Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4332. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3 )3(CH2CN)]+_opt_dgp12.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; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.55738 0.86885 0. C -2.02738 0.86887 0. H -2.38403 1.87768 0.00002 H -2.38405 0.36449 -0.87366 H -2.38405 0.36446 0.87364 C -0.06737 1.56181 1.20025 H -0.42564 1.05854 2.0739 H 1.00263 1.5601 1.20123 H -0.42242 2.57118 1.19927 C -0.06739 -0.51708 0. H -0.42427 -1.02155 -0.87353 H 1.00261 -0.5171 -0.00024 H -0.42387 -1.02141 0.87377 C -0.06737 1.56181 -1.20025 H 1.00263 1.56196 -1.20015 H -0.42418 2.57057 -1.20035 C -0.58049 0.8357 -2.45765 N -0.96253 0.29507 -3.39385 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(1,14) 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) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 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(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4713 estimate D2E/DX2 ! ! A6 A(10,1,14) 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) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9989 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9989 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0011 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9989 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0011 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9989 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0011 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9989 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9989 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.1111 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.8889 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.8889 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.8889 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.1111 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.8889 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9862 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9862 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0138 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9861 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0138 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9862 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0138 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9862 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9862 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.9892 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 59.9892 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0108 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9892 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0108 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9892 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0108 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 179.9892 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9892 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 -0.557377 0.868852 0.000000 2 6 0 -2.027377 0.868871 0.000000 3 1 0 -2.384031 1.877681 0.000020 4 1 0 -2.384050 0.364489 -0.873661 5 1 0 -2.384050 0.364455 0.873642 6 6 0 -0.067369 1.561811 1.200250 7 1 0 -0.425638 1.058542 2.073900 8 1 0 1.002630 1.560104 1.201228 9 1 0 -0.422425 2.571184 1.199273 10 6 0 -0.067394 -0.517083 0.000000 11 1 0 -0.424266 -1.021551 -0.873530 12 1 0 1.002606 -0.517095 -0.000244 13 1 0 -0.423868 -1.021411 0.873773 14 6 0 -0.067369 1.561811 -1.200250 15 1 0 1.002631 1.561962 -1.200155 16 1 0 -0.424178 2.570566 -1.200346 17 6 0 -0.580488 0.835695 -2.457654 18 7 0 -0.962528 0.295069 -3.393849 --------------------------------------------------------------------- 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 2.628165 3.331921 2.628183 7 H 2.086720 2.627281 2.967705 3.606273 2.399532 8 H 2.086720 3.331920 3.607385 4.147802 3.606451 9 H 2.086720 2.629068 2.401469 3.607566 2.970465 10 C 1.470000 2.400500 3.331921 2.628183 2.628166 11 H 2.086720 2.628063 3.606843 2.400387 2.968901 12 H 2.086720 3.331921 4.147802 3.606866 3.606972 13 H 2.086720 2.628286 3.606996 2.969269 2.400613 14 C 1.470000 2.400500 2.628183 2.628165 3.331921 15 H 2.086720 3.331921 3.606879 3.606958 4.147803 16 H 2.086720 2.628087 2.400415 2.968938 3.606861 17 C 2.457987 2.852132 3.221593 2.446202 3.817386 18 N 3.465773 3.602966 4.005455 2.894286 4.498557 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 2.629067 2.627281 3.331920 0.000000 11 H 3.331921 3.607511 3.606327 4.147802 1.070000 12 H 2.628285 2.970621 2.399644 3.606525 1.070000 13 H 2.628063 2.401357 2.967548 3.607311 1.070000 14 C 2.400500 3.331921 2.629068 2.627282 2.400500 15 H 2.628087 3.607329 2.401384 2.967586 2.628261 16 H 2.628262 3.606508 2.970585 2.399620 3.331921 17 C 3.764412 4.539672 4.051969 4.050929 2.851901 18 N 4.848886 5.546839 5.155278 5.154530 3.602647 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628285 2.628063 3.331921 0.000000 15 H 2.969388 2.400472 3.606923 1.070000 0.000000 16 H 3.606954 3.606884 4.147803 1.070000 1.747303 17 C 2.446063 3.221040 3.817301 1.540000 2.148263 18 N 2.893998 4.004737 4.498430 2.686600 3.206114 16 17 18 16 H 0.000000 17 C 2.148263 0.000000 18 N 3.206113 1.146600 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 0.534306 -0.846568 1.200375 3 1 0 0.632961 -0.236601 2.073935 4 1 0 -0.426692 -1.317082 1.200572 5 1 0 1.298243 -1.595767 1.200361 6 6 0 1.989736 0.637549 -0.000257 7 1 0 2.753685 -0.111637 0.001694 8 1 0 2.088886 1.245772 -0.874976 9 1 0 2.087628 1.249039 0.872323 10 6 0 0.533989 -0.846875 -1.200125 11 1 0 -0.426909 -1.317594 -1.199815 12 1 0 0.632153 -0.237090 -2.073867 13 1 0 1.298086 -1.595912 -1.200252 14 6 0 -0.380041 1.020378 0.000007 15 1 0 -0.281520 1.630241 -0.873641 16 1 0 -0.281521 1.630230 0.873662 17 6 0 -1.763148 0.343166 0.000002 18 7 0 -2.792934 -0.161048 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7800035 1.7964620 1.7871163 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 321.7260361651 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= 1.19D-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) = -306.381915687 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 -- -14.67139 -14.51192 -10.47406 -10.42512 -10.41829 Alpha occ. eigenvalues -- -10.41828 -10.40382 -1.24839 -1.08227 -0.97967 Alpha occ. eigenvalues -- -0.95788 -0.95542 -0.84068 -0.74998 -0.74120 Alpha occ. eigenvalues -- -0.73365 -0.67395 -0.66125 -0.62565 -0.61433 Alpha occ. eigenvalues -- -0.60820 -0.59893 -0.59874 -0.59556 -0.52386 Alpha occ. eigenvalues -- -0.51245 -0.50614 Alpha virt. eigenvalues -- -0.16905 -0.13377 -0.11829 -0.07690 -0.07282 Alpha virt. eigenvalues -- -0.06908 -0.05221 -0.03682 -0.03086 -0.02863 Alpha virt. eigenvalues -- -0.02754 -0.01977 -0.01335 0.01385 0.01802 Alpha virt. eigenvalues -- 0.03148 0.03157 0.04080 0.18093 0.27884 Alpha virt. eigenvalues -- 0.28054 0.29260 0.29689 0.34547 0.37975 Alpha virt. eigenvalues -- 0.38515 0.41634 0.44441 0.48754 0.50020 Alpha virt. eigenvalues -- 0.52468 0.52959 0.55480 0.58190 0.59101 Alpha virt. eigenvalues -- 0.60951 0.61978 0.63801 0.65184 0.67851 Alpha virt. eigenvalues -- 0.68442 0.68669 0.70167 0.71831 0.72760 Alpha virt. eigenvalues -- 0.73537 0.75676 0.78629 0.79248 0.80029 Alpha virt. eigenvalues -- 0.82015 0.82155 0.98992 1.02238 1.11745 Alpha virt. eigenvalues -- 1.26612 1.27049 1.27697 1.27913 1.30165 Alpha virt. eigenvalues -- 1.32777 1.35439 1.39081 1.45934 1.51414 Alpha virt. eigenvalues -- 1.57766 1.62936 1.63126 1.63819 1.64175 Alpha virt. eigenvalues -- 1.67620 1.69281 1.70120 1.71756 1.76201 Alpha virt. eigenvalues -- 1.78677 1.82422 1.83569 1.83868 1.84986 Alpha virt. eigenvalues -- 1.89515 1.89526 1.91276 1.91956 1.92236 Alpha virt. eigenvalues -- 1.94054 1.96010 1.97328 1.97571 2.08672 Alpha virt. eigenvalues -- 2.10093 2.11409 2.18270 2.22739 2.23540 Alpha virt. eigenvalues -- 2.32645 2.41784 2.44198 2.45782 2.46775 Alpha virt. eigenvalues -- 2.48002 2.50639 2.51208 2.53241 2.54498 Alpha virt. eigenvalues -- 2.62015 2.69209 2.69749 2.70859 2.76086 Alpha virt. eigenvalues -- 2.76152 2.80328 2.80340 2.84861 2.97258 Alpha virt. eigenvalues -- 3.03501 3.07891 3.08184 3.17868 3.22860 Alpha virt. eigenvalues -- 3.23383 3.25804 3.26108 3.27728 3.35541 Alpha virt. eigenvalues -- 3.37807 3.92849 4.01407 4.07095 4.33411 Alpha virt. eigenvalues -- 4.34306 4.34925 4.53913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.785087 0.243715 -0.031364 -0.029144 -0.028935 0.249237 2 C 0.243715 4.963300 0.392303 0.391308 0.393485 -0.049599 3 H -0.031364 0.392303 0.495875 -0.021912 -0.022944 -0.003349 4 H -0.029144 0.391308 -0.021912 0.464329 -0.020240 0.004176 5 H -0.028935 0.393485 -0.022944 -0.020240 0.487952 -0.003526 6 C 0.249237 -0.049599 -0.003349 0.004176 -0.003526 4.923965 7 H -0.028171 -0.003755 -0.000488 0.000016 0.003141 0.396393 8 H -0.030035 0.004584 0.000023 -0.000226 0.000057 0.393178 9 H -0.030039 -0.003648 0.003392 0.000046 -0.000520 0.393164 10 C 0.243716 -0.050599 0.004490 -0.003619 -0.003991 -0.049601 11 H -0.029144 -0.003613 0.000063 0.002712 -0.000437 0.004176 12 H -0.031359 0.004490 -0.000249 0.000063 0.000056 -0.003371 13 H -0.028943 -0.003995 0.000056 -0.000436 0.003456 -0.003502 14 C 0.234117 -0.051080 -0.001667 -0.007972 0.004815 -0.050893 15 H -0.031761 0.004388 0.000036 0.000157 -0.000195 -0.002588 16 H -0.031754 -0.003585 0.003397 -0.000372 -0.000036 -0.002609 17 C -0.036877 -0.009390 -0.001420 0.012639 0.000235 0.004469 18 N -0.000485 -0.002502 -0.000013 0.002835 0.000039 -0.000065 7 8 9 10 11 12 1 N -0.028171 -0.030035 -0.030039 0.243716 -0.029144 -0.031359 2 C -0.003755 0.004584 -0.003648 -0.050599 -0.003613 0.004490 3 H -0.000488 0.000023 0.003392 0.004490 0.000063 -0.000249 4 H 0.000016 -0.000226 0.000046 -0.003619 0.002712 0.000063 5 H 0.003141 0.000057 -0.000520 -0.003991 -0.000437 0.000056 6 C 0.396393 0.393178 0.393164 -0.049601 0.004176 -0.003371 7 H 0.482270 -0.022371 -0.022373 -0.003754 0.000014 -0.000483 8 H -0.022371 0.494184 -0.023748 -0.003651 0.000048 0.003404 9 H -0.022373 -0.023748 0.494221 0.004585 -0.000226 0.000023 10 C -0.003754 -0.003651 0.004585 4.963310 0.391307 0.392305 11 H 0.000014 0.000048 -0.000226 0.391307 0.464324 -0.021908 12 H -0.000483 0.003404 0.000023 0.392305 -0.021908 0.495868 13 H 0.003129 -0.000526 0.000057 0.393482 -0.020243 -0.022943 14 C 0.004239 -0.003385 -0.003378 -0.051084 -0.007978 -0.001660 15 H -0.000031 0.003492 -0.000521 -0.003587 -0.000371 0.003396 16 H -0.000031 -0.000516 0.003503 0.004388 0.000157 0.000036 17 C -0.000228 0.000105 0.000108 -0.009385 0.012639 -0.001423 18 N 0.000000 0.000002 0.000002 -0.002505 0.002836 -0.000013 13 14 15 16 17 18 1 N -0.028943 0.234117 -0.031761 -0.031754 -0.036877 -0.000485 2 C -0.003995 -0.051080 0.004388 -0.003585 -0.009390 -0.002502 3 H 0.000056 -0.001667 0.000036 0.003397 -0.001420 -0.000013 4 H -0.000436 -0.007972 0.000157 -0.000372 0.012639 0.002835 5 H 0.003456 0.004815 -0.000195 -0.000036 0.000235 0.000039 6 C -0.003502 -0.050893 -0.002588 -0.002609 0.004469 -0.000065 7 H 0.003129 0.004239 -0.000031 -0.000031 -0.000228 0.000000 8 H -0.000526 -0.003385 0.003492 -0.000516 0.000105 0.000002 9 H 0.000057 -0.003378 -0.000521 0.003503 0.000108 0.000002 10 C 0.393482 -0.051084 -0.003587 0.004388 -0.009385 -0.002505 11 H -0.020243 -0.007978 -0.000371 0.000157 0.012639 0.002836 12 H -0.022943 -0.001660 0.003396 0.000036 -0.001423 -0.000013 13 H 0.487961 0.004816 -0.000037 -0.000195 0.000235 0.000039 14 C 0.004816 5.033978 0.391192 0.391184 0.262683 -0.065977 15 H -0.000037 0.391192 0.464524 -0.020998 -0.026993 -0.000186 16 H -0.000195 0.391184 -0.020998 0.464521 -0.026981 -0.000185 17 C 0.000235 0.262683 -0.026993 -0.026981 4.691539 0.793121 18 N 0.000039 -0.065977 -0.000186 -0.000185 0.793121 6.664264 Mulliken charges: 1 1 N -0.387861 2 C -0.215808 3 H 0.183768 4 H 0.205639 5 H 0.187589 6 C -0.199656 7 H 0.192483 8 H 0.185380 9 H 0.185353 10 C -0.215807 11 H 0.205642 12 H 0.183768 13 H 0.187588 14 C -0.081951 15 H 0.220081 16 H 0.220076 17 C 0.334925 18 N -0.391209 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.387861 2 C 0.361188 6 C 0.363560 10 C 0.361191 14 C 0.358205 17 C 0.334925 18 N -0.391209 Electronic spatial extent (au): = 779.5029 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7468 Y= 0.9976 Z= 0.0000 Tot= 5.8328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0198 YY= -33.9068 ZZ= -34.8198 XY= -1.6610 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4377 YY= 2.6754 ZZ= 1.7623 XY= -1.6610 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3498 YYY= 1.2952 ZZZ= -0.0034 XYY= 5.3766 XXY= 4.7784 XXZ= 0.0006 XZZ= 5.5130 YZZ= -0.9727 YYZ= 0.0028 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.2042 YYYY= -176.7873 ZZZZ= -170.1205 XXXY= -8.3316 XXXZ= 0.0039 YYYX= -3.6791 YYYZ= 0.0106 ZZZX= -0.0082 ZZZY= -0.0054 XXYY= -124.3055 XXZZ= -131.4336 YYZZ= -53.0710 XXYZ= -0.0088 YYXZ= 0.0057 ZZXY= 0.3485 N-N= 3.217260361651D+02 E-N=-1.341839067469D+03 KE= 3.039702333594D+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 -0.002601218 -0.003679967 0.002766015 2 6 -0.014303456 -0.000462534 0.000869065 3 1 -0.004858485 0.014182059 0.000225466 4 1 -0.005087135 -0.006811626 -0.011113725 5 1 -0.003932079 -0.006713358 0.012117547 6 6 0.005442305 0.007687522 0.007155383 7 1 -0.005118949 -0.007209170 0.011003037 8 1 0.015040983 -0.000242877 0.000289325 9 1 -0.005216705 0.014113136 0.000274324 10 6 0.004321342 -0.013644074 0.000877702 11 1 -0.004731623 -0.007068575 -0.011108893 12 1 0.014987815 0.000145478 0.000218931 13 1 -0.005014768 -0.005943264 0.012123880 14 6 -0.014409009 -0.020401476 -0.050222049 15 1 0.015679225 -0.000251586 -0.000807765 16 1 -0.005467964 0.014694006 -0.000812140 17 6 0.026129204 0.036972408 0.052030514 18 7 -0.010859482 -0.015366101 -0.025886617 ------------------------------------------------------------------- Cartesian Forces: Max 0.052030514 RMS 0.014849331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036623564 RMS 0.009899823 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=-2.15011127D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06487525 RMS(Int)= 0.00084386 Iteration 2 RMS(Cart)= 0.00130788 RMS(Int)= 0.00009352 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00009352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02818 0.00000 0.07438 0.07438 2.85227 R2 2.77790 0.02543 0.00000 0.06712 0.06712 2.84502 R3 2.77790 0.02818 0.00000 0.07438 0.07438 2.85228 R4 2.77790 0.03205 0.00000 0.08459 0.08459 2.86249 R5 2.02201 0.01499 0.00000 0.03807 0.03807 2.06007 R6 2.02201 0.01398 0.00000 0.03550 0.03550 2.05751 R7 2.02201 0.01437 0.00000 0.03649 0.03649 2.05849 R8 2.02201 0.01409 0.00000 0.03578 0.03578 2.05779 R9 2.02201 0.01504 0.00000 0.03819 0.03819 2.06020 R10 2.02201 0.01504 0.00000 0.03820 0.03820 2.06021 R11 2.02201 0.01398 0.00000 0.03550 0.03550 2.05751 R12 2.02201 0.01499 0.00000 0.03806 0.03806 2.06007 R13 2.02201 0.01437 0.00000 0.03650 0.03650 2.05850 R14 2.02201 0.01568 0.00000 0.03982 0.03982 2.06182 R15 2.02201 0.01568 0.00000 0.03981 0.03981 2.06182 R16 2.91018 -0.03662 0.00000 -0.11942 -0.11942 2.79076 R17 2.16676 0.03200 0.00000 0.02300 0.02300 2.18976 A1 1.91063 0.00028 0.00000 -0.00546 -0.00533 1.90531 A2 1.91063 -0.00120 0.00000 0.00206 0.00170 1.91233 A3 1.91063 0.00213 0.00000 0.01980 0.01951 1.93014 A4 1.91063 0.00028 0.00000 -0.00548 -0.00534 1.90529 A5 1.91063 -0.00361 0.00000 -0.03076 -0.03061 1.88003 A6 1.91063 0.00213 0.00000 0.01984 0.01955 1.93018 A7 1.91063 -0.00009 0.00000 -0.00038 -0.00040 1.91024 A8 1.91063 0.00101 0.00000 0.00659 0.00659 1.91723 A9 1.91063 -0.00152 0.00000 -0.00958 -0.00958 1.90105 A10 1.91063 -0.00002 0.00000 0.00226 0.00224 1.91288 A11 1.91063 0.00042 0.00000 0.00025 0.00023 1.91086 A12 1.91063 0.00021 0.00000 0.00086 0.00087 1.91151 A13 1.91063 -0.00147 0.00000 -0.00932 -0.00932 1.90131 A14 1.91063 0.00043 0.00000 0.00296 0.00295 1.91359 A15 1.91063 0.00043 0.00000 0.00297 0.00297 1.91360 A16 1.91063 0.00029 0.00000 0.00036 0.00036 1.91099 A17 1.91063 0.00029 0.00000 0.00034 0.00034 1.91097 A18 1.91063 0.00004 0.00000 0.00268 0.00266 1.91330 A19 1.91063 0.00101 0.00000 0.00660 0.00660 1.91723 A20 1.91063 -0.00009 0.00000 -0.00037 -0.00039 1.91025 A21 1.91063 -0.00153 0.00000 -0.00959 -0.00959 1.90104 A22 1.91063 -0.00002 0.00000 0.00226 0.00225 1.91288 A23 1.91063 0.00021 0.00000 0.00085 0.00087 1.91150 A24 1.91063 0.00042 0.00000 0.00025 0.00022 1.91086 A25 1.91063 -0.00142 0.00000 -0.00578 -0.00589 1.90474 A26 1.91063 -0.00142 0.00000 -0.00578 -0.00589 1.90474 A27 1.91063 0.01302 0.00000 0.05423 0.05408 1.96472 A28 1.91063 -0.00012 0.00000 -0.00602 -0.00609 1.90455 A29 1.91063 -0.00503 0.00000 -0.01832 -0.01846 1.89217 A30 1.91063 -0.00503 0.00000 -0.01833 -0.01848 1.89216 A31 3.14159 -0.00078 0.00000 -0.01084 -0.01084 3.13075 A32 3.14159 0.00044 0.00000 0.00613 0.00613 3.14772 D1 1.04718 -0.00117 0.00000 -0.00820 -0.00823 1.03895 D2 3.14157 -0.00063 0.00000 -0.00163 -0.00166 3.13992 D3 -1.04722 -0.00069 0.00000 -0.00241 -0.00246 -1.04967 D4 3.14157 -0.00140 0.00000 -0.01699 -0.01697 3.12461 D5 -1.04722 -0.00086 0.00000 -0.01042 -0.01039 -1.05761 D6 1.04718 -0.00092 0.00000 -0.01120 -0.01119 1.03599 D7 -1.04722 0.00178 0.00000 0.02069 0.02070 -1.02651 D8 1.04718 0.00232 0.00000 0.02726 0.02728 1.07446 D9 3.14157 0.00225 0.00000 0.02648 0.02648 -3.11513 D10 1.04526 -0.00056 0.00000 -0.00186 -0.00196 1.04330 D11 3.13965 -0.00084 0.00000 -0.00531 -0.00542 3.13424 D12 -1.04914 -0.00028 0.00000 0.00161 0.00151 -1.04762 D13 -1.04914 0.00057 0.00000 0.00232 0.00242 -1.04671 D14 1.04526 0.00029 0.00000 -0.00113 -0.00103 1.04422 D15 3.13965 0.00086 0.00000 0.00579 0.00589 -3.13764 D16 3.13965 0.00000 0.00000 0.00021 0.00021 3.13987 D17 -1.04914 -0.00028 0.00000 -0.00324 -0.00325 -1.05238 D18 1.04526 0.00029 0.00000 0.00368 0.00368 1.04894 D19 1.04696 0.00085 0.00000 0.01033 0.01030 1.05726 D20 3.14135 0.00139 0.00000 0.01692 0.01689 -3.12494 D21 -1.04744 0.00092 0.00000 0.01112 0.01111 -1.03633 D22 3.14135 0.00063 0.00000 0.00155 0.00158 -3.14026 D23 -1.04744 0.00117 0.00000 0.00813 0.00816 -1.03927 D24 1.04696 0.00069 0.00000 0.00234 0.00238 1.04934 D25 -1.04744 -0.00232 0.00000 -0.02733 -0.02735 -1.07478 D26 1.04696 -0.00178 0.00000 -0.02074 -0.02076 1.02620 D27 3.14135 -0.00225 0.00000 -0.02654 -0.02654 3.11481 D28 3.14140 -0.00151 0.00000 -0.02064 -0.02085 3.12055 D29 1.04701 0.00037 0.00000 -0.00618 -0.00634 1.04066 D30 -1.04739 -0.00057 0.00000 -0.01340 -0.01359 -1.06098 D31 1.04701 -0.00094 0.00000 -0.00724 -0.00726 1.03975 D32 -1.04739 0.00094 0.00000 0.00722 0.00724 -1.04014 D33 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D34 -1.04739 -0.00037 0.00000 0.00616 