Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3888. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )3(CH2OH)\acc_N_cation_OH_OPT_2.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; ------------- Opt_OH_func_2 ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.73796 0.48449 -0.04658 C -0.54547 1.42553 -0.09967 H -0.54222 2.04666 0.77159 H -0.6133 2.03823 -0.97425 C -3.04752 1.3122 0.00274 H -3.04427 1.93334 0.874 H -3.11534 1.92491 -0.87184 H -3.88697 0.64976 0.04012 C -1.74231 -0.34562 -1.21096 H -0.83829 -0.91702 -1.24501 H -1.81013 0.26708 -2.08554 H -2.58175 -1.00807 -1.17359 C -1.64351 -0.36872 1.1713 H -0.73949 -0.94011 1.13725 H -1.64026 0.25241 2.04255 H -2.48296 -1.03116 1.20867 O 0.84858 0.54441 -0.15217 H 1.6488 1.17589 -0.18779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.55 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(1,13) 1.49 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.65 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,8) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 1.02 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,13) 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(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,17) -60.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 60.0 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 180.0 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 180.0 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.0 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 60.0 estimate D2E/DX2 ! ! D16 D(13,1,5,6) 60.0 estimate D2E/DX2 ! ! D17 D(13,1,5,7) -180.0 estimate D2E/DX2 ! ! D18 D(13,1,5,8) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 180.0 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(5,1,9,11) 60.0 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -60.0 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 180.0 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 60.0 estimate D2E/DX2 ! ! D28 D(2,1,13,14) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 60.0 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 180.0 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 180.0 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -60.0 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 60.0 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 60.0 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 180.0 estimate D2E/DX2 ! ! D36 D(9,1,13,16) -60.0 estimate D2E/DX2 ! ! D37 D(1,2,17,18) 180.0 estimate D2E/DX2 ! ! D38 D(3,2,17,18) -60.0 estimate D2E/DX2 ! ! D39 D(4,2,17,18) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.737959 0.484485 -0.046576 2 6 0 -0.545473 1.425527 -0.099666 3 1 0 -0.542221 2.046658 0.771589 4 1 0 -0.613297 2.038232 -0.974247 5 6 0 -3.047520 1.312204 0.002744 6 1 0 -3.044267 1.933335 0.873999 7 1 0 -3.115344 1.924910 -0.871837 8 1 0 -3.886967 0.649761 0.040117 9 6 0 -1.742306 -0.345624 -1.210964 10 1 0 -0.838287 -0.917017 -1.245011 11 1 0 -1.810130 0.267081 -2.085545 12 1 0 -2.581753 -1.008068 -1.173591 13 6 0 -1.643513 -0.368721 1.171298 14 1 0 -0.739493 -0.940114 1.137251 15 1 0 -1.640260 0.252410 2.042553 16 1 0 -2.482960 -1.031165 1.208671 17 8 0 0.848575 0.544406 -0.152168 18 1 0 1.648796 1.175895 -0.187794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 H 2.130626 1.070000 0.000000 4 H 2.130626 1.070000 1.747303 0.000000 5 C 1.550000 2.506704 2.721593 2.721593 0.000000 6 H 2.157097 2.729444 2.506704 3.055591 1.070000 7 H 2.157097 2.729444 3.055590 2.506704 1.070000 8 H 2.157097 3.433210 3.697797 3.697797 1.070000 9 C 1.430000 2.409225 3.330726 2.648295 2.434146 10 H 2.051796 2.623941 3.596901 2.976144 3.377430 11 H 2.051796 2.623941 3.596901 2.409225 2.642795 12 H 2.051796 3.349945 4.156292 3.632423 2.642795 13 C 1.490000 2.457716 2.684524 3.384986 2.482391 14 H 2.104250 2.676540 3.015532 3.653067 3.418630 15 H 2.104250 2.676540 2.457716 3.653067 2.695249 16 H 2.104250 3.391303 3.664765 4.204993 2.695249 17 O 2.589382 1.650000 2.245974 2.245974 3.974049 18 H 3.459494 2.210181 2.545427 2.545427 4.702156 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.351989 2.674989 2.674989 0.000000 10 H 4.181037 3.660710 3.660710 1.070000 0.000000 11 H 3.613641 2.434146 2.996353 1.070000 1.747303 12 H 3.613641 2.996353 2.434146 1.070000 1.747303 13 C 2.711082 3.406088 2.711082 2.384422 2.605296 14 H 3.692966 4.229594 3.692966 2.621672 2.384422 15 H 2.482391 3.669714 3.035677 3.309597 3.580335 16 H 3.035677 3.669714 2.482391 2.621672 2.956101 17 O 4.258681 4.258681 4.740615 2.936983 2.485069 18 H 4.870931 4.870931 5.565378 3.855057 3.418123 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 3.322504 2.605296 0.000000 14 H 3.604164 2.956101 1.070000 0.000000 15 H 4.131618 3.580335 1.070000 1.747303 0.000000 16 H 3.604164 2.384422 1.070000 1.747303 1.747303 17 O 3.299025 3.901363 2.965783 2.527522 3.331121 18 H 4.048650 4.861999 3.882302 3.455021 4.079849 16 17 18 16 H 0.000000 17 O 3.928541 0.000000 18 H 4.888009 1.020000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.427048 0.011241 0.015346 2 6 0 0.798031 -0.821358 -0.325770 3 1 0 