Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Oct-2014 ****************************************** %chk=H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_6 31G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- NMe3CH2CN Optimisation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.19701 -1.08731 -2.89082 C -2.66701 -1.08729 -2.89351 H -3.02528 -1.59225 -2.02084 H -3.02366 -0.07848 -2.89351 H -3.02208 -1.59112 -3.76814 C -0.70481 -0.39358 -4.08973 H -1.06147 0.61523 -4.08973 H 0.36519 -0.39359 -4.08777 H -1.05988 -0.89741 -4.96436 C -0.7092 -0.39513 -1.68923 H 0.3608 -0.39514 -1.68728 H -1.06747 -0.90009 -0.81656 C -1.22252 1.0568 -1.68923 N -1.60471 2.13783 -1.68923 C -0.70703 -2.47325 -2.89082 H 0.23555 -2.51831 -2.38642 H -1.41183 -3.10072 -2.38642 H -0.58814 -2.80952 -3.89963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,15) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.54 estimate D2E/DX2 ! ! R14 R(13,14) 1.1466 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! R16 R(15,17) 1.07 estimate D2E/DX2 ! ! R17 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4713 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,15,16) 109.4712 estimate D2E/DX2 ! ! A26 A(1,15,17) 109.4712 estimate D2E/DX2 ! ! A27 A(1,15,18) 109.4712 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A29 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A31 L(10,13,14,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(10,13,14,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,4) -180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9999 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9999 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0001 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0001 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9999 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9999 estimate D2E/DX2 ! ! D16 D(15,1,6,7) 179.9999 estimate D2E/DX2 ! ! D17 D(15,1,6,8) -60.0001 estimate D2E/DX2 ! ! D18 D(15,1,6,9) 59.9999 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.9999 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 60.0001 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -59.9999 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -59.9999 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -179.9999 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0001 estimate D2E/DX2 ! ! D25 D(15,1,10,11) 60.0001 estimate D2E/DX2 ! ! D26 D(15,1,10,12) -59.9999 estimate D2E/DX2 ! ! D27 D(15,1,10,13) -179.9999 estimate D2E/DX2 ! ! D28 D(2,1,15,16) -150.1111 estimate D2E/DX2 ! ! D29 D(2,1,15,17) -30.1111 estimate D2E/DX2 ! ! D30 D(2,1,15,18) 89.8889 estimate D2E/DX2 ! ! D31 D(6,1,15,16) 89.8889 estimate D2E/DX2 ! ! D32 D(6,1,15,17) -150.1111 estimate D2E/DX2 ! ! D33 D(6,1,15,18) -30.1111 estimate D2E/DX2 ! ! D34 D(10,1,15,16) -30.1111 estimate D2E/DX2 ! ! D35 D(10,1,15,17) 89.8889 estimate D2E/DX2 ! ! D36 D(10,1,15,18) -150.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.197012 -1.087310 -2.890824 2 6 0 -2.667010 -1.087291 -2.893511 3 1 0 -3.025279 -1.592254 -2.020839 4 1 0 -3.023663 -0.078481 -2.893511 5 1 0 -3.022085 -1.591125 -3.768139 6 6 0 -0.704810 -0.393577 -4.089728 7 1 0 -1.061466 0.615233 -4.089728 8 1 0 0.365188 -0.393589 -4.087770 9 1 0 -1.059884 -0.897411 -4.964355 10 6 0 -0.709199 -0.395128 -1.689232 11 1 0 0.360799 -0.395141 -1.687277 12 1 0 -1.067467 -0.900092 -0.816560 13 6 0 -1.222517 1.056803 -1.689231 14 7 0 -1.604705 2.137832 -1.689230 15 6 0 -0.707029 -2.473246 -2.890824 16 1 0 0.235545 -2.518309 -2.386421 17 1 0 -1.411835 -3.100723 -2.386421 18 1 0 -0.588145 -2.809516 -3.899629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331921 2.628174 2.628174 7 H 2.086720 2.628173 3.606918 2.400498 2.969084 8 H 2.086720 3.331921 4.147802 3.606918 3.606920 9 H 2.086720 2.628175 3.606920 2.969086 2.400501 10 C 1.470000 2.400500 2.628174 2.628174 3.331921 11 H 2.086720 3.331921 3.606919 3.606919 4.147803 12 H 2.086720 2.628175 2.400501 2.969087 3.606920 13 C 2.457987 2.852015 3.221400 2.446076 3.817306 14 N 3.465773 3.602805 4.005189 2.894094 4.498438 15 C 1.470000 2.400500 2.628174 3.331921 2.628174 16 H 2.086720 3.275634 3.409428 4.102724 3.658001 17 H 2.086720 2.426213 2.238823 3.462525 2.604023 18 H 2.086720 2.880974 3.309260 3.795073 2.725038 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628175 2.628173 3.331921 0.000000 11 H 2.628173 2.969085 2.400498 3.606918 1.070000 12 H 3.331921 3.606920 3.606918 4.147803 1.070000 13 C 2.852018 2.446080 3.221403 3.817308 1.540000 14 N 3.602808 2.894099 4.005193 4.498442 2.686600 15 C 2.400500 3.331921 2.628175 2.628174 2.400500 16 H 2.880974 3.795073 2.725038 3.309259 2.426213 17 H 3.275634 4.102724 3.658001 3.409428 2.880974 18 H 2.426213 3.462524 2.604024 2.238822 3.275634 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.148263 2.148263 0.000000 14 N 3.206113 3.206113 1.146600 0.000000 15 C 2.628175 2.628174 3.764412 4.848885 0.000000 16 H 2.238824 2.604022 3.923448 5.054923 1.070000 17 H 3.309261 2.725037 4.219827 5.288264 1.070000 18 H 3.409429 3.658000 4.498523 5.513212 1.070000 16 17 18 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.669497 -0.008879 0.000000 2 6 0 0.534145 -0.846723 1.200249 3 1 0 0.632665 -0.236866 2.073901 4 1 0 -0.426845 -1.317253 1.200246 5 1 0 1.298095 -1.595911 1.200249 6 6 0 0.534149 -0.846721 -1.200251 7 1 0 -0.426840 -1.317252 -1.200252 8 1 0 0.632669 -0.236861 -2.073901 9 1 0 1.298100 -1.595906 -1.200252 10 6 0 -0.380041 1.020377 0.000000 11 1 0 -0.281520 1.630235 -0.873652 12 1 0 -0.281521 1.630236 0.873651 13 6 0 -1.763148 0.343166 0.000000 14 7 0 -2.792934 -0.161048 0.000000 15 6 0 1.989736 0.637549 0.000003 16 1 0 1.926312 1.578158 -0.506092 17 1 0 2.309205 0.796148 1.008807 18 1 0 2.694682 0.008871 -0.502705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7800028 1.7964621 1.7871162 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 321.7685524670 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.20D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=85137727. 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) = -306.378331886 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0079 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.67070 -14.51175 -10.47408 -10.42377 -10.41830 Alpha occ. eigenvalues -- -10.41827 -10.40348 -1.24824 -1.08209 -0.97974 Alpha occ. eigenvalues -- -0.95762 -0.95567 -0.84091 -0.74966 -0.74043 Alpha occ. eigenvalues -- -0.73249 -0.67518 -0.66409 -0.62755 -0.61499 Alpha occ. eigenvalues -- -0.60614 -0.59780 -0.59678 -0.59328 -0.52364 Alpha occ. eigenvalues -- -0.51231 -0.50591 Alpha virt. eigenvalues -- -0.16880 -0.13450 -0.11660 -0.07505 -0.07307 Alpha virt. eigenvalues -- -0.06734 -0.05231 -0.03779 -0.03629 -0.03296 Alpha virt. eigenvalues -- -0.02533 -0.02142 -0.01754 -0.00160 0.01730 Alpha virt. eigenvalues -- 0.03172 0.04630 0.05369 0.18611 0.27531 Alpha virt. eigenvalues -- 0.28853 0.29859 0.30701 0.35263 0.38063 Alpha virt. eigenvalues -- 0.39083 0.41737 0.44513 0.47394 0.49149 Alpha virt. eigenvalues -- 0.51597 0.52947 0.54008 0.57568 0.59725 Alpha virt. eigenvalues -- 0.60797 0.61818 0.63591 0.65371 0.66941 Alpha virt. eigenvalues -- 0.67349 0.68203 0.70170 0.72401 0.72799 Alpha virt. eigenvalues -- 0.73267 0.76342 0.78377 0.79871 0.79970 Alpha virt. eigenvalues -- 0.81704 0.83161 0.97294 1.01018 1.12358 Alpha virt. eigenvalues -- 1.20572 1.22598 1.27495 1.28878 1.31653 Alpha virt. eigenvalues -- 1.34552 1.35168 1.38500 1.47972 1.51561 Alpha virt. eigenvalues -- 1.57726 1.59847 1.61247 1.63848 1.64983 Alpha virt. eigenvalues -- 1.67227 1.69771 1.71899 1.73399 1.75710 Alpha virt. eigenvalues -- 1.79494 1.83441 1.83852 1.84468 1.85573 Alpha virt. eigenvalues -- 1.88893 1.90357 1.90907 1.91369 1.92345 Alpha virt. eigenvalues -- 1.93775 1.96129 1.97634 1.98949 2.08334 Alpha virt. eigenvalues -- 2.13539 2.14978 2.20384 2.22964 2.23624 Alpha virt. eigenvalues -- 2.30749 2.41110 2.42333 2.45030 2.45800 Alpha virt. eigenvalues -- 2.46525 2.51215 2.52967 2.54214 2.54756 Alpha virt. eigenvalues -- 2.62307 2.67915 2.69167 2.69405 2.75322 Alpha virt. eigenvalues -- 2.75589 2.80603 2.81105 2.84561 2.97345 Alpha virt. eigenvalues -- 3.04126 3.07769 3.08419 3.18120 3.22940 Alpha virt. eigenvalues -- 3.23460 3.26199 3.26648 3.27706 3.34073 Alpha virt. eigenvalues -- 3.36311 3.93202 4.01606 4.07716 4.32048 Alpha virt. eigenvalues -- 4.33684 4.33828 4.53856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.795511 0.245979 -0.030867 -0.030033 -0.029588 0.245453 2 C 0.245979 4.959810 0.392374 0.391536 0.393969 -0.050166 3 H -0.030867 0.392374 0.495769 -0.021842 -0.023161 0.004393 4 H -0.030033 0.391536 -0.021842 0.465386 -0.020500 -0.003348 5 H -0.029588 0.393969 -0.023161 -0.020500 0.487137 -0.003955 6 C 0.245453 -0.050166 0.004393 -0.003348 -0.003955 4.960249 7 H -0.029953 -0.003981 0.000083 0.002658 -0.000421 0.391513 8 H -0.032068 0.004505 -0.000250 0.000050 0.000058 0.392760 9 H -0.028229 -0.003630 0.000056 -0.000450 0.003614 0.393585 10 C 0.237750 -0.050614 -0.001209 -0.008392 0.004810 -0.050010 11 H -0.031316 0.004287 0.000036 0.000173 -0.000197 -0.003222 12 H -0.032449 -0.003441 0.003509 -0.000347 -0.000042 0.004396 13 C -0.038336 -0.009117 -0.001496 0.012578 0.000241 -0.010366 14 N -0.000536 -0.002515 -0.000020 0.002881 0.000040 -0.002543 15 C 0.232284 -0.046517 -0.005625 0.004403 -0.002003 -0.046379 16 H -0.032412 0.003972 0.000118 -0.000229 0.000070 -0.001353 17 H -0.031135 -0.002841 0.003425 0.000348 -0.001066 0.003841 18 H -0.029974 -0.001622 -0.000048 -0.000174 0.001277 -0.002850 7 8 9 10 11 12 1 N -0.029953 -0.032068 -0.028229 0.237750 -0.031316 -0.032449 2 C -0.003981 0.004505 -0.003630 -0.050614 0.004287 -0.003441 3 H 0.000083 -0.000250 0.000056 -0.001209 0.000036 0.003509 4 H 0.002658 0.000050 -0.000450 -0.008392 0.000173 -0.000347 5 H -0.000421 0.000058 0.003614 0.004810 -0.000197 -0.000042 6 C 0.391513 0.392760 0.393585 -0.050010 -0.003222 0.004396 7 H 0.465079 -0.022195 -0.020171 -0.007847 -0.000392 0.000141 8 H -0.022195 0.495378 -0.023195 -0.001513 0.003502 0.000039 9 H -0.020171 -0.023195 0.487799 0.004704 -0.000034 -0.000196 10 C -0.007847 -0.001513 0.004704 5.031910 0.390949 0.392012 11 H -0.000392 0.003502 -0.000034 0.390949 0.464133 -0.021129 12 H 0.000141 0.000039 -0.000196 0.392012 -0.021129 0.463728 13 C 0.012780 -0.001471 0.000259 0.261476 -0.026426 -0.027736 14 N 0.002905 -0.000018 0.000039 -0.066492 -0.000134 -0.000212 15 C 0.004384 -0.001796 -0.006131 -0.047164 -0.004722 -0.001127 16 H -0.000145 0.001487 -0.000060 -0.001250 0.003409 -0.001014 17 H -0.000238 0.000035 0.000119 -0.001836 -0.000117 0.001542 18 H 0.000324 -0.001050 0.003239 0.003516 0.000061 -0.000022 13 14 15 16 17 18 1 N -0.038336 -0.000536 0.232284 -0.032412 -0.031135 -0.029974 2 C -0.009117 -0.002515 -0.046517 0.003972 -0.002841 -0.001622 3 H -0.001496 -0.000020 -0.005625 0.000118 0.003425 -0.000048 4 H 0.012578 0.002881 0.004403 -0.000229 0.000348 -0.000174 5 H 0.000241 0.000040 -0.002003 0.000070 -0.001066 0.001277 6 C -0.010366 -0.002543 -0.046379 -0.001353 0.003841 -0.002850 7 H 0.012780 0.002905 0.004384 -0.000145 -0.000238 0.000324 8 H -0.001471 -0.000018 -0.001796 0.001487 0.000035 -0.001050 9 H 0.000259 0.000039 -0.006131 -0.000060 0.000119 0.003239 10 C 0.261476 -0.066492 -0.047164 -0.001250 -0.001836 0.003516 11 H -0.026426 -0.000134 -0.004722 0.003409 -0.000117 0.000061 12 H -0.027736 -0.000212 -0.001127 -0.001014 0.001542 -0.000022 13 C 4.694872 0.792232 0.004791 0.000619 -0.000178 -0.000241 14 N 0.792232 6.665183 -0.000061 0.000002 0.000001 0.000000 15 C 0.004791 -0.000061 4.935905 0.392555 0.395523 0.396813 16 H 0.000619 0.000002 0.392555 0.491739 -0.022117 -0.021391 17 H -0.000178 0.000001 0.395523 -0.022117 0.484314 -0.021153 18 H -0.000241 0.000000 0.396813 -0.021391 -0.021153 0.478761 Mulliken charges: 1 1 N -0.380081 2 C -0.221986 3 H 0.184752 4 H 0.205303 5 H 0.189716 6 C -0.221998 7 H 0.205478 8 H 0.185745 9 H 0.188682 10 C -0.090799 11 H 0.221136 12 H 0.222349 13 C 0.335519 14 N -0.390752 15 C -0.205132 16 H 0.186000 17 H 0.191533 18 H 0.194536 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.380081 2 C 0.357785 6 C 0.357907 10 C 0.352686 13 C 0.335519 14 N -0.390752 15 C 0.366936 Electronic spatial extent (au): = 779.4589 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7655 Y= 1.0072 Z= -0.0002 Tot= 5.8528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9932 YY= -33.9074 ZZ= -34.7865 XY= -1.6544 XZ= -0.0159 YZ= 0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4309 YY= 2.6550 ZZ= 1.7759 XY= -1.6544 XZ= -0.0159 YZ= 0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4048 YYY= 1.8745 ZZZ= 0.7607 XYY= 5.1582 XXY= 4.9519 XXZ= -0.1925 XZZ= 5.9484 YZZ= -1.6029 YYZ= -0.5844 XYZ= 0.3173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5387 YYYY= -174.8443 ZZZZ= -169.9789 XXXY= -7.2877 XXXZ= -1.2689 YYYX= -2.9858 YYYZ= -1.5346 ZZZX= 1.8608 ZZZY= 0.6806 XXYY= -125.3083 XXZZ= -129.5414 YYZZ= -54.2248 XXYZ= 1.3834 YYXZ= -0.9544 ZZXY= -0.9901 N-N= 3.217685524670D+02 E-N=-1.341943691101D+03 KE= 3.039864058052D+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 7 -0.003493744 0.001664382 -0.004525353 2 6 -0.014774365 0.000965774 -0.001960668 3 1 -0.004735266 -0.006822116 0.012138902 4 1 -0.005257576 0.013102120 -0.000788642 5 1 -0.003838298 -0.007493447 -0.012009891 6 6 0.004672390 0.007991061 -0.011751115 7 1 -0.004327050 0.013368859 -0.000502671 8 1 0.015218158 -0.000542622 0.000065491 9 1 -0.005279439 -0.007171308 -0.010956453 10 6 -0.015546718 0.054593352 0.007879194 11 1 0.015401937 0.001176912 -0.000026499 12 1 -0.005434267 -0.006983771 0.013213409 13 6 0.025804500 -0.063557287 0.006357784 14 7 -0.010853350 0.030168958 -0.000392163 15 6 0.005682099 -0.014184338 0.002980815 16 1 0.014075903 -0.001983135 0.004711974 17 1 -0.007574857 -0.008939250 0.008041154 18 1 0.000259943 -0.005354143 -0.012475269 ------------------------------------------------------------------- Cartesian Forces: Max 0.063557287 RMS 0.014997039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036464491 RMS 0.010178066 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05044 Eigenvalues --- 0.05044 0.05172 0.05172 0.05172 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06318 0.14614 0.14614 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22465 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.35740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-2.29277387D-02 EMin= 7.65814462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06549984 RMS(Int)= 0.00087767 Iteration 2 RMS(Cart)= 0.00129321 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02861 0.00000 0.07523 0.07523 2.85312 R2 2.77790 0.02876 0.00000 0.07562 0.07562 2.85352 R3 2.77790 0.03246 0.00000 0.08534 0.08534 2.86324 R4 2.77790 0.03287 0.00000 0.08642 0.08642 2.86431 R5 2.02201 0.01471 0.00000 0.03721 0.03721 2.05921 R6 2.02201 0.01411 0.00000 0.03569 0.03569 2.05770 R7 2.02201 0.01462 0.00000 0.03699 0.03699 2.05900 R8 2.02201 0.01405 0.00000 0.03554 0.03554 2.05755 R9 2.02201 0.01522 0.00000 0.03850 0.03850 2.06051 R10 2.02201 0.01408 0.00000 0.03564 0.03564 2.05764 R11 2.02201 0.01540 0.00000 0.03897 0.03897 2.06098 R12 2.02201 0.01589 0.00000 0.04021 0.04021 2.06222 R13 2.91018 -0.03646 0.00000 -0.11835 -0.11835 2.79183 R14 2.16676 0.03206 0.00000 0.02302 0.02302 2.18978 R15 2.02201 0.01470 0.00000 0.03720 0.03720 2.05921 R16 2.02201 0.01402 0.00000 0.03548 0.03548 2.05749 R17 2.02201 0.01347 0.00000 0.03409 0.03409 2.05610 A1 1.91063 -0.00171 0.00000 -0.00358 -0.00374 1.90689 A2 1.91063 0.00193 0.00000 