0.00632 -1.04106 D35 3.14140 0.00151 0.00000 0.02062 0.02083 -3.12095 D36 1.04701 0.00057 0.00000 0.01339 0.01358 1.06059 Item Value Threshold Converged? Maximum Force 0.036624 0.000450 NO RMS Force 0.009900 0.000300 NO Maximum Displacement 0.216109 0.001800 NO RMS Displacement 0.064296 0.001200 NO Predicted change in Energy=-1.145942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.572751 0.847096 -0.009716 2 6 0 -2.081728 0.848968 0.024172 3 1 0 -2.443678 1.877245 0.017038 4 1 0 -2.471645 0.318495 -0.843020 5 1 0 -2.415232 0.352698 0.934712 6 6 0 -0.050411 1.585771 1.193658 7 1 0 -0.404590 1.087992 2.095074 8 1 0 1.039720 1.582664 1.180824 9 1 0 -0.413825 2.613527 1.178989 10 6 0 -0.068084 -0.574989 0.024225 11 1 0 -0.438536 -1.119532 -0.842778 12 1 0 1.022029 -0.573568 0.016782 13 1 0 -0.424584 -1.054679 0.934943 14 6 0 -0.066790 1.562597 -1.245259 15 1 0 1.024226 1.566004 -1.234949 16 1 0 -0.427540 2.592249 -1.235158 17 6 0 -0.519469 0.921985 -2.496522 18 7 0 -0.881651 0.409430 -3.470617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509358 0.000000 3 H 2.135952 1.090144 0.000000 4 H 2.140003 1.088788 1.780501 0.000000 5 H 2.128641 1.089308 1.779657 1.778956 0.000000 6 C 1.505520 2.456995 2.682745 3.408287 2.679533 7 H 2.125194 2.675548 3.016461 3.673859 2.435114 8 H 2.135067 3.408752 3.684460 4.245439 3.675607 9 H 2.135078 2.688712 2.452050 3.686505 3.029299 10 C 1.509359 2.466255 3.414227 2.706941 2.683038 11 H 2.140007 2.706782 3.706824 2.490271 3.038792 12 H 2.135957 3.414231 4.244716 3.706858 3.676320 13 H 2.128634 2.683188 3.676339 3.039278 2.437906 14 C 1.514762 2.486101 2.709611 2.737319 3.425101 15 H 2.137372 3.427313 3.700094 3.732425 4.243750 16 H 2.137370 2.713167 2.478717 3.082546 3.697952 17 C 2.488504 2.966460 3.306522 2.628547 3.961235 18 N 3.502114 3.721146 4.093671 3.072558 4.664978 6 7 8 9 10 6 C 0.000000 7 H 1.088933 0.000000 8 H 1.090212 1.779490 0.000000 9 H 1.090215 1.779482 1.781987 0.000000 10 C 2.456983 2.677154 2.687084 3.408761 0.000000 11 H 3.408280 3.674954 3.685386 4.245454 1.088786 12 H 2.682892 3.019159 2.450438 3.683746 1.090140 13 H 2.679349 2.436666 3.026586 3.676331 1.089313 14 C 2.439082 3.390749 2.666580 2.664932 2.486135 15 H 2.655817 3.655004 2.415880 2.998731 2.713394 16 H 2.656007 3.654280 3.001514 2.414280 3.427338 17 C 3.778632 4.596032 4.048512 4.047451 2.966285 18 N 4.881619 5.627162 5.167596 5.166792 3.720872 11 12 13 14 15 11 H 0.000000 12 H 1.780497 0.000000 13 H 1.778958 1.779657 0.000000 14 C 2.737518 2.709516 3.425118 0.000000 15 H 3.083111 2.478831 3.698034 1.091070 0.000000 16 H 3.732479 3.700136 4.243752 1.091066 1.777865 17 C 2.628538 3.305994 3.961207 1.476808 2.095071 18 N 3.072396 4.092949 4.664920 2.635529 3.157252 16 17 18 16 H 0.000000 17 C 2.095059 0.000000 18 N 3.157244 1.158771 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 0.667997 -0.015619 0.000002 2 6 0 0.609644 -0.883641 1.233411 3 1 0 0.669519 -0.255574 2.122433 4 1 0 -0.322447 -1.446235 1.245784 5 1 0 1.451677 -1.574563 1.219285 6 6 0 1.960506 0.756398 -0.000393 7 1 0 2.792071 0.053353 0.001495 8 1 0 2.014092 1.380824 -0.892459 9 1 0 2.012753 1.384001 0.889524 10 6 0 0.609381 -0.884423 -1.232844 11 1 0 -0.322551 -1.447293 -1.244487 12 1 0 0.668718 -0.256903 -2.122283 13 1 0 1.451621 -1.575097 -1.218621 14 6 0 -0.467674 0.986756 -0.000161 15 1 0 -0.390456 1.614525 -0.889192 16 1 0 -0.390469 1.614800 0.888673 17 6 0 -1.795049 0.339425 -0.000058 18 7 0 -2.830193 -0.181370 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924104 1.7402731 1.7241073 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 315.6626495129 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= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2CN)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000083 0.000000 -0.017100 Ang= 1.96 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) = -306.393101121 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0098 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 -0.000560062 -0.000791052 0.001959413 2 6 -0.005290226 0.000519498 -0.000685717 3 1 0.001279502 0.000875323 -0.000034545 4 1 0.001534894 -0.000672104 -0.001407957 5 1 0.001469518 -0.000386485 0.000800768 6 6 0.002365045 0.003345316 0.004524614 7 1 -0.000661410 -0.000946310 -0.000069037 8 1 0.000264878 -0.000834938 -0.001026500 9 1 -0.000886233 -0.000032935 -0.001018968 10 6 0.002242541 -0.004817345 -0.000678670 11 1 -0.001147217 0.001222563 -0.001407517 12 1 0.000399270 0.001498236 -0.000037078 13 1 -0.000851887 0.001257911 0.000801428 14 6 -0.002469745 -0.003507977 -0.017327733 15 1 0.001504422 0.000383517 0.003365761 16 1 -0.000141815 0.001546374 0.003365278 17 6 0.001523413 0.002152720 0.010495206 18 7 -0.000574888 -0.000812313 -0.001618747 ------------------------------------------------------------------- Cartesian Forces: Max 0.017327733 RMS 0.003309863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008391688 RMS 0.001628241 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= -1.12D-02 DEPred=-1.15D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6753D-01 Trust test= 9.76D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05023 Eigenvalues --- 0.05044 0.05059 0.05266 0.05358 0.05743 Eigenvalues --- 0.06030 0.06032 0.06037 0.06117 0.06122 Eigenvalues --- 0.06124 0.06309 0.14458 0.14801 0.15652 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.22881 0.26934 0.35520 0.35740 0.35740 Eigenvalues --- 0.36321 0.37122 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38511 1.36552 RFO step: Lambda=-1.24675886D-03 EMin= 7.65814190D-03 Quartic linear search produced a step of 0.06521. Iteration 1 RMS(Cart)= 0.01765399 RMS(Int)= 0.00018698 Iteration 2 RMS(Cart)= 0.00019695 RMS(Int)= 0.00008798 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00098 0.00485 0.00260 0.00745 2.85973 R2 2.84502 0.00305 0.00438 0.00880 0.01318 2.85820 R3 2.85228 0.00098 0.00485 0.00260 0.00745 2.85973 R4 2.86249 0.00124 0.00552 0.00334 0.00885 2.87134 R5 2.06007 0.00040 0.00248 0.00099 0.00348 2.06355 R6 2.05751 0.00090 0.00232 0.00242 0.00474 2.06225 R7 2.05849 0.00040 0.00238 0.00098 0.00336 2.06186 R8 2.05779 0.00059 0.00233 0.00154 0.00387 2.06166 R9 2.06020 0.00028 0.00249 0.00065 0.00314 2.06334 R10 2.06021 0.00028 0.00249 0.00064 0.00313 2.06334 R11 2.05751 0.00090 0.00231 0.00242 0.00474 2.06225 R12 2.06007 0.00040 0.00248 0.00099 0.00348 2.06354 R13 2.05850 0.00040 0.00238 0.00098 0.00336 2.06186 R14 2.06182 0.00154 0.00260 0.00423 0.00682 2.06864 R15 2.06182 0.00154 0.00260 0.00423 0.00682 2.06864 R16 2.79076 -0.00839 -0.00779 -0.03071 -0.03850 2.75227 R17 2.18976 0.00190 0.00150 0.00140 0.00289 2.19265 A1 1.90531 0.00021 -0.00035 0.00785 0.00751 1.91282 A2 1.91233 0.00037 0.00011 0.00042 0.00037 1.91271 A3 1.93014 -0.00069 0.00127 -0.01117 -0.00996 1.92018 A4 1.90529 0.00021 -0.00035 0.00785 0.00751 1.91280 A5 1.88003 0.00062 -0.00200 0.00684 0.00491 1.88493 A6 1.93018 -0.00069 0.00127 -0.01120 -0.00998 1.92020 A7 1.91024 -0.00140 -0.00003 -0.00925 -0.00934 1.90089 A8 1.91723 -0.00224 0.00043 -0.01514 -0.01480 1.90243 A9 1.90105 -0.00168 -0.00062 -0.01074 -0.01144 1.88962 A10 1.91288 0.00178 0.00015 0.01116 0.01122 1.92410 A11 1.91086 0.00159 0.00001 0.01115 0.01111 1.92197 A12 1.91151 0.00194 0.00006 0.01276 0.01272 1.92423 A13 1.90131 -0.00092 -0.00061 -0.00626 -0.00690 1.89441 A14 1.91359 -0.00140 0.00019 -0.00916 -0.00901 1.90458 A15 1.91360 -0.00140 0.00019 -0.00916 -0.00900 1.90460 A16 1.91099 0.00112 0.00002 0.00722 0.00721 1.91820 A17 1.91097 0.00112 0.00002 0.00722 0.00721 1.91818 A18 1.91330 0.00147 0.00017 0.01007 0.01021 1.92350 A19 1.91723 -0.00224 0.00043 -0.01515 -0.01480 1.90243 A20 1.91025 -0.00140 -0.00003 -0.00925 -0.00934 1.90090 A21 1.90104 -0.00168 -0.00063 -0.01074 -0.01144 1.88960 A22 1.91288 0.00178 0.00015 0.01116 0.01122 1.92410 A23 1.91150 0.00194 0.00006 0.01276 0.01273 1.92423 A24 1.91086 0.00159 0.00001 0.01115 0.01111 1.92197 A25 1.90474 -0.00253 -0.00038 -0.02037 -0.02103 1.88371 A26 1.90474 -0.00253 -0.00038 -0.02037 -0.02103 1.88371 A27 1.96472 -0.00480 0.00353 -0.01933 -0.01588 1.94883 A28 1.90455 0.00151 -0.00040 0.00037 -0.00054 1.90401 A29 1.89217 0.00429 -0.00120 0.03034 0.02905 1.92122 A30 1.89216 0.00429 -0.00120 0.03035 0.02906 1.92122 A31 3.13075 0.00007 -0.00071 0.00159 0.00089 3.13164 A32 3.14772 -0.00004 0.00040 -0.00090 -0.00050 3.14722 D1 1.03895 -0.00001 -0.00054 -0.00379 -0.00435 1.03460 D2 3.13992 -0.00009 -0.00011 -0.00524 -0.00536 3.13455 D3 -1.04967 -0.00010 -0.00016 -0.00538 -0.00554 -1.05521 D4 3.12461 0.00060 -0.00111 0.01078 0.00967 3.13428 D5 -1.05761 0.00052 -0.00068 0.00933 0.00865 -1.04895 D6 1.03599 0.00051 -0.00073 0.00919 0.00848 1.04446 D7 -1.02651 -0.00048 0.00135 -0.01031 -0.00896 -1.03547 D8 1.07446 -0.00056 0.00178 -0.01176 -0.00998 1.06448 D9 -3.11513 -0.00057 0.00173 -0.01190 -0.01015 -3.12528 D10 1.04330 0.00035 -0.00013 0.00557 0.00543 1.04873 D11 3.13424 0.00032 -0.00035 0.00508 0.00471 3.13895 D12 -1.04762 0.00038 0.00010 0.00606 0.00615 -1.04147 D13 -1.04671 -0.00034 0.00016 -0.00434 -0.00418 -1.05089 D14 1.04422 -0.00037 -0.00007 -0.00484 -0.00490 1.03933 D15 -3.13764 -0.00031 0.00038 -0.00385 -0.00346 -3.14110 D16 3.13987 0.00001 0.00001 0.00062 0.00064 3.14050 D17 -1.05238 -0.00002 -0.00021 0.00013 -0.00008 -1.05246 D18 1.04894 0.00004 0.00024 0.00112 0.00136 1.05030 D19 1.05726 -0.00052 0.00067 -0.00947 -0.00881 1.04845 D20 -3.12494 -0.00060 0.00110 -0.01093 -0.00983 -3.13477 D21 -1.03633 -0.00051 0.00072 -0.00934 -0.00863 -1.04496 D22 -3.14026 0.00009 0.00010 0.00510 0.00522 -3.13504 D23 -1.03927 0.00000 0.00053 0.00364 0.00419 -1.03508 D24 1.04934 0.00009 0.00016 0.00523 0.00539 1.05473 D25 -1.07478 0.00056 -0.00178 0.01160 0.00981 -1.06497 D26 1.02620 0.00047 -0.00135 0.01014 0.00879 1.03499 D27 3.11481 0.00056 -0.00173 0.01173 0.00999 3.12480 D28 3.12055 -0.00035 -0.00136 -0.00463 -0.00591 3.11464 D29 1.04066 0.00081 -0.00041 0.01900 0.01842 1.05908 D30 -1.06098 0.00023 -0.00089 0.00718 0.00624 -1.05473 D31 1.03975 -0.00058 -0.00047 -0.01188 -0.01223 1.02751 D32 -1.04014 0.00058 0.00047 0.01174 0.01210 -1.02805 D33 3.14140 0.00000 0.00000 -0.00008 -0.00008 3.14132 D34 -1.04106 -0.00081 0.00041 -0.01912 -0.01854 -1.05960 D35 -3.12095 0.00034 0.00136 0.00451 0.00579 -3.11516 D36 1.06059 -0.00023 0.00089 -0.00732 -0.00638 1.05421 Item Value Threshold Converged? Maximum Force 0.008392 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.074404 0.001800 NO RMS Displacement 0.017687 0.001200 NO Predicted change in Energy=-6.645310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571303 0.849175 -0.007326 2 6 0 -2.084460 0.851062 0.013601 3 1 0 -2.437266 1.884451 0.005747 4 1 0 -2.452627 0.319689 -0.865615 5 1 0 -2.414523 0.348683 0.924177 6 6 0 -0.046335 1.591520 1.201379 7 1 0 -0.404135 1.087571 2.100411 8 1 0 1.045296 1.583144 1.180027 9 1 0 -0.416156 2.618610 1.178845 10 6 0 -0.065347 -0.576886 0.013684 11 1 0 -0.444052 -1.101248 -0.865264 12 1 0 1.026539 -0.565226 0.005377 13 1 0 -0.428675 -1.055277 0.924516 14 6 0 -0.067432 1.561605 -1.251221 15 1 0 1.026734 1.564684 -1.217861 16 1 0 -0.429560 2.594120 -1.218175 17 6 0 -0.528700 0.908704 -2.468661 18 7 0 -0.902535 0.379570 -3.431244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513303 0.000000 3 H 2.133959 1.091983 0.000000 4 H 2.134572 1.091295 1.791085 0.000000 5 H 2.125005 1.091088 1.789585 1.790432 0.000000 6 C 1.512493 2.472458 2.689218 3.417639 2.688829 7 H 2.127752 2.689647 3.025930 3.685548 2.443591 8 H 2.135863 3.419337 3.687540 4.244577 3.682349 9 H 2.135877 2.695414 2.449497 3.689454 3.034946 10 C 1.513302 2.473025 3.418221 2.697428 2.684083 11 H 2.134573 2.697194 3.694043 2.460373 3.031032 12 H 2.133961 3.418224 4.242506 3.694089 3.677000 13 H 2.124996 2.684309 3.677033 3.031745 2.432014 14 C 1.519447 2.484562 2.701908 2.716653 3.422334 15 H 2.128631 3.421299 3.687650 3.712149 4.231930 16 H 2.128633 2.700781 2.456114 3.064333 3.683984 17 C 2.462424 2.930075 3.273744 2.572585 3.921901 18 N 3.471810 3.672358 4.053760 2.998137 4.610505 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 H 1.091872 1.787050 0.000000 9 H 1.091874 1.787039 1.791098 0.000000 10 C 2.472441 2.690655 2.694367 3.419336 0.000000 11 H 3.417630 3.686156 3.688812 4.244585 1.091294 12 H 2.689430 3.027826 2.448601 3.687168 1.091979 13 H 2.688563 2.444407 3.033008 3.682700 1.091092 14 C 2.452873 3.401693 2.673873 2.672843 2.484579 15 H 2.646680 3.644990 2.398031 2.989463 2.701049 16 H 2.646943 3.644632 2.991428 2.397182 3.421316 17 C 3.764055 4.574268 4.030541 4.029981 2.929797 18 N 4.864473 5.599006 5.148442 5.148086 3.671950 11 12 13 14 15 11 H 0.000000 12 H 1.791082 0.000000 13 H 1.790437 1.789585 0.000000 14 C 2.716909 2.701707 3.422338 0.000000 15 H 3.065082 2.456181 3.684045 1.094679 0.000000 16 H 3.712209 3.687650 4.231928 1.094676 1.783404 17 C 2.572539 3.272935 3.921846 1.456437 2.100997 18 N 2.997879 4.052694 4.610420 2.616697 3.166330 16 17 18 16 H 0.000000 17 C 2.100993 0.000000 18 N 3.166325 1.160303 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 0.665627 -0.018471 0.000003 2 6 0 0.580796 -0.886536 1.236673 3 1 0 0.650842 -0.250168 2.121295 4 1 0 -0.370372 -1.421484 1.230717 5 1 0 1.411731 -1.593356 1.216028 6 6 0 1.975738 0.737335 -0.000351 7 1 0 2.793120 0.014749 0.000749 8 1 0 2.030034 1.358652 -0.896565 9 1 0 2.029399 1.360628 0.894531 10 6 0 0.580395 -0.886944 -1.236352 11 1 0 -0.370548 -1.422281 -1.229656 12 1 0 0.649645 -0.250825 -2.121211 13 1 0 1.411639 -1.593415 -1.215986 14 6 0 -0.463176 0.998643 0.000035 15 1 0 -0.353259 1.624058 -0.891647 16 1 0 -0.353270 1.623996 0.891757 17 6 0 -1.768632 0.352893 0.000007 18 7 0 -2.802725 -0.173371 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4860865 1.7613717 1.7454064 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 316.2005122804 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= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2CN)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000086 -0.000014 0.005200 Ang= -0.60 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) = -306.393700575 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000326365 -0.000460330 0.002088896 2 6 -0.001362745 -0.000103814 0.000364559 3 1 0.000390774 -0.000933685 0.000082789 4 1 0.000321337 0.000515509 0.000937556 5 1 0.000164756 0.000470698 -0.000788107 6 6 0.000267109 0.000379461 0.000839445 7 1 0.000205795 0.000281059 -0.000812304 8 1 -0.000988740 -0.000165025 -0.000152793 9 1 0.000165126 -0.000990594 -0.000148121 10 6 0.000348253 -0.001323328 0.000370099 11 1 0.000379991 0.000474930 0.000937831 12 1 -0.001009439 0.000057283 0.000082496 13 1 0.000389566 0.000312369 -0.000789122 14 6 0.001546061 0.002178261 -0.000865023 15 1 -0.000688987 0.000691722 0.000321869 16 1 0.000881294 -0.000417807 0.000322278 17 6 -0.001130529 -0.001599848 -0.004337312 18 7 0.000446743 0.000633140 0.001544963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337312 RMS 0.001003551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512341 RMS 0.000671318 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= -5.99D-04 DEPred=-6.65D-04 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 8.4853D-01 2.9729D-01 Trust test= 9.02D-01 RLast= 9.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05017 Eigenvalues --- 0.05044 0.05179 0.05330 0.05353 0.05889 Eigenvalues --- 0.06045 0.06137 0.06159 0.06164 0.06199 Eigenvalues --- 0.06236 0.06242 0.14487 0.14710 0.14918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16143 Eigenvalues --- 0.23594 0.28443 0.35231 0.35740 0.35881 Eigenvalues --- 0.36875 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37892 0.41198 1.37447 RFO step: Lambda=-1.03045089D-04 EMin= 7.65796723D-03 Quartic linear search produced a step of -0.09560. Iteration 1 RMS(Cart)= 0.00474298 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85973 0.00049 -0.00071 0.00237 0.00166 2.86139 R2 2.85820 -0.00058 -0.00126 0.00057 -0.00069 2.85751 R3 2.85973 0.00050 -0.00071 0.00238 0.00166 2.86139 R4 2.87134 0.00351 -0.00085 0.01016 0.00932 2.88065 R5 2.06355 -0.00101 -0.00033 -0.00191 -0.00224 2.06131 R6 2.06225 -0.00111 -0.00045 -0.00196 -0.00241 2.05983 R7 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R8 2.06166 -0.00087 -0.00037 -0.00150 -0.00187 2.05979 R9 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R10 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R11 2.06225 -0.00112 -0.00045 -0.00196 -0.00242 2.05983 R12 2.06354 -0.00101 -0.00033 -0.00191 -0.00224 2.06130 R13 2.06186 -0.00093 -0.00032 -0.00172 -0.00204 2.05982 R14 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R15 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R16 2.75227 0.00298 0.00368 0.00337 0.00705 2.75932 R17 2.19265 -0.00171 -0.00028 -0.00069 -0.00097 2.19169 A1 1.91282 -0.00017 -0.00072 -0.00184 -0.00256 1.91026 A2 1.91271 0.00002 -0.00004 0.00051 0.00047 1.91318 A3 1.92018 0.00017 0.00095 0.00138 0.00234 1.92252 A4 1.91280 -0.00017 -0.00072 -0.00184 -0.00255 1.91024 A5 1.88493 -0.00001 -0.00047 0.00037 -0.00010 1.88483 A6 1.92020 0.00017 0.00095 0.00139 0.00234 1.92254 A7 1.90089 -0.00015 0.00089 -0.00243 -0.00153 1.89936 A8 1.90243 0.00009 0.00141 -0.00168 -0.00026 1.90217 A9 1.88962 0.00017 0.00109 -0.00091 0.00020 1.88981 A10 1.92410 0.00004 -0.00107 0.00208 0.00101 1.92511 A11 1.92197 -0.00006 -0.00106 0.00110 0.00005 1.92201 A12 1.92423 -0.00010 -0.00122 0.00170 0.00049 1.92472 A13 1.89441 -0.00017 0.00066 -0.00214 -0.00148 1.89293 A14 1.90458 -0.00026 0.00086 -0.00282 -0.00196 1.90262 A15 1.90460 -0.00026 0.00086 -0.00283 -0.00197 1.90263 A16 1.91820 0.00019 -0.00069 0.00212 0.00143 1.91963 A17 1.91818 0.00019 -0.00069 0.00212 0.00143 1.91961 A18 1.92350 0.00028 -0.00098 0.00340 0.00242 1.92593 A19 1.90243 0.00009 0.00141 -0.00168 -0.00026 1.90217 A20 1.90090 -0.00015 0.00089 -0.00243 -0.00153 1.89937 A21 1.88960 0.00017 0.00109 -0.00090 0.00020 1.88980 A22 1.92410 0.00004 -0.00107 0.00207 0.00101 1.92510 A23 1.92423 -0.00010 -0.00122 0.00170 0.00049 1.92473 A24 1.92197 -0.00006 -0.00106 0.00110 0.00004 1.92201 A25 1.88371 -0.00017 0.00201 -0.00486 -0.00283 1.88087 A26 1.88371 -0.00017 0.00201 -0.00487 -0.00284 1.88087 A27 1.94883 0.00094 0.00152 0.00253 0.00405 1.95289 A28 1.90401 -0.00050 0.00005 -0.00725 -0.00717 1.89684 A29 1.92122 -0.00007 -0.00278 0.00688 0.00411 1.92533 A30 1.92122 -0.00007 -0.00278 0.00687 0.00410 1.92532 A31 3.13164 -0.00042 -0.00008 -0.00740 -0.00748 3.12415 A32 3.14722 0.00023 0.00005 0.00403 0.00408 3.15129 D1 1.03460 0.00007 0.00042 0.00043 0.00084 1.03544 D2 3.13455 0.00009 0.00051 0.00048 0.00100 3.13555 D3 -1.05521 0.00013 0.00053 0.00103 0.00156 -1.05366 D4 3.13428 -0.00023 -0.00092 -0.00266 -0.00358 3.13069 D5 -1.04895 -0.00022 -0.00083 -0.00260 -0.00343 -1.05238 D6 1.04446 -0.00018 -0.00081 -0.00206 -0.00287 1.04159 D7 -1.03547 0.00009 0.00086 0.00026 0.00112 -1.03435 D8 1.06448 0.00011 0.00095 0.00032 0.00127 1.06576 D9 -3.12528 0.00015 0.00097 0.00086 0.00183 -3.12345 D10 1.04873 -0.00009 -0.00052 -0.00034 -0.00086 1.04787 D11 3.13895 -0.00011 -0.00045 -0.00070 -0.00115 3.13780 D12 -1.04147 -0.00007 -0.00059 0.00001 -0.00057 -1.04205 D13 -1.05089 0.00010 0.00040 0.00132 0.00172 -1.04918 D14 1.03933 0.00008 0.00047 0.00096 0.00143 1.04075 D15 -3.14110 0.00011 0.00033 0.00167 0.00200 -3.13910 D16 3.14050 0.00000 -0.00006 0.00048 0.00042 3.14093 D17 -1.05246 -0.00001 0.00001 0.00013 0.00013 -1.05233 D18 1.05030 0.00002 -0.00013 0.00084 0.00071 1.05101 D19 1.04845 0.00022 0.00084 0.00254 0.00338 1.05184 D20 -3.13477 0.00023 0.00094 0.00259 0.00353 -3.13124 D21 -1.04496 0.00018 0.00083 0.00199 0.00282 -1.04214 D22 -3.13504 -0.00009 -0.00050 -0.00055 -0.00104 -3.13609 D23 -1.03508 -0.00007 -0.00040 -0.00049 -0.00090 -1.03598 D24 1.05473 -0.00013 -0.00052 -0.00109 -0.00161 1.05312 D25 -1.06497 -0.00011 -0.00094 -0.00037 -0.00131 -1.06628 D26 1.03499 -0.00009 -0.00084 -0.00032 -0.00117 1.03383 D27 3.12480 -0.00015 -0.00095 -0.00092 -0.00188 3.12292 D28 3.11464 -0.00051 0.00057 -0.00807 -0.00751 3.10713 D29 1.05908 0.00026 -0.00176 0.00569 0.00394 1.06302 D30 -1.05473 -0.00012 -0.00060 -0.00118 -0.00177 -1.05651 D31 1.02751 -0.00038 0.00117 -0.00686 -0.00570 1.02181 D32 -1.02805 0.00038 -0.00116 0.00690 0.00575 -1.02230 D33 3.14132 0.00000 0.00001 0.00003 0.00003 3.14136 D34 -1.05960 -0.00026 0.00177 -0.00567 -0.00390 -1.06350 D35 -3.11516 0.00051 -0.00055 0.00810 0.00755 -3.10762 D36 1.05421 0.00012 0.00061 0.00123 0.00183 1.05604 Item Value Threshold Converged? Maximum Force 0.003512 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.021340 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-5.826151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.572005 0.848170 -0.008247 2 6 0 -2.085978 0.850541 0.016751 3 1 0 -2.436513 1.883455 0.009526 4 1 0 -2.455966 0.319476 -0.860299 5 1 0 -2.413627 0.349697 0.927750 6 6 0 -0.047308 1.590163 1.200335 7 1 0 -0.405324 1.085220 2.097522 8 1 0 1.043116 1.580777 1.177255 9 1 0 -0.418341 2.615547 1.176467 10 6 0 -0.065391 -0.578525 0.016911 11 1 0 -0.443215 -1.104530 -0.859845 12 1 0 1.025292 -0.564938 0.009239 13 1 0 -0.428103 -1.054065 0.928189 14 6 0 -0.066246 1.563173 -1.255926 15 1 0 1.027059 1.569867 -1.216762 16 1 0 -0.424604 2.596111 -1.217096 17 6 0 -0.525654 0.912946 -2.479954 18 7 0 -0.901731 0.380866 -3.439418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514181 0.000000 3 H 2.132727 1.090797 0.000000 4 H 2.134202 1.090017 1.789694 0.000000 5 H 2.125122 1.090009 1.787757 1.788806 0.000000 6 C 1.512128 2.470645 2.685581 3.415039 2.685614 7 H 2.125615 2.685010 3.020370 3.679701 2.437754 8 H 2.133247 3.416320 3.682800 4.241000 3.677891 9 H 2.133256 2.690948 2.443507 3.684057 3.029374 10 C 1.514182 2.474874 3.418131 2.700139 2.684295 11 H 2.134207 2.699887 3.695551 2.465554 3.031962 12 H 2.132730 3.418134 4.240132 3.695598 3.675104 13 H 2.125116 2.684547 3.675143 3.032743 2.431636 14 C 1.524377 2.491358 2.705941 2.722878 3.427998 15 H 2.130342 3.424906 3.687607 3.717796 4.233919 16 H 2.130338 2.707315 2.461759 3.071938 3.688219 17 C 2.472989 2.944833 3.284932 2.588744 3.936260 18 N 3.478508 3.683495 4.063070 3.011855 4.621575 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 H 1.090709 1.786181 0.000000 9 H 1.090710 1.786172 1.790699 0.000000 10 C 2.470633 2.685618 2.690311 3.416319 0.000000 11 H 3.415033 3.680008 3.683725 4.241009 1.090016 12 H 2.685822 3.021689 2.443087 3.682659 1.090795 13 H 2.685332 2.438114 3.028021 3.678015 1.090011 14 C 2.456483 3.404266 2.674204 2.673574 2.491383 15 H 2.645191 3.642950 2.394096 2.984991 2.707579 16 H 2.645423 3.642782 2.986306 2.393650 3.424927 17 C 3.772528 4.582296 4.035123 4.034821 2.944599 18 N 4.870292 5.603591 5.151299 5.151102 3.683219 11 12 13 14 15 11 H 0.000000 12 H 1.789688 0.000000 13 H 1.788810 1.787756 0.000000 14 C 2.723164 2.705727 3.428008 0.000000 15 H 3.072701 2.461803 3.688269 1.094027 0.000000 16 H 3.717891 3.687591 4.233916 1.094024 1.777780 17 C 2.588775 3.284152 3.936253 1.460169 2.106683 18 N 3.011782 4.062167 4.621616 2.619832 3.173980 16 17 18 16 H 0.000000 17 C 2.106671 0.000000 18 N 3.173904 1.159790 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 0.666536 -0.017962 0.000003 2 6 0 0.588505 -0.886903 1.237581 3 1 0 0.657224 -0.249509 2.120103 4 1 0 -0.358882 -1.425955 1.233248 5 1 0 1.422441 -1.588471 1.215837 6 6 0 1.974039 0.741622 -0.000275 7 1 0 2.791795 0.020956 0.000413 8 1 0 2.024459 1.361843 -0.896059 9 1 0 2.024107 1.363128 0.894640 10 6 0 0.588222 -0.887280 -1.237293 11 1 0 -0.358918 -1.426756 -1.232305 12 1 0 0.656179 -0.250105 -2.120029 13 1 0 1.422491 -1.588464 -1.215799 14 6 0 -0.468909 0.999135 0.000002 15 1 0 -0.354932 1.626689 -0.888862 16 1 0 -0.354990 1.626622 0.888917 17 6 0 -1.778440 0.353207 -0.000052 18 7 0 -2.808176 -0.180419 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776190 1.7545595 1.7379916 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 315.8577533846 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: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2CN)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 0.000008 -0.001389 Ang= -0.16 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) = -306.393759408 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000387945 -0.000548102 0.000860535 2 6 -0.000015841 0.000039211 -0.000185951 3 1 0.000014800 -0.000239468 0.000005568 4 1 -0.000001896 0.000126999 0.000205337 5 1 0.000022149 0.000090378 -0.000198207 6 6 0.000067146 0.000096422 -0.000225492 7 1 0.000090373 0.000122680 -0.000178449 8 1 -0.000224819 0.000052017 0.000108742 9 1 0.000119869 -0.000196374 0.000110834 10 6 0.000038731 -0.000003105 -0.000183485 11 1 0.000121059 0.000040887 0.000204535 12 1 -0.000229897 -0.000065716 0.000006086 13 1 0.000077576 0.000051097 -0.000199240 14 6 0.000575877 0.000803921 -0.000578219 15 1 -0.000288186 0.000017806 -0.000041648 16 1 0.000112996 -0.000264697 -0.000042012 17 6 -0.000241706 -0.000330712 -0.000025692 18 7 0.000149713 0.000206757 0.000356758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860535 RMS 0.000261171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650019 RMS 0.000151084 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 1 2 3 4 DE= -5.88D-05 DEPred=-5.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.1930D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.04978 Eigenvalues --- 0.05044 0.05185 0.05333 0.05493 0.05857 Eigenvalues --- 0.06095 0.06166 0.06169 0.06217 0.06240 Eigenvalues --- 0.06246 0.06414 0.14488 0.14765 0.15222 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16105 0.16167 Eigenvalues --- 0.23119 0.28659 0.35276 0.35740 0.35803 Eigenvalues --- 0.36601 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37594 0.39029 1.36593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.66047915D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01474 -0.01474 Iteration 1 RMS(Cart)= 0.00165606 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86139 -0.00002 0.00002 0.00016 0.00019 2.86157 R2 2.85751 -0.00009 -0.00001 -0.00017 -0.00018 2.85733 R3 2.86139 -0.00002 0.00002 0.00016 0.00019 2.86158 R4 2.88065 0.00058 0.00014 0.00229 0.00243 2.88308 R5 2.06131 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R6 2.05983 -0.00023 -0.00004 -0.00068 -0.00072 2.05911 R7 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R8 2.05979 -0.00023 -0.00003 -0.00067 -0.00070 2.05909 R9 2.06114 -0.00023 -0.00003 -0.00067 -0.00070 2.06044 R10 2.06114 -0.00023 -0.00003 -0.00067 -0.00070 2.06044 R11 2.05983 -0.00023 -0.00004 -0.00068 -0.00072 2.05911 R12 2.06130 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R13 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R14 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R15 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R16 2.75932 -0.00019 0.00010 -0.00056 -0.00045 2.75887 R17 2.19169 -0.00044 -0.00001 -0.00034 -0.00035 2.19133 A1 1.91026 0.00005 -0.00004 0.00074 0.00071 1.91097 A2 1.91318 0.00001 0.00001 0.00023 0.00024 1.91342 A3 1.92252 -0.00004 0.00003 -0.00071 -0.00068 1.92184 A4 1.91024 0.00005 -0.00004 0.00075 0.00071 1.91095 A5 1.88483 -0.00001 0.00000 -0.00028 -0.00029 1.88455 A6 1.92254 -0.00004 0.00003 -0.00072 -0.00068 1.92186 A7 1.89936 0.00007 -0.00002 0.00036 0.00033 1.89970 A8 1.90217 0.00010 0.00000 0.00064 0.00064 1.90281 A9 1.88981 0.00003 0.00000 0.00015 0.00015 1.88996 A10 1.92511 -0.00008 0.00001 -0.00035 -0.00033 1.92478 A11 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A12 1.92472 -0.00007 0.00001 -0.00043 -0.00043 1.92429 A13 1.89293 -0.00002 -0.00002 -0.00037 -0.00039 1.89254 A14 1.90262 0.00014 -0.00003 0.00087 0.00084 1.90346 A15 1.90263 0.00014 -0.00003 0.00086 0.00083 1.90346 A16 1.91963 -0.00007 0.00002 -0.00052 -0.00050 1.91913 A17 1.91961 -0.00007 0.00002 -0.00051 -0.00049 1.91912 A18 1.92593 -0.00011 0.00004 -0.00031 -0.00027 1.92566 A19 1.90217 0.00010 0.00000 0.00064 0.00064 1.90281 A20 1.89937 0.00007 -0.00002 0.00035 0.00033 1.89970 A21 1.88980 0.00003 0.00000 0.00015 0.00015 1.88995 A22 1.92510 -0.00008 0.00001 -0.00035 -0.00033 1.92477 A23 1.92473 -0.00007 0.00001 -0.00043 -0.00043 1.92430 