0.784127 -1.066245 -1.367277 4 1 0 0.789707 -1.721634 0.252445 5 6 0 -1.708507 -0.798609 -0.307930 6 1 0 -1.722411 -1.043495 -1.349437 7 1 0 -1.716831 -1.698885 0.270285 8 1 0 -2.570898 -0.212503 -0.067802 9 6 0 -0.408466 0.338520 1.407267 10 1 0 0.476154 0.897578 1.630431 11 1 0 -0.416790 -0.561757 1.985482 12 1 0 -1.270857 0.924626 1.647394 13 6 0 -0.415456 1.264898 -0.789832 14 1 0 0.469163 1.823955 -0.566667 15 1 0 -0.429361 1.020011 -1.831339 16 1 0 -1.277848 1.851004 -0.549704 17 8 0 2.162164 0.040741 0.018363 18 1 0 2.984257 -0.517977 -0.210544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7851385 2.5041313 2.4593647 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 280.8338621095 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= 150 RedAO= T EigKep= 5.48D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.352526925 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33428 -14.65463 -10.47503 -10.41947 -10.40122 Alpha occ. eigenvalues -- -10.39544 -1.21388 -1.13131 -0.93573 -0.93169 Alpha occ. eigenvalues -- -0.91974 -0.80706 -0.71944 -0.70622 -0.69888 Alpha occ. eigenvalues -- -0.63880 -0.63621 -0.61070 -0.60038 -0.58847 Alpha occ. eigenvalues -- -0.58310 -0.57477 -0.57172 -0.51793 -0.45169 Alpha virt. eigenvalues -- -0.15182 -0.12336 -0.07456 -0.06901 -0.05893 Alpha virt. eigenvalues -- -0.04591 -0.04367 -0.01867 -0.01125 -0.00810 Alpha virt. eigenvalues -- -0.00526 -0.00095 0.01137 0.02538 0.03191 Alpha virt. eigenvalues -- 0.04695 0.05733 0.28768 0.29277 0.29784 Alpha virt. eigenvalues -- 0.29832 0.31278 0.38647 0.43233 0.44244 Alpha virt. eigenvalues -- 0.46888 0.53117 0.55111 0.55352 0.58985 Alpha virt. eigenvalues -- 0.62834 0.63343 0.64738 0.67557 0.68236 Alpha virt. eigenvalues -- 0.68541 0.70307 0.71452 0.72954 0.73715 Alpha virt. eigenvalues -- 0.74008 0.74643 0.76146 0.78875 0.79951 Alpha virt. eigenvalues -- 0.85459 0.88464 0.99713 1.05024 1.08957 Alpha virt. eigenvalues -- 1.10864 1.26716 1.29215 1.30095 1.31498 Alpha virt. eigenvalues -- 1.31601 1.36404 1.45945 1.48851 1.54920 Alpha virt. eigenvalues -- 1.60416 1.61688 1.63413 1.64504 1.66316 Alpha virt. eigenvalues -- 1.68127 1.70250 1.72048 1.76754 1.81945 Alpha virt. eigenvalues -- 1.83370 1.85053 1.85526 1.89598 1.90522 Alpha virt. eigenvalues -- 1.92483 1.94094 1.94722 1.95925 1.96475 Alpha virt. eigenvalues -- 1.96961 2.08010 2.12478 2.14068 2.17133 Alpha virt. eigenvalues -- 2.20278 2.23801 2.31496 2.33185 2.40066 Alpha virt. eigenvalues -- 2.42048 2.44118 2.45842 2.46235 2.50279 Alpha virt. eigenvalues -- 2.51320 2.51989 2.53958 2.58342 2.61005 Alpha virt. eigenvalues -- 2.70772 2.72041 2.74468 2.75219 2.78693 Alpha virt. eigenvalues -- 2.80364 2.81854 3.03852 3.08554 3.10047 Alpha virt. eigenvalues -- 3.14140 3.18430 3.24686 3.25276 3.26265 Alpha virt. eigenvalues -- 3.27236 3.28096 3.35852 3.37941 3.69145 Alpha virt. eigenvalues -- 3.98593 4.30320 4.32453 4.34925 4.35844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790625 0.234694 -0.031913 -0.032084 0.246914 -0.026062 2 C 0.234694 4.784081 0.381912 0.382307 -0.039627 -0.002081 3 H -0.031913 0.381912 0.529001 -0.040175 -0.001260 0.003137 4 H -0.032084 0.382307 -0.040175 0.528136 -0.001191 -0.000513 5 C 0.246914 -0.039627 -0.001260 -0.001191 4.927279 0.389179 6 H -0.026062 -0.002081 0.003137 -0.000513 0.389179 0.493440 7 H -0.026318 -0.002239 -0.000510 0.003203 0.389912 -0.024522 8 H -0.024146 0.003160 -0.000069 -0.000072 0.392677 -0.022913 9 C 0.238140 -0.044541 0.004928 -0.006461 -0.047592 0.004090 10 H -0.030009 -0.006589 0.000364 -0.000358 0.004094 -0.000196 11 H -0.032336 -0.004205 -0.000019 0.004010 -0.004160 0.000038 12 H -0.032855 0.005006 -0.000198 -0.000059 -0.004646 0.000091 13 C 0.237168 -0.040224 -0.005966 0.004496 -0.042610 -0.002679 14 H -0.027047 -0.005296 -0.000302 0.000293 0.003406 -0.000009 15 H -0.028667 -0.003198 0.003391 -0.000036 -0.003110 0.002805 16 H -0.029519 0.004166 -0.000044 -0.000163 -0.003569 -0.000380 17 O -0.026819 0.216944 -0.022038 -0.022114 0.000970 -0.000007 18 H 0.002083 -0.008540 -0.000989 -0.000985 -0.000046 -0.000001 7 8 9 10 11 12 1 N -0.026318 -0.024146 0.238140 -0.030009 -0.032336 -0.032855 2 C -0.002239 0.003160 -0.044541 -0.006589 -0.004205 0.005006 3 H -0.000510 -0.000069 0.004928 0.000364 -0.000019 -0.000198 4 H 0.003203 -0.000072 -0.006461 -0.000358 0.004010 -0.000059 5 C 0.389912 0.392677 -0.047592 0.004094 -0.004160 -0.004646 6 H -0.024522 -0.022913 0.004090 -0.000196 0.000038 0.000091 7 H 0.492332 -0.023104 -0.002808 -0.000021 0.003340 -0.000469 8 H -0.023104 0.477817 -0.002471 0.000034 -0.000451 0.003230 9 C -0.002808 -0.002471 4.933278 0.395274 0.393516 0.395199 10 H -0.000021 0.000034 0.395274 0.464226 -0.021383 -0.022578 11 H 0.003340 -0.000451 0.393516 -0.021383 0.513026 -0.025215 12 H -0.000469 0.003230 0.395199 -0.022578 -0.025215 0.510594 13 C 0.003716 -0.002445 -0.053722 -0.003705 0.005035 -0.004566 14 H -0.000166 0.000038 -0.002966 0.003252 0.000060 -0.000615 15 H 0.000013 -0.000355 0.004582 0.000097 -0.000273 0.000082 16 H 0.000055 0.002831 -0.003728 -0.000609 0.000042 0.003545 17 O -0.000008 -0.000027 -0.003364 