0.01562 0.01553 1.92617 A3 1.91063 0.00068 0.00000 0.00014 0.00022 1.91085 A4 1.91063 0.00172 0.00000 0.01406 0.01397 1.92460 A5 1.91063 0.00082 0.00000 0.00064 0.00071 1.91134 A6 1.91063 -0.00344 0.00000 -0.02688 -0.02681 1.88382 A7 1.91063 -0.00014 0.00000 -0.00050 -0.00052 1.91011 A8 1.91063 0.00125 0.00000 0.00788 0.00788 1.91851 A9 1.91063 -0.00180 0.00000 -0.01116 -0.01116 1.89948 A10 1.91063 -0.00005 0.00000 0.00235 0.00233 1.91296 A11 1.91063 0.00057 0.00000 0.00108 0.00105 1.91169 A12 1.91063 0.00017 0.00000 0.00035 0.00037 1.91100 A13 1.91063 0.00129 0.00000 0.00807 0.00808 1.91871 A14 1.91063 -0.00036 0.00000 -0.00195 -0.00197 1.90867 A15 1.91063 -0.00159 0.00000 -0.00970 -0.00970 1.90093 A16 1.91063 -0.00008 0.00000 0.00162 0.00161 1.91224 A17 1.91063 0.00014 0.00000 0.00074 0.00077 1.91140 A18 1.91063 0.00059 0.00000 0.00121 0.00118 1.91181 A19 1.91063 -0.00144 0.00000 -0.00556 -0.00569 1.90494 A20 1.91063 -0.00168 0.00000 -0.00732 -0.00740 1.90323 A21 1.91063 0.01333 0.00000 0.05512 0.05498 1.96561 A22 1.91063 0.00002 0.00000 -0.00509 -0.00515 1.90548 A23 1.91063 -0.00509 0.00000 -0.01798 -0.01815 1.89249 A24 1.91063 -0.00514 0.00000 -0.01918 -0.01928 1.89135 A25 1.91063 0.00212 0.00000 0.01172 0.01168 1.92231 A26 1.91063 0.00145 0.00000 0.00859 0.00855 1.91918 A27 1.91063 0.00022 0.00000 0.00040 0.00040 1.91104 A28 1.91063 -0.00147 0.00000 -0.00645 -0.00653 1.90410 A29 1.91063 -0.00142 0.00000 -0.00906 -0.00906 1.90157 A30 1.91063 -0.00089 0.00000 -0.00519 -0.00519 1.90544 A31 3.14159 -0.00075 0.00000 -0.01027 -0.01027 3.13132 A32 3.14159 0.00053 0.00000 0.00723 0.00723 3.14882 D1 3.14159 -0.00068 0.00000 -0.00295 -0.00292 3.13867 D2 -1.04720 -0.00007 0.00000 0.00445 0.00448 -1.04272 D3 1.04720 -0.00020 0.00000 0.00286 0.00287 1.05007 D4 -1.04720 0.00156 0.00000 0.02164 0.02164 -1.02556 D5 1.04720 0.00218 0.00000 0.02904 0.02904 1.07624 D6 3.14159 0.00205 0.00000 0.02746 0.02743 -3.11416 D7 1.04720 -0.00106 0.00000 -0.00162 -0.00163 1.04556 D8 -3.14159 -0.00044 0.00000 0.00577 0.00577 -3.13582 D9 -1.04720 -0.00057 0.00000 0.00419 0.00416 -1.04304 D10 1.04720 0.00068 0.00000 0.01203 0.01199 1.05919 D11 3.14159 0.00116 0.00000 0.01776 0.01772 -3.12387 D12 -1.04720 0.00069 0.00000 0.01211 0.01210 -1.03510 D13 -1.04720 -0.00169 0.00000 -0.01352 -0.01351 -1.06071 D14 1.04720 -0.00121 0.00000 -0.00779 -0.00778 1.03941 D15 3.14159 -0.00169 0.00000 -0.01343 -0.01341 3.12818 D16 3.14159 0.00097 0.00000 0.01040 0.01040 -3.13119 D17 -1.04720 0.00145 0.00000 0.01613 0.01614 -1.03106 D18 1.04720 0.00098 0.00000 0.01048 0.01051 1.05771 D19 -3.14159 -0.00081 0.00000 -0.00609 -0.00623 3.13536 D20 1.04720 0.00108 0.00000 0.00802 0.00792 1.05512 D21 -1.04720 0.00024 0.00000 0.00224 0.00215 -1.04505 D22 -1.04720 -0.00066 0.00000 0.00770 0.00778 -1.03942 D23 -3.14159 0.00123 0.00000 0.02181 0.02193 -3.11966 D24 1.04720 0.00039 0.00000 0.01603 0.01616 1.06336 D25 1.04720 -0.00071 0.00000 0.00063 0.00061 1.04781 D26 -1.04720 0.00117 0.00000 0.01475 0.01476 -1.03243 D27 -3.14159 0.00033 0.00000 0.00897 0.00899 -3.13260 D28 -2.61993 -0.00204 0.00000 -0.04420 -0.04428 -2.66421 D29 -0.52554 -0.00167 0.00000 -0.03967 -0.03971 -0.56525 D30 1.56886 -0.00174 0.00000 -0.04053 -0.04058 1.52828 D31 1.56886 -0.00087 0.00000 -0.04029 -0.04026 1.52860 D32 -2.61993 -0.00049 0.00000 -0.03576 -0.03569 -2.65563 D33 -0.52554 -0.00057 0.00000 -0.03662 -0.03656 -0.56210 D34 -0.52554 -0.00137 0.00000 -0.04145 -0.04146 -0.56700 D35 1.56886 -0.00099 0.00000 -0.03692 -0.03690 1.53196 D36 -2.61993 -0.00106 0.00000 -0.03777 -0.03777 -2.65770 Item Value Threshold Converged? Maximum Force 0.036464 0.000450 NO RMS Force 0.010178 0.000300 NO Maximum Displacement 0.263140 0.001800 NO RMS Displacement 0.065054 0.001200 NO Predicted change in Energy=-1.238638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.210988 -1.070252 -2.905189 2 6 0 -2.720508 -1.089439 -2.927554 3 1 0 -3.090173 -1.589550 -2.032759 4 1 0 -3.104059 -0.070912 -2.961674 5 1 0 -3.052275 -1.632683 -3.811855 6 6 0 -0.703237 -0.380164 -4.148617 7 1 0 -1.066561 0.645805 -4.178381 8 1 0 0.387124 -0.381348 -4.142956 9 1 0 -1.063448 -0.919122 -5.023479 10 6 0 -0.711151 -0.354915 -1.666572 11 1 0 0.379467 -0.358163 -1.667266 12 1 0 -1.070611 -0.882211 -0.781340 13 6 0 -1.174036 1.046183 -1.593820 14 7 0 -1.542799 2.143848 -1.549982 15 6 0 -0.687840 -2.492298 -2.865987 16 1 0 0.287294 -2.520094 -2.380439 17 1 0 -1.378806 -3.127449 -2.314100 18 1 0 -0.587968 -2.870558 -3.881259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509808 0.000000 3 H 2.135917 1.089689 0.000000 4 H 2.141399 1.088887 1.780264 0.000000 5 H 2.128076 1.089573 1.780022 1.778937 0.000000 6 C 1.510016 2.462407 3.411296 2.696000 2.683317 7 H 2.141665 2.703919 3.700745 2.479003 3.044488 8 H 2.135560 3.411154 4.243145 3.698669 3.674905 9 H 2.128794 2.677267 3.674438 3.022349 2.435700 10 C 1.515161 2.483368 2.705210 2.735682 3.422833 11 H 2.137538 3.425337 3.699770 3.727325 4.242701 12 H 2.136773 2.715021 2.478913 3.089818 3.697867 13 C 2.490051 2.954879 3.288061 2.616088 3.952694 14 N 3.503872 3.706595 4.070098 3.055415 4.653683 15 C 1.515729 2.470534 2.698226 3.422043 2.687779 16 H 2.149942 3.375349 3.520522 4.223459 3.740210 17 H 2.147000 2.515944 2.317987 3.569072 2.697795 18 H 2.140554 2.937629 3.364367 3.874838 2.758616 6 7 8 9 10 6 C 0.000000 7 H 1.088808 0.000000 8 H 1.090376 1.780309 0.000000 9 H 1.088857 1.778538 1.780079 0.000000 10 C 2.482186 2.727075 2.709129 3.422172 0.000000 11 H 2.707367 3.066699 2.475810 3.696058 1.090622 12 H 3.424262 3.724881 3.698150 4.242306 1.091279 13 C 2.963631 2.617596 3.312576 3.954392 1.477374 14 N 3.718656 3.062583 4.101796 4.655829 2.636105 15 C 2.471130 3.422498 2.691153 2.696430 2.451029 16 H 2.947356 3.884383 2.773205 3.372429 2.488874 17 H 3.371858 4.220247 3.742231 3.509543 2.924380 18 H 2.507355 3.561200 2.686160 2.310595 3.353874 11 12 13 14 15 11 H 0.000000 12 H 1.778262 0.000000 13 C 2.095460 2.095120 0.000000 14 N 3.157359 3.157658 1.158782 0.000000 15 C 2.670320 2.661700 3.791523 4.894555 0.000000 16 H 2.278389 2.661519 3.933521 5.078508 1.089687 17 H 3.343481 2.735952 4.240277 5.328916 1.088775 18 H 3.485660 3.714292 4.573480 5.611668 1.088041 16 17 18 16 H 0.000000 17 H 1.774590 0.000000 18 H 1.772391 1.774093 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.670044 -0.017181 0.000089 2 6 0 0.591884 -0.898350 1.223588 3 1 0 0.642373 -0.280213 2.119567 4 1 0 -0.341829 -1.458553 1.218346 5 1 0 1.432087 -1.591956 1.211734 6 6 0 0.603883 -0.878086 -1.238707 7 1 0 -0.336987 -1.425620 -1.260434 8 1 0 0.678362 -0.244914 -2.123278 9 1 0 1.434264 -1.582260 -1.223945 10 6 0 -0.463139 0.988606 0.001524 11 1 0 -0.384104 1.617749 -0.885826 12 1 0 -0.383327 1.613748 0.892432 13 6 0 -1.793392 0.345908 0.001463 14 7 0 -2.830446 -0.171094 -0.000178 15 6 0 1.976362 0.751451 0.013251 16 1 0 1.865126 1.689684 -0.529670 17 1 0 2.270865 0.966319 1.039180 18 1 0 2.752387 0.156760 -0.464202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914001 1.7380163 1.7197984 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.3930142506 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.003098 0.001310 -0.014550 Ang= -1.71 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.390409875 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0099 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 7 -0.000473419 -0.001463996 -0.001728784 2 6 -0.005284133 -0.000158848 -0.000572676 3 1 0.001196887 -0.000271113 0.000970808 4 1 0.001692900 0.001524686 -0.000160694 5 1 0.001416704 -0.000800602 -0.000600069 6 6 0.003580198 0.003054648 -0.003335757 7 1 -0.001005065 0.000636951 0.002021553 8 1 0.000452257 -0.000937866 0.001111933 9 1 -0.001064845 -0.001249781 0.000578985 10 6 -0.003575725 0.016331828 0.006468197 11 1 0.001553882 -0.002778834 -0.001466766 12 1 0.000127081 -0.003895127 -0.000250176 13 6 0.001531941 -0.010517098 -0.003309162 14 7 -0.000584087 0.001852924 0.000145282 15 6 0.002306372 -0.005685773 0.000707753 16 1 0.001032191 0.002113532 -0.001064134 17 1 -0.000986604 0.001487532 0.001874976 18 1 -0.001916535 0.000756936 -0.001391269 ------------------------------------------------------------------- Cartesian Forces: Max 0.016331828 RMS 0.003395869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008668574 RMS 0.001697323 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.24D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.5025D-01 Trust test= 9.75D-01 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00766 0.00766 0.00767 0.05037 Eigenvalues --- 0.05044 0.05060 0.05208 0.05310 0.05741 Eigenvalues --- 0.05963 0.06025 0.06026 0.06030 0.06126 Eigenvalues --- 0.06131 0.06316 0.14451 0.14810 0.15697 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16101 Eigenvalues --- 0.22896 0.26991 0.35737 0.35740 0.35740 Eigenvalues --- 0.36517 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38529 1.36564 RFO step: Lambda=-2.34673464D-03 EMin= 7.62794675D-03 Quartic linear search produced a step of 0.08237. Iteration 1 RMS(Cart)= 0.04378305 RMS(Int)= 0.00183562 Iteration 2 RMS(Cart)= 0.00188566 RMS(Int)= 0.00008768 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00008764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85312 0.00098 0.00620 0.00139 0.00759 2.86071 R2 2.85352 0.00104 0.00623 0.00155 0.00778 2.86130 R3 2.86324 0.00145 0.00703 0.00260 0.00963 2.87287 R4 2.86431 0.00140 0.00712 0.00242 0.00954 2.87385 R5 2.05921 0.00052 0.00306 0.00072 0.00379 2.06300 R6 2.05770 0.00083 0.00294 0.00167 0.00461 2.06231 R7 2.05900 0.00046 0.00305 0.00055 0.00360 2.06259 R8 2.05755 0.00088 0.00293 0.00180 0.00473 2.06228 R9 2.06051 0.00046 0.00317 0.00053 0.00370 2.06422 R10 2.05764 0.00051 0.00294 0.00073 0.00366 2.06130 R11 2.06098 0.00156 0.00321 0.00370 0.00691 2.06789 R12 2.06222 0.00164 0.00331 0.00389 0.00720 2.06942 R13 2.79183 -0.00867 -0.00975 -0.03003 -0.03978 2.75205 R14 2.18978 0.00195 0.00190 0.00107 0.00297 2.19275 R15 2.05921 0.00040 0.00306 0.00038 0.00344 2.06265 R16 2.05749 0.00071 0.00292 0.00131 0.00424 2.06172 R17 2.05610 0.00086 0.00281 0.00177 0.00458 2.06068 A1 1.90689 0.00047 -0.00031 0.00264 0.00226 1.90915 A2 1.92617 -0.00055 0.00128 -0.00886 -0.00759 1.91857 A3 1.91085 -0.00003 0.00002 0.00366 0.00367 1.91452 A4 1.92460 -0.00060 0.00115 -0.00843 -0.00730 1.91730 A5 1.91134 0.00016 0.00006 0.00581 0.00587 1.91721 A6 1.88382 0.00055 -0.00221 0.00536 0.00318 1.88700 A7 1.91011 -0.00133 -0.00004 -0.00874 -0.00885 1.90126 A8 1.91851 -0.00245 0.00065 -0.01677 -0.01621 1.90230 A9 1.89948 -0.00160 -0.00092 -0.01013 -0.01112 1.88836 A10 1.91296 0.00185 0.00019 0.01166 0.01176 1.92473 A11 1.91169 0.00152 0.00009 0.01079 0.01083 1.92252 A12 1.91100 0.00200 0.00003 0.01311 0.01304 1.92404 A13 1.91871 -0.00248 0.00067 -0.01707 -0.01650 1.90221 A14 1.90867 -0.00126 -0.00016 -0.00823 -0.00845 1.90021 A15 1.90093 -0.00164 -0.00080 -0.01040 -0.01127 1.88966 A16 1.91224 0.00182 0.00013 0.01150 0.01154 1.92379 A17 1.91140 0.00203 0.00006 0.01319 0.01314 1.92454 A18 1.91181 0.00153 0.00010 0.01094 0.01099 1.92280 A19 1.90494 -0.00248 -0.00047 -0.02001 -0.02075 1.88419 A20 1.90323 -0.00252 -0.00061 -0.02011 -0.02099 1.88224 A21 1.96561 -0.00468 0.00453 -0.01988 -0.01543 1.95018 A22 1.90548 0.00147 -0.00042 0.00034 -0.00059 1.90489 A23 1.89249 0.00420 -0.00149 0.03006 0.02848 1.92097 A24 1.89135 0.00423 -0.00159 0.03056 0.02889 1.92025 A25 1.92231 -0.00191 0.00096 -0.01283 -0.01195 1.91036 A26 1.91918 -0.00215 0.00070 -0.01438 -0.01376 1.90542 A27 1.91104 -0.00177 0.00003 -0.01199 -0.01204 1.89900 A28 1.90410 0.00213 -0.00054 0.01471 0.01409 1.91819 A29 1.90157 0.00184 -0.00075 0.01225 0.01142 1.91299 A30 1.90544 0.00195 -0.00043 0.01280 0.01228 1.91772 A31 3.13132 0.00015 -0.00085 0.00330 0.00245 3.13378 A32 3.14882 -0.00009 0.00060 -0.00200 -0.00140 3.14742 D1 3.13867 0.00063 -0.00024 0.02592 0.02567 -3.11884 D2 -1.04272 0.00055 0.00037 0.02436 0.02474 -1.01798 D3 1.05007 0.00053 0.00024 0.02407 0.02433 1.07440 D4 -1.02556 -0.00015 0.00178 0.01153 0.01330 -1.01226 D5 1.07624 -0.00023 0.00239 0.00998 0.01236 1.08860 D6 -3.11416 -0.00026 0.00226 0.00968 0.01195 -3.10221 D7 1.04556 0.00017 -0.00013 0.01499 0.01484 1.06040 D8 -3.13582 0.00009 0.00048 0.01344 0.01390 -3.12192 D9 -1.04304 0.00007 0.00034 0.01314 0.01349 -1.02954 D10 1.05919 -0.00018 0.00099 0.01083 0.01181 1.07100 D11 -3.12387 -0.00026 0.00146 0.00926 0.01072 -3.11315 D12 -1.03510 -0.00014 0.00100 0.01143 0.01240 -1.02270 D13 -1.06071 0.00058 -0.00111 0.02547 0.02436 -1.03635 D14 1.03941 0.00050 -0.00064 0.02390 0.02327 1.06268 D15 3.12818 0.00061 -0.00110 0.02607 0.02495 -3.13005 D16 -3.13119 0.00017 0.00086 0.02043 0.02130 -3.10989 D17 -1.03106 0.00009 0.00133 0.01886 0.02021 -1.01085 D18 1.05771 0.00021 0.00087 0.02103 0.02189 1.07960 D19 3.13536 -0.00033 -0.00051 0.01316 0.01274 -3.13508 D20 1.05512 0.00084 0.00065 0.03642 0.03692 1.09204 D21 -1.04505 0.00024 0.00018 0.02447 0.02462 -1.02043 D22 -1.03942 -0.00049 0.00064 0.00520 0.00599 -1.03343 D23 -3.11966 0.00068 0.00181 0.02845 0.03017 -3.08950 D24 1.06336 0.00008 0.00133 0.01651 0.01787 1.08122 D25 1.04781 -0.00031 0.00005 0.01061 0.01078 1.05860 D26 -1.03243 0.00085 0.00122 0.03386 0.03496 -0.99747 D27 -3.13260 0.00025 0.00074 0.02192 0.02266 -3.10994 D28 -2.66421 -0.00068 -0.00365 -0.09975 -0.10340 -2.76761 D29 -0.56525 -0.00062 -0.00327 -0.09880 -0.10208 -0.66732 D30 1.52828 -0.00066 -0.00334 -0.09940 -0.10275 1.42553 D31 1.52860 -0.00134 -0.00332 -0.10876 -0.11207 1.41653 D32 -2.65563 -0.00127 -0.00294 -0.10781 -0.11074 -2.76637 D33 -0.56210 -0.00131 -0.00301 -0.10842 -0.11142 -0.67352 D34 -0.56700 -0.00103 -0.00342 -0.10513 -0.10855 -0.67556 D35 1.53196 -0.00097 -0.00304 -0.10419 -0.10723 1.42473 D36 -2.65770 -0.00100 -0.00311 -0.10479 -0.10790 -2.76560 Item Value Threshold Converged? Maximum Force 0.008669 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.191719 0.001800 NO RMS Displacement 0.043871 0.001200 NO Predicted change in Energy=-1.313785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.207008 -1.070660 -2.906626 2 6 0 -2.720551 -1.078322 -2.934676 3 1 0 -3.089195 -1.562857 -2.028519 4 1 0 -3.080055 -0.049205 -2.986331 5 1 0 -3.042266 -1.635379 -3.816441 6 6 0 -0.684929 -0.371853 -4.144248 7 1 0 -1.038848 0.660475 -4.145081 8 1 0 0.407031 -0.396680 -4.129943 9 1 0 -1.061703 -0.901190 -5.020420 10 6 0 -0.715522 -0.350696 -1.661122 11 1 0 0.378618 -0.358173 -1.676780 12 1 0 -1.066012 -0.912139 -0.788680 13 6 0 -1.204974 1.019628 -1.601769 14 7 0 -1.598860 2.110464 -1.564989 15 6 0 -0.687997 -2.499457 -2.862735 16 1 0 0.329417 -2.504700 -2.467474 17 1 0 -1.338298 -3.097381 -2.222492 18 1 0 -0.689421 -2.905196 -3.874905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513822 0.000000 3 H 2.134469 1.091692 0.000000 4 H 2.134954 1.091326 1.791265 0.000000 5 H 2.124815 1.091478 1.790008 1.790659 0.000000 6 C 1.514135 2.471016 3.416913 2.679832 2.694623 7 H 2.135153 2.704926 3.691472 2.452116 3.064740 8 H 2.134450 3.416880 4.242588 3.686239 3.678357 9 H 2.125548 2.670858 3.674234 2.989505 2.431302 10 C 1.520259 2.484254 2.690471 2.727287 3.421922 11 H 2.129407 3.421369 3.687914 3.711173 4.232240 12 H 2.128546 2.714851 2.460468 3.103336 3.687275 13 C 2.464136 2.911187 3.225156 2.564244 3.915288 14 N 3.474635 3.647272 3.991146 2.979652 4.602586 15 C 1.520776 2.481144 2.709038 3.426508 2.683052 16 H 2.147074 3.399285 3.573046 4.233576 3.734123 17 H 2.143099 2.548417 2.336243 3.592846 2.753476 18 H 2.137985 2.889115 3.312088 3.829018 2.674272 6 7 8 9 10 6 C 0.000000 7 H 1.091312 0.000000 8 H 1.092336 1.791193 0.000000 9 H 1.090795 1.790402 1.790156 