,1,8,13) 179.9976 -DE/DX = 0.0 ! ! D11 D(5,2,3,6) -0.009 -DE/DX = 0.0 ! ! D12 D(5,2,3,8) -180.0011 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) 179.9943 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0022 -DE/DX = 0.0 ! ! D15 D(3,2,7,1) 0.0003 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 179.9989 -DE/DX = 0.0 ! ! D17 D(5,2,7,1) 180.0033 -DE/DX = 0.0 ! ! D18 D(5,2,7,9) 0.0019 -DE/DX = 0.0 ! ! D19 D(2,3,8,1) -0.004 -DE/DX = 0.0 ! ! D20 D(2,3,8,13) -179.9971 -DE/DX = 0.0 ! ! D21 D(6,3,8,1) -179.9969 -DE/DX = 0.0 ! ! D22 D(6,3,8,13) 0.0099 -DE/DX = 0.0 ! ! D23 D(1,7,9,10) 119.4114 -DE/DX = 0.0 ! ! D24 D(1,7,9,11) -119.4809 -DE/DX = 0.0 ! ! D25 D(1,7,9,12) -0.0349 -DE/DX = 0.0 ! ! D26 D(2,7,9,10) -60.587 -DE/DX = 0.0 ! ! D27 D(2,7,9,11) 60.5207 -DE/DX = 0.0 ! ! D28 D(2,7,9,12) -180.0333 -DE/DX = 0.0 ! ! D29 D(1,8,13,14) 119.5724 -DE/DX = 0.0 ! ! D30 D(1,8,13,15) -119.5743 -DE/DX = 0.0 ! ! D31 D(1,8,13,16) -0.0042 -DE/DX = 0.0 ! ! D32 D(3,8,13,14) -60.4354 -DE/DX = 0.0 ! ! D33 D(3,8,13,15) 60.418 -DE/DX = 0.0 ! ! D34 D(3,8,13,16) 179.988 -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 0.510292D+01 0.129703D+02 0.432643D+02 x -0.160834D+01 -0.408799D+01 -0.136361D+02 y -0.479435D+01 -0.121860D+02 -0.406482D+02 z -0.683546D+00 -0.173740D+01 -0.579534D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.679663D+02 0.100716D+02 0.112061D+02 aniso 0.528653D+02 0.783383D+01 0.871632D+01 xx 0.821814D+02 0.121780D+02 0.135499D+02 yx 0.560290D+01 0.830264D+00 0.923793D+00 yy 0.871215D+02 0.129101D+02 0.143644D+02 zx 0.881503D+00 0.130625D+00 0.145340D+00 zy 0.762439D+01 0.112982D+01 0.125709D+01 zz 0.345961D+02 0.512661D+01 0.570413D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -1.20649192 -0.45307447 -1.86721591 6 -1.10745756 -0.42532975 2.38185188 6 1.23080395 0.24855096 1.53426963 1 -1.71627559 -0.59969411 -3.91189390 1 -1.82535979 -0.63262783 4.26931710 1 2.91698806 0.73435518 2.55420534 7 -2.59953346 -0.85483440 0.23230262 7 1.13011682 0.22014078 -1.10865087 6 -5.28491023 -1.62861001 0.21274554 1 -5.49138911 -3.44972907 1.16174392 1 -6.42830677 -0.19796600 1.16436545 1 -5.88350410 -1.79951184 -1.75210078 6 3.21535586 0.82122059 -2.90328855 1 3.83378599 2.76476501 -2.59046538 1 4.77319131 -0.49529471 -2.59075401 1 2.43052450 0.59513740 -4.81772545 17 -0.99475081 -0.39231621 -7.67444021 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.510292D+01 0.129703D+02 0.432643D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.510292D+01 0.129703D+02 0.432643D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.679663D+02 0.100716D+02 0.112061D+02 aniso 0.528653D+02 0.783383D+01 0.871632D+01 xx 0.758694D+02 0.112427D+02 0.125092D+02 yx 0.122070D+02 0.180890D+01 0.201267D+01 yy 0.370295D+02 0.548721D+01 0.610535D+01 zx -0.263446D+01 -0.390386D+00 -0.434363D+00 zy -0.762174D+00 -0.112943D+00 -0.125665D+00 zz 0.910001D+02 0.134848D+02 0.150039D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-06-S|Freq|RB3LYP|3-21G|C5H9Cl1N2|HAMILTISLA|01-May-202 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ||ion pair c optimisation||0,1|C,-0.3337015234,1.1481839805,0.10832408 02|C,-0.9907386025,-0.9812985701,-0.195591843|C,0.372707624,-0.9620311 716,-0.1904629567|H,-0.2590716884,2.2523905312,0.2653886504|H,-1.68080 56378,-1.7961941042,-0.3127113447|H,1.0838514701,-1.7590918995,-0.3024 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THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 32.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 15:35:25 2026.