0.010774 -0.000554 0.000132 18 H -0.000001 0.000001 0.000240 -0.000328 -0.000008 -0.000003 13 14 15 16 17 18 1 N 0.237168 -0.027047 -0.028667 -0.029519 -0.026819 0.002083 2 C -0.040224 -0.005296 -0.003198 0.004166 0.216944 -0.008540 3 H -0.005966 -0.000302 0.003391 -0.000044 -0.022038 -0.000989 4 H 0.004496 0.000293 -0.000036 -0.000163 -0.022114 -0.000985 5 C -0.042610 0.003406 -0.003110 -0.003569 0.000970 -0.000046 6 H -0.002679 -0.000009 0.002805 -0.000380 -0.000007 -0.000001 7 H 0.003716 -0.000166 0.000013 0.000055 -0.000008 -0.000001 8 H -0.002445 0.000038 -0.000355 0.002831 -0.000027 0.000001 9 C -0.053722 -0.002966 0.004582 -0.003728 -0.003364 0.000240 10 H -0.003705 0.003252 0.000097 -0.000609 0.010774 -0.000328 11 H 0.005035 0.000060 -0.000273 0.000042 -0.000554 -0.000008 12 H -0.004566 -0.000615 0.000082 0.003545 0.000132 -0.000003 13 C 4.934728 0.393360 0.390868 0.392765 -0.002663 0.000198 14 H 0.393360 0.459812 -0.021519 -0.022742 0.009746 -0.000288 15 H 0.390868 -0.021519 0.507189 -0.025151 -0.000475 -0.000006 16 H 0.392765 -0.022742 -0.025151 0.504310 0.000136 -0.000003 17 O -0.002663 0.009746 -0.000475 0.000136 8.118222 0.261530 18 H 0.000198 -0.000288 -0.000006 -0.000003 0.261530 0.383492 Mulliken charges: 1 1 N -0.401852 2 C 0.144271 3 H 0.180748 4 H 0.181766 5 C -0.206620 6 H 0.186584 7 H 0.187594 8 H 0.196265 9 C -0.201593 10 H 0.207663 11 H 0.169536 12 H 0.173326 13 C -0.203756 14 H 0.210984 15 H 0.173762 16 H 0.178058 17 O -0.540386 18 H 0.363654 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.401852 2 C 0.506784 5 C 0.363822 9 C 0.348931 13 C 0.359047 17 O -0.176733 Electronic spatial extent (au): = 631.7975 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8515 Y= -1.6406 Z= -0.7624 Tot= 2.5886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4867 YY= -29.5743 ZZ= -31.5053 XY= -3.3997 XZ= -1.3594 YZ= 0.5538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0354 YY= -1.0522 ZZ= -2.9832 XY= -3.3997 XZ= -1.3594 YZ= 0.5538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2025 YYY= -0.6088 ZZZ= 0.1100 XYY= 1.0018 XXY= -12.2505 XXZ= -4.9614 XZZ= -0.6862 YZZ= 0.2343 YYZ= -1.2244 XYZ= 0.9841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.2830 YYYY= -174.3278 ZZZZ= -164.1135 XXXY= -26.5546 XXXZ= -11.0418 YYYX= -2.1417 YYYZ= -4.5369 ZZZX= -0.3446 ZZZY= 2.5570 XXYY= -83.5134 XXZZ= -95.2400 YYZZ= -56.2235 XXYZ= 6.1461 YYXZ= -0.3378 ZZXY= -0.5926 N-N= 2.808338621095D+02 E-N=-1.223878622104D+03 KE= 2.866254226471D+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 0.004050583 0.031014908 0.026097743 2 6 0.062536033 -0.034650926 -0.000138408 3 1 0.000931364 0.003054616 0.014803903 4 1 -0.000644506 0.002720606 -0.015093592 5 6 0.022288955 -0.004127324 0.001223660 6 1 0.002518808 0.007097209 0.012803365 7 1 0.001886553 0.006793182 -0.013242010 8 1 -0.007514623 -0.013087247 0.000360079 9 6 0.000386800 -0.018964036 -0.027445597 10 1 0.012520977 -0.006726147 -0.001394708 11 1 -0.001034656 0.007204792 -0.013499469 12 1 -0.011899680 -0.009213821 -0.000316362 13 6 0.000882603 0.000428387 0.004549785 14 1 0.012904583 -0.005198375 -0.002299561 15 1 -0.000076457 0.009130572 0.011448736 16 1 -0.012550860 -0.007701273 -0.001326225 17 8 -0.048361624 0.048770644 0.001826948 18 1 -0.038824854 -0.016545767 0.001641713 ------------------------------------------------------------------- Cartesian Forces: Max 0.062536033 RMS 0.017930794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090979792 RMS 0.014115106 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00501 0.01295 Eigenvalues --- 0.04805 0.04983 0.05067 0.05141 0.05715 Eigenvalues --- 0.05715 0.05763 0.05892 0.05892 0.06410 Eigenvalues --- 0.06410 0.10912 0.13572 0.14530 0.14532 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20635 0.22064 0.27651 0.30367 0.33450 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.44338 RFO step: Lambda=-5.60414014D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.05788225 RMS(Int)= 0.00520968 Iteration 2 RMS(Cart)= 0.00623361 RMS(Int)= 0.00012419 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.00012406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.01715 0.00000 -0.03314 -0.03314 2.83924 R2 2.92908 -0.01794 0.00000 -0.03751 -0.03751 2.89157 R3 2.70231 0.05081 0.00000 0.07582 0.07582 2.77812 R4 2.81569 0.01210 0.00000 0.02154 0.02154 2.83723 R5 2.02201 0.01383 0.00000 0.02245 0.02245 2.04445 R6 2.02201 0.01394 0.00000 0.02262 0.02262 2.04463 R7 3.11805 -0.09098 0.00000 -0.24105 -0.24105 2.87700 R8 2.02201 0.01455 0.00000 0.02362 0.02362 2.04563 R9 2.02201 0.01459 0.00000 0.02369 0.02369 2.04569 R10 2.02201 0.01401 0.00000 0.02274 0.02274 2.04475 R11 2.02201 0.01422 0.00000 0.02307 0.02307 2.04508 R12 2.02201 0.01522 0.00000 0.02471 0.02471 2.04672 R13 2.02201 0.01503 0.00000 0.02439 0.02439 2.04640 R14 2.02201 0.01375 0.00000 0.02232 0.02232 2.04433 R15 2.02201 0.01462 0.00000 0.02373 0.02373 2.04574 R16 2.02201 0.01457 0.00000 0.02364 0.02364 2.04565 R17 1.92752 -0.04076 0.00000 -0.05674 -0.05674 1.87078 A1 1.91063 -0.00320 0.00000 -0.01672 -0.01673 1.89390 A2 1.91063 0.00098 0.00000 0.00424 