0.000000 10 C 2.483404 2.701307 2.712438 3.421661 0.000000 11 H 2.686953 3.023139 2.453631 3.680940 1.094278 12 H 3.420083 3.706654 3.687763 4.231756 1.095088 13 C 2.944633 2.573912 3.316045 3.923932 1.456322 14 N 3.694556 3.012135 4.109545 4.615040 2.616646 15 C 2.483744 3.428219 2.688229 2.711036 2.462074 16 H 2.896464 3.834690 2.685811 3.320240 2.526229 17 H 3.398314 4.231726 3.738761 3.567655 2.871805 18 H 2.547625 3.592924 2.749528 2.338127 3.380382 11 12 13 14 15 11 H 0.000000 12 H 1.783972 0.000000 13 C 2.100411 2.100512 0.000000 14 N 3.164978 3.165867 1.160354 0.000000 15 C 2.670067 2.638973 3.773760 4.874955 0.000000 16 H 2.288055 2.702188 3.940139 5.082565 1.091508 17 H 3.278546 2.627782 4.165674 5.255650 1.091016 18 H 3.529842 3.693086 4.564777 5.596395 1.090465 16 17 18 16 H 0.000000 17 H 1.786774 0.000000 18 H 1.783056 1.785622 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.666694 -0.019561 -0.000337 2 6 0 0.552310 -0.894581 1.229668 3 1 0 0.578741 -0.261371 2.118566 4 1 0 -0.387979 -1.446837 1.186497 5 1 0 1.396564 -1.586335 1.235523 6 6 0 0.598750 -0.885014 -1.240892 7 1 0 -0.365217 -1.396041 -1.264987 8 1 0 0.711196 -0.249155 -2.121936 9 1 0 1.410766 -1.611934 -1.195603 10 6 0 -0.462105 0.998607 -0.018659 11 1 0 -0.352614 1.607470 -0.921289 12 1 0 -0.350446 1.639301 0.862398 13 6 0 -1.768712 0.355588 -0.005218 14 7 0 -2.804820 -0.166730 0.003903 15 6 0 1.985556 0.737047 0.029805 16 1 0 1.914338 1.617481 -0.611407 17 1 0 2.200999 1.040836 1.055286 18 1 0 2.775743 0.080747 -0.336239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830998 1.7579483 1.7405494 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9255693583 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004391 0.003652 0.003834 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.392019676 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0099 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 7 -0.000013938 -0.002206791 -0.001452659 2 6 -0.001215309 -0.000473354 -0.001573528 3 1 0.000379832 0.000519549 -0.000743423 4 1 0.000270727 -0.001169873 -0.000107151 5 1 0.000187335 0.000315296 0.000944534 6 6 0.001437521 0.000409254 -0.000430848 7 1 0.000431378 -0.000969517 0.000002187 8 1 -0.001073219 -0.000258938 -0.000072555 9 1 0.000264254 0.000600807 0.000631330 10 6 0.000554390 -0.001051733 0.002814950 11 1 -0.000626324 -0.000526728 0.000323452 12 1 0.001088024 -0.000178846 -0.000571981 13 6 -0.001276034 0.004665167 0.000822278 14 7 0.000500399 -0.001705892 -0.000274452 15 6 0.000021221 -0.000161034 -0.000017309 16 1 -0.000321223 0.000789371 -0.001586854 17 1 0.000887849 0.001121551 0.000578814 18 1 -0.001496882 0.000281711 0.000713217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665167 RMS 0.001119218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198096 RMS 0.000770277 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-03 DEPred=-1.31D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 8.4853D-01 1.0536D+00 Trust test= 1.23D+00 RLast= 3.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00766 0.00766 0.00769 0.05041 Eigenvalues --- 0.05044 0.05148 0.05271 0.05318 0.05884 Eigenvalues --- 0.06089 0.06155 0.06160 0.06166 0.06238 Eigenvalues --- 0.06244 0.06397 0.14472 0.14787 0.15738 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16846 Eigenvalues --- 0.24206 0.30597 0.35732 0.35740 0.36269 Eigenvalues --- 0.36643 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37606 0.43074 1.37808 RFO step: Lambda=-1.17674623D-03 EMin= 4.07593131D-03 Quartic linear search produced a step of 0.42214. Iteration 1 RMS(Cart)= 0.06039861 RMS(Int)= 0.00414506 Iteration 2 RMS(Cart)= 0.00426981 RMS(Int)= 0.00007537 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00007432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86071 0.00041 0.00320 0.00384 0.00705 2.86776 R2 2.86130 0.00016 0.00329 0.00295 0.00623 2.86753 R3 2.87287 0.00320 0.00407 0.01429 0.01835 2.89123 R4 2.87385 -0.00223 0.00403 -0.00536 -0.00134 2.87252 R5 2.06300 -0.00098 0.00160 -0.00223 -0.00063 2.06237 R6 2.06231 -0.00119 0.00195 -0.00301 -0.00106 2.06125 R7 2.06259 -0.00098 0.00152 -0.00225 -0.00073 2.06186 R8 2.06228 -0.00106 0.00200 -0.00256 -0.00056 2.06172 R9 2.06422 -0.00107 0.00156 -0.00251 -0.00095 2.06327 R10 2.06130 -0.00089 0.00155 -0.00198 -0.00044 2.06087 R11 2.06789 -0.00063 0.00292 -0.00094 0.00198 2.06986 R12 2.06942 -0.00071 0.00304 -0.00120 0.00184 2.07126 R13 2.75205 0.00307 -0.01679 0.00998 -0.00682 2.74523 R14 2.19275 -0.00178 0.00125 -0.00099 0.00026 2.19301 R15 2.06265 -0.00088 0.00145 -0.00189 -0.00044 2.06221 R16 2.06172 -0.00080 0.00179 -0.00168 0.00010 2.06183 R17 2.06068 -0.00077 0.00193 -0.00159 0.00035 2.06102 A1 1.90915 0.00013 0.00095 0.00266 0.00357 1.91271 A2 1.91857 0.00033 -0.00321 0.00785 0.00463 1.92320 A3 1.91452 -0.00030 0.00155 -0.00621 -0.00466 1.90986 A4 1.91730 0.00011 -0.00308 0.00493 0.00182 1.91912 A5 1.91721 -0.00019 0.00248 -0.00609 -0.00361 1.91360 A6 1.88700 -0.00007 0.00134 -0.00324 -0.00188 1.88512 A7 1.90126 -0.00016 -0.00374 -0.00162 -0.00540 1.89587 A8 1.90230 0.00021 -0.00684 0.00226 -0.00463 1.89766 A9 1.88836 0.00014 -0.00469 0.00067 -0.00407 1.88428 A10 1.92473 -0.00002 0.00497 0.00000 0.00491 1.92964 A11 1.92252 -0.00006 0.00457 -0.00119 0.00335 1.92586 A12 1.92404 -0.00010 0.00550 -0.00009 0.00536 1.92940 A13 1.90221 0.00008 -0.00696 0.00114 -0.00588 1.89633 A14 1.90021 -0.00018 -0.00357 -0.00164 -0.00525 1.89496 A15 1.88966 0.00020 -0.00476 0.00108 -0.00372 1.88594 A16 1.92379 0.00008 0.00487 0.00104 0.00586 1.92965 A17 1.92454 -0.00011 0.00555 -0.00059 0.00490 1.92944 A18 1.92280 -0.00006 0.00464 -0.00103 0.00358 1.92638 A19 1.88419 -0.00024 -0.00876 -0.00354 -0.01251 1.87169 A20 1.88224 -0.00015 -0.00886 -0.00191 -0.01098 1.87126 A21 1.95018 0.00084 -0.00651 0.00846 0.00192 1.95210 A22 1.90489 -0.00049 -0.00025 -0.01038 -0.01108 1.89381 A23 1.92097 -0.00006 0.01202 0.00194 0.01394 1.93491 A24 1.92025 0.00007 0.01220 0.00475 0.01693 1.93718 A25 1.91036 -0.00071 -0.00504 -0.00518 -0.01030 1.90006 A26 1.90542 -0.00047 -0.00581 -0.00334 -0.00924 1.89618 A27 1.89900 -0.00058 -0.00508 -0.00501 -0.01018 1.88881 A28 1.91819 0.00065 0.00595 0.00576 0.01163 1.92983 A29 1.91299 0.00060 0.00482 0.00420 0.00892 1.92191 A30 1.91772 0.00048 0.00518 0.00339 0.00847 1.92619 A31 3.13378 -0.00046 0.00103 -0.01206 -0.01103 3.12275 A32 3.14742 0.00027 -0.00059 0.00717 0.00658 3.15399 D1 -3.11884 -0.00017 0.01084 0.00692 0.01775 -3.10110 D2 -1.01798 -0.00017 0.01044 0.00730 0.01774 -1.00024 D3 1.07440 -0.00009 0.01027 0.00889 0.01916 1.09355 D4 -1.01226 0.00024 0.00561 0.01958 0.02519 -0.98707 D5 1.08860 0.00025 0.00522 0.01996 0.02518 1.11378 D6 -3.10221 0.00033 0.00505 0.02155 0.02660 -3.07561 D7 1.06040 0.00017 0.00626 0.01659 0.02285 1.08325 D8 -3.12192 0.00018 0.00587 0.01697 0.02284 -3.09908 D9 -1.02954 0.00026 0.00570 0.01856 0.02426 -1.00529 D10 1.07100 0.00043 0.00499 0.02164 0.02663 1.09763 D11 -3.11315 0.00046 0.00453 0.02261 0.02714 -3.08601 D12 -1.02270 0.00040 0.00523 0.02106 0.02628 -0.99642 D13 -1.03635 -0.00013 0.01028 0.00721 0.01749 -1.01886 D14 1.06268 -0.00009 0.00982 0.00817 0.01800 1.08068 D15 -3.13005 -0.00016 0.01053 0.00662 0.01714 -3.11291 D16 -3.10989 0.00001 0.00899 0.01189 0.02089 -3.08900 D17 -1.01085 0.00005 0.00853 0.01285 0.02140 -0.98945 D18 1.07960 -0.00002 0.00924 0.01130 0.02054 1.10014 D19 -3.13508 -0.00050 0.00538 -0.00266 0.00283 -3.13225 D20 1.09204 0.00029 0.01558 0.01249 0.02794 1.11998 D21 -1.02043 -0.00021 0.01039 0.00265 0.01303 -1.00740 D22 -1.03343 -0.00006 0.00253 0.00871 0.01137 -1.02206 D23 -3.08950 0.00073 0.01273 0.02386 0.03648 -3.05302 D24 1.08122 0.00022 0.00754 0.01402 0.02157 1.10279 D25 1.05860 -0.00028 0.00455 0.00225 0.00692 1.06552 D26 -0.99747 0.00051 0.01476 0.01740 0.03203 -0.96544 D27 -3.10994 0.00001 0.00957 0.00755 0.01712 -3.09282 D28 -2.76761 -0.00103 -0.04365 -0.12290 -0.16654 -2.93416 D29 -0.66732 -0.00095 -0.04309 -0.12106 -0.16415 -0.83148 D30 1.42553 -0.00099 -0.04337 -0.12192 -0.16529 1.26024 D31 1.41653 -0.00087 -0.04731 -0.11849 -0.16579 1.25073 D32 -2.76637 -0.00079 -0.04675 -0.11665 -0.16340 -2.92977 D33 -0.67352 -0.00083 -0.04703 -0.11751 -0.16454 -0.83806 D34 -0.67556 -0.00085 -0.04582 -0.11895 -0.16477 -0.84033 D35 1.42473 -0.00077 -0.04527 -0.11711 -0.16238 1.26235 D36 -2.76560 -0.00081 -0.04555 -0.11797 -0.16352 -2.92912 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.288990 0.001800 NO RMS Displacement 0.060428 0.001200 NO Predicted change in Energy=-9.111288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.206562 -1.066738 -2.908747 2 6 0 -2.723304 -1.077909 -2.957033 3 1 0 -3.097661 -1.544745 -2.044355 4 1 0 -3.078804 -0.049652 -3.034955 5 1 0 -3.027871 -1.655658 -3.831058 6 6 0 -0.663359 -0.370032 -4.142495 7 1 0 -0.998303 0.668250 -4.132796 8 1 0 0.427015 -0.421427 -4.119176 9 1 0 -1.049187 -0.888530 -5.020918 10 6 0 -0.723643 -0.347506 -1.647673 11 1 0 0.371456 -0.359072 -1.666597 12 1 0 -1.063000 -0.936794 -0.788064 13 6 0 -1.225475 1.013897 -1.576074 14 7 0 -1.636066 2.098820 -1.542943 15 6 0 -0.691701 -2.496156 -2.860837 16 1 0 0.371250 -2.480266 -2.614338 17 1 0 -1.253010 -3.043816 -2.102260 18 1 0 -0.842348 -2.945988 -3.842910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517551 0.000000 3 H 2.133523 1.091357 0.000000 4 H 2.134405 1.090764 1.793585 0.000000 5 H 2.124771 1.091089 1.791502 1.793218 0.000000 6 C 1.517434 2.479876 3.421692 2.676503 2.709381 7 H 2.133507 2.721603 3.696788 2.459497 3.100119 8 H 2.133106 3.421411 4.241470 3.688431 3.680023 9 H 2.125510 2.664236 3.672437 2.960931 2.432990 10 C 1.529971 2.499311 2.688252 2.749555 3.433351 11 H 2.129288 3.429211 3.685552 3.724572 4.233373 12 H 2.129505 2.735132 2.467330 3.146269 3.692871 13 C 2.470914 2.919964 3.204843 2.587334 3.931934 14 N 3.474284 3.643260 3.957681 2.987227 4.611800 15 C 1.520070 2.479533 2.713018 3.422566 2.665606 16 H 2.138744 3.414719 3.637777 4.241188 3.703297 17 H 2.135747 2.599460 2.377668 3.628838 2.840046 18 H 2.129998 2.795083 3.206980 3.747438 2.538031 6 7 8 9 10 6 C 0.000000 7 H 1.091014 0.000000 8 H 1.091833 1.794188 0.000000 9 H 1.090564 1.793018 1.791785 0.000000 10 C 2.495652 2.698710 2.727234 3.431831 0.000000 11 H 2.683474 3.002294 2.454001 3.681035 1.095323 12 H 3.425368 3.710470 3.685384 4.233152 1.096062 13 C 2.969470 2.589963 3.355332 3.939195 1.452715 14 N 3.714709 3.026650 4.152701 4.622228 2.613044 15 C 2.482711 3.424230 2.671973 2.716286 2.467687 16 H 2.803349 3.754270 2.550777 3.216037 2.584936 17 H 3.414582 4.238795 3.710438 3.633919 2.785133 18 H 2.599488 3.629197 2.839192 2.379836 3.403713 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 2.107944 2.110107 0.000000 14 N 3.175951 3.180126 1.160491 0.000000 15 C 2.669015 2.620279 3.775712 4.872624 0.000000 16 H 2.323290 2.788307 3.979535 5.113240 1.091274 17 H 3.168050 2.490534 4.091780 5.187126 1.091071 18 H 3.591907 3.663009 4.578867 5.600886 1.090647 16 17 18 16 H 0.000000 17 H 1.793887 0.000000 18 H 1.788605 1.791110 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.665861 -0.019608 -0.000782 2 6 0 0.550253 -0.931701 1.206563 3 1 0 0.542898 -0.317025 2.108327 4 1 0 -0.374638 -1.504240 1.125679 5 1 0 1.414193 -1.598094 1.208777 6 6 0 0.620404 -0.848625 -1.270928 7 1 0 -0.349023 -1.345816 -1.328576 8 1 0 0.761789 -0.183797 -2.125395 9 1 0 1.425147 -1.583152 -1.224143 10 6 0 -0.473703 1.001275 -0.002433 11 1 0 -0.349567 1.624902 -0.894292 12 1 0 -0.344932 1.632611 0.884238 13 6 0 -1.776075 0.357697 0.001641 14 7 0 -2.804741 -0.179506 0.001756 15 6 0 1.979442 0.742468 0.065220 16 1 0 1.962177 1.540501 -0.678906 17 1 0 2.092650 1.156151 1.068458 18 1 0 2.789545 0.045088 -0.151357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4594298 1.7543786 1.7368121 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5381351256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011032 0.003116 -0.002031 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393099520 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0100 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 7 0.000002830 -0.001011180 -0.000553401 2 6 0.002313833 0.000056248 -0.000732254 3 1 -0.000283210 0.000465894 -0.000788981 4 1 -0.000410787 -0.001100446 0.000118805 5 1 -0.000297919 0.000564321 0.000810986 6 6 -0.000242227 -0.000823614 0.002438431 7 1 0.000568107 -0.000714178 -0.000698849 8 1 -0.000875210 0.000285334 -0.000520802 9 1 0.000497306 0.000824249 0.000196209 10 6 0.001573424 -0.007537917 -0.000583715 11 1 -0.001153274 0.000947989 0.000497728 12 1 0.000278618 0.001711353 -0.000531641 13 6 -0.001820943 0.005514253 0.000384253 14 7 0.000710042 -0.001868358 -0.000040444 15 6 -0.001144269 0.003609093 -0.000053850 16 1 -0.000482893 -0.000509812 -0.000974166 17 1 0.001278240 -0.000029482 -0.000135515 18 1 -0.000511668 -0.000383748 0.001167207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537917 RMS 0.001628234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003817397 RMS 0.000812963 Search for a local minimum. Step number 4 out of a maximum of 95 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 DE= -1.08D-03 DEPred=-9.11D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5274D+00 Trust test= 1.19D+00 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00255 0.00766 0.00766 0.00782 0.05043 Eigenvalues --- 0.05044 0.05165 0.05310 0.05359 0.05881 Eigenvalues --- 0.06186 0.06210 0.06220 0.06260 0.06285 Eigenvalues --- 0.06294 0.06907 0.14487 0.14790 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16125 0.18537 Eigenvalues --- 0.24259 0.31122 0.35740 0.35759 0.36149 Eigenvalues --- 0.37167 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37317 Eigenvalues --- 0.37877 0.41098 1.37504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.35187632D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64360 -0.64360 Iteration 1 RMS(Cart)= 0.06724098 RMS(Int)= 0.00546675 Iteration 2 RMS(Cart)= 0.00563392 RMS(Int)= 0.00003362 Iteration 3 RMS(Cart)= 0.00002757 RMS(Int)= 0.00002612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86776 -0.00130 0.00454 -0.00517 -0.00063 2.86713 R2 2.86753 -0.00137 0.00401 -0.00508 -0.00107 2.86646 R3 2.89123 -0.00094 0.01181 -0.00685 0.00496 2.89619 R4 2.87252 -0.00282 -0.00086 -0.00823 -0.00909 2.86343 R5 2.06237 -0.00076 -0.00041 -0.00143 -0.00184 2.06053 R6 2.06125 -0.00091 -0.00068 -0.00166 -0.00234 2.05890 R7 2.06186 -0.00087 -0.00047 -0.00191 -0.00238 2.05948 R8 2.06172 -0.00086 -0.00036 -0.00158 -0.00194 2.05978 R9 2.06327 -0.00090 -0.00061 -0.00192 -0.00254 2.06073 R10 2.06087 -0.00073 -0.00028 -0.00140 -0.00168 2.05919 R11 2.06986 -0.00117 0.00127 -0.00311 -0.00184 2.06802 R12 2.07126 -0.00142 0.00118 -0.00405 -0.00287 2.06839 R13 2.74523 0.00382 -0.00439 0.00937 0.00499 2.75022 R14 2.19301 -0.00200 0.00017 -0.00131 -0.00114 2.19187 R15 2.06221 -0.00070 -0.00028 -0.00133 -0.00162 2.06059 R16 2.06183 -0.00074 0.00007 -0.00145 -0.00138 2.06044 R17 2.06102 -0.00082 0.00022 -0.00181 -0.00159 2.05943 A1 1.91271 0.00001 0.00230 0.00025 0.00253 1.91524 A2 1.92320 0.00004 0.00298 -0.00254 0.00043 1.92364 A3 1.90986 0.00002 -0.00300 0.00304 0.00005 1.90991 A4 1.91912 0.00002 0.00117 -0.00251 -0.00136 1.91776 A5 1.91360 -0.00004 -0.00232 0.00188 -0.00044 1.91316 A6 1.88512 -0.00005 -0.00121 -0.00007 -0.00127 1.88384 A7 1.89587 0.00058 -0.00347 0.00465 0.00117 1.89703 A8 1.89766 0.00087 -0.00298 0.00532 0.00233 1.89999 A9 1.88428 0.00057 -0.00262 0.00342 0.00079 1.88507 A10 1.92964 -0.00073 0.00316 -0.00540 -0.00225 1.92739 A11 1.92586 -0.00056 0.00215 -0.00352 -0.00137 1.92449 A12 1.92940 -0.00066 0.00345 -0.00394 -0.00050 