A24 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A25 1.88087 0.00016 -0.00004 0.00072 0.00068 1.88155 A26 1.88087 0.00016 -0.00004 0.00072 0.00068 1.88155 A27 1.95289 -0.00065 0.00006 -0.00278 -0.00272 1.95017 A28 1.89684 -0.00004 -0.00011 -0.00007 -0.00018 1.89666 A29 1.92533 0.00019 0.00006 0.00074 0.00080 1.92613 A30 1.92532 0.00019 0.00006 0.00072 0.00078 1.92610 A31 3.12415 0.00002 -0.00011 -0.00001 -0.00012 3.12403 A32 3.15129 0.00000 0.00006 0.00015 0.00021 3.15151 D1 1.03544 -0.00004 0.00001 -0.00130 -0.00129 1.03416 D2 3.13555 -0.00003 0.00001 -0.00112 -0.00111 3.13444 D3 -1.05366 -0.00004 0.00002 -0.00119 -0.00116 -1.05482 D4 3.13069 0.00005 -0.00005 0.00022 0.00017 3.13086 D5 -1.05238 0.00006 -0.00005 0.00040 0.00035 -1.05204 D6 1.04159 0.00005 -0.00004 0.00033 0.00029 1.04188 D7 -1.03435 -0.00003 0.00002 -0.00098 -0.00096 -1.03531 D8 1.06576 -0.00002 0.00002 -0.00080 -0.00078 1.06497 D9 -3.12345 -0.00003 0.00003 -0.00087 -0.00084 -3.12429 D10 1.04787 0.00004 -0.00001 0.00084 0.00082 1.04870 D11 3.13780 0.00002 -0.00002 0.00050 0.00048 3.13828 D12 -1.04205 0.00005 -0.00001 0.00117 0.00116 -1.04088 D13 -1.04918 -0.00003 0.00003 -0.00036 -0.00034 -1.04952 D14 1.04075 -0.00005 0.00002 -0.00070 -0.00068 1.04007 D15 -3.13910 -0.00001 0.00003 -0.00003 0.00000 -3.13910 D16 3.14093 0.00000 0.00001 0.00024 0.00025 3.14117 D17 -1.05233 -0.00002 0.00000 -0.00010 -0.00010 -1.05242 D18 1.05101 0.00002 0.00001 0.00057 0.00058 1.05159 D19 1.05184 -0.00006 0.00005 -0.00034 -0.00029 1.05155 D20 -3.13124 -0.00005 0.00005 -0.00017 -0.00012 -3.13135 D21 -1.04214 -0.00005 0.00004 -0.00028 -0.00024 -1.04238 D22 -3.13609 0.00003 -0.00002 0.00118 0.00116 -3.13493 D23 -1.03598 0.00004 -0.00001 0.00135 0.00133 -1.03464 D24 1.05312 0.00004 -0.00002 0.00124 0.00122 1.05433 D25 -1.06628 0.00002 -0.00002 0.00085 0.00083 -1.06545 D26 1.03383 0.00003 -0.00002 0.00102 0.00101 1.03483 D27 3.12292 0.00003 -0.00003 0.00092 0.00089 3.12381 D28 3.10713 0.00008 -0.00011 0.00070 0.00059 3.10772 D29 1.06302 -0.00004 0.00006 0.00003 0.00009 1.06311 D30 -1.05651 0.00002 -0.00003 0.00037 0.00035 -1.05616 D31 1.02181 0.00006 -0.00008 0.00038 0.00030 1.02211 D32 -1.02230 -0.00006 0.00008 -0.00029 -0.00020 -1.02250 D33 3.14136 0.00000 0.00000 0.00006 0.00006 3.14142 D34 -1.06350 0.00004 -0.00006 0.00006 0.00000 -1.06350 D35 -3.10762 -0.00008 0.00011 -0.00061 -0.00050 -3.10811 D36 1.05604 -0.00002 0.00003 -0.00026 -0.00024 1.05581 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.007140 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-3.715558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571882 0.848345 -0.007695 2 6 0 -2.085974 0.850885 0.015959 3 1 0 -2.436592 1.883375 0.009536 4 1 0 -2.455773 0.320951 -0.861382 5 1 0 -2.414549 0.349403 0.925857 6 6 0 -0.047211 1.590308 1.200797 7 1 0 -0.405108 1.085125 2.097444 8 1 0 1.042861 1.581304 1.178560 9 1 0 -0.418148 2.615355 1.178007 10 6 0 -0.065104 -0.578418 0.016141 11 1 0 -0.441878 -1.103850 -0.860939 12 1 0 1.025209 -0.565073 0.009339 13 1 0 -0.428177 -1.055044 0.926288 14 6 0 -0.065480 1.564212 -1.256190 15 1 0 1.027423 1.570975 -1.217657 16 1 0 -0.423532 2.596831 -1.217965 17 6 0 -0.526599 0.911690 -2.478064 18 7 0 -0.904025 0.377576 -3.435639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514279 0.000000 3 H 2.132775 1.090417 0.000000 4 H 2.134473 1.089637 1.788863 0.000000 5 H 2.125061 1.089661 1.786953 1.787941 0.000000 6 C 1.512033 2.471264 2.685914 3.415410 2.686955 7 H 2.124968 2.685658 3.020511 3.680195 2.439621 8 H 2.133501 3.416836 3.682996 4.241497 3.679011 9 H 2.133506 2.691720 2.444430 3.684469 3.030467 10 C 1.514280 2.475242 3.418249 2.700780 2.684833 11 H 2.134476 2.700554 3.695960 2.466948 3.032493 12 H 2.132777 3.418252 4.240161 3.696003 3.675352 13 H 2.125056 2.685062 3.675387 3.033196 2.432724 14 C 1.525662 2.491905 2.706676 2.723063 3.428587 15 H 2.131661 3.425431 3.688223 3.717815 4.234863 16 H 2.131658 2.708248 2.463369 3.071935 3.689316 17 C 2.471596 2.942023 3.283352 2.585411 3.932837 18 N 3.476024 3.678934 4.060224 3.006315 4.615748 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 H 1.090336 1.785261 0.000000 9 H 1.090337 1.785255 1.789918 0.000000 10 C 2.471255 2.686038 2.691321 3.416835 0.000000 11 H 3.415406 3.680352 3.684299 4.241502 1.089635 12 H 2.686135 3.021447 2.444243 3.682958 1.090416 13 H 2.686703 2.439766 3.029509 3.679034 1.089662 14 C 2.457194 3.404663 2.675205 2.674807 2.491924 15 H 2.646532 3.643911 2.396289 2.986572 2.708461 16 H 2.646718 3.643834 2.987463 2.396049 3.425448 17 C 3.771520 4.580406 4.035157 4.034984 2.941846 18 N 4.868408 5.600407 5.150744 5.150676 3.678654 11 12 13 14 15 11 H 0.000000 12 H 1.788857 0.000000 13 H 1.787946 1.786953 0.000000 14 C 2.723316 2.706477 3.428594 0.000000 15 H 3.072585 2.463377 3.689343 1.093603 0.000000 16 H 3.717909 3.688192 4.234859 1.093602 1.776978 17 C 2.585474 3.282699 3.932855 1.459929 2.106720 18 N 3.006208 4.059361 4.615760 2.619401 3.173979 16 17 18 16 H 0.000000 17 C 2.106698 0.000000 18 N 3.173964 1.159603 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 0.666614 -0.018293 0.000002 2 6 0 0.586070 -0.886826 1.237825 3 1 0 0.656410 -0.249963 2.120132 4 1 0 -0.362219 -1.423522 1.234024 5 1 0 1.417827 -1.590450 1.216507 6 6 0 1.975059 0.739475 -0.000318 7 1 0 2.791278 0.017628 0.000174 8 1 0 2.027176 1.359582 -0.895630 9 1 0 2.027023 1.360615 0.894288 10 6 0 0.585799 -0.887376 -1.237418 11 1 0 -0.362270 -1.424450 -1.232924 12 1 0 0.655441 -0.250857 -2.120028 13 1 0 1.417856 -1.590652 -1.216217 14 6 0 -0.468121 1.001522 -0.000082 15 1 0 -0.353935 1.628771 -0.888614 16 1 0 -0.353952 1.628893 0.888364 17 6 0 -1.776739 0.354288 -0.000025 18 7 0 -2.805620 -0.180578 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758199 1.7563260 1.7396250 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 315.8942431845 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: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)3(CH2CN)]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 0.000430 Ang= 0.05 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) = -306.393763349 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000120795 -0.000170203 0.000348474 2 6 0.000174034 0.000038474 -0.000044106 3 1 -0.000008797 0.000025857 0.000005464 4 1 -0.000000476 -0.000015651 -0.000014216 5 1 -0.000002989 -0.000024407 0.000031947 6 6 -0.000085238 -0.000119312 -0.000199391 7 1 0.000003898 0.000002695 0.000058913 8 1 0.000024144 -0.000000409 0.000004387 9 1 -0.000010412 0.000021676 0.000005442 10 6 -0.000022999 0.000176465 -0.000043498 11 1 -0.000013837 -0.000005315 -0.000014909 12 1 0.000027565 0.000000416 0.000006330 13 1 -0.000022661 -0.000011141 0.000031233 14 6 0.000145751 0.000207550 -0.000222467 15 1 -0.000029980 -0.000071637 0.000019305 16 1 -0.000056207 -0.000050890 0.000021326 17 6 0.000003290 0.000000043 0.000014371 18 7 -0.000004293 -0.000004211 -0.000008605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348474 RMS 0.000089306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200782 RMS 0.000042959 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 1 2 3 4 5 DE= -3.94D-06 DEPred=-3.72D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-03 DXNew= 8.4853D-01 2.0321D-02 Trust test= 1.06D+00 RLast= 6.77D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00762 0.00766 0.00766 0.00766 0.04949 Eigenvalues --- 0.05044 0.05161 0.05336 0.05482 0.05872 Eigenvalues --- 0.06121 0.06161 0.06164 0.06217 0.06237 Eigenvalues --- 0.06244 0.06423 0.14488 0.14767 0.14981 Eigenvalues --- 0.15671 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16095 0.16296 Eigenvalues --- 0.22067 0.27958 0.33902 0.35487 0.35740 Eigenvalues --- 0.37149 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37397 Eigenvalues --- 0.38583 0.41878 1.36947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.96727816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04859 -0.04400 -0.00459 Iteration 1 RMS(Cart)= 0.00024582 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86157 -0.00016 0.00002 -0.00044 -0.00042 2.86115 R2 2.85733 -0.00017 -0.00001 -0.00050 -0.00051 2.85681 R3 2.86158 -0.00016 0.00002 -0.00044 -0.00042 2.86115 R4 2.88308 0.00020 0.00016 0.00072 0.00088 2.88397 R5 2.06059 0.00003 -0.00005 0.00006 0.00001 2.06060 R6 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05910 R7 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R8 2.05909 0.00005 -0.00004 0.00011 0.00006 2.05915 R9 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R10 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R11 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05910 R12 2.06059 0.00003 -0.00005 0.00006 0.00001 2.06060 R13 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R14 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R15 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R16 2.75887 0.00000 0.00001 -0.00002 -0.00001 2.75886 R17 2.19133 0.00001 -0.00002 0.00000 -0.00002 2.19131 A1 1.91097 0.00000 0.00002 0.00006 0.00008 1.91105 A2 1.91342 0.00001 0.00001 0.00016 0.00018 1.91360 A3 1.92184 -0.00001 -0.00002 -0.00012 -0.00014 1.92170 A4 1.91095 0.00000 0.00002 0.00006 0.00008 1.91104 A5 1.88455 0.00000 -0.00001 -0.00005 -0.00006 1.88449 A6 1.92186 -0.00001 -0.00002 -0.00012 -0.00015 1.92171 A7 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A8 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A9 