0.00428 1.91491 A3 1.91063 -0.00020 0.00000 -0.00326 -0.00333 1.90730 A4 1.91063 0.00134 0.00000 0.00711 0.00710 1.91774 A5 1.91063 0.00049 0.00000 0.00067 0.00055 1.91119 A6 1.91063 0.00057 0.00000 0.00796 0.00794 1.91858 A7 1.91063 0.00505 0.00000 0.01046 0.01013 1.92076 A8 1.91063 0.00443 0.00000 0.00797 0.00762 1.91825 A9 1.91063 -0.02736 0.00000 -0.07556 -0.07598 1.83465 A10 1.91063 0.00203 0.00000 0.02879 0.02835 1.93898 A11 1.91063 0.00778 0.00000 0.01380 0.01332 1.92395 A12 1.91063 0.00807 0.00000 0.01453 0.01395 1.92458 A13 1.91063 -0.00213 0.00000 -0.00626 -0.00633 1.90431 A14 1.91063 -0.00302 0.00000 -0.00934 -0.00943 1.90120 A15 1.91063 -0.00700 0.00000 -0.02350 -0.02363 1.88700 A16 1.91063 0.00342 0.00000 0.01297 0.01296 1.92359 A17 1.91063 0.00424 0.00000 0.01289 0.01277 1.92340 A18 1.91063 0.00449 0.00000 0.01325 0.01308 1.92371 A19 1.91063 -0.00012 0.00000 -0.00040 -0.00040 1.91023 A20 1.91063 0.00229 0.00000 0.00706 0.00705 1.91769 A21 1.91063 0.00065 0.00000 0.00243 0.00243 1.91306 A22 1.91063 -0.00142 0.00000 -0.00523 -0.00523 1.90540 A23 1.91063 0.00005 0.00000 0.00079 0.00079 1.91143 A24 1.91063 -0.00146 0.00000 -0.00465 -0.00467 1.90597 A25 1.91063 -0.00338 0.00000 -0.01096 -0.01099 1.89965 A26 1.91063 -0.00013 0.00000 -0.00063 -0.00064 1.90999 A27 1.91063 -0.00265 0.00000 -0.00823 -0.00826 1.90238 A28 1.91063 0.00149 0.00000 0.00419 0.00417 1.91480 A29 1.91063 0.00320 0.00000 0.01073 0.01068 1.92132 A30 1.91063 0.00147 0.00000 0.00491 0.00490 1.91554 A31 1.91063 -0.02133 0.00000 -0.06863 -0.06863 1.84201 D1 1.04720 0.00351 0.00000 0.01856 0.01855 1.06575 D2 -1.04720 -0.00478 0.00000 -0.02800 -0.02791 -1.07511 D3 3.14159 -0.00061 0.00000 -0.00441 -0.00441 3.13718 D4 3.14159 0.00381 0.00000 0.01963 0.01960 -3.12200 D5 1.04720 -0.00449 0.00000 -0.02693 -0.02686 1.02033 D6 -1.04720 -0.00032 0.00000 -0.00334 -0.00337 -1.05056 D7 -1.04720 0.00499 0.00000 0.02998 0.02992 -1.01728 D8 3.14159 -0.00331 0.00000 -0.01658 -0.01654 3.12505 D9 1.04720 0.00086 0.00000 0.00701 0.00695 1.05415 D10 -1.04720 0.00019 0.00000 0.00151 0.00152 -1.04567 D11 1.04720 0.00122 0.00000 0.00784 0.00778 1.05497 D12 3.14159 0.00058 0.00000 0.00395 0.00394 -3.13765 D13 3.14159 0.00011 0.00000 0.00220 0.00224 -3.13935 D14 -1.04720 0.00114 0.00000 0.00853 0.00849 -1.03870 D15 1.04720 0.00051 0.00000 0.00464 0.00466 1.05186 D16 1.04720 -0.00171 0.00000 -0.01232 -0.01228 1.03492 D17 -3.14159 -0.00068 0.00000 -0.00599 -0.00603 3.13557 D18 -1.04720 -0.00132 0.00000 -0.00988 -0.00986 -1.05706 D19 1.04720 0.00061 0.00000 0.00218 0.00218 1.04938 D20 -1.04720 0.00101 0.00000 0.00451 0.00451 -1.04269 D21 -3.14159 0.00099 0.00000 0.00439 0.00439 -3.13720 D22 3.14159 -0.00188 0.00000 -0.01135 -0.01136 3.13023 D23 1.04720 -0.00148 0.00000 -0.00902 -0.00903 1.03817 D24 -1.04720 -0.00150 0.00000 -0.00914 -0.00914 -1.05634 D25 -1.04720 -0.00010 0.00000 -0.00130 -0.00130 -1.04850 D26 3.14159 0.00030 0.00000 0.00103 0.00104 -3.14056 D27 1.04720 0.00028 0.00000 0.00092 0.00092 1.04812 D28 -1.04720 -0.00136 0.00000 -0.00688 -0.00688 -1.05408 D29 1.04720 -0.00168 0.00000 -0.00885 -0.00886 1.03834 D30 3.14159 -0.00159 0.00000 -0.00827 -0.00829 3.13330 D31 3.14159 0.00238 0.00000 0.01519 0.01521 -3.12638 D32 -1.04720 0.00205 0.00000 0.01322 0.01323 -1.03397 D33 1.04720 0.00215 0.00000 0.01380 0.01380 1.06100 D34 1.04720 0.00008 0.00000 0.00119 0.00120 1.04839 D35 3.14159 -0.00025 0.00000 -0.00078 -0.00078 3.14081 D36 -1.04720 -0.00015 0.00000 -0.00020 -0.00021 -1.04741 D37 3.14159 -0.00021 0.00000 -0.00100 -0.00102 3.14058 D38 -1.04720 -0.00601 0.00000 -0.02601 -0.02612 -1.07332 D39 1.04720 0.00618 0.00000 0.02661 0.02674 1.07394 Item Value Threshold Converged? Maximum Force 0.090980 0.000450 NO RMS Force 0.014115 0.000300 NO Maximum Displacement 0.369268 0.001800 NO RMS Displacement 0.061338 0.001200 NO Predicted change in Energy=-2.811559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.722243 0.493569 -0.044024 2 6 0 -0.551239 1.433676 -0.092411 3 1 0 -0.532589 2.049065 0.797200 4 1 0 -0.603780 2.041942 -0.985668 5 6 0 -3.007992 1.321411 0.009721 6 1 0 -2.991797 1.944087 0.895054 7 1 0 -3.067086 1.936490 -0.879137 8 1 0 -3.846455 0.638567 0.048424 9 6 0 -1.725187 -0.357114 -1.243016 10 1 0 -0.808244 -0.930712 -1.280109 11 1 0 -1.795702 0.258662 -2.131217 12 1 0 -2.572259 -1.030887 -1.208528 13 6 0 -1.623063 -0.358863 1.187933 14 1 0 -0.703704 -0.927506 1.146244 15 1 0 -1.620747 0.275142 2.065411 16 1 0 -2.472999 -1.028370 1.222576 17 8 0 0.677319 0.535646 -0.137310 18 1 0 1.453388 1.149386 -0.170319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.502463 0.000000 3 H 2.131315 1.081878 0.000000 4 H 2.129581 1.081969 1.784304 0.000000 5 C 1.530150 2.461436 2.697633 2.700037 0.000000 6 H 2.144210 2.681777 2.463392 3.041269 1.082498 7 H 2.141970 2.683514 3.040798 2.467862 1.082535 8 H 2.131162 3.392711 3.678571 3.681542 1.082033 9 C 1.470120 2.430839 3.372606 2.660686 2.456091 10 H 2.095681 2.658385 3.642839 2.994191 3.402148 11 H 2.101655 2.661969 3.657407 2.431676 2.680055 12 H 2.098228 3.377027 4.203487 3.656071 2.684641 13 C 1.501398 2.449752 2.672064 