1.92890 A13 1.89633 0.00088 -0.00378 0.00578 0.00199 1.89832 A14 1.89496 0.00054 -0.00338 0.00474 0.00135 1.89631 A15 1.88594 0.00069 -0.00239 0.00405 0.00165 1.88759 A16 1.92965 -0.00065 0.00377 -0.00430 -0.00054 1.92911 A17 1.92944 -0.00078 0.00315 -0.00566 -0.00251 1.92693 A18 1.92638 -0.00060 0.00230 -0.00404 -0.00175 1.92463 A19 1.87169 0.00115 -0.00805 0.00999 0.00188 1.87356 A20 1.87126 0.00125 -0.00706 0.01087 0.00374 1.87500 A21 1.95210 -0.00013 0.00124 -0.00827 -0.00702 1.94508 A22 1.89381 -0.00049 -0.00713 0.00538 -0.00191 1.89189 A23 1.93491 -0.00085 0.00897 -0.00844 0.00054 1.93545 A24 1.93718 -0.00082 0.01090 -0.00798 0.00293 1.94011 A25 1.90006 0.00056 -0.00663 0.00585 -0.00082 1.89924 A26 1.89618 0.00086 -0.00594 0.00781 0.00183 1.89801 A27 1.88881 0.00047 -0.00655 0.00412 -0.00248 1.88634 A28 1.92983 -0.00065 0.00749 -0.00557 0.00189 1.93172 A29 1.92191 -0.00051 0.00574 -0.00506 0.00064 1.92255 A30 1.92619 -0.00068 0.00545 -0.00656 -0.00115 1.92505 A31 3.12275 0.00003 -0.00710 0.00550 -0.00160 3.12115 A32 3.15399 -0.00003 0.00423 -0.00355 0.00068 3.15467 D1 -3.10110 -0.00003 0.01142 0.00060 0.01202 -3.08908 D2 -1.00024 -0.00005 0.01141 -0.00005 0.01136 -0.98888 D3 1.09355 -0.00002 0.01233 0.00023 0.01255 1.10610 D4 -0.98707 0.00003 0.01621 -0.00398 0.01224 -0.97483 D5 1.11378 0.00000 0.01621 -0.00463 0.01158 1.12537 D6 -3.07561 0.00004 0.01712 -0.00435 0.01277 -3.06283 D7 1.08325 0.00001 0.01471 -0.00374 0.01097 1.09422 D8 -3.09908 -0.00002 0.01470 -0.00438 0.01032 -3.08877 D9 -1.00529 0.00002 0.01561 -0.00411 0.01150 -0.99378 D10 1.09763 0.00001 0.01714 -0.00337 0.01377 1.11139 D11 -3.08601 0.00006 0.01747 -0.00239 0.01507 -3.07094 D12 -0.99642 0.00004 0.01692 -0.00222 0.01469 -0.98173 D13 -1.01886 -0.00006 0.01126 0.00122 0.01248 -1.00639 D14 1.08068 -0.00001 0.01158 0.00220 0.01378 1.09447 D15 -3.11291 -0.00003 0.01103 0.00237 0.01340 -3.09951 D16 -3.08900 0.00001 0.01344 0.00168 0.01512 -3.07388 D17 -0.98945 0.00006 0.01377 0.00266 0.01643 -0.97302 D18 1.10014 0.00004 0.01322 0.00283 0.01605 1.11619 D19 -3.13225 0.00028 0.00182 0.00067 0.00254 -3.12971 D20 1.11998 -0.00036 0.01798 -0.01599 0.00194 1.12192 D21 -1.00740 -0.00009 0.00838 -0.00824 0.00015 -1.00725 D22 -1.02206 0.00033 0.00732 -0.00228 0.00509 -1.01697 D23 -3.05302 -0.00031 0.02348 -0.01894 0.00449 -3.04853 D24 1.10279 -0.00004 0.01388 -0.01119 0.00270 1.10549 D25 1.06552 0.00026 0.00446 -0.00150 0.00300 1.06852 D26 -0.96544 -0.00038 0.02062 -0.01817 0.00240 -0.96304 D27 -3.09282 -0.00011 0.01102 -0.01041 0.00061 -3.09221 D28 -2.93416 -0.00058 -0.10719 -0.08262 -0.18980 -3.12396 D29 -0.83148 -0.00052 -0.10565 -0.08126 -0.18691 -1.01838 D30 1.26024 -0.00056 -0.10638 -0.08229 -0.18867 1.07157 D31 1.25073 -0.00057 -0.10671 -0.08596 -0.19267 1.05807 D32 -2.92977 -0.00051 -0.10517 -0.08460 -0.18977 -3.11954 D33 -0.83806 -0.00056 -0.10590 -0.08563 -0.19153 -1.02959 D34 -0.84033 -0.00055 -0.10605 -0.08397 -0.19001 -1.03034 D35 1.26235 -0.00048 -0.10451 -0.08260 -0.18711 1.07524 D36 -2.92912 -0.00053 -0.10524 -0.08363 -0.18887 -3.11799 Item Value Threshold Converged? Maximum Force 0.003817 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.342331 0.001800 NO RMS Displacement 0.067145 0.001200 NO Predicted change in Energy=-5.042791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.205522 -1.067672 -2.909295 2 6 0 -2.721210 -1.077822 -2.976654 3 1 0 -3.108350 -1.538066 -2.067128 4 1 0 -3.076747 -0.051713 -3.064717 5 1 0 -3.015761 -1.660371 -3.849352 6 6 0 -0.643238 -0.364966 -4.130330 7 1 0 -0.963597 0.676749 -4.113946 8 1 0 0.444845 -0.430964 -4.100480 9 1 0 -1.027733 -0.866776 -5.017878 10 6 0 -0.736738 -0.355158 -1.635948 11 1 0 0.357564 -0.364039 -1.641122 12 1 0 -1.082970 -0.946929 -0.782745 13 6 0 -1.244407 1.007232 -1.570970 14 7 0 -1.659290 2.090070 -1.545118 15 6 0 -0.693516 -2.493018 -2.861867 16 1 0 0.394711 -2.473827 -2.795491 17 1 0 -1.123570 -2.991124 -1.992510 18 1 0 -1.005044 -2.994928 -3.777679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517218 0.000000 3 H 2.133371 1.090385 0.000000 4 H 2.134903 1.089524 1.790371 0.000000 5 H 2.124139 1.089828 1.788814 1.790852 0.000000 6 C 1.516867 2.481351 3.421951 2.675000 2.717699 7 H 2.133710 2.731512 3.700654 2.469199 3.121461 8 H 2.132611 3.421303 4.240919 3.690291 3.681073 9 H 2.125580 2.660639 3.672401 2.945781 2.438750 10 C 1.532595 2.501573 2.685095 2.758460 3.434630 11 H 2.132276 3.431033 3.684072 3.730773 4.235101 12 H 2.133498 2.741204 2.470070 3.159740 3.694423 13 C 2.469382 2.916221 3.193587 2.590388 3.929990 14 N 3.469613 3.634902 3.941528 2.984225 4.606009 15 C 1.515259 2.475378 2.715689 3.417734 2.657301 16 H 2.133300 3.419154 3.698324 4.241478 3.661100 17 H 2.132342 2.679873 2.460955 3.688451 2.966337 18 H 2.123347 2.694840 3.077715 3.669167 2.414366 6 7 8 9 10 6 C 0.000000 7 H 1.089986 0.000000 8 H 1.090491 1.791904 0.000000 9 H 1.089675 1.789882 1.788865 0.000000 10 C 2.496154 2.693840 2.734192 3.432766 0.000000 11 H 2.682865 2.990580 2.461816 3.684328 1.094351 12 H 3.426131 3.707760 3.688876 4.236252 1.094543 13 C 2.965578 2.579690 3.364580 3.929380 1.455354 14 N 3.707140 3.013361 4.160874 4.604549 2.615051 15 C 2.477928 3.418782 2.661220 2.721166 2.464791 16 H 2.703040 3.675521 2.424623 3.089492 2.667111 17 H 3.420190 4.240210 3.668499 3.697958 2.687954 18 H 2.678052 3.687277 2.963155 2.463257 3.409896 11 12 13 14 15 11 H 0.000000 12 H 1.775306 0.000000 13 C 2.109886 2.113316 0.000000 14 N 3.177982 3.183822 1.159886 0.000000 15 C 2.669746 2.620079 3.771159 4.865310 0.000000 16 H 2.405235 2.926791 4.037812 5.158635 1.090419 17 H 3.036249 2.375692 4.022331 5.128907 1.090339 18 H 3.652829 3.629050 4.576477 5.591920 1.089805 16 17 18 16 H 0.000000 17 H 1.793754 0.000000 18 H 1.787611 1.789104 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.666097 -0.019677 -0.000750 2 6 0 0.547350 -0.952026 1.190290 3 1 0 0.529603 -0.353951 2.101844 4 1 0 -0.372172 -1.528756 1.095830 5 1 0 1.414301 -1.612420 1.188925 6 6 0 0.618220 -0.822783 -1.286679 7 1 0 -0.356521 -1.304558 -1.363119 8 1 0 0.777160 -0.145855 -2.126726 9 1 0 1.409810 -1.570707 -1.249464 10 6 0 -0.471491 1.007207 0.015031 11 1 0 -0.348108 1.644416 -0.866074 12 1 0 -0.342819 1.625326 0.909122 13 6 0 -1.774166 0.358329 0.007972 14 7 0 -2.799643 -0.183563 -0.001184 15 6 0 1.977428 0.735355 0.078930 16 1 0 2.044271 1.414879 -0.771241 17 1 0 2.006461 1.289163 1.017702 18 1 0 2.788794 0.008648 0.043469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4584552 1.7584207 1.7413994 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7111227101 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005527 0.001112 0.000503 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393578655 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0099 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 7 0.000450803 0.000203663 0.000903196 2 6 0.002455624 0.000055352 -0.000006797 3 1 -0.000338275 -0.000091147 -0.000173612 4 1 -0.000400005 -0.000242409 0.000188256 5 1 -0.000393269 0.000345343 0.000060862 6 6 -0.001074674 -0.001144698 0.001893824 7 1 0.000077593 -0.000140112 -0.000547418 8 1 -0.000098292 0.000363646 -0.000249323 9 1 0.000282579 0.000168882 -0.000261410 10 6 0.000628276 -0.005201584 -0.002430084 11 1 -0.000457673 0.000826893 0.000202084 12 1 -0.000506265 0.001420855 -0.000113566 13 6 -0.000422073 0.002744566 0.000798132 14 7 0.000217664 -0.000560145 0.000005228 15 6 -0.001000477 0.003024927 -0.000509387 16 1 -0.000105634 -0.000595988 0.000166759 17 1 0.000342803 -0.000577647 -0.000288423 18 1 0.000341295 -0.000600395 0.000361678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201584 RMS 0.001152861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151751 RMS 0.000558434 Search for a local minimum. Step number 5 out of a maximum of 95 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 4 5 DE= -4.79D-04 DEPred=-5.04D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 2.4000D+00 1.7148D+00 Trust test= 9.50D-01 RLast= 5.72D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00766 0.00766 0.00816 0.05040 Eigenvalues --- 0.05044 0.05172 0.05308 0.05365 0.05914 Eigenvalues --- 0.06183 0.06193 0.06201 0.06271 0.06277 Eigenvalues --- 0.06282 0.06804 0.14495 0.14780 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16014 0.16150 0.17501 Eigenvalues --- 0.24503 0.30053 0.35740 0.35749 0.35967 Eigenvalues --- 0.37133 0.37225 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37901 0.39795 1.37270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.92206978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20904 -0.74118 0.53214 Iteration 1 RMS(Cart)= 0.02268214 RMS(Int)= 0.00028949 Iteration 2 RMS(Cart)= 0.00030957 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86713 -0.00133 -0.00388 -0.00146 -0.00535 2.86178 R2 2.86646 -0.00132 -0.00354 -0.00167 -0.00521 2.86126 R3 2.89619 -0.00180 -0.00873 0.00009 -0.00864 2.88755 R4 2.86343 -0.00133 -0.00119 -0.00219 -0.00338 2.86004 R5 2.06053 0.00001 -0.00005 0.00016 0.00011 2.06064 R6 2.05890 -0.00011 0.00008 -0.00021 -0.00014 2.05876 R7 2.05948 -0.00013 -0.00011 -0.00013 -0.00023 2.05924 R8 2.05978 -0.00016 -0.00011 -0.00030 -0.00040 2.05937 R9 2.06073 -0.00013 -0.00002 -0.00018 -0.00021 2.06052 R10 2.05919 0.00003 -0.00012 0.00028 0.00016 2.05934 R11 2.06802 -0.00047 -0.00144 -0.00007 -0.00150 2.06652 R12 2.06839 -0.00070 -0.00158 -0.00047 -0.00205 2.06634 R13 2.75022 0.00215 0.00467 0.00396 0.00863 2.75885 R14 2.19187 -0.00060 -0.00038 -0.00015 -0.00053 2.19134 R15 2.06059 -0.00011 -0.00010 -0.00023 -0.00034 2.06026 R16 2.06044 -0.00010 -0.00035 0.00000 -0.00035 2.06009 R17 2.05943 -0.00012 -0.00052 0.00014 -0.00037 2.05906 A1 1.91524 -0.00012 -0.00137 -0.00080 -0.00216 1.91308 A2 1.92364 -0.00003 -0.00237 0.00191 -0.00046 1.92318 A3 1.90991 0.00011 0.00249 -0.00164 0.00084 1.91075 A4 1.91776 0.00016 -0.00125 0.00277 0.00154 1.91930 A5 1.91316 -0.00010 0.00183 -0.00275 -0.00093 1.91222 A6 1.88384 -0.00002 0.00073 0.00050 0.00123 1.88507 A7 1.89703 0.00035 0.00311 -0.00071 0.00241 1.89944 A8 1.89999 0.00049 0.00295 -0.00011 0.00284 1.90283 A9 1.88507 0.00051 0.00233 0.00139 0.00372 1.88879 A10 1.92739 -0.00043 -0.00308 0.00015 -0.00294 1.92445 A11 1.92449 -0.00039 -0.00207 -0.00026 -0.00233 1.92216 A12 1.92890 -0.00048 -0.00296 -0.00044 -0.00340 1.92550 A13 1.89832 0.00055 0.00354 -0.00008 0.00346 1.90178 A14 1.89631 0.00041 0.00308 -0.00004 0.00303 1.89935 A15 1.88759 0.00041 0.00232 0.00017 0.00250 1.89008 A16 1.92911 -0.00044 -0.00323 0.00044 -0.00280 1.92631 A17 1.92693 -0.00049 -0.00313 -0.00030 -0.00344 1.92350 A18 1.92463 -0.00039 -0.00227 -0.00020 -0.00247 1.92216 A19 1.87356 0.00056 0.00705 -0.00161 0.00545 1.87901 A20 1.87500 0.00066 0.00662 -0.00104 0.00560 1.88060 A21 1.94508 0.00132 -0.00249 0.00811 0.00562 1.95070 A22 1.89189 -0.00005 0.00550 -0.00002 0.00551 1.89741 A23 1.93545 -0.00116 -0.00731 -0.00253 -0.00984 1.92561 A24 1.94011 -0.00125 -0.00840 -0.00300 -0.01139 1.92872 A25 1.89924 0.00058 0.00531 -0.00080 0.00452 1.90376 A26 1.89801 0.00076 0.00530 -0.00030 0.00501 1.90302 A27 1.88634 0.00089 0.00490 0.00267 0.00759 1.89393 A28 1.93172 -0.00071 -0.00580 -0.00061 -0.00640 1.92531 A29 1.92255 -0.00064 -0.00461 0.00022 -0.00437 1.91817 A30 1.92505 -0.00079 -0.00475 -0.00110 -0.00583 1.91921 A31 3.12115 0.00003 0.00553 -0.00387 0.00166 3.12282 A32 3.15467 -0.00003 -0.00336 0.00210 -0.00126 3.15341 D1 -3.08908 -0.00019 -0.00693 -0.01449 -0.02142 -3.11050 D2 -0.98888 -0.00021 -0.00706 -0.01480 -0.02186 -1.01074 D3 1.10610 -0.00021 -0.00757 -0.01458 -0.02214 1.08396 D4 -0.97483 -0.00009 -0.01085 -0.01034 -0.02119 -0.99602 D5 1.12537 -0.00011 -0.01098 -0.01065 -0.02163 1.10373 D6 -3.06283 -0.00011 -0.01149 -0.01043 -0.02192 -3.08475 D7 1.09422 -0.00006 -0.00987 -0.00959 -0.01946 1.07477 D8 -3.08877 -0.00008 -0.01000 -0.00990 -0.01990 -3.10866 D9 -0.99378 -0.00008 -0.01050 -0.00968 -0.02018 -1.01396 D10 1.11139 -0.00015 -0.01129 -0.00969 -0.02099 1.09040 D11 -3.07094 -0.00011 -0.01129 -0.00923 -0.02052 -3.09146 D12 -0.98173 -0.00011 -0.01091 -0.00939 -0.02031 -1.00203 D13 -1.00639 -0.00014 -0.00670 -0.01332 -0.02002 -1.02641 D14 1.09447 -0.00010 -0.00670 -0.01286 -0.01955 1.07491 D15 -3.09951 -0.00009 -0.00632 -0.01302 -0.01934 -3.11885 D16 -3.07388 -0.00015 -0.00795 -0.01393 -0.02188 -3.09576 D17 -0.97302 -0.00011 -0.00795 -0.01346 -0.02141 -0.99443 D18 1.11619 -0.00011 -0.00758 -0.01362 -0.02120 1.09499 D19 -3.12971 0.00016 -0.00098 -0.01697 -0.01796 3.13552 D20 1.12192 -0.00040 -0.01446 -0.01561 -0.03006 1.09185 D21 -1.00725 -0.00010 -0.00690 -0.01621 -0.02311 -1.03037 D22 -1.01697 0.00010 -0.00499 -0.01495 -0.01994 -1.03691 D23 -3.04853 -0.00046 -0.01847 -0.01359 -0.03205 -3.08058 D24 1.10549 -0.00016 -0.01091 -0.01418 -0.02510 1.08039 D25 1.06852 0.00006 -0.00306 -0.01638 -0.01945 1.04907 D26 -0.96304 -0.00050 -0.01654 -0.01502 -0.03156 -0.99460 D27 -3.09221 -0.00020 -0.00898 -0.01562 -0.02460 -3.11681 D28 -3.12396 0.00004 0.04895 -0.01067 0.03828 -3.08568 D29 -1.01838 -0.00003 0.04828 -0.01207 0.03622 -0.98217 D30 1.07157 -0.00004 0.04852 -0.01202 0.03651 1.10808 D31 1.05807 0.00018 0.04795 -0.00696 0.04099 1.09905 D32 -3.11954 0.00011 0.04729 -0.00836 0.03893 -3.08062 D33 -1.02959 0.00010 0.04752 -0.00831 0.03921 -0.99037 D34 -1.03034 0.00005 0.04796 -0.00902 0.03894 -0.99140 D35 1.07524 -0.00002 0.04730 -0.01042 0.03688 1.11212 D36 -3.11799 -0.00002 0.04753 -0.01037 0.03717 -3.08082 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.078458 0.001800 NO RMS Displacement 0.022696 0.001200 NO Predicted change in Energy=-6.556303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.207481 -1.069246 -2.907620 2 6 0 -2.720462 -1.083517 -2.971334 3 1 0 -3.106085 -1.564422 -2.071837 4 1 0 -3.082870 -0.058141 -3.035903 5 1 0 -3.018957 -1.646789 -3.855121 6 6 0 -0.654025 -0.365469 -4.128652 7 1 0 -0.994030 0.669900 -4.125149 8 1 0 0.435044 -0.407414 -4.095471 9 1 0 -1.022315 -0.879628 -5.016106 10 6 0 -0.739762 -0.358057 -1.638642 11 1 0 0.353606 -0.377048 -1.631534 12 1 0 -1.106145 -0.929926 -0.781682 13 6 0 -1.223528 1.018121 -1.579710 14 7 0 -1.617772 2.108403 -1.556331 15 6 0 -0.690758 -2.491123 -2.864552 16 1 0 0.394434 -2.472927 -2.761337 17 1 0 -1.142802 -3.008210 -2.017963 18 1 0 -0.966665 -2.987830 -3.794285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514389 0.000000 3 H 2.132704 1.090445 0.000000 4 H 2.134449 1.089451 1.788532 0.000000 5 H 2.124325 1.089704 1.787310 1.788577 0.000000 6 C 1.514112 2.474902 3.417685 2.681014 2.703609 7 H 2.133675 2.717780 3.697169 2.465715 3.088736 8 H 2.132346 3.417311 4.239499 3.690582 3.677491 9 H 2.125077 2.665777 3.671479 2.973539 2.433722 10 C 1.528024 2.495101 2.691181 2.744529 3.430501 11 H 2.131790 3.426960 3.684180 3.726033 4.234473 12 H 2.132907 2.724736 2.463096 3.122333 3.690362 13 C 2.474006 2.931605 3.233533 2.595378 3.937360 14 N 3.477323 3.661490 3.996306 3.004922 4.620522 15 C 1.513470 2.472338 2.705730 3.416279 2.667328 16 H 2.134912 3.417183 3.681633 4.242431 3.678329 17 H 2.134304 2.665028 2.437602 3.674639 2.957799 18 H 2.127235 2.716517 3.093547 3.692769 2.452345 6 7 8 9 10 6 C 0.000000 7 H 1.089773 0.000000 8 H 1.090382 1.789900 0.000000 9 H 1.089758 1.787636 1.787302 0.000000 10 C 2.491496 2.702603 2.723713 3.429159 0.000000 11 H 2.692777 3.021645 2.465469 3.687963 1.093556 12 H 3.424212 3.708205 3.691812 4.235552 1.093459 13 C 2.955632 2.579377 3.333476 3.930745 1.459920 14 N 3.696712 3.009513 4.121967 4.610091 2.619370 15 C 2.473399 3.416599 2.669163 2.708510 2.460737 16 H 2.722167 3.696644 2.459249 3.103185 2.649438 17 H 3.417307 4.241563 3.683717 3.678890 2.707330 18 H 