1.88996 -0.00001 0.00001 -0.00012 -0.00011 1.88985 A10 1.92478 0.00001 -0.00001 0.00009 0.00007 1.92485 A11 1.92168 0.00000 -0.00002 0.00002 0.00001 1.92169 A12 1.92429 0.00000 -0.00002 -0.00003 -0.00005 1.92424 A13 1.89254 0.00006 -0.00003 0.00037 0.00034 1.89288 A14 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90347 A15 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90348 A16 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A17 1.91912 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A18 1.92566 0.00000 0.00000 -0.00006 -0.00006 1.92560 A19 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A20 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A21 1.88995 -0.00001 0.00001 -0.00012 -0.00011 1.88984 A22 1.92477 0.00001 -0.00001 0.00008 0.00007 1.92484 A23 1.92430 0.00000 -0.00002 -0.00003 -0.00005 1.92425 A24 1.92168 0.00000 -0.00002 0.00002 0.00001 1.92169 A25 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A26 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A27 1.95017 0.00000 -0.00011 -0.00013 -0.00024 1.94992 A28 1.89666 0.00008 -0.00004 0.00072 0.00068 1.89733 A29 1.92613 0.00002 0.00006 0.00005 0.00011 1.92624 A30 1.92610 0.00002 0.00006 0.00007 0.00013 1.92623 A31 3.12403 0.00000 -0.00004 -0.00011 -0.00015 3.12388 A32 3.15151 0.00000 0.00003 0.00001 0.00004 3.15154 D1 1.03416 -0.00001 -0.00006 -0.00029 -0.00035 1.03381 D2 3.13444 0.00000 -0.00005 -0.00016 -0.00021 3.13423 D3 -1.05482 -0.00001 -0.00005 -0.00029 -0.00034 -1.05516 D4 3.13086 0.00000 -0.00001 -0.00008 -0.00009 3.13077 D5 -1.05204 0.00001 0.00000 0.00005 0.00005 -1.05199 D6 1.04188 0.00000 0.00000 -0.00007 -0.00007 1.04181 D7 -1.03531 -0.00001 -0.00004 -0.00020 -0.00024 -1.03556 D8 1.06497 0.00000 -0.00003 -0.00007 -0.00011 1.06487 D9 -3.12429 -0.00001 -0.00003 -0.00020 -0.00023 -3.12452 D10 1.04870 0.00001 0.00004 0.00027 0.00030 1.04900 D11 3.13828 0.00001 0.00002 0.00031 0.00033 3.13861 D12 -1.04088 0.00001 0.00005 0.00022 0.00027 -1.04061 D13 -1.04952 -0.00001 -0.00001 -0.00001 -0.00002 -1.04953 D14 1.04007 0.00000 -0.00003 0.00004 0.00001 1.04008 D15 -3.13910 -0.00001 0.00001 -0.00006 -0.00005 -3.13914 D16 3.14117 0.00000 0.00001 0.00013 0.00015 3.14132 D17 -1.05242 0.00000 0.00000 0.00018 0.00017 -1.05225 D18 1.05159 0.00000 0.00003 0.00008 0.00012 1.05171 D19 1.05155 -0.00001 0.00000 0.00004 0.00004 1.05159 D20 -3.13135 0.00000 0.00001 0.00017 0.00018 -3.13118 D21 -1.04238 0.00000 0.00000 0.00016 0.00016 -1.04222 D22 -3.13493 0.00000 0.00005 0.00025 0.00030 -3.13462 D23 -1.03464 0.00001 0.00006 0.00038 0.00044 -1.03420 D24 1.05433 0.00001 0.00005 0.00037 0.00043 1.05476 D25 -1.06545 0.00000 0.00003 0.00016 0.00019 -1.06526 D26 1.03483 0.00001 0.00004 0.00029 0.00033 1.03516 D27 3.12381 0.00001 0.00003 0.00028 0.00032 3.12412 D28 3.10772 0.00001 -0.00001 0.00026 0.00026 3.10798 D29 1.06311 -0.00002 0.00002 -0.00021 -0.00019 1.06292 D30 -1.05616 0.00000 0.00001 0.00001 0.00002 -1.05614 D31 1.02211 0.00002 -0.00001 0.00029 0.00027 1.02239 D32 -1.02250 -0.00002 0.00002 -0.00019 -0.00017 -1.02267 D33 3.14142 0.00000 0.00000 0.00004 0.00004 3.14146 D34 -1.06350 0.00002 -0.00002 0.00031 0.00029 -1.06321 D35 -3.10811 -0.00001 0.00001 -0.00016 -0.00015 -3.10827 D36 1.05581 0.00000 0.00000 0.00006 0.00006 1.05586 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.038938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.512 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5143 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.5257 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0903 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4902 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6309 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1132 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4897 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9765 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8445 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.0228 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2867 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2817 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.1043 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2539 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.4345 -DE/DX = 0.0001 ! ! A14 A(1,6,8) 109.0601 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.0605 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.9582 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9576 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3319 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0231 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8447 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2863 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2812 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2544 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.1043 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.805 -DE/DX = -0.0001 ! ! A26 A(1,14,16) 107.8048 -DE/DX = -0.0001 ! ! A27 A(1,14,17) 111.7364 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.6705 -DE/DX = 0.0001 ! ! A29 A(15,14,17) 110.359 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3573 -DE/DX = 0.0 ! ! A31 L(14,17,18,4,-1) 178.9938 -DE/DX = 0.0 ! ! A32 L(14,17,18,4,-2) 180.568 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.2528 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.5904 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.4368 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.3851 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.2772 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.6955 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -59.3191 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.0185 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.0087 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0858 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.8104 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.6383 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.1329 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.5918 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -179.8569 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9759 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.2995 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.2518 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.2492 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.4134 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.724 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.618 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.2806 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.4088 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.0458 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.2916 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.981 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 178.0594 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.9116 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.5134 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.5627 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5851 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9899 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.934 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -178.0818 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571882 0.848345 -0.007695 2 6 0 -2.085974 0.850885 0.015959 3 1 0 -2.436592 1.883375 0.009536 4 1 0 -2.455773 0.320951 -0.861382 5 1 0 -2.414549 0.349403 0.925857 6 6 0 -0.047211 1.590308 1.200797 7 1 0 -0.405108 1.085125 2.097444 8 1 0 1.042861 1.581304 1.178560 9 1 0 -0.418148 2.615355 1.178007 10 6 0 -0.065104 -0.578418 0.016141 11 1 0 -0.441878 -1.103850 -0.860939 12 1 0 1.025209 -0.565073 0.009339 13 1 0 -0.428177 -1.055044 0.926288 14 6 0 -0.065480 1.564212 -1.256190 15 1 0 1.027423 1.570975 -1.217657 16 1 0 -0.423532 2.596831 -1.217965 17 6 0 -0.526599 0.911690 -2.478064 18 7 0 -0.904025 0.377576 -3.435639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514279 0.000000 3 H 2.132775 1.090417 0.000000 4 H 2.134473 1.089637 1.788863 0.000000 5 H 2.125061 1.089661 1.786953 1.787941 0.000000 6 C 1.512033 2.471264 2.685914 3.415410 2.686955 7 H 2.124968 2.685658 3.020511 3.680195 2.439621 8 H 2.133501 3.416836 3.682996 4.241497 3.679011 9 H 2.133506 2.691720 2.444430 3.684469 3.030467 10 C 1.514280 2.475242 3.418249 2.700780 2.684833 11 H 2.134476 2.700554 3.695960 2.466948 3.032493 12 H 2.132777 3.418252 4.240161 3.696003 3.675352 13 H 2.125056 2.685062 3.675387 3.033196 2.432724 14 C 1.525662 2.491905 2.706676 2.723063 3.428587 15 H 2.131661 3.425431 3.688223 3.717815 4.234863 16 H 2.131658 2.708248 2.463369 3.071935 3.689316 17 C 2.471596 2.942023 3.283352 2.585411 3.932837 18 N 3.476024 3.678934 4.060224 3.006315 4.615748 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 H 1.090336 1.785261 0.000000 9 H 1.090337 1.785255 1.789918 0.000000 10 C 2.471255 2.686038 2.691321 3.416835 0.000000 11 H 3.415406 3.680352 3.684299 4.241502 1.089635 12 H 2.686135 3.021447 2.444243 3.682958 1.090416 13 H 2.686703 2.439766 3.029509 3.679034 1.089662 14 C 2.457194 3.404663 2.675205 2.674807 2.491924 15 H 2.646532 3.643911 2.396289 2.986572 2.708461 16 H 2.646718 3.643834 2.987463 2.396049 3.425448 17 C 3.771520 4.580406 