3.395195 2.475789 14 H 2.115092 2.670711 3.001848 3.656865 3.414536 15 H 2.123141 2.672498 2.437058 3.669454 2.691652 16 H 2.117595 3.388809 3.662888 4.218666 2.697908 17 O 2.401743 1.522441 2.151191 2.151710 3.771015 18 H 3.245100 2.026183 2.385292 2.386082 4.468323 6 7 8 9 10 6 H 0.000000 7 H 1.775803 0.000000 8 H 1.775276 1.775497 0.000000 9 C 3.386912 2.682111 2.675627 0.000000 10 H 4.214702 3.672056 3.668565 1.082209 0.000000 11 H 3.664644 2.449332 3.016745 1.083076 1.764673 12 H 3.667634 3.026331 2.447567 1.082908 1.768307 13 C 2.694956 3.409784 2.690134 2.433095 2.661236 14 H 3.680287 4.229683 3.678951 2.660327 2.428607 15 H 2.456602 3.677273 3.025573 3.369918 3.647842 16 H 3.035115 3.682463 2.458393 2.662509 3.007388 17 O 4.063482 4.066108 4.528755 2.791351 2.379726 18 H 4.639637 4.642912 5.328895 3.677439 3.267020 11 12 13 14 15 11 H 0.000000 12 H 1.765597 0.000000 13 C 3.380518 2.663760 0.000000 14 H 3.652562 3.007846 1.081810 0.000000 15 H 4.200306 3.650995 1.082559 1.769802 0.000000 16 H 3.655559 2.433131 1.082512 1.773811 1.770833 17 O 3.188764 3.763149 2.801459 2.386535 3.193892 18 H 3.898088 4.694390 3.685677 3.271065 3.900397 16 17 18 16 H 0.000000 17 O 3.770933 0.000000 18 H 4.700988 0.989975 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.396451 0.007918 0.010545 2 6 0 0.803672 -0.842238 -0.296596 3 1 0 0.804222 -1.119184 -1.342426 4 1 0 0.806734 -1.718368 0.338262 5 6 0 -1.657483 -0.807119 -0.284197 6 1 0 -1.658985 -1.092467 -1.328408 7 1 0 -1.660939 -1.688446 0.344398 8 1 0 -2.517260 -0.187892 -0.064797 9 6 0 -0.375679 0.402130 1.426673 10 1 0 0.524098 0.968019 1.630013 11 1 0 -0.390547 -0.480118 2.054742 12 1 0 -1.243602 1.011037 1.647204 13 6 0 -0.374407 1.230111 -0.861207 14 1 0 0.528124 1.789891 -0.655297 15 1 0 -0.389099 0.930864 -1.901481 16 1 0 -1.245066 1.834937 -0.642187 17 8 0 2.005082 0.039333 0.015292 18 1 0 2.800204 -0.515669 -0.184218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6731742 2.6742119 2.6547653 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5052252973 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= 150 RedAO= T EigKep= 5.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.021440 0.000469 0.001593 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.382148125 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0097 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 -0.005119996 0.018131501 0.012423022 2 6 0.052320445 -0.036408352 -0.001797283 3 1 -0.003134915 0.002172037 0.006711755 4 1 -0.003506622 0.002173838 -0.006530776 5 6 0.010411877 -0.004626711 -0.000293183 6 1 0.000688989 0.002402367 0.004684267 7 1 0.000122439 0.002423028 -0.004791478 8 1 -0.003631652 -0.003631721 0.000122670 9 6 0.000539723 -0.012511711 -0.015499190 10 1 0.004262933 -0.001284611 0.000537715 11 1 -0.000636447 0.004115087 -0.003851886 12 1 -0.004894421 -0.002379878 0.001453516 13 6 0.000846765 -0.003670856 0.003259822 14 1 0.004140709 -0.001299522 -0.000848942 15 1 -0.000327180 0.004117110 0.003672963 16 1 -0.004889697 -0.002374308 -0.000982978 17 8 -0.033297979 0.044954314 0.001153988 18 1 -0.013894971 -0.012301614 0.000575997 ------------------------------------------------------------------- Cartesian Forces: Max 0.052320445 RMS 0.012888653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057393702 RMS 0.007275545 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-02 DEPred=-2.81D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3148D-01 Trust test= 1.05D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00501 0.01295 Eigenvalues --- 0.04973 0.05021 0.05071 0.05523 0.05803 Eigenvalues --- 0.05904 0.05938 0.05980 0.05993 0.06366 Eigenvalues --- 0.06393 0.10190 0.13189 0.13590 0.14474 Eigenvalues --- 0.14590 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.17938 0.24802 0.27729 0.31306 0.33452 Eigenvalues --- 0.37140 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38500 0.42024 0.44322 RFO step: Lambda=-1.07637533D-02 EMin= 2.29999981D-03 Quartic linear search produced a step of 0.64990. Iteration 1 RMS(Cart)= 0.03303460 RMS(Int)= 0.01415671 Iteration 2 RMS(Cart)= 0.01776453 RMS(Int)= 0.00048902 Iteration 3 RMS(Cart)= 0.00008886 RMS(Int)= 0.00048644 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83924 -0.00081 -0.02154 0.02648 0.00494 2.84418 R2 2.89157 -0.00825 -0.02438 -0.01114 -0.03551 2.85605 R3 2.77812 0.02114 0.04927 0.01836 0.06763 2.84575 R4 2.83723 0.00600 0.01400 0.00917 0.02316 2.86039 R5 2.04445 0.00670 0.01459 0.00918 0.02377 2.06822 R6 2.04463 0.00678 0.01470 0.00939 0.02409 2.06872 R7 2.87700 -0.05739 -0.15666 -0.17475 -0.33141 2.54559 R8 2.04563 0.00522 0.01535 0.00184 0.01719 2.06281 R9 2.04569 0.00531 0.01539 0.00213 0.01753 2.06322 R10 2.04475 0.00511 0.01478 0.00212 0.01690 2.06164 R11 2.04508 0.00427 0.01499 -0.00174 0.01325 2.05833 R12 2.04672 0.00554 0.01606 0.00225 0.01831 2.06502 R13 2.04640 0.00536 0.01585 0.00174 0.01759 2.06399 R14 2.04433 0.00423 0.01450 -0.00126 0.01324 2.05757 R15 2.04574 0.00539 0.01542 0.00245 0.01787 2.06361 R16 2.04565 0.00528 0.01537 0.00205 0.01741 2.06306 R17 1.87078 -0.01854 -0.03688 -0.02003 -0.05690 