2.662015 3.672766 2.951957 2.437306 3.407930 11 12 13 14 15 11 H 0.000000 12 H 1.777301 0.000000 13 C 2.106308 2.108439 0.000000 14 N 3.173240 3.176993 1.159607 0.000000 15 C 2.660891 2.635949 3.774845 4.870978 0.000000 16 H 2.381351 2.924316 4.025104 5.146804 1.090241 17 H 3.051488 2.418471 4.050916 5.159305 1.090154 18 H 3.638240 3.651054 4.584535 5.603924 1.089608 16 17 18 16 H 0.000000 17 H 1.789476 0.000000 18 H 1.784571 1.785149 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.667351 -0.018692 -0.000332 2 6 0 0.568551 -0.926800 1.207539 3 1 0 0.584147 -0.314997 2.110048 4 1 0 -0.360705 -1.492686 1.151325 5 1 0 1.423951 -1.601810 1.197186 6 6 0 0.603030 -0.847462 -1.265851 7 1 0 -0.362093 -1.351608 -1.310350 8 1 0 0.726562 -0.187701 -2.125145 9 1 0 1.409356 -1.579952 -1.236394 10 6 0 -0.469398 1.002326 0.013108 11 1 0 -0.355066 1.637704 -0.869553 12 1 0 -0.352044 1.620112 0.907658 13 6 0 -1.778185 0.355490 0.006344 14 7 0 -2.806180 -0.181032 -0.001397 15 6 0 1.976982 0.738634 0.043446 16 1 0 2.016241 1.431483 -0.797413 17 1 0 2.041551 1.283051 0.985717 18 1 0 2.794023 0.021338 -0.028492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4741121 1.7548778 1.7377030 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7807428519 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008731 -0.003529 -0.000537 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393700255 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0099 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 7 0.000182962 -0.000097049 0.000199716 2 6 0.000411006 -0.000109168 0.000111258 3 1 -0.000070163 -0.000088026 -0.000075832 4 1 -0.000065299 0.000061663 0.000074524 5 1 -0.000078970 0.000083760 -0.000054930 6 6 -0.000093601 -0.000231591 0.000187156 7 1 0.000010704 -0.000014316 -0.000107763 8 1 0.000050146 0.000120198 -0.000015542 9 1 0.000124036 -0.000032073 -0.000011671 10 6 0.000021080 -0.000595553 -0.000462758 11 1 -0.000022327 0.000008408 0.000087578 12 1 -0.000146931 0.000106080 0.000057716 13 6 -0.000058372 -0.000251677 -0.000196300 14 7 0.000013698 0.000033525 0.000058379 15 6 -0.000175955 0.000807848 0.000124464 16 1 0.000121612 0.000074465 -0.000170723 17 1 0.000050780 0.000042854 0.000224570 18 1 -0.000274406 0.000080652 -0.000029843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807848 RMS 0.000196129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035583 RMS 0.000171154 Search for a local minimum. Step number 6 out of a maximum of 95 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 4 5 6 DE= -1.22D-04 DEPred=-6.56D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.8839D+00 4.9848D-01 Trust test= 1.85D+00 RLast= 1.66D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00551 0.00766 0.00775 0.05026 Eigenvalues --- 0.05044 0.05202 0.05307 0.05357 0.05856 Eigenvalues --- 0.06137 0.06166 0.06169 0.06206 0.06241 Eigenvalues --- 0.06250 0.06540 0.14341 0.14794 0.15898 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16044 0.16303 0.17073 Eigenvalues --- 0.23801 0.29721 0.35512 0.35741 0.36032 Eigenvalues --- 0.36775 0.37222 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37284 Eigenvalues --- 0.37774 0.40822 1.37505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.67040454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15647 0.11396 -0.35686 0.08643 Iteration 1 RMS(Cart)= 0.01749546 RMS(Int)= 0.00025550 Iteration 2 RMS(Cart)= 0.00026598 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00020 -0.00162 -0.00031 -0.00192 2.85986 R2 2.86126 -0.00008 -0.00164 0.00005 -0.00159 2.85966 R3 2.88755 -0.00076 -0.00160 -0.00192 -0.00352 2.88403 R4 2.86004 -0.00104 -0.00287 -0.00253 -0.00540 2.85465 R5 2.06064 0.00000 -0.00042 0.00043 0.00001 2.06065 R6 2.05876 0.00008 -0.00056 0.00063 0.00006 2.05883 R7 2.05924 0.00002 -0.00062 0.00047 -0.00015 2.05910 R8 2.05937 -0.00002 -0.00054 0.00030 -0.00024 2.05913 R9 2.06052 0.00005 -0.00064 0.00054 -0.00009 2.06043 R10 2.05934 -0.00002 -0.00039 0.00038 -0.00001 2.05934 R11 2.06652 -0.00002 -0.00090 0.00046 -0.00044 2.06608 R12 2.06634 0.00004 -0.00126 0.00066 -0.00060 2.06574 R13 2.75885 -0.00020 0.00329 -0.00203 0.00126 2.76011 R14 2.19134 0.00003 -0.00041 0.00025 -0.00016 2.19118 R15 2.06026 0.00011 -0.00045 0.00064 0.00019 2.06044 R16 2.06009 0.00013 -0.00044 0.00079 0.00035 2.06044 R17 2.05906 0.00006 -0.00052 0.00062 0.00010 2.05916 A1 1.91308 0.00003 0.00004 0.00086 0.00090 1.91399 A2 1.92318 -0.00007 -0.00035 -0.00014 -0.00049 1.92268 A3 1.91075 0.00005 0.00055 -0.00059 -0.00005 1.91070 A4 1.91930 0.00013 -0.00028 0.00236 0.00208 1.92138 A5 1.91222 -0.00007 0.00005 -0.00116 -0.00111 1.91111 A6 1.88507 -0.00008 0.00001 -0.00139 -0.00138 1.88369 A7 1.89944 0.00010 0.00116 0.00009 0.00124 1.90068 A8 1.90283 0.00002 0.00147 -0.00064 0.00083 1.90366 A9 1.88879 0.00009 0.00115 0.00039 0.00153 1.89032 A10 1.92445 -0.00005 -0.00149 0.00040 -0.00109 1.92336 A11 1.92216 -0.00008 -0.00102 -0.00010 -0.00113 1.92103 A12 1.92550 -0.00007 -0.00113 -0.00014 -0.00128 1.92422 A13 1.90178 0.00012 0.00159 0.00015 0.00173 1.90351 A14 1.89935 0.00007 0.00129 -0.00008 0.00121 1.90056 A15 1.89008 0.00004 0.00116 -0.00025 0.00090 1.89099 A16 1.92631 -0.00010 -0.00109 -0.00016 -0.00126 1.92505 A17 1.92350 -0.00005 -0.00164 0.00047 -0.00118 1.92232 A18 1.92216 -0.00007 -0.00117 -0.00013 -0.00130 1.92086 A19 1.87901 0.00019 0.00244 0.00027 0.00270 1.88171 A20 1.88060 0.00008 0.00284 -0.00127 0.00155 1.88215 A21 1.95070 -0.00030 -0.00119 0.00063 -0.00055 1.95015 A22 1.89741 -0.00002 0.00130 0.00053 0.00180 1.89920 A23 1.92561 0.00006 -0.00260 0.00094 -0.00165 1.92395 A24 1.92872 0.00000 -0.00245 -0.00111 -0.00356 1.92516 A25 1.90376 -0.00004 0.00138 -0.00089 0.00049 1.90425 A26 1.90302 -0.00003 0.00208 -0.00101 0.00106 1.90408 A27 1.89393 -0.00028 0.00140 -0.00185 -0.00045 1.89348 A28 1.92531 0.00007 -0.00150 0.00111 -0.00039 1.92493 A29 1.91817 0.00014 -0.00128 0.00143 0.00015 1.91832 A30 1.91921 0.00013 -0.00195 0.00111 -0.00084 1.91837 A31 3.12282 0.00011 0.00078 0.00160 0.00238 3.12520 A32 3.15341 -0.00007 -0.00058 -0.00111 -0.00169 3.15172 D1 -3.11050 -0.00012 -0.00164 -0.01412 -0.01575 -3.12625 D2 -1.01074 -0.00011 -0.00188 -0.01396 -0.01584 -1.02658 D3 1.08396 -0.00013 -0.00173 -0.01427 -0.01600 1.06797 D4 -0.99602 0.00002 -0.00218 -0.01071 -0.01290 -1.00892 D5 1.10373 0.00003 -0.00243 -0.01055 -0.01299 1.09075 D6 -3.08475 0.00002 -0.00227 -0.01087 -0.01314 -3.09789 D7 1.07477 -0.00009 -0.00205 -0.01286 -0.01491 1.05985 D8 -3.10866 -0.00008 -0.00230 -0.01270 -0.01500 -3.12367 D9 -1.01396 -0.00010 -0.00214 -0.01301 -0.01516 -1.02912 D10 1.09040 -0.00005 -0.00186 -0.01113 -0.01299 1.07741 D11 -3.09146 -0.00006 -0.00148 -0.01128 -0.01276 -3.10422 D12 -1.00203 -0.00008 -0.00148 -0.01163 -0.01310 -1.01514 D13 -1.02641 -0.00007 -0.00127 -0.01302 -0.01429 -1.04070 D14 1.07491 -0.00008 -0.00089 -0.01317 -0.01406 1.06086 D15 -3.11885 -0.00010 -0.00088 -0.01352 -0.01440 -3.13325 D16 -3.09576 -0.00001 -0.00114 -0.01204 -0.01318 -3.10893 D17 -0.99443 -0.00002 -0.00076 -0.01219 -0.01294 -1.00738 D18 1.09499 -0.00004 -0.00075 -0.01254 -0.01329 1.08170 D19 3.13552 -0.00004 -0.00237 -0.01035 -0.01270 3.12281 D20 1.09185 -0.00016 -0.00659 -0.01044 -0.01705 1.07480 D21 -1.03037 -0.00002 -0.00470 -0.00861 -0.01331 -1.04368 D22 -1.03691 0.00005 -0.00273 -0.00783 -0.01055 -1.04746 D23 -3.08058 -0.00008 -0.00695 -0.00793 -0.01489 -3.09547 D24 1.08039 0.00007 -0.00506 -0.00610 -0.01116 1.06923 D25 1.04907 -0.00001 -0.00283 -0.00870 -0.01153 1.03754 D26 -0.99460 -0.00013 -0.00706 -0.00880 -0.01587 -1.01046 D27 -3.11681 0.00001 -0.00517 -0.00697 -0.01214 -3.12895 D28 -3.08568 -0.00009 -0.03095 -0.00821 -0.03915 -3.12484 D29 -0.98217 -0.00006 -0.03069 -0.00800 -0.03869 -1.02085 D30 1.10808 -0.00008 -0.03102 -0.00833 -0.03935 1.06873 D31 1.09905 -0.00013 -0.03136 -0.00819 -0.03955 1.05950 D32 -3.08062 -0.00009 -0.03111 -0.00798 -0.03908 -3.11970 D33 -0.99037 -0.00011 -0.03144 -0.00831 -0.03974 -1.03012 D34 -0.99140 -0.00020 -0.03105 -0.00955 -0.04060 -1.03200 D35 1.11212 -0.00016 -0.03080 -0.00934 -0.04013 1.07198 D36 -3.08082 -0.00018 -0.03113 -0.00967 -0.04080 -3.12162 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.073286 0.001800 NO RMS Displacement 0.017496 0.001200 NO Predicted change in Energy=-4.179218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.208164 -1.069253 -2.907338 2 6 0 -2.719990 -1.086121 -2.973592 3 1 0 -3.107083 -1.582058 -2.082929 4 1 0 -3.085652 -0.060988 -3.022290 5 1 0 -3.017354 -1.635413 -3.866419 6 6 0 -0.652885 -0.364839 -4.126127 7 1 0 -1.004057 0.666651 -4.131832 8 1 0 0.436289 -0.393348 -4.084755 9 1 0 -1.006919 -0.886674 -5.014896 10 6 0 -0.745178 -0.361855 -1.636746 11 1 0 0.347662 -0.388625 -1.618304 12 1 0 -1.126167 -0.926122 -0.781521 13 6 0 -1.217627 1.019196 -1.583815 14 7 0 -1.601671 2.113055 -1.562000 15 6 0 -0.690041 -2.487599 -2.864989 16 1 0 0.398194 -2.468223 -2.800119 17 1 0 -1.111560 -2.995580 -1.997168 18 1 0 -0.998372 -2.995528 -3.778390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513370 0.000000 3 H 2.132724 1.090448 0.000000 4 H 2.134191 1.089485 1.787880 0.000000 5 H 2.124509 1.089627 1.786543 1.787745 0.000000 6 C 1.513268 2.474168 3.417509 2.688705 2.696761 7 H 2.134106 2.712592 3.698299 2.468518 3.069741 8 H 2.132460 3.417121 4.239791 3.693693 3.676690 9 H 2.125002 2.672324 3.672967 2.995558 2.433405 10 C 1.526163 2.492309 2.695658 2.736435 3.428728 11 H 2.132008 3.425462 3.684484 3.723730 4.234599 12 H 2.132208 2.714968 2.459257 3.099853 3.687313 13 C 2.472534 2.936143 3.253564 2.593362 3.936527 14 N 3.477335 3.671233 4.023865 3.010167 4.622284 15 C 1.510613 2.469135 2.696982 3.413523 2.673101 16 H 2.132838 3.415167 3.686003 4.240439 3.673763 17 H 2.132716 2.680762 2.446939 3.682356 2.996031 18 H 2.124448 2.693975 3.052728 3.679667 2.435970 6 7 8 9 10 6 C 0.000000 7 H 1.089645 0.000000 8 H 1.090333 1.788969 0.000000 9 H 1.089753 1.786793 1.786444 0.000000 10 C 2.491093 2.711144 2.718383 3.428680 0.000000 11 H 2.700154 3.042791 2.468047 3.690498 1.093323 12 H 3.424241 3.711661 3.692760 4.235238 1.093142 13 C 2.949209 2.581142 3.314427 3.930529 1.460586 14 N 3.689837 3.008864 4.098735 4.612439 2.619989 15 C 2.469405 3.413619 2.672516 2.699162 2.455690 16 H 2.699498 3.683368 2.440666 3.062822 2.664117 17 H 3.415208 4.240317 3.677699 3.683086 2.683402 18 H 2.675969 3.679200 2.987216 2.444645 3.403966 11 12 13 14 15 11 H 0.000000 12 H 1.777999 0.000000 13 C 2.105535 2.106253 0.000000 14 N 3.171982 3.173618 1.159522 0.000000 15 C 2.652686 2.639935 3.770593 4.867737 0.000000 16 H 2.392481 2.962514 4.031422 5.149806 1.090339 17 H 3.011491 2.400139 4.037392 5.150507 1.090338 18 H 3.643312 3.644173 4.580638 5.601247 1.089661 16 17 18 16 H 0.000000 17 H 1.789467 0.000000 18 H 1.784786 1.784815 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.667041 -0.018509 -0.000102 2 6 0 0.578085 -0.902402 1.225096 3 1 0 0.614153 -0.275289 2.116447 4 1 0 -0.357575 -1.459719 1.194824 5 1 0 1.425495 -1.587301 1.215290 6 6 0 0.596687 -0.870445 -1.248795 7 1 0 -0.361647 -1.388473 -1.272662 8 1 0 0.700129 -0.225997 -2.122186 9 1 0 1.412665 -1.592109 -1.218077 10 6 0 -0.468439 1.001221 0.003371 11 1 0 -0.356531 1.629443 -0.884418 12 1 0 -0.355218 1.625461 0.893576 13 6 0 -1.777394 0.353188 0.001925 14 7 0 -2.806492 -0.181080 -0.000579 15 6 0 1.973262 0.740002 0.019850 16 1 0 2.023494 1.387281 -0.856133 17 1 0 2.026852 1.334107 0.932540 18 1 0 2.791132 0.020333 -0.003109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782811 1.7561305 1.7394478 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9344884784 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009839 -0.001315 -0.000370 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393746174 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0099 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 7 0.000095248 0.000077192 0.000165346 2 6 -0.000377380 0.000084527 0.000109719 3 1 0.000080236 -0.000114247 0.000004466 4 1 0.000037413 0.000132688 0.000043241 5 1 0.000047348 0.000032043 -0.000120654 6 6 0.000024078 0.000203486 -0.000415916 7 1 -0.000080359 0.000047305 0.000069497 8 1 0.000075966 0.000051584 0.000126395 9 1 0.000023294 -0.000151738 0.000059783 10 6 -0.000225714 0.000930462 -0.000053499 11 1 0.000120921 -0.000227596 0.000014693 12 1 -0.000024699 -0.000251106 0.000109322 13 6 0.000154696 -0.000497573 -0.000105029 14 7 -0.000083418 0.000180624 -0.000006093 15 6 0.000154136 -0.000563858 0.000010825 16 1 0.000037587 0.000034884 -0.000041658 17 1 -0.000011412 0.000032838 0.000067577 18 1 -0.000047939 -0.000001517 -0.000038016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930462 RMS 0.000205566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512744 RMS 0.000105515 Search for a local minimum. Step number 7 out of a maximum of 95 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 4 5 6 7 DE= -4.59D-05 DEPred=-4.18D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.8839D+00 4.1869D-01 Trust test= 1.10D+00 RLast= 1.40D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00487 0.00766 0.00776 0.05042 Eigenvalues --- 0.05075 0.05241 0.05350 0.05378 0.05874 Eigenvalues --- 0.06130 0.06152 0.06156 0.06208 0.06229 Eigenvalues --- 0.06237 0.06844 0.14401 0.14801 0.15963 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16049 0.16463 0.18344 Eigenvalues --- 0.24246 0.30712 0.35739 0.36005 0.36603 Eigenvalues --- 0.37159 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37284 0.37409 Eigenvalues --- 0.37929 0.42383 1.37745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.33570821D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29548 -0.23692 -0.08547 0.08127 -0.05437 Iteration 1 RMS(Cart)= 0.01033868 RMS(Int)= 0.00007077 Iteration 2 RMS(Cart)= 0.00007414 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85986 0.00021 -0.00048 0.00047 -0.00001 2.85984 R2 2.85966 0.00021 -0.00041 0.00044 0.00004 2.85970 R3 2.88403 0.00001 -0.00068 -0.00011 -0.00079 2.88324 R4 2.85465 0.00051 -0.00162 0.00162 0.00000 2.85464 R5 2.06065 0.00003 0.00002 0.00000 0.00002 2.06067 R6 2.05883 0.00011 0.00002 0.00022 0.00024 2.05906 R7 2.05910 0.00007 -0.00003 0.00010 0.00007 2.05917 R8 2.05913 0.00007 -0.00007 0.00012 0.00005 2.05918 R9 2.06043 0.00008 -0.00002 0.00013 0.00010 2.06053 R10 2.05934 0.00002 0.00003 -0.00003 0.00000 2.05934 R11 2.06608 0.00013 -0.00006 0.00019 0.00013 2.06621 R12 2.06574 0.00022 -0.00012 0.00043 0.00031 2.06605 R13 2.76011 -0.00033 0.00037 -0.00033 0.00004 2.76015 R14 2.19118 0.00020 -0.00003 0.00009 0.00006 2.19124 R15 2.06044 0.00004 0.00005 0.00000 0.00005 2.06050 R16 2.06044 0.00004 0.00013 0.00000 0.00012 2.06056 R17 2.05916 0.00005 0.00007 0.00000 0.00007 2.05923 A1 1.91399 0.00000 0.00027 -0.00063 -0.00037 1.91362 A2 1.92268 -0.00006 0.00007 -0.00102 -0.00095 1.92173 A3 1.91070 0.00002 -0.00022 0.00071 0.00049 1.91120 A4 1.92138 -0.00002 0.00084 -0.00076 0.00008 1.92146 A5 1.91111 0.00000 -0.00057 0.00067 0.00011 1.91122 A6 1.88369 0.00006 -0.00040 0.00107 0.00067 1.88436 A7 1.90068 -0.00010 0.00018 -0.00041 -0.00022 1.90046 A8 1.90366 -0.00008 0.00010 -0.00009 0.00001 1.90367 A9 1.89032 -0.00007 0.00043 -0.00033 0.00010 1.89043 A10 1.92336 0.00011 -0.00017 0.00050 0.00033 1.92369 A11 1.92103 0.00008 -0.00025 0.00028 0.00003 1.92106 A12 1.92422 0.00006 -0.00027 0.00002 -0.00025 1.92397 A13 1.90351 -0.00009 0.00034 -0.00021 0.00013 1.90364 A14 1.90056 -0.00008 0.00021 -0.00042 -0.00021 1.90035 A15 1.89099 -0.00013 0.00017 -0.00056 -0.00039 1.89060 A16 1.92505 0.00006 -0.00020 -0.00009 -0.00029 1.92476 A17 1.92232 0.00014 -0.00022 0.00081 0.00060 1.92291 A18 1.92086 