4.035157 4.034984 2.941846 18 N 4.868408 5.600407 5.150744 5.150676 3.678654 11 12 13 14 15 11 H 0.000000 12 H 1.788857 0.000000 13 H 1.787946 1.786953 0.000000 14 C 2.723316 2.706477 3.428594 0.000000 15 H 3.072585 2.463377 3.689343 1.093603 0.000000 16 H 3.717909 3.688192 4.234859 1.093602 1.776978 17 C 2.585474 3.282699 3.932855 1.459929 2.106720 18 N 3.006208 4.059361 4.615760 2.619401 3.173979 16 17 18 16 H 0.000000 17 C 2.106698 0.000000 18 N 3.173964 1.159603 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 0.666614 -0.018293 0.000002 2 6 0 0.586070 -0.886826 1.237825 3 1 0 0.656410 -0.249963 2.120132 4 1 0 -0.362219 -1.423522 1.234024 5 1 0 1.417827 -1.590450 1.216507 6 6 0 1.975059 0.739475 -0.000318 7 1 0 2.791278 0.017628 0.000174 8 1 0 2.027176 1.359582 -0.895630 9 1 0 2.027023 1.360615 0.894288 10 6 0 0.585799 -0.887376 -1.237418 11 1 0 -0.362270 -1.424450 -1.232924 12 1 0 0.655441 -0.250857 -2.120028 13 1 0 1.417856 -1.590652 -1.216217 14 6 0 -0.468121 1.001522 -0.000082 15 1 0 -0.353935 1.628771 -0.888614 16 1 0 -0.353952 1.628893 0.888364 17 6 0 -1.776739 0.354288 -0.000025 18 7 0 -2.805620 -0.180578 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758199 1.7563260 1.7396250 ********************************************************************** 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 -- -14.66834 -14.51511 -10.47135 -10.42990 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40304 -1.21463 -1.07872 -0.97238 Alpha occ. eigenvalues -- -0.94001 -0.93733 -0.83539 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71779 -0.66910 -0.65214 -0.61723 -0.60851 Alpha occ. eigenvalues -- -0.60047 -0.59336 -0.59178 -0.59113 -0.52551 Alpha occ. eigenvalues -- -0.50889 -0.50043 Alpha virt. eigenvalues -- -0.18172 -0.14115 -0.12377 -0.08307 -0.07818 Alpha virt. eigenvalues -- -0.07118 -0.06119 -0.04148 -0.03693 -0.03562 Alpha virt. eigenvalues -- -0.02098 -0.02029 -0.01667 0.00406 0.01315 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03899 0.17190 0.27892 Alpha virt. eigenvalues -- 0.27951 0.28838 0.29387 0.34988 0.36058 Alpha virt. eigenvalues -- 0.39376 0.41895 0.44269 0.47135 0.49042 Alpha virt. eigenvalues -- 0.52002 0.52635 0.54749 0.57862 0.58818 Alpha virt. eigenvalues -- 0.60942 0.61922 0.63647 0.64204 0.66900 Alpha virt. eigenvalues -- 0.68195 0.68246 0.69543 0.71482 0.72658 Alpha virt. eigenvalues -- 0.73282 0.74516 0.77624 0.77829 0.80146 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99768 1.02751 1.09803 Alpha virt. eigenvalues -- 1.24644 1.25293 1.26087 1.26311 1.29051 Alpha virt. eigenvalues -- 1.30686 1.34494 1.37105 1.45166 1.52353 Alpha virt. eigenvalues -- 1.55053 1.60022 1.60912 1.61351 1.63357 Alpha virt. eigenvalues -- 1.65736 1.66690 1.68677 1.68951 1.76405 Alpha virt. eigenvalues -- 1.77190 1.81549 1.82003 1.82652 1.83827 Alpha virt. eigenvalues -- 1.86017 1.86812 1.89075 1.89087 1.90512 Alpha virt. eigenvalues -- 1.90878 1.92025 1.94666 1.97176 2.07535 Alpha virt. eigenvalues -- 2.10279 2.11251 2.16843 2.20406 2.21350 Alpha virt. eigenvalues -- 2.31462 2.38770 2.40793 2.43294 2.43651 Alpha virt. eigenvalues -- 2.45524 2.46555 2.47898 2.49428 2.53370 Alpha virt. eigenvalues -- 2.61620 2.65559 2.67045 2.67454 2.71129 Alpha virt. eigenvalues -- 2.71229 2.73179 2.76835 2.80018 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03146 3.03364 3.15014 3.19428 Alpha virt. eigenvalues -- 3.20227 3.21977 3.22348 3.23275 3.29893 Alpha virt. eigenvalues -- 3.31094 3.90480 3.97311 4.09728 4.30676 Alpha virt. eigenvalues -- 4.32281 4.33551 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853391 0.229784 -0.029738 -0.027971 -0.028124 0.234903 2 C 0.229784 4.953162 0.388583 0.387881 0.389957 -0.043463 3 H -0.029738 0.388583 0.497731 -0.021647 -0.022776 -0.002721 4 H -0.027971 0.387881 -0.021647 0.469144 -0.020522 0.003511 5 H -0.028124 0.389957 -0.022776 -0.020522 0.490745 -0.002943 6 C 0.234903 -0.043463 -0.002721 0.003511 -0.002943 4.926204 7 H -0.028041 -0.003009 -0.000379 -0.000006 0.002967 0.391935 8 H -0.028719 0.003733 0.000011 -0.000173 0.000032 0.389360 9 H -0.028720 -0.002926 0.003102 0.000025 -0.000403 0.389357 10 C 0.229779 -0.044215 0.003660 -0.002683 -0.003279 -0.043465 11 H -0.027971 -0.002680 0.000029 0.002660 -0.000363 0.003511 12 H -0.029738 0.003659 -0.000188 0.000029 0.000030 -0.002724 13 H -0.028125 -0.003281 0.000030 -0.000362 0.003267 -0.002939 14 C 0.221287 -0.042342 -0.001294 -0.006119 0.003874 -0.045870 15 H -0.031026 0.003580 0.000015 0.000103 -0.000144 -0.002250 16 H -0.031025 -0.002927 0.003119 -0.000257 -0.000046 -0.002255 17 C -0.037575 -0.005728 -0.001204 0.009682 0.000177 0.004184 18 N -0.001094 -0.001581 -0.000019 0.002224 0.000025 -0.000043 7 8 9 10 11 12 1 N -0.028041 -0.028719 -0.028720 0.229779 -0.027971 -0.029738 2 C -0.003009 0.003733 -0.002926 -0.044215 -0.002680 0.003659 3 H -0.000379 0.000011 0.003102 0.003660 0.000029 -0.000188 4 H -0.000006 -0.000173 0.000025 -0.002683 0.002660 0.000029 5 H 0.002967 0.000032 -0.000403 -0.003279 -0.000363 0.000030 6 C 0.391935 0.389360 0.389357 -0.043465 0.003511 -0.002724 7 H 0.488273 -0.022239 -0.022240 -0.003011 -0.000007 -0.000378 8 H -0.022239 0.495900 -0.023096 -0.002924 0.000025 0.003104 9 H -0.022240 -0.023096 0.495910 0.003733 -0.000173 0.000011 10 C -0.003011 -0.002924 0.003733 4.953158 0.387883 0.388584 11 H -0.000007 0.000025 -0.000173 0.387883 0.469142 -0.021646 12 H -0.000378 0.003104 0.000011 0.388584 -0.021646 0.497726 13 H 0.002965 -0.000405 0.000032 0.389954 -0.020523 -0.022776 14 C 0.003615 -0.003091 -0.003087 -0.042339 -0.006120 -0.001290 15 H -0.000017 0.003453 -0.000471 -0.002929 -0.000256 0.003118 16 H -0.000017 -0.000470 0.003455 0.003580 0.000102 0.000015 17 C -0.000216 0.000125 0.000126 -0.005724 0.009679 -0.001207 18 N 0.000000 0.000001 0.000001 -0.001581 0.002224 -0.000019 13 14 15 16 17 18 1 N -0.028125 0.221287 -0.031026 -0.031025 -0.037575 -0.001094 2 C -0.003281 -0.042342 0.003580 -0.002927 -0.005728 -0.001581 3 H 0.000030 -0.001294 0.000015 0.003119 -0.001204 -0.000019 4 H -0.000362 -0.006119 0.000103 -0.000257 0.009682 0.002224 5 H 0.003267 0.003874 -0.000144 -0.000046 0.000177 0.000025 6 C -0.002939 -0.045870 -0.002250 -0.002255 0.004184 -0.000043 7 H 0.002965 0.003615 -0.000017 -0.000017 -0.000216 0.000000 8 H -0.000405 -0.003091 0.003453 -0.000470 0.000125 0.000001 9 H 0.000032 -0.003087 -0.000471 0.003455 0.000126 0.000001 10 C 0.389954 -0.042339 -0.002929 0.003580 -0.005724 -0.001581 11 H -0.020523 -0.006120 -0.000256 0.000102 0.009679 0.002224 12 H -0.022776 -0.001290 0.003118 0.000015 -0.001207 -0.000019 13 H 0.490754 0.003874 -0.000046 -0.000144 0.000177 0.000025 14 C 0.003874 5.056356 0.386251 0.386245 0.258796 -0.080171 15 H -0.000046 0.386251 0.471732 -0.020981 -0.029259 -0.000375 16 H -0.000144 0.386245 -0.020981 0.471733 -0.029254 -0.000375 17 C 0.000177 0.258796 -0.029259 -0.029254 4.680723 0.792420 18 N 0.000025 -0.080171 -0.000375 -0.000375 0.792420 6.682840 Mulliken charges: 1 1 N -0.411278 2 C -0.208187 3 H 0.183686 4 H 0.204482 5 H 0.187526 6 C -0.194293 7 H 0.189805 8 H 0.185373 9 H 0.185366 10 C -0.208182 11 H 0.204483 12 H 0.183689 13 H 0.187523 14 C -0.088576 15 H 0.219503 16 H 0.219502 17 C 0.354079 18 N -0.394501 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411278 2 C 0.367507 6 C 0.366251 10 C 0.367513 14 C 0.350430 17 C 0.354079 18 N -0.394501 Electronic spatial extent (au): = 802.2507 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6772 Y= 1.0098 Z= -0.0001 Tot= 5.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9044 YY= -33.6665 ZZ= -34.6154 XY= -1.8520 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5089 YY= 2.7289 ZZ= 1.7800 XY= -1.8520 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0646 YYY= 1.2408 ZZZ= 0.0002 XYY= 5.5372 XXY= 5.1552 XXZ= -0.0004 XZZ= 5.7483 YZZ= -1.0042 YYZ= -0.0003 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2659 YYYY= -189.5965 ZZZZ= -178.0897 XXXY= -9.8045 XXXZ= -0.0017 YYYX= -3.0957 YYYZ= 0.0056 ZZZX= 0.0010 ZZZY= -0.0036 XXYY= -126.8835 XXZZ= -134.7357 YYZZ= -55.9491 XXYZ= -0.0031 YYXZ= 0.0012 ZZXY= -0.0615 N-N= 3.158942431845D+02 E-N=-1.330047882427D+03 KE= 3.033939197314D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|DGP1 2|21-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[N(CH3)3(CH2CN)]+ optimisation||1,1|N,-0.5718816326,0.848 3449735,-0.0076951909|C,-2.085974098,0.8508853112,0.0159586215|H,-2.43 65916458,1.8833750548,0.0095355195|H,-2.4557734996,0.3209514439,-0.861 3818822|H,-2.4145488763,0.3494034056,0.9258574739|C,-0.0472108405,1.59 03076319,1.2007973997|H,-0.4051084971,1.0851249786,2.0974439547|H,1.04 28614087,1.5813042062,1.1785603499|H,-0.4181476205,2.615354657,1.17800 7221|C,-0.0651039473,-0.5784181825,0.0161405613|H,-0.4418777373,-1.103 849614,-0.8609385519|H,1.0252094832,-0.5650725967,0.0093390498|H,-0.42 8177018,-1.0550437682,0.9262883296|C,-0.0654804418,1.5642116563,-1.256 1897548|H,1.0274228525,1.5709752498,-1.2176570137|H,-0.4235321792,2.59 68313858,-1.2179645043|C,-0.5265988026,0.9116900318,-2.478064477|N,-0. 9040254777,0.377575815,-3.4356392363||Version=EM64W-G09RevD.01|State=1 -A|HF=-306.3937633|RMSD=7.646e-009|RMSF=8.931e-005|Dipole=0.3815434,0. 5402616,2.1700797|Quadrupole=1.4243254,1.5242833,-2.9486087,0.1423682, -1.1402533,-1.6140336|PG=C01 [X(C5H11N2)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:20:57 2014.