1.81388 A1 1.89390 -0.00116 -0.01087 0.01371 0.00284 1.89674 A2 1.91491 0.00064 0.00278 0.00436 0.00722 1.92213 A3 1.90730 0.00054 -0.00216 0.01878 0.01660 1.92390 A4 1.91774 0.00010 0.00462 -0.01686 -0.01232 1.90542 A5 1.91119 0.00006 0.00036 -0.00271 -0.00261 1.90857 A6 1.91858 -0.00018 0.00516 -0.01669 -0.01167 1.90690 A7 1.92076 -0.00272 0.00658 -0.05154 -0.04627 1.87450 A8 1.91825 -0.00255 0.00495 -0.04586 -0.04228 1.87598 A9 1.83465 -0.00197 -0.04938 0.07365 0.02437 1.85902 A10 1.93898 0.00215 0.01842 -0.03475 -0.01972 1.91926 A11 1.92395 0.00246 0.00866 0.03235 0.04097 1.96493 A12 1.92458 0.00237 0.00906 0.03123 0.04015 1.96473 A13 1.90431 -0.00097 -0.00411 -0.00209 -0.00625 1.89806 A14 1.90120 -0.00072 -0.00613 0.00441 -0.00178 1.89942 A15 1.88700 -0.00053 -0.01536 0.02397 0.00853 1.89553 A16 1.92359 0.00105 0.00842 -0.00655 0.00185 1.92544 A17 1.92340 0.00062 0.00830 -0.00910 -0.00086 1.92254 A18 1.92371 0.00049 0.00850 -0.00984 -0.00145 1.92226 A19 1.91023 -0.00100 -0.00026 -0.00761 -0.00794 1.90230 A20 1.91769 -0.00123 0.00458 -0.02125 -0.01682 1.90087 A21 1.91306 -0.00192 0.00158 -0.02188 -0.02047 1.89259 A22 1.90540 0.00110 -0.00340 0.01793 0.01447 1.91988 A23 1.91143 0.00177 0.00052 0.01796 0.01841 1.92983 A24 1.90597 0.00130 -0.00303 0.01519 0.01189 1.91786 A25 1.89965 -0.00092 -0.00714 0.00614 -0.00103 1.89862 A26 1.90999 -0.00132 -0.00042 -0.01322 -0.01373 1.89626 A27 1.90238 -0.00181 -0.00537 -0.00785 -0.01331 1.88907 A28 1.91480 0.00108 0.00271 0.00627 0.00895 1.92376 A29 1.92132 0.00166 0.00694 0.00583 0.01275 1.93406 A30 1.91554 0.00126 0.00319 0.00263 0.00565 1.92119 A31 1.84201 0.00193 -0.04460 0.10099 0.05639 1.89839 D1 1.06575 -0.00046 0.01206 -0.04381 -0.03080 1.03494 D2 -1.07511 0.00035 -0.01814 0.06455 0.04555 -1.02955 D3 3.13718 -0.00005 -0.00287 0.00971 0.00683 -3.13917 D4 -3.12200 -0.00066 0.01274 -0.05341 -0.03979 3.12140 D5 1.02033 0.00015 -0.01746 0.05495 0.03657 1.05691 D6 -1.05056 -0.00025 -0.00219 0.00011 -0.00215 -1.05271 D7 -1.01728 -0.00015 0.01944 -0.05952 -0.03915 -1.05643 D8 3.12505 0.00065 -0.01075 0.04884 0.03721 -3.12092 D9 1.05415 0.00026 0.00452 -0.00601 -0.00151 1.05264 D10 -1.04567 -0.00008 0.00099 -0.00588 -0.00488 -1.05055 D11 1.05497 0.00018 0.00505 -0.01245 -0.00742 1.04756 D12 -3.13765 0.00005 0.00256 -0.00779 -0.00522 3.14032 D13 -3.13935 -0.00021 0.00146 -0.00953 -0.00806 3.13577 D14 -1.03870 0.00005 0.00552 -0.01610 -0.01060 -1.04930 D15 1.05186 -0.00008 0.00303 -0.01144 -0.00840 1.04346 D16 1.03492 -0.00009 -0.00798 0.02339 0.01542 1.05034 D17 3.13557 0.00017 -0.00392 0.01682 0.01288 -3.13474 D18 -1.05706 0.00004 -0.00641 0.02148 0.01508 -1.04197 D19 1.04938 0.00041 0.00142 0.00502 0.00644 1.05581 D20 -1.04269 0.00043 0.00293 0.00078 0.00376 -1.03892 D21 -3.13720 0.00078 0.00286 0.00890 0.01170 -3.12550 D22 3.13023 -0.00056 -0.00738 0.01419 0.00675 3.13699 D23 1.03817 -0.00054 -0.00587 0.00995 0.00408 1.04225 D24 -1.05634 -0.00019 -0.00594 0.01807 0.01202 -1.04432 D25 -1.04850 -0.00054 -0.00084 -0.01045 -0.01123 -1.05973 D26 -3.14056 -0.00052 0.00067 -0.01469 -0.01391 3.12872 D27 1.04812 -0.00017 0.00060 -0.00657 -0.00597 1.04215 D28 -1.05408 -0.00045 -0.00447 0.00341 -0.00104 -1.05512 D29 1.03834 -0.00048 -0.00576 0.00685 0.00108 1.03941 D30 3.13330 -0.00084 -0.00539 -0.00266 -0.00799 3.12532 D31 -3.12638 0.00061 0.00988 -0.02283 -0.01294 -3.13932 D32 -1.03397 0.00058 0.00860 -0.01939 -0.01082 -1.04479 D33 1.06100 0.00022 0.00897 -0.02890 -0.01988 1.04112 D34 1.04839 0.00056 0.00078 0.01020 0.01095 1.05934 D35 3.14081 0.00053 -0.00051 0.01364 0.01307 -3.12931 D36 -1.04741 0.00017 -0.00014 0.00413 0.00400 -1.04340 D37 3.14058 0.00004 -0.00066 0.00170 0.00104 -3.14157 D38 -1.07332 -0.00304 -0.01698 -0.00098 -0.01819 -1.09151 D39 1.07394 0.00296 0.01738 -0.00168 0.01593 1.08987 Item Value Threshold Converged? Maximum Force 0.057394 0.000450 NO RMS Force 0.007276 0.000300 NO Maximum Displacement 0.192154 0.001800 NO RMS Displacement 0.046271 0.001200 NO Predicted change in Energy=-1.478445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.695736 0.492222 -0.036950 2 6 0 -0.511161 1.419073 -0.091574 3 1 0 -0.545142 2.046792 0.804333 4 1 0 -0.619912 2.039418 -0.986979 5 6 0 -2.957935 1.322249 0.008991 6 1 0 -2.932550 1.950391 0.901387 7 1 0 -3.005497 1.941251 -0.889132 8 1 0 -3.815829 0.649359 0.047245 9 6 0 -1.724656 -0.384534 -1.260968 10 1 0 -0.811805 -0.977859 -1.293681 11 1 0 -1.790699 0.248963 -2.148915 12 1 0 -2.601712 -1.032691 -1.200965 13 6 0 -1.622625 -0.378373 1.199122 14 1 0 -0.709575 -0.970102 1.157659 15 1 0 -1.614869 0.266439 2.080404 16 1 0 -2.502888 -1.023940 1.214852 17 8 0 0.585041 0.637329 -0.134189 18 1 0 1.363172 1.198204 -0.169818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505077 0.000000 3 H 2.109102 1.094457 0.000000 4 H 2.110396 1.094718 1.792887 0.000000 5 C 1.511358 2.450754 2.641799 2.640575 0.000000 6 H 2.129893 2.670468 2.391324 2.986997 1.091594 7 H 2.131049 2.670296 2.988697 2.389608 1.091810 8 H 2.127575 3.395963 3.636399 3.635350 1.090975 9 C 1.505907 2.468410 3.401186 2.677886 2.459040 10 H 2.126463 2.698283 3.690703 3.038890 