0.00010 -0.00029 0.00044 0.00016 1.92101 A19 1.88171 -0.00010 0.00039 -0.00029 0.00010 1.88180 A20 1.88215 -0.00012 0.00009 -0.00036 -0.00027 1.88188 A21 1.95015 -0.00015 0.00046 -0.00053 -0.00007 1.95007 A22 1.89920 0.00000 0.00030 -0.00070 -0.00039 1.89881 A23 1.92395 0.00019 -0.00032 0.00099 0.00066 1.92462 A24 1.92516 0.00017 -0.00088 0.00083 -0.00005 1.92511 A25 1.90425 -0.00004 -0.00013 0.00027 0.00014 1.90439 A26 1.90408 -0.00006 0.00006 0.00028 0.00034 1.90442 A27 1.89348 -0.00003 -0.00017 0.00047 0.00029 1.89377 A28 1.92493 0.00005 0.00009 -0.00031 -0.00022 1.92471 A29 1.91832 0.00003 0.00025 -0.00040 -0.00014 1.91818 A30 1.91837 0.00005 -0.00010 -0.00029 -0.00039 1.91797 A31 3.12520 -0.00005 0.00024 -0.00121 -0.00097 3.12423 A32 3.15172 -0.00001 -0.00023 -0.00013 -0.00036 3.15136 D1 -3.12625 -0.00003 -0.00527 -0.00715 -0.01242 -3.13867 D2 -1.02658 -0.00001 -0.00530 -0.00685 -0.01215 -1.03873 D3 1.06797 -0.00003 -0.00532 -0.00707 -0.01239 1.05558 D4 -1.00892 -0.00009 -0.00401 -0.00916 -0.01318 -1.02209 D5 1.09075 -0.00008 -0.00405 -0.00886 -0.01290 1.07784 D6 -3.09789 -0.00009 -0.00406 -0.00908 -0.01314 -3.11104 D7 1.05985 -0.00005 -0.00460 -0.00803 -0.01263 1.04722 D8 -3.12367 -0.00003 -0.00463 -0.00773 -0.01236 -3.13603 D9 -1.02912 -0.00005 -0.00465 -0.00795 -0.01260 -1.04172 D10 1.07741 -0.00007 -0.00399 -0.00839 -0.01238 1.06504 D11 -3.10422 -0.00010 -0.00390 -0.00888 -0.01278 -3.11699 D12 -1.01514 -0.00010 -0.00403 -0.00891 -0.01294 -1.02808 D13 -1.04070 0.00002 -0.00478 -0.00623 -0.01101 -1.05170 D14 1.06086 -0.00001 -0.00469 -0.00672 -0.01141 1.04945 D15 -3.13325 -0.00001 -0.00482 -0.00675 -0.01157 3.13837 D16 -3.10893 -0.00004 -0.00445 -0.00749 -0.01193 -3.12087 D17 -1.00738 -0.00007 -0.00436 -0.00798 -0.01233 -1.01971 D18 1.08170 -0.00007 -0.00448 -0.00801 -0.01249 1.06921 D19 3.12281 -0.00006 -0.00472 -0.00349 -0.00821 3.11460 D20 1.07480 0.00006 -0.00533 -0.00233 -0.00766 1.06714 D21 -1.04368 0.00002 -0.00458 -0.00279 -0.00737 -1.05105 D22 -1.04746 -0.00011 -0.00380 -0.00544 -0.00924 -1.05670 D23 -3.09547 0.00001 -0.00441 -0.00427 -0.00869 -3.10416 D24 1.06923 -0.00004 -0.00367 -0.00473 -0.00840 1.06083 D25 1.03754 -0.00008 -0.00425 -0.00441 -0.00866 1.02888 D26 -1.01046 0.00003 -0.00486 -0.00325 -0.00811 -1.01857 D27 -3.12895 -0.00001 -0.00411 -0.00371 -0.00782 -3.13677 D28 -3.12484 -0.00001 -0.01328 -0.00509 -0.01837 3.13998 D29 -1.02085 -0.00001 -0.01321 -0.00514 -0.01834 -1.03920 D30 1.06873 -0.00001 -0.01340 -0.00505 -0.01845 1.05028 D31 1.05950 -0.00002 -0.01312 -0.00517 -0.01829 1.04122 D32 -3.11970 -0.00003 -0.01305 -0.00522 -0.01826 -3.13796 D33 -1.03012 -0.00002 -0.01324 -0.00513 -0.01837 -1.04848 D34 -1.03200 -0.00004 -0.01356 -0.00527 -0.01883 -1.05083 D35 1.07198 -0.00004 -0.01349 -0.00532 -0.01881 1.05317 D36 -3.12162 -0.00003 -0.01369 -0.00523 -0.01892 -3.14053 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.035197 0.001800 NO RMS Displacement 0.010338 0.001200 NO Predicted change in Energy=-7.913354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.208446 -1.069745 -2.906773 2 6 0 -2.720218 -1.086775 -2.974000 3 1 0 -3.107169 -1.595067 -2.090251 4 1 0 -3.086622 -0.061223 -3.009247 5 1 0 -3.016877 -1.624138 -3.874335 6 6 0 -0.653022 -0.363732 -4.124594 7 1 0 -1.014689 0.664104 -4.136077 8 1 0 0.436157 -0.380623 -4.076120 9 1 0 -0.995980 -0.892792 -5.013436 10 6 0 -0.747869 -0.362774 -1.635570 11 1 0 0.344738 -0.396279 -1.611208 12 1 0 -1.136588 -0.923448 -0.781252 13 6 0 -1.212949 1.020977 -1.587558 14 7 0 -1.592359 2.116559 -1.569867 15 6 0 -0.689438 -2.487795 -2.865420 16 1 0 0.399753 -2.468122 -2.818744 17 1 0 -1.096249 -2.991486 -1.988052 18 1 0 -1.012747 -3.000963 -3.770723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513363 0.000000 3 H 2.132562 1.090460 0.000000 4 H 2.134283 1.089610 1.788198 0.000000 5 H 2.124606 1.089664 1.786604 1.787721 0.000000 6 C 1.513287 2.473855 3.417247 2.694053 2.690551 7 H 2.134236 2.706443 3.696989 2.467540 3.051773 8 H 2.132365 3.417020 4.239541 3.694618 3.675661 9 H 2.124731 2.677672 3.673598 3.013148 2.432374 10 C 1.525744 2.491131 2.700292 2.729045 3.428046 11 H 2.131766 3.424609 3.685409 3.720351 4.234364 12 H 2.131761 2.709743 2.459215 3.083833 3.686952 13 C 2.472139 2.938827 3.268709 2.589017 3.934481 14 N 3.476671 3.674915 4.042476 3.007885 4.618727 15 C 1.510611 2.469558 2.691333 3.414005 2.679698 16 H 2.132958 3.415618 3.686656 4.240786 3.674226 17 H 2.133008 2.690222 2.450353 3.686579 3.019357 18 H 2.124690 2.685953 3.031029 3.677346 2.433705 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 H 1.090387 1.788855 0.000000 9 H 1.089754 1.787186 1.786587 0.000000 10 C 2.490831 2.716285 2.712659 3.428185 0.000000 11 H 2.704384 3.057354 2.466656 3.690421 1.093393 12 H 3.424187 3.713493 3.691116 4.234630 1.093306 13 C 2.944061 2.581010 3.298026 3.930169 1.460607 14 N 3.682503 3.004789 4.078247 4.611944 2.620033 15 C 2.469512 3.413917 2.678233 2.692949 2.455944 16 H 2.691103 3.680605 2.437206 3.040791 2.673841 17 H 3.415604 4.240755 3.677622 3.683412 2.675021 18 H 2.685072 3.683233 3.009779 2.447244 3.404274 11 12 13 14 15 11 H 0.000000 12 H 1.777938 0.000000 13 C 2.106078 2.106360 0.000000 14 N 3.173075 3.173529 1.159553 0.000000 15 C 2.648964 2.644027 3.770740 4.867628 0.000000 16 H 2.398688 2.982907 4.036142 5.152427 1.090368 17 H 2.992249 2.394738 4.034089 5.149089 1.090401 18 H 3.645635 3.642574 4.580644 5.600781 1.089699 16 17 18 16 H 0.000000 17 H 1.789408 0.000000 18 H 1.784751 1.784652 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.667085 -0.018363 -0.000037 2 6 0 0.582261 -0.892348 1.232530 3 1 0 0.635974 -0.259113 2.118664 4 1 0 -0.360030 -1.439245 1.217046 5 1 0 1.421563 -1.587136 1.218020 6 6 0 0.589918 -0.880561 -1.241285 7 1 0 -0.364046 -1.407111 -1.250281 8 1 0 0.677343 -0.241784 -2.120640 9 1 0 1.412943 -1.594331 -1.214328 10 6 0 -0.467675 1.001546 0.001054 11 1 0 -0.354799 1.628630 -0.887502 12 1 0 -0.354416 1.627238 0.890435 13 6 0 -1.776860 0.353929 0.000442 14 7 0 -2.805792 -0.180731 -0.000230 15 6 0 1.974172 0.738875 0.007617 16 1 0 2.029342 1.364887 -0.883432 17 1 0 2.024730 1.354855 0.905941 18 1 0 2.791454 0.018118 0.005802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4794724 1.7566761 1.7400018 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9586675860 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004153 -0.000995 0.000263 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393757668 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0099 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 7 -0.000051557 0.000170131 0.000021748 2 6 -0.000424842 0.000003192 0.000076926 3 1 0.000062091 -0.000081269 0.000007229 4 1 0.000069909 0.000061976 0.000024278 5 1 0.000043558 0.000018449 -0.000076770 6 6 0.000087101 0.000147862 -0.000431597 7 1 -0.000062483 0.000000874 0.000066213 8 1 0.000042268 0.000031300 0.000080600 9 1 0.000018856 -0.000099773 0.000037735 10 6 -0.000077668 0.000821131 0.000174473 11 1 0.000085553 -0.000165683 0.000009819 12 1 0.000017206 -0.000164950 0.000056656 13 6 0.000110178 -0.000457608 -0.000069796 14 7 -0.000033160 0.000119304 0.000003573 15 6 0.000173318 -0.000614501 0.000038115 16 1 0.000015309 0.000077539 0.000019849 17 1 -0.000061580 0.000065041 0.000021066 18 1 -0.000014059 0.000066984 -0.000060118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821131 RMS 0.000189641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419593 RMS 0.000093030 Search for a local minimum. Step number 8 out of a maximum of 95 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 8 DE= -1.15D-05 DEPred=-7.91D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 2.8839D+00 2.4120D-01 Trust test= 1.45D+00 RLast= 8.04D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00484 0.00766 0.00769 0.05046 Eigenvalues --- 0.05079 0.05254 0.05346 0.05456 0.05876 Eigenvalues --- 0.06128 0.06148 0.06157 0.06205 0.06230 Eigenvalues --- 0.06239 0.06763 0.14445 0.14810 0.15965 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16031 0.16054 0.16621 0.18253 Eigenvalues --- 0.23991 0.31232 0.35743 0.35893 0.36594 Eigenvalues --- 0.37184 0.37225 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.37324 Eigenvalues --- 0.38826 0.41301 1.37586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.59356150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84882 -0.81028 -0.14858 -0.00029 0.11034 Iteration 1 RMS(Cart)= 0.00726073 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 0.00025 0.00057 0.00041 0.00098 2.86082 R2 2.85970 0.00027 0.00066 0.00045 0.00111 2.86081 R3 2.88324 0.00025 -0.00040 0.00105 0.00065 2.88388 R4 2.85464 0.00042 0.00116 0.00049 0.00165 2.85629 R5 2.06067 0.00002 0.00021 -0.00017 0.00004 2.06072 R6 2.05906 0.00003 0.00048 -0.00034 0.00014 2.05920 R7 2.05917 0.00004 0.00034 -0.00020 0.00015 2.05932 R8 2.05918 0.00002 0.00029 -0.00028 0.00001 2.05919 R9 2.06053 0.00005 0.00039 -0.00022 0.00017 2.06070 R10 2.05934 0.00001 0.00017 -0.00018 -0.00001 2.05933 R11 2.06621 0.00009 0.00046 -0.00016 0.00030 2.06652 R12 2.06605 0.00012 0.00078 -0.00030 0.00048 2.06653 R13 2.76015 -0.00035 -0.00142 0.00016 -0.00126 2.75889 R14 2.19124 0.00012 0.00023 -0.00011 0.00012 2.19136 R15 2.06050 0.00002 0.00027 -0.00022 0.00004 2.06054 R16 2.06056 0.00001 0.00031 -0.00029 0.00001 2.06057 R17 2.05923 0.00002 0.00028 -0.00024 0.00004 2.05927 A1 1.91362 0.00000 -0.00032 0.00021 -0.00011 1.91351 A2 1.92173 0.00000 -0.00082 0.00067 -0.00015 1.92158 A3 1.91120 -0.00001 0.00032 -0.00037 -0.00005 1.91115 A4 1.92146 0.00000 0.00012 0.00020 0.00032 1.92178 A5 1.91122 0.00000 0.00020 -0.00028 -0.00008 1.91113 A6 1.88436 0.00000 0.00052 -0.00045 0.00007 1.88443 A7 1.90046 -0.00007 -0.00054 0.00002 -0.00051 1.89994 A8 1.90367 -0.00010 -0.00053 -0.00021 -0.00074 1.90293 A9 1.89043 -0.00006 -0.00035 0.00001 -0.00034 1.89009 A10 1.92369 0.00010 0.00081 0.00018 0.00099 1.92467 A11 1.92106 0.00006 0.00039 0.00003 0.00042 1.92149 A12 1.92397 0.00006 0.00017 -0.00003 0.00013 1.92410 A13 1.90364 -0.00010 -0.00042 -0.00026 -0.00068 1.90296 A14 1.90035 -0.00005 -0.00061 0.00019 -0.00043 1.89993 A15 1.89060 -0.00008 -0.00075 0.00018 -0.00057 1.89002 A16 1.92476 0.00006 0.00007 -0.00007 0.00000 1.92476 A17 1.92291 0.00010 0.00111 0.00002 0.00114 1.92405 A18 1.92101 0.00006 0.00055 -0.00006 0.00049 1.92151 A19 1.88180 -0.00009 -0.00062 0.00004 -0.00057 1.88123 A20 1.88188 -0.00008 -0.00120 0.00052 -0.00067 1.88122 A21 1.95007 -0.00006 0.00007 0.00006 0.00014 1.95021 A22 1.89881 -0.00001 -0.00066 -0.00057 -0.00122 1.89760 A23 1.92462 0.00012 0.00152 -0.00011 0.00142 1.92603 A24 1.92511 0.00011 0.00075 0.00004 0.00079 1.92589 A25 1.90439 -0.00008 -0.00027 -0.00031 -0.00058 1.90381 A26 1.90442 -0.00010 -0.00042 -0.00017 -0.00059 1.90383 A27 1.89377 -0.00008 -0.00033 -0.00021 -0.00053 1.89324 A28 1.92471 0.00009 0.00030 0.00020 0.00050 1.92521 A29 1.91818 0.00008 0.00030 0.00022 0.00052 1.91869 A30 1.91797 0.00009 0.00040 0.00024 0.00065 1.91862 A31 3.12423 0.00001 -0.00074 0.00111 0.00037 3.12459 A32 3.15136 0.00001 -0.00031 0.00036 0.00005 3.15141 D1 -3.13867 -0.00004 -0.01012 -0.00247 -0.01259 3.13193 D2 -1.03873 -0.00002 -0.00977 -0.00237 -0.01214 -1.05087 D3 1.05558 -0.00004 -0.01008 -0.00252 -0.01260 1.04297 D4 -1.02209 -0.00003 -0.01070 -0.00166 -0.01235 -1.03445 D5 1.07784 -0.00002 -0.01035 -0.00156 -0.01191 1.06594 D6 -3.11104 -0.00003 -0.01066 -0.00171 -0.01237 -3.12341 D7 1.04722 -0.00004 -0.01036 -0.00202 -0.01239 1.03483 D8 -3.13603 -0.00002 -0.01002 -0.00192 -0.01194 3.13522 D9 -1.04172 -0.00004 -0.01033 -0.00208 -0.01241 -1.05412 D10 1.06504 -0.00002 -0.01022 -0.00181 -0.01202 1.05301 D11 -3.11699 -0.00004 -0.01074 -0.00194 -0.01268 -3.12968 D12 -1.02808 -0.00004 -0.01087 -0.00179 -0.01267 -1.04074 D13 -1.05170 -0.00002 -0.00907 -0.00291 -0.01197 -1.06367 D14 1.04945 -0.00004 -0.00959 -0.00304 -0.01263 1.03682 D15 3.13837 -0.00004 -0.00972 -0.00289 -0.01261 3.12576 D16 -3.12087 -0.00002 -0.00990 -0.00231 -0.01220 -3.13307 D17 -1.01971 -0.00004 -0.01042 -0.00244 -0.01286 -1.03257 D18 1.06921 -0.00004 -0.01056 -0.00229 -0.01285 1.05636 D19 3.11460 -0.00006 -0.00577 -0.00107 -0.00684 3.10776 D20 1.06714 0.00004 -0.00406 -0.00070 -0.00476 1.06239 D21 -1.05105 -0.00001 -0.00424 -0.00113 -0.00538 -1.05643 D22 -1.05670 -0.00006 -0.00662 -0.00024 -0.00687 -1.06357 D23 -3.10416 0.00004 -0.00492 0.00013 -0.00478 -3.10894 D24 1.06083 0.00000 -0.00509 -0.00031 -0.00540 1.05543 D25 1.02888 -0.00006 -0.00599 -0.00074 -0.00674 1.02214 D26 -1.01857 0.00004 -0.00429 -0.00037 -0.00465 -1.02323 D27 -3.13677 0.00000 -0.00447 -0.00081 -0.00527 3.14114 D28 3.13998 0.00002 -0.00037 -0.00064 -0.00101 3.13897 D29 -1.03920 0.00001 -0.00042 -0.00068 -0.00111 -1.04030 D30 1.05028 0.00002 -0.00038 -0.00061 -0.00098 1.04930 D31 1.04122 0.00002 -0.00030 -0.00049 -0.00079 1.04043 D32 -3.13796 0.00001 -0.00035 -0.00054 -0.00089 -3.13885 D33 -1.04848 0.00002 -0.00030 -0.00046 -0.00076 -1.04925 D34 -1.05083 0.00001 -0.00087 -0.00031 -0.00118 -1.05201 D35 1.05317 0.00001 -0.00093 -0.00035 -0.00127 1.05190 D36 -3.14053 0.00002 -0.00088 -0.00027 -0.00115 3.14150 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.024874 0.001800 NO RMS Displacement 0.007261 0.001200 NO Predicted change in Energy=-2.432692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.209073 -1.069695 -2.906462 2 6 0 -2.721376 -1.087436 -2.973271 3 1 0 -3.106905 -1.607126 -2.095522 4 1 0 -3.088082 -0.061562 -2.996084 5 1 0 -3.017555 -1.613983 -3.880225 6 6 0 -0.654268 -0.363354 -4.125103 7 1 0 -1.026690 0.660556 -4.142593 8 1 0 0.434812 -0.368547 -4.070145 9 1 0 -0.986912 -0.900729 -5.012870 10 6 0 -0.748575 -0.362373 -1.635016 11 1 0 0.343931 -0.401773 -1.607833 12 1 0 -1.141360 -0.921129 -0.780975 13 6 0 -1.208014 1.022665 -1.590110 14 7 0 -1.582879 2.119910 -1.574617 15 6 0 -0.689158 -2.488346 -2.865259 16 1 0 0.400095 -2.467602 -2.819946 17 1 0 -1.094928 -2.991341 -1.987000 18 1 0 -1.013637 -3.001458 -3.770201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513881 0.000000 3 H 2.132656 1.090484 0.000000 4 H 2.134253 1.089684 1.788892 0.000000 5 H 2.124869 1.089743 1.786952 1.787928 0.000000 6 C 1.513873 2.474661 3.417836 2.699854 2.684989 7 H 2.134256 2.700879 3.695968 2.466834 3.034123 8 H 2.132633 3.417814 4.239926 3.695758 3.675053 9 H 2.124820 2.683876 3.674818 3.030931 2.432103 10 C 1.526086 2.491703 2.706141 2.723286 3.428668 11 H 2.131754 3.425005 3.687680 3.717754 4.234714 12 H 2.131749 2.707447 2.462112 3.071693 3.688564 13 C 2.471993 2.942095 3.282839 2.585917 3.933316 14 N 3.476653 3.679602 4.060147 3.007495 4.616934 15 C 1.511484 2.470653 2.685991 3.414855 2.686280 16 H 2.133319 3.416423 3.682969 4.241159 3.678748 17 H 2.133345 2.691267 2.444562 3.684361 3.029507 18 H 2.125076 2.686065 3.021669 3.680430 2.439852 6 7 8 9 10 6 C 0.000000 7 H 1.089677 0.000000 8 H 1.090478 1.788936 0.000000 9 H 1.089750 1.787897 1.786965 0.000000 10 C 2.491872 2.722439 2.707452 3.428780 0.000000 11 H 2.708232 3.071181 2.464212 3.689765 1.093554 12 H 3.425137 3.716901 3.688943 4.234762 1.093561 13 C 2.941746 2.584409 3.284040 3.932380 1.459941 14 N 3.678844 3.005588 4.060930 4.615303 2.619435 15 C 2.470631 3.414834 2.684885 2.687269 2.456989 16 H 2.691278 3.683813 2.443406 3.031137 2.674975 17 H 3.416428 4.241177 3.682206 3.679431 2.674944 18 H 2.686018 3.680922 3.019965 2.440902 3.405002 11 12 13 14 15 11 H 0.000000 12 H 1.777502 0.000000 13 C 2.106625 2.106532 0.000000 14 N 3.173734 3.173756 1.159617 0.000000 15 C 2.646163 2.646677 3.771262 4.868318 0.000000 16 H 2.395834 2.987484 4.034906 5.150562 1.090392 17 H 2.986627 2.396336 4.035164 5.151023 1.090409 18 H 3.643787 3.644112 4.580845 5.601163 1.089719 16 17 18 16 H 0.000000 17 H 1.789746 0.000000 18 H 1.785111 1.785081 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.666934 -0.018397 -0.000006 2 6 0 0.586572 -0.884953 1.238727 3 1 0 0.655984 -0.246918 2.120344 4 1 0 -0.361240 -1.422590 1.235364 5 1 0 1.418943 -1.588023 1.218939 6 6 0 0.585894 -0.888876 -1.235931 7 1 0 -0.362849 -1.424846 -1.231468 8 1 0 0.657133 -0.253867 -2.119577 9 1 0 1.416994 -1.593367 -1.213158 10 6 0 -0.468358 1.001432 -0.001136 11 1 0 -0.354256 1.627343 -0.890561 12 1 0 -0.354278 1.629270 0.886941 13 6 0 -1.776859 0.353934 -0.000336 14 7 0 -2.805934 -0.180588 0.000081 15 6 0 1.974636 0.739558 -0.001583 16 1 0 2.026495 1.359024 -0.897422 17 1 0 2.027078 1.361792 0.892322 18 1 0 2.791689 0.018510 -0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4771365 1.7562684 1.7395345 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9085099608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002989 -0.000856 -0.000032 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=85137727. 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) = -306.393763681 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0099 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 7 -0.000059302 -0.000024859 -0.000085589 2 6 -0.000063986 -0.000001770 0.000020441 3 1 0.000016998 0.000000587 -0.000010860 4 1 0.000012068 -0.000004061 0.000001720 5 1 0.000015744 0.000008746 0.000000108 6 6 0.000040971 0.000020427 -0.000041638 7 1 -0.000005223 -0.000007874 0.000006051 8 1 -0.000012237 0.000001773 0.000011310 9 1 0.000002204 -0.000005236 0.000016271 10 6 0.000044266 0.000081867 0.000141692 11 1 -0.000010640 -0.000007185 -0.000017949 12 1 0.000008307 -0.000019291 -0.000028651 13 6 0.000011259 0.000007311 -0.000010877 14 7 -0.000005667 -0.000024244 -0.000007698 15 6 0.000033340 -0.000119580 0.000021480 16 1 -0.000004982 0.000029295 -0.000005243 17 1 -0.000014262 0.000032328 -0.000003979 18 1 -0.000008858 0.000031766 -0.000006589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141692 RMS 0.000036527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095219 RMS 0.000018321 Search for a local minimum. Step number 9 out of a maximum of 95 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 8 9 DE= -6.01D-06 DEPred=-2.43D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 2.8839D+00 1.6677D-01 Trust test= 2.47D+00 RLast= 5.56D-02 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00417 0.00754 0.00766 0.05043 Eigenvalues --- 0.05103 0.05255 0.05349 0.05502 0.05872 Eigenvalues --- 0.06124 0.06139 0.06163 0.06206 0.06235 Eigenvalues --- 0.06244 0.06366 0.14344 0.14815 0.15580 Eigenvalues --- 0.15977 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16044 0.16050 0.16294 0.16693 Eigenvalues --- 0.23375 0.29108 0.35570 0.35751 0.36466 Eigenvalues --- 0.36821 0.37220 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37239 0.37301 Eigenvalues --- 0.37931 0.40749 1.37510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.12368153D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09128 -0.09188 -0.00904 -0.00450 0.01414 Iteration 1 RMS(Cart)= 0.00058523 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86082 0.00002 0.00018 -0.00005 0.00013 2.86095 R2 2.86081 0.00002 0.00019 -0.00005 0.00014 2.86095 R3 2.88388 0.00010 0.00022 0.00016 0.00038 2.88426 R4 2.85629 0.00003 0.00025 -0.00005 0.00020 2.85649 R5 2.06072 -0.00001 0.00000 -0.00004 -0.00004 2.06068 R6 2.05920 -0.00001 0.00001 -0.00003 -0.00002 2.05919 R7 2.05932 -0.00001 0.00002 -0.00003 -0.00002 2.05930 R8 2.05919 -0.00001 0.00001 -0.00002 -0.00001 2.05918 R9 2.06070 -0.00001 0.00002 -0.00004 -0.00002 2.06068 R10 2.05933 -0.00001 0.00000 -0.00003 -0.00003 2.05930 R11 2.06652 -0.00001 0.00005 -0.00007 -0.00001 2.06650 R12 2.06653 -0.00002 0.00008 -0.00010 -0.00002 2.06651 R13 2.75889 -0.00002 -0.00025 0.00013 -0.00012 2.75877 R14 2.19136 -0.00002 0.00002 -0.00003 -0.00001 2.19135 R15 2.06054 0.00000 0.00001 -0.00002 -0.00001 2.06053 R16 2.06057 -0.00001 0.00000 -0.00004 -0.00004 2.06054 R17 2.05927 -0.00001 0.00001 -0.00003 -0.00002 2.05925 A1 1.91351 0.00001 0.00001 0.00011 0.00012 1.91363 A2 1.92158 0.00000 0.00000 0.00002 0.00002 1.92160 A3 1.91115 0.00000 -0.00002 0.00001 0.00000 1.91115 A4 1.92178 -0.00001 -0.00001 -0.00009 -0.00010 1.92168 A5 1.91113 0.00000 0.00002 -0.00003 -0.00001 1.91112 A6 1.88443 0.00000 0.00000 -0.00004 -0.00003 1.88439 A7 1.89994 -0.00001 -0.00009 -0.00001 -0.00010 1.89984 A8 1.90293 -0.00001 -0.00012 0.00004 -0.00007 1.90286 A9 1.89009 -0.00002 -0.00010 -0.00005 -0.00015 1.88994 A10 1.92467 0.00001 0.00014 0.00001 0.00015 1.92482 A11 1.92149 0.00001 0.00008 0.00003 0.00011 1.92160 A12 1.92410 0.00001 0.00007 -0.00002 0.00005 1.92416 A13 1.90296 -0.00001 -0.00013 0.00005 -0.00008 1.90288 A14 1.89993 -0.00001 -0.00009 0.00000 -0.00009 1.89983 A15 1.89002 -0.00001 -0.00010 -0.00002 -0.00012 1.88991 A16 1.92476 0.00001 0.00005 0.00000 0.00005 1.92481 A17 1.92405 0.00001 0.00016 -0.00003 0.00013 1.92418 A18 1.92151 0.00001 0.00009 0.00001 0.00010 1.92161 A19 1.88123 -0.00002 -0.00016 -0.00001 -0.00017 1.88106 A20 1.88122 -0.00003 -0.00015 -0.00004 -0.00020 1.88102 A21 1.95021 -0.00004 -0.00006 -0.00013 -0.00019 1.95002 A22 1.89760 0.00002 -0.00021 0.00022 0.00002 1.89761 A23 1.92603 0.00003 0.00028 -0.00008 0.00020 1.92624 A24 1.92589 0.00004 0.00027 0.00005 0.00032 1.92622 A25 1.90381 -0.00003 -0.00012 -0.00010 -0.00022 1.90359 A26 1.90383 -0.00003 -0.00014 -0.00010 -0.00024 1.90359 A27 1.89324 -0.00004 -0.00015 -0.00011 -0.00026 1.89298 A28 1.92521 0.00003 0.00014 0.00013 0.00027 1.92548 A29 1.91869 0.00003 0.00011 0.00007 0.00018 1.91888 A30 1.91862 0.00003 0.00015 0.00010 0.00025 1.91887 A31 3.12459 -0.00003 -0.00001 -0.00076 -0.00078 3.12382 A32 3.15141 0.00000 0.00004 -0.00005 -0.00001 3.15140 D1 3.13193 0.00000 -0.00069 -0.00028 -0.00096 3.13096 D2 -1.05087 0.00000 -0.00064 -0.00025 -0.00089 -1.05176 D3 1.04297 0.00000 -0.00068 -0.00028 -0.00095 1.04202 D4 -1.03445 -0.00001 -0.00070 -0.00030 -0.00100 -1.03545 D5 1.06594 0.00000 -0.00065 -0.00027 -0.00092 1.06502 D6 -3.12341 -0.00001 -0.00069 -0.00030 -0.00098 -3.12439 D7 1.03483 0.00000 -0.00070 -0.00032 -0.00103 1.03381 D8 3.13522 0.00000 -0.00066 -0.00030 -0.00095 3.13427 D9 -1.05412 0.00000 -0.00069 -0.00032 -0.00102 -1.05514 D10 1.05301 0.00000 -0.00067 -0.00039 -0.00106 1.05195 D11 -3.12968 0.00000 -0.00074 -0.00037 -0.00110 -3.13078 D12 -1.04074 0.00000 -0.00074 -0.00037 -0.00110 -1.04185 D13 -1.06367 -0.00001 -0.00067 -0.00044 -0.00110 -1.06478 D14 1.03682 -0.00001 -0.00073 -0.00041 -0.00114 1.03568 D15 3.12576 -0.00001 -0.00073 -0.00041 -0.00115 3.12461 D16 -3.13307 0.00000 -0.00067 -0.00032 -0.00100 -3.13406 D17 -1.03257 0.00000 -0.00074 -0.00030 -0.00104 -1.03361 D18 1.05636 0.00000 -0.00074 -0.00030 -0.00104 1.05532 D19 3.10776 0.00000 -0.00024 0.00042 0.00018 3.10794 D20 1.06239 0.00000 0.00016 0.00019 0.00035 1.06274 D21 -1.05643 0.00000 -0.00003 0.00023 0.00020 -1.05623 D22 -1.06357 0.00001 -0.00024 0.00052 0.00028 -1.06329 D23 -3.10894 0.00001 0.00017 0.00029 0.00045 -3.10849 D24 1.05543 0.00001 -0.00003 0.00033 0.00030 1.05573 D25 1.02214 0.00000 -0.00022 0.00041 0.00019 1.02233 D26 -1.02323 0.00001 0.00018 0.00018 0.00036 -1.02287 D27 3.14114 0.00000 -0.00001 0.00023 0.00021 3.14135 D28 3.13897 0.00000 -0.00024 0.00011 -0.00013 3.13884 D29 -1.04030 0.00001 -0.00023 0.00015 -0.00008 -1.04039 D30 1.04930 0.00001 -0.00022 0.00014 -0.00007 1.04922 D31 1.04043 -0.00001 -0.00026 -0.00002 -0.00028 1.04015 D32 -3.13885 0.00000 -0.00024 0.00002 -0.00022 -3.13907 D33 -1.04925 0.00000 -0.00023 0.00001 -0.00022 -1.04946 D34 -1.05201 0.00000 -0.00026 0.00012 -0.00013 -1.05214 D35 1.05190 0.00001 -0.00024 0.00016 -0.00008 1.05182 D36 3.14150 0.00001 -0.00023 0.00015 -0.00007 3.14143 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.249060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.209092 -1.069689 -2.906461 2 6 0 -2.721473 -1.087254 -2.973144 3 1 0 -3.106846 -1.607774 -2.095844 4 1 0 -3.088022 -0.061312 -2.994999 5 1 0 -3.017624 -1.612926 -3.880605 6 6 0 -0.654110 -0.363397 -4.125142 7 1 0 -1.027258 0.660232 -4.143136 8 1 0 0.434926 -0.367843 -4.069515 9 1 0 -0.985953 -0.901433 -5.012789 10 6 0 -0.748311 -0.362304 -1.634913 11 1 0 0.344195 -0.401777 -1.608093 12 1 0 -1.140867 -0.921331 -0.780957 13 6 0 -1.207898 1.022620 -1.590114 14 7 0 -1.583621 2.119575 -1.575189 15 6 0 -0.689312 -2.488502 -2.865223 16 1 0 0.399943 -2.467654 -2.820146 17 1 0 -1.095124 -2.991150 -1.986809 18 1 0 -1.014125 -3.001403 -3.770152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513952 0.000000 3 H 2.132629 1.090463 0.000000 4 H 2.134254 1.089675 1.788960 0.000000 5 H 2.124818 1.089735 1.786997 1.787949 0.000000 6 C 1.513947 2.474885 3.417958 2.700446 2.684645 7 H 2.134258 2.700547 3.695936 2.466900 3.032776 8 H 2.132622 3.417957 4.239924 3.695905 3.675054 9 H 2.124786 2.684531 3.675006 3.032486 2.432231 10 C 1.526285 2.491943 2.706722 2.722991 3.428843 11 H 2.131798 3.425136 3.688091 3.717464 4.234739 12 H 2.131768 2.707680 2.462764 3.071324 3.688948 13 C 2.471947 2.941980 3.283403 2.585242 3.932881 14 N 3.476199 3.678687 4.060102 3.005886 4.615503 15 C 1.511589 2.470793 2.685534 3.414953 2.686757 16 H 2.133249 3.416453 3.682605 4.241103 3.678980 17 H 2.133252 2.691224 2.443899 3.684025 3.030176 18 H 2.124969 2.685931 3.020760 3.680496 2.440098 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 H 1.090465 1.788950 0.000000 9 H 1.089734 1.787960 1.787004 0.000000 10 C 2.492010 2.722972 2.706910 3.428874 0.000000 11 H 2.708066 3.071675 2.463327 3.689295 1.093547 12 H 3.425172 3.717325 3.688372 4.234714 1.093551 13 C 2.941784 2.584933 3.283243 3.932676 1.459877 14 N 3.678505 3.005591 4.059981 4.615278 2.619358 15 C 2.470770 3.414937 2.685409 2.686786 2.457205 16 H 2.691085 3.683867 2.443634 3.030089 2.675025 17 H 3.416438 4.241102 3.682452 3.679047 2.674872 18 H 2.686020 3.680606 3.020762 2.440249 3.405105 11 12 13 14 15 11 H 0.000000 12 H 1.777498 0.000000 13 C 2.106709 2.106697 0.000000 14 N 3.174078 3.173948 1.159613 0.000000 15 C 2.646306 2.646525 3.771314 4.868095 0.000000 16 H 2.395835 2.987223 4.034865 5.150448 1.090387 17 H 2.986623 2.395897 4.034901 5.150492 1.090390 18 H 3.643842 3.643906 4.580706 5.600590 1.089709 16 17 18 16 H 0.000000 17 H 1.789895 0.000000 18 H 1.785214 1.785211 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765538 1.7564504 1.7397135 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064788164 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2CN_Opt_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000631 0.000032 0.000042 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763821 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0099 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 7 -0.000027807 -0.000001991 -0.000043735 2 6 0.000012961 0.000003322 0.000001756 3 1 0.000001280 0.000001646 -0.000003466 4 1 0.000000324 -0.000005788 0.000000530 5 1 0.000000060 0.000002633 0.000001494 6 6 0.000001164 -0.000006436 0.000015430 7 1 -0.000000730 -0.000003048 -0.000002861 8 1 -0.000004986 0.000000485 -0.000000694 9 1 0.000001727 0.000003998 -0.000000823 10 6 0.000037465 -0.000003240 0.000053037 11 1 -0.000008231 0.000001427 -0.000008375 12 1 0.000000531 0.000005903 -0.000010552 13 6 -0.000021972 0.000009031 -0.000004949 14 7 0.000009982 -0.000005471 0.000001541 15 6 0.000000769 -0.000005185 0.000007027 16 1 -0.000004926 -0.000000617 -0.000001364 17 1 0.000000991 0.000001588 -0.000006226 18 1 0.000001396 0.000001742 0.000002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053037 RMS 0.000012668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033857 RMS 0.000005669 Search for a local minimum. Step number 10 out of a maximum of 95 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 8 9 10 DE= -1.39D-07 DEPred=-1.25D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.64D-03 DXMaxT set to 1.71D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00398 0.00704 0.00767 0.05001 Eigenvalues --- 0.05225 0.05331 0.05507 0.05606 0.05907 Eigenvalues --- 0.06130 0.06150 0.06162 0.06211 0.06237 Eigenvalues --- 0.06245 0.06558 0.13945 0.14826 0.15374 Eigenvalues --- 0.15967 0.15985 0.15997 0.16000 0.16000 Eigenvalues --- 0.16014 0.16044 0.16102 0.16397 0.16852 Eigenvalues --- 0.22684 0.29058 0.35689 0.35804 0.36517 Eigenvalues --- 0.36793 0.37209 0.37221 0.37227 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37239 0.37341 Eigenvalues --- 0.37697 0.40535 1.37477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.78844151D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05094 -0.03929 -0.02920 0.02114 -0.00359 Iteration 1 RMS(Cart)= 0.00010742 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 -0.00001 0.00001 -0.00004 -0.00003 2.86092 R2 2.86095 -0.00001 0.00001 -0.00004 -0.00002 2.86092 R3 2.88426 0.00003 0.00003 0.00010 0.00013 2.88439 R4 2.85649 0.00000 0.00001 0.00002 0.00003 2.85652 R5 2.06068 0.00000 0.00000 -0.00001 -0.00001 2.06066 R6 2.05919 -0.00001 0.00000 -0.00001 -0.00002 2.05917 R7 2.05930 0.00000 0.00000 0.00000 -0.00001 2.05929 R8 2.05918 0.00000 0.00000 0.00000 -0.00001 2.05917 R9 2.06068 0.00000 0.00000 -0.00001 -0.00001 2.06067 R10 2.05930 0.00000 0.00000 0.00000 -0.00001 2.05929 R11 2.06650 -0.00001 0.00000 -0.00002 -0.00002 2.06648 R12 2.06651 -0.00001 0.00000 -0.00003 -0.00003 2.06648 R13 2.75877 0.00001 -0.00002 0.00003 0.00002 2.75878 R14 2.19135 -0.00001 0.00000 0.00000 -0.00001 2.19134 R15 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 R16 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R17 2.05925 0.00000 0.00000 -0.00001 -0.00001 2.05924 A1 1.91363 0.00000 0.00001 0.00001 0.00002 1.91365 A2 1.92160 0.00000 0.00001 0.00001 0.00003 1.92163 A3 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91114 A4 1.92168 0.00000 0.00000 -0.00003 -0.00003 1.92165 A5 1.91112 0.00000 -0.00001 0.00002 0.00001 1.91114 A6 1.88439 0.00000 -0.00002 -0.00001 -0.00003 1.88437 A7 1.89984 0.00000 0.00000 -0.00001 -0.00001 1.89983 A8 1.90286 0.00000 -0.00001 0.00002 0.00001 1.90287 A9 1.88994 0.00000 -0.00001 -0.00001 -0.00001 1.88993 A10 1.92482 0.00000 0.00001 0.00000 0.00001 1.92483 A11 1.92160 0.00000 0.00001 0.00000 0.00001 1.92160 A12 1.92416 0.00000 0.00000 -0.00001 0.00000 1.92415 A13 1.90288 0.00000 -0.00001 0.00001 0.00000 1.90288 A14 1.89983 0.00000 0.00000 0.00000 -0.00001 1.89983 A15 1.88991 0.00000 0.00000 0.00002 0.00002 1.88993 A16 1.92481 0.00000 0.00000 0.00000 0.00001 1.92482 A17 1.92418 0.00000 0.00001 -0.00003 -0.00002 1.92416 A18 1.92161 0.00000 0.00000 -0.00001 0.00000 1.92160 A19 1.88106 -0.00001 -0.00001 -0.00005 -0.00005 1.88101 A20 1.88102 0.00000 -0.00001 -0.00001 -0.00001 1.88100 A21 1.95002 -0.00001 -0.00001 -0.00007 -0.00008 1.94994 A22 1.89761 0.00001 0.00000 0.00007 0.00007 1.89768 A23 1.92624 0.00001 0.00001 0.00003 0.00004 1.92628 A24 1.92622 0.00000 0.00001 0.00001 0.00003 1.92624 A25 1.90359 0.00000 -0.00002 0.00001 -0.00001 1.90358 A26 1.90359 0.00000 -0.00002 0.00001 -0.00001 1.90358 A27 1.89298 0.00000 -0.00003 0.00001 -0.00002 1.89296 A28 1.92548 0.00000 0.00002 0.00000 0.00002 1.92550 A29 1.91888 0.00000 0.00002 -0.00002 0.00000 1.91888 A30 1.91887 0.00000 0.00002 -0.00002 0.00001 1.91888 A31 3.12382 0.00001 -0.00001 0.00024 0.00023 3.12405 A32 3.15140 0.00001 0.00000 0.00015 0.00015 3.15155 D1 3.13096 0.00000 -0.00003 -0.00004 -0.00007 3.13089 D2 -1.05176 0.00000 -0.00003 -0.00003 -0.00006 -1.05182 D3 1.04202 0.00000 -0.00004 -0.00003 -0.00007 1.04195 D4 -1.03545 0.00000 -0.00001 -0.00007 -0.00008 -1.03553 D5 1.06502 0.00000 -0.00001 -0.00006 -0.00007 1.06495 D6 -3.12439 0.00000 -0.00001 -0.00007 -0.00008 -3.12447 D7 1.03381 0.00000 -0.00003 -0.00007 -0.00010 1.03371 D8 3.13427 0.00000 -0.00002 -0.00006 -0.00009 3.13418 D9 -1.05514 0.00000 -0.00003 -0.00006 -0.00009 -1.05523 D10 1.05195 0.00000 -0.00002 -0.00012 -0.00014 1.05181 D11 -3.13078 0.00000 -0.00003 -0.00011 -0.00013 -3.13091 D12 -1.04185 0.00000 -0.00002 -0.00010 -0.00013 -1.04197 D13 -1.06478 0.00000 -0.00005 -0.00011 -0.00017 -1.06494 D14 1.03568 0.00000 -0.00006 -0.00010 -0.00016 1.03552 D15 3.12461 0.00000 -0.00005 -0.00010 -0.00016 3.12446 D16 -3.13406 0.00000 -0.00003 -0.00009 -0.00013 -3.13419 D17 -1.03361 0.00000 -0.00003 -0.00008 -0.00012 -1.03373 D18 1.05532 0.00000 -0.00003 -0.00008 -0.00011 1.05521 D19 3.10794 0.00000 0.00003 0.00020 0.00023 3.10816 D20 1.06274 0.00000 0.00004 0.00014 0.00017 1.06291 D21 -1.05623 0.00000 0.00003 0.00017 0.00020 -1.05603 D22 -1.06329 0.00000 0.00006 0.00019 0.00025 -1.06304 D23 -3.10849 0.00000 0.00007 0.00013 0.00020 -3.10829 D24 1.05573 0.00000 0.00006 0.00016 0.00022 1.05595 D25 1.02233 0.00000 0.00004 0.00019 0.00023 1.02256 D26 -1.02287 0.00000 0.00005 0.00013 0.00018 -1.02269 D27 3.14135 0.00000 0.00004 0.00016 0.00020 3.14155 D28 3.13884 0.00000 0.00016 -0.00006 0.00011 3.13894 D29 -1.04039 0.00000 0.00017 -0.00004 0.00012 -1.04026 D30 1.04922 0.00000 0.00017 -0.00005 0.00012 1.04934 D31 1.04015 0.00000 0.00016 -0.00008 0.00008 1.04023 D32 -3.13907 0.00000 0.00016 -0.00006 0.00009 -3.13898 D33 -1.04946 0.00000 0.00016 -0.00007 0.00009 -1.04937 D34 -1.05214 0.00000 0.00016 -0.00004 0.00012 -1.05202 D35 1.05182 0.00000 0.00017 -0.00003 0.00014 1.05196 D36 3.14143 0.00000 0.00017 -0.00003 0.00013 3.14156 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-8.884272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5263 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5116 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0936 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4599 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1596 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0904 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6429 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.0998 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.5007 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.1044 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.4994 -DE/DX = 0.0 ! ! A6 A(10,1,15) 107.9678 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8529 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.0259 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2858 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2842 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0993 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2461 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.0268 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8525 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.2838 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.2835 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2476 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0999 -DE/DX = 0.0 ! ! A19 A(1,10,11) 107.777 -DE/DX = 0.0 ! ! A20 A(1,10,12) 107.7744 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.7278 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.7251 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.3652 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.364 -DE/DX = 0.0 ! ! A25 A(1,15,16) 109.0679 -DE/DX = 0.0 ! ! A26 A(1,15,17) 109.0679 -DE/DX = 0.0 ! ! A27 A(1,15,18) 108.4597 -DE/DX = 0.0 ! ! A28 A(16,15,17) 110.3219 -DE/DX = 0.0 ! ! A29 A(16,15,18) 109.9435 -DE/DX = 0.0 ! ! A30 A(17,15,18) 109.9431 -DE/DX = 0.0 ! ! A31 L(10,13,14,4,-1) 178.9815 -DE/DX = 0.0 ! ! A32 L(10,13,14,4,-2) 180.562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.391 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2614 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.7031 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.3266 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.0209 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.0145 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.2328 -DE/DX = 0.0 ! ! D8 D(15,1,2,4) 179.5804 -DE/DX = 0.0 ! ! D9 D(15,1,2,5) -60.455 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.2724 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.3805 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.6934 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -61.0071 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.3399 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.0271 -DE/DX = 0.0 ! ! D16 D(15,1,6,7) -179.5686 -DE/DX = 0.0 ! ! D17 D(15,1,6,8) -59.2216 -DE/DX = 0.0 ! ! D18 D(15,1,6,9) 60.4656 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 178.0716 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 60.8904 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.5174 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -60.9221 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -178.1033 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.4889 -DE/DX = 0.0 ! ! D25 D(15,1,10,11) 58.5753 -DE/DX = 0.0 ! ! D26 D(15,1,10,12) -58.6059 -DE/DX = 0.0 ! ! D27 D(15,1,10,13) 179.9863 -DE/DX = 0.0 ! ! D28 D(2,1,15,16) 179.8421 -DE/DX = 0.0 ! ! D29 D(2,1,15,17) -59.6097 -DE/DX = 0.0 ! ! D30 D(2,1,15,18) 60.116 -DE/DX = 0.0 ! ! D31 D(6,1,15,16) 59.5963 -DE/DX = 0.0 ! ! D32 D(6,1,15,17) -179.8555 -DE/DX = 0.0 ! ! D33 D(6,1,15,18) -60.1299 -DE/DX = 0.0 ! ! D34 D(10,1,15,16) -60.2833 -DE/DX = 0.0 ! ! D35 D(10,1,15,17) 60.265 -DE/DX = 0.0 ! ! D36 D(10,1,15,18) 179.9906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.209092 -1.069689 -2.906461 2 6 0 -2.721473 -1.087254 -2.973144 3 1 0 -3.106846 -1.607774 -2.095844 4 1 0 -3.088022 -0.061312 -2.994999 5 1 0 -3.017624 -1.612926 -3.880605 6 6 0 -0.654110 -0.363397 -4.125142 7 1 0 -1.027258 0.660232 -4.143136 8 1 0 0.434926 -0.367843 -4.069515 9 1 0 -0.985953 -0.901433 -5.012789 10 6 0 -0.748311 -0.362304 -1.634913 11 1 0 0.344195 -0.401777 -1.608093 12 1 0 -1.140867 -0.921331 -0.780957 13 6 0 -1.207898 1.022620 -1.590114 14 7 0 -1.583621 2.119575 -1.575189 15 6 0 -0.689312 -2.488502 -2.865223 16 1 0 0.399943 -2.467654 -2.820146 17 1 0 -1.095124 -2.991150 -1.986809 18 1 0 -1.014125 -3.001403 -3.770152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513952 0.000000 3 H 2.132629 1.090463 0.000000 4 H 2.134254 1.089675 1.788960 0.000000 5 H 2.124818 1.089735 1.786997 1.787949 0.000000 6 C 1.513947 2.474885 3.417958 2.700446 2.684645 7 H 2.134258 2.700547 3.695936 2.466900 3.032776 8 H 2.132622 3.417957 4.239924 3.695905 3.675054 9 H 2.124786 2.684531 3.675006 3.032486 2.432231 10 C 1.526285 2.491943 2.706722 2.722991 3.428843 11 H 2.131798 3.425136 3.688091 3.717464 4.234739 12 H 2.131768 2.707680 2.462764 3.071324 3.688948 13 C 2.471947 2.941980 3.283403 2.585242 3.932881 14 N 3.476199 3.678687 4.060102 3.005886 4.615503 15 C 1.511589 2.470793 2.685534 3.414953 2.686757 16 H 2.133249 3.416453 3.682605 4.241103 3.678980 17 H 2.133252 2.691224 2.443899 3.684025 3.030176 18 H 2.124969 2.685931 3.020760 3.680496 2.440098 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 H 1.090465 1.788950 0.000000 9 H 1.089734 1.787960 1.787004 0.000000 10 C 2.492010 2.722972 2.706910 3.428874 0.000000 11 H 2.708066 3.071675 2.463327 3.689295 1.093547 12 H 3.425172 3.717325 3.688372 4.234714 1.093551 13 C 2.941784 2.584933 3.283243 3.932676 1.459877 14 N 3.678505 3.005591 4.059981 4.615278 2.619358 15 C 2.470770 3.414937 2.685409 2.686786 2.457205 16 H 2.691085 3.683867 2.443634 3.030089 2.675025 17 H 3.416438 4.241102 3.682452 3.679047 2.674872 18 H 2.686020 3.680606 3.020762 2.440249 3.405105 11 12 13 14 15 11 H 0.000000 12 H 1.777498 0.000000 13 C 2.106709 2.106697 0.000000 14 N 3.174078 3.173948 1.159613 0.000000 15 C 2.646306 2.646525 3.771314 4.868095 0.000000 16 H 2.395835 2.987223 4.034865 5.150448 1.090387 17 H 2.986623 2.395897 4.034901 5.150492 1.090390 18 H 3.643842 3.643906 4.580706 5.600590 1.089709 16 17 18 16 H 0.000000 17 H 1.789895 0.000000 18 H 1.785214 1.785211 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 7 0 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765538 1.7564504 1.7397135 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83534 -0.74402 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65223 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12381 -0.08299 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01671 0.00410 0.01294 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03898 0.17190 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57856 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63650 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99767 1.02747 1.09796 Alpha virt. eigenvalues -- 1.24654 1.25281 1.26100 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45168 1.52360 Alpha virt. eigenvalues -- 1.55031 1.60008 1.60934 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68695 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82004 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89074 1.89090 1.90516 Alpha virt. eigenvalues -- 1.90878 1.92026 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11240 2.16832 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40793 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46555 2.47905 2.49430 2.53356 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67042 2.67451 2.71155 Alpha virt. eigenvalues -- 2.71233 2.73171 2.76836 2.80024 2.94403 Alpha virt. eigenvalues -- 2.99813 3.03125 3.03351 3.15005 3.19420 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22345 3.23268 3.29895 Alpha virt. eigenvalues -- 3.31093 3.90480 3.97322 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853246 0.229810 -0.029742 -0.027984 -0.028145 0.229811 2 C 0.229810 4.953251 0.388587 0.387881 0.389952 -0.044242 3 H -0.029742 0.388587 0.497747 -0.021642 -0.022774 0.003663 4 H -0.027984 0.387881 -0.021642 0.469173 -0.020524 -0.002683 5 H -0.028145 0.389952 -0.022774 -0.020524 0.490773 -0.003286 6 C 0.229811 -0.044242 0.003663 -0.002683 -0.003286 4.953250 7 H -0.027983 -0.002683 0.000029 0.002660 -0.000363 0.387879 8 H -0.029743 0.003663 -0.000188 0.000029 0.000030 0.388587 9 H -0.028147 -0.003286 0.000030 -0.000364 0.003275 0.389951 10 C 0.221257 -0.042354 -0.001306 -0.006124 0.003877 -0.042350 11 H -0.031025 0.003579 0.000016 0.000103 -0.000144 -0.002918 12 H -0.031026 -0.002921 0.003121 -0.000257 -0.000047 0.003579 13 C -0.037550 -0.005725 -0.001203 0.009682 0.000176 -0.005727 14 N -0.001097 -0.001583 -0.000019 0.002226 0.000025 -0.001585 15 C 0.234965 -0.043507 -0.002726 0.003515 -0.002941 -0.043510 16 H -0.028731 0.003738 0.000011 -0.000174 0.000032 -0.002933 17 H -0.028732 -0.002931 0.003106 0.000025 -0.000404 0.003738 18 H -0.028042 -0.003011 -0.000379 -0.000007 0.002966 -0.003011 7 8 9 10 11 12 1 N -0.027983 -0.029743 -0.028147 0.221257 -0.031025 -0.031026 2 C -0.002683 0.003663 -0.003286 -0.042354 0.003579 -0.002921 3 H 0.000029 -0.000188 0.000030 -0.001306 0.000016 0.003121 4 H 0.002660 0.000029 -0.000364 -0.006124 0.000103 -0.000257 5 H -0.000363 0.000030 0.003275 0.003877 -0.000144 -0.000047 6 C 0.387879 0.388587 0.389951 -0.042350 -0.002918 0.003579 7 H 0.469166 -0.021643 -0.020522 -0.006128 -0.000257 0.000103 8 H -0.021643 0.497746 -0.022774 -0.001302 0.003118 0.000015 9 H -0.020522 -0.022774 0.490777 0.003877 -0.000047 -0.000144 10 C -0.006128 -0.001302 0.003877 5.056423 0.386235 0.386243 11 H -0.000257 0.003118 -0.000047 0.386235 0.471674 -0.020935 12 H 0.000103 0.000015 -0.000144 0.386243 -0.020935 0.471668 13 C 0.009689 -0.001204 0.000176 0.258836 -0.029254 -0.029257 14 N 0.002228 -0.000019 0.000025 -0.080169 -0.000373 -0.000375 15 C 0.003515 -0.002728 -0.002940 -0.045882 -0.002247 -0.002248 16 H 0.000025 0.003107 -0.000404 -0.003100 0.003456 -0.000470 17 H -0.000174 0.000011 0.000032 -0.003097 -0.000471 0.003455 18 H -0.000007 -0.000379 0.002965 0.003615 -0.000018 -0.000018 13 14 15 16 17 18 1 N -0.037550 -0.001097 0.234965 -0.028731 -0.028732 -0.028042 2 C -0.005725 -0.001583 -0.043507 0.003738 -0.002931 -0.003011 3 H -0.001203 -0.000019 -0.002726 0.000011 0.003106 -0.000379 4 H 0.009682 0.002226 0.003515 -0.000174 0.000025 -0.000007 5 H 0.000176 0.000025 -0.002941 0.000032 -0.000404 0.002966 6 C -0.005727 -0.001585 -0.043510 -0.002933 0.003738 -0.003011 7 H 0.009689 0.002228 0.003515 0.000025 -0.000174 -0.000007 8 H -0.001204 -0.000019 -0.002728 0.003107 0.000011 -0.000379 9 H 0.000176 0.000025 -0.002940 -0.000404 0.000032 0.002965 10 C 0.258836 -0.080169 -0.045882 -0.003100 -0.003097 0.003615 11 H -0.029254 -0.000373 -0.002247 0.003456 -0.000471 -0.000018 12 H -0.029257 -0.000375 -0.002248 -0.000470 0.003455 -0.000018 13 C 4.680694 0.792318 0.004182 0.000126 0.000126 -0.000216 14 N 0.792318 6.682913 -0.000043 0.000001 0.000001 0.000000 15 C 0.004182 -0.000043 4.926308 0.389360 0.389356 0.391930 16 H 0.000126 0.000001 0.389360 0.495956 -0.023096 -0.022243 17 H 0.000126 0.000001 0.389356 -0.023096 0.495964 -0.022245 18 H -0.000216 0.000000 0.391930 -0.022243 -0.022245 0.488265 Mulliken charges: 1 1 N -0.411143 2 C -0.208218 3 H 0.183670 4 H 0.204462 5 H 0.187521 6 C -0.208214 7 H 0.204464 8 H 0.183671 9 H 0.187519 10 C -0.088553 11 H 0.219508 12 H 0.219514 13 C 0.354130 14 N -0.394476 15 C -0.194360 16 H 0.185339 17 H 0.185335 18 H 0.189831 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411143 2 C 0.367435 6 C 0.367440 10 C 0.350468 13 C 0.354130 14 N -0.394476 15 C 0.366146 Electronic spatial extent (au): = 802.1964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6750 Y= 1.0107 Z= -0.0001 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8540 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7799 XY= -1.8540 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2374 ZZZ= 0.0018 XYY= 5.5356 XXY= 5.1571 XXZ= -0.0014 XZZ= 5.7465 YZZ= -0.9987 YYZ= -0.0007 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2062 YYYY= -189.5963 ZZZZ= -178.0679 XXXY= -9.8141 XXXZ= 0.0010 YYYX= -3.1015 YYYZ= 0.0044 ZZZX= -0.0009 ZZZY= -0.0028 XXYY= -126.8870 XXZZ= -134.7293 YYZZ= -55.9456 XXYZ= -0.0035 YYXZ= 0.0008 ZZXY= -0.0601 N-N= 3.159064788164D+02 E-N=-1.330071857733D+03 KE= 3.033942597153D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YR C12|23-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||NMe3CH2CN Optimisation||1,1|N,-1.2090921753,-1.06968857 03,-2.9064610238|C,-2.7214728736,-1.087253728,-2.9731438704|H,-3.10684 62078,-1.6077742923,-2.0958439677|H,-3.0880223821,-0.0613119705,-2.994 9988233|H,-3.01762395,-1.6129264275,-3.880604596|C,-0.6541102957,-0.36 33969805,-4.1251421144|H,-1.027258258,0.6602321958,-4.1431362792|H,0.4 349259223,-0.3678434899,-4.0695146143|H,-0.9859534568,-0.9014330058,-5 .0127887969|C,-0.7483106129,-0.3623044535,-1.6349133382|H,0.344194737, -0.4017768813,-1.6080934259|H,-1.1408670912,-0.9213311586,-0.780956508 8|C,-1.2078982502,1.0226195143,-1.5901139778|N,-1.5836213213,2.1195748 879,-1.5751886706|C,-0.6893124072,-2.4885016457,-2.865223421|H,0.39994 32008,-2.467653687,-2.8201456789|H,-1.095123914,-2.9911498198,-1.98680 8635|H,-1.0141245192,-3.0014029956,-3.7701520507||Version=EM64W-G09Rev D.01|State=1-A|HF=-306.3937638|RMSD=5.244e-009|RMSF=1.267e-005|Dipole= 0.4001279,-2.1422698,-0.6275017|Quadrupole=1.3757294,-3.2042521,1.8285 227,0.9413045,0.6854893,-1.1545374|PG=C01 [X(C5H11N2)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 18 minutes 7.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 14:21:08 2014.