3.404898 11 H 2.128049 2.690544 3.674952 2.434454 2.677861 12 H 2.121576 3.407682 4.211166 3.662127 2.671447 13 C 1.513656 2.476299 2.682956 3.410306 2.468113 14 H 2.130256 2.703350 3.041961 3.696582 3.410195 15 H 2.130893 2.695222 2.437690 3.679977 2.685017 16 H 2.125381 3.412042 3.664791 4.216375 2.676896 17 O 2.287456 1.347069 2.035859 2.035931 3.611411 18 H 3.142131 1.888923 2.304503 2.303913 4.326584 6 7 8 9 10 6 H 0.000000 7 H 1.792028 0.000000 8 H 1.789532 1.789532 0.000000 9 C 3.403918 2.681061 2.674576 0.000000 10 H 4.229721 3.673846 3.670161 1.089221 0.000000 11 H 3.674647 2.434466 3.014065 1.092762 1.787386 12 H 3.664439 3.017384 2.421033 1.092216 1.793146 13 C 2.688437 3.413765 2.682014 2.462212 2.689030 14 H 3.679208 4.235160 3.674845 2.687570 2.453483 15 H 2.441733 3.681981 3.020694 3.405963 3.684785 16 H 3.021508 3.670384 2.426324 2.672857 3.025660 17 O 3.894868 3.893855 4.404625 2.765598 2.429904 18 H 4.490712 4.489410 5.212524 3.637355 3.275492 11 12 13 14 15 11 H 0.000000 12 H 1.788571 0.000000 13 C 3.410447 2.673418 0.000000 14 H 3.686241 3.024435 1.088817 0.000000 15 H 4.233009 3.664558 1.092017 1.788868 0.000000 16 H 3.666391 2.417853 1.091727 1.795032 1.789647 17 O 3.139122 3.752649 2.771851 2.434900 3.143499 18 H 3.842497 4.664812 3.643430 3.280248 3.847131 16 17 18 16 H 0.000000 17 O 3.756997 0.000000 18 H 4.669224 0.959864 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.370507 -0.001639 -0.000274 2 6 0 0.895278 -0.797586 -0.172068 3 1 0 0.880979 -1.221458 -1.181010 4 1 0 0.881941 -1.601188 0.571202 5 6 0 -1.552126 -0.923416 -0.195986 6 1 0 -1.507175 -1.342588 -1.202889 7 1 0 -1.504594 -1.720253 0.548890 8 1 0 -2.468929 -0.345651 -0.069941 9 6 0 -0.427687 0.588654 1.383937 10 1 0 0.427504 1.248637 1.523483 11 1 0 -0.397644 -0.221944 2.116166 12 1 0 -1.362210 1.145088 1.483850 13 6 0 -0.430022 1.113946 -1.021588 14 1 0 0.425884 1.770542 -0.873846 15 1 0 -0.400610 0.674472 -2.020837 16 1 0 -1.365619 1.658166 -0.878935 17 8 0 1.916033 0.061580 0.013644 18 1 0 2.743103 -0.414581 -0.089141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924473 2.7719144 2.7582017 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.4844116972 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= 150 RedAO= T EigKep= 4.25D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997586 0.064428 0.006665 -0.025054 Ang= 7.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.391168487 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0092 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 -0.011384283 -0.001532056 0.001867537 2 6 -0.015280999 0.016368755 0.000919172 3 1 -0.004859525 0.002960852 0.002136004 4 1 -0.005168366 0.002741123 -0.001636134 5 6 0.001910977 0.000683233 0.000384511 6 1 -0.000705843 -0.000313323 -0.000748934 7 1 -0.000451510 -0.000485403 0.000901666 8 1 0.000771160 0.000836082 -0.000018044 9 6 0.000260469 -0.002658737 -0.004218855 10 1 -0.000552515 0.000769460 0.000206148 11 1 0.000036310 -0.000593107 0.001273665 12 1 0.001365390 0.000919096 0.000022580 13 6 0.000343115 0.000200771 0.001051114 14 1 -0.000465725 0.000609867 -0.000056044 15 1 -0.000038167 -0.000616933 -0.000782482 16 1 0.001260247 0.000709895 -0.000047247 17 8 0.023553481 -0.020862448 -0.000856400 18 1 0.009405784 0.000262874 -0.000398255 ------------------------------------------------------------------- Cartesian Forces: Max 0.023553481 RMS 0.005828547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038814608 RMS 0.004594515 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.02D-03 DEPred=-1.48D-02 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.4853D-01 1.1605D+00 Trust test= 6.10D-01 RLast= 3.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00501 0.01295 Eigenvalues --- 0.04830 0.05031 0.05239 0.05399 0.05839 Eigenvalues --- 0.05867 0.06029 0.06089 0.06135 0.06503 Eigenvalues --- 0.06556 0.09631 0.13270 0.14434 0.14623 Eigenvalues --- 0.15676 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16357 Eigenvalues --- 0.23311 0.27701 0.29007 0.33223 0.34030 Eigenvalues --- 0.37065 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37291 Eigenvalues --- 0.39130 0.42024 0.46473 RFO step: Lambda=-2.46122621D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.23546. Iteration 1 RMS(Cart)= 0.02281593 RMS(Int)= 0.00035125 Iteration 2 RMS(Cart)= 0.00030358 RMS(Int)= 0.00015526 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84418 0.00692 -0.00116 0.01424 0.01308 2.85726 R2 2.85605 -0.00086 0.00836 -0.01708 -0.00872 2.84733 R3 2.84575 0.00310 -0.01592 0.03121 0.01529 2.86104 R4 2.86039 -0.00033 -0.00545 0.00793 0.00248 2.86287 R5 2.06822 0.00360 -0.00560 0.01600 0.01041 2.07863 R6 2.06872 0.00341 -0.00567 0.01571 0.01004 2.07876 R7 2.54559 0.03881 0.07803 0.00560 0.08363 2.62922 R8 2.06281 -0.00081 -0.00405 0.00552 0.00147 2.06429 R9 2.06322 -0.00100 -0.00413 0.00523 0.00110 2.06433 R10 2.06164 -0.00112 -0.00398 0.00471 0.00073 2.06237 R11 2.05833 -0.00089 -0.00312 0.00430 0.00118 2.05951 R12 2.06502 -0.00138 -0.00431 0.00477 0.00046 2.06548 R13 2.06399 -0.00164 -0.00414 0.00402 -0.00012 2.06387 R14 2.05757 -0.00072 -0.00312 0.00455 0.00144 2.05900 R15 2.06361 -0.00100 -0.00421 0.00533 0.00112 2.06473 R16 2.06306 -0.00144 -0.00410 0.00430 0.00020 2.06327 R17 1.81388 0.00779 0.01340 -0.00690 0.00649 1.82037 A1 1.89674 0.00008 -0.00067 -0.00380 -0.00447 1.89227 A2 1.92213 -0.00046 -0.00170 -0.00021 -0.00191 1.92022 A3 1.92390 -0.00065 -0.00391 -0.00062 -0.00454 1.91937 A4 1.90542 0.00046 0.00290 0.00187 0.00477 1.91019 A5 1.90857 0.00015 0.00062 0.00098 0.00161 1.91018 A6 1.90690 0.00042 0.00275 0.00180 0.00456 1.91147 A7 1.87450 -0.00343 0.01089 -0.04246 -0.03156 1.84294 A8 1.87598 -0.00370 0.00995 -0.04312 -0.03315 1.84283 A9 1.85902 0.00077 -0.00574 0.00097 -0.00460 1.85442 A10 1.91926 -0.00004 0.00464 -0.01545 -0.01184 1.90742 A11 1.96493 0.00282 -0.00965 0.04558 0.03557 2.00050 A12 1.96473 0.00294 -0.00945 0.04600 0.03619 2.00092 A13 1.89806 0.00093 0.00147 0.00161 0.00308 1.90114 A14 1.89942 0.00056 0.00042 0.00071 0.00112 1.90054 A15 1.89553 -0.00005 -0.00201 -0.00240 -0.00441 1.89111 A16 1.92544 -0.00053 -0.00044 0.00200 0.00156 1.92700 A17 1.92254 -0.00050 0.00020 -0.00106 -0.00086 1.92168 A18 1.92226 -0.00038 0.00034 -0.00087 -0.00053 1.92173 A19 1.90230 -0.00045 0.00187 -0.00451 -0.00263 1.89967 A20 1.90087 -0.00031 0.00396 -0.00629 -0.00230 1.89857 A21 1.89259 0.00007 0.00482 -0.00577 -0.00091 1.89168 A22 1.91988 0.00027 -0.00341 0.00457 0.00117 1.92105 A23 1.92983 0.00023 -0.00433 0.00829 0.00397 1.93380 A24 1.91786 0.00018 -0.00280 0.00327 0.00053 1.91839 A25 1.89862 -0.00035 0.00024 -0.00368 -0.00344 1.89518 A26 1.89626 0.00008 0.00323 -0.00476 -0.00151 1.89475 A27 1.88907 0.00017 0.00313 -0.00485 -0.00170 1.88737 A28 1.92376 0.00004 -0.00211 0.00339 0.00128 1.92503 A29 1.93406 0.00007 -0.00300 0.00743 0.00442 1.93849 A30 1.92119 -0.00002 -0.00133 0.00201 0.00071 1.92190 A31 1.89839 0.00959 -0.01328 0.05136 0.03808 1.93647 D1 1.03494 -0.00208 0.00725 -0.02881 -0.02145 1.01349 D2 -1.02955 0.00172 -0.01073 0.03431 0.02348 -1.00607 D3 -3.13917 -0.00018 -0.00161 0.00269 0.00108 -3.13810 D4 3.12140 -0.00174 0.00937 -0.02898 -0.01950 3.10190 D5 1.05691 0.00206 -0.00861 0.03414 0.02543 1.08233 D6 -1.05271 0.00016 0.00051 0.00251 0.00303 -1.04969 D7 -1.05643 -0.00193 0.00922 -0.02728 -0.01797 -1.07439 D8 -3.12092 0.00188 -0.00876 0.03584 0.02696 -3.09396 D9 1.05264 -0.00002 0.00036 0.00421 0.00456 1.05720 D10 -1.05055 0.00003 0.00115 -0.00165 -0.00050 -1.05106 D11 1.04756 0.00028 0.00175 0.00214 0.00389 1.05145 D12 3.14032 0.00012 0.00123 0.00010 0.00132 -3.14154 D13 3.13577 0.00026 0.00190 -0.00022 0.00168 3.13745 D14 -1.04930 0.00051 0.00250 0.00357 0.00607 -1.04323 D15 1.04346 0.00035 0.00198 0.00152 0.00350 1.04697 D16 1.05034 -0.00062 -0.00363 -0.00412 -0.00775 1.04258 D17 -3.13474 -0.00037 -0.00303 -0.00033 -0.00336 -3.13810 D18 -1.04197 -0.00053 -0.00355 -0.00238 -0.00593 -1.04790 D19 1.05581 -0.00045 -0.00152 -0.00402 -0.00553 1.05028 D20 -1.03892 -0.00032 -0.00089 -0.00313 -0.00403 -1.04295 D21 -3.12550 -0.00040 -0.00275 -0.00007 -0.00282 -3.12831 D22 3.13699 -0.00034 -0.00159 -0.00765 -0.00923 3.12775 D23 1.04225 -0.00021 -0.00096 -0.00677 -0.00774 1.03452 D24 -1.04432 -0.00029 -0.00283 -0.00371 -0.00652 -1.05084 D25 -1.05973 0.00037 0.00265 -0.00426 -0.00162 -1.06135 D26 3.12872 0.00050 0.00327 -0.00338 -0.00012 3.12860 D27 1.04215 0.00042 0.00141 -0.00032 0.00109 1.04324 D28 -1.05512 0.00028 0.00025 0.00486 0.00510 -1.05002 D29 1.03941 0.00017 -0.00025 0.00400 0.00375 1.04317 D30 3.12532 0.00030 0.00188 0.00091 0.00277 3.12809 D31 -3.13932 0.00048 0.00305 0.00931 0.01236 -3.12696 D32 -1.04479 0.00038 0.00255 0.00845 0.01101 -1.03378 D33 1.04112 0.00050 0.00468 0.00535 0.01003 1.05114 D34 1.05934 -0.00043 -0.00258 0.00536 0.00279 1.06213 D35 -3.12931 -0.00053 -0.00308 0.00450 0.00144 -3.12787 D36 -1.04340 -0.00041 -0.00094 0.00141 0.00046 -1.04295 D37 -3.14157 -0.00009 -0.00024 -0.00252 -0.00278 3.13884 D38 -1.09151 -0.00223 0.00428 -0.02842 -0.02471 -1.11622 D39 1.08987 0.00231 -0.00375 0.02391 0.02074 1.11061 Item Value Threshold Converged? Maximum Force 0.038815 0.000450 NO RMS Force 0.004595 0.000300 NO Maximum Displacement 0.107284 0.001800 NO RMS Displacement 0.022802 0.001200 NO Predicted change in Energy=-2.521690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.701052 0.494024 -0.036527 2 6 0 -0.513258 1.428096 -0.089383 3 1 0 -0.590343 2.055647 0.810705 4 1 0 -0.667645 2.052352 -0.981873 5 6 0 -2.957682 1.324039 0.010761 6 1 0 -2.934277 1.951788 0.904442 7 1 0 -3.006973 1.942746 -0.888182 8 1 0 -3.814252 0.648837 0.048938 9 6 0 -1.724006 -0.385525 -1.268621 10 1 0 -0.805135 -0.970695 -1.300533 11 1 0 -1.794103 0.251207 -2.154240 12 1 0 -2.597631 -1.038289 -1.209647 13 6 0 -1.622536 -0.373269 1.203134 14 1 0 -0.702601 -0.955666 1.161805 15 1 0 -1.621074 0.275712 2.082120 16 1 0 -2.498875 -1.024343 1.218517 17 8 0 0.617116 0.618262 -0.136294 18 1 0 1.419945 1.149271 -0.174301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511998 0.000000 3 H 2.095267 1.099964 0.000000 4 H 2.095232 1.100031 1.794247 0.000000 5 C 1.506745 2.448686 2.603739 2.600006 0.000000 6 H 2.128695 2.668946 2.348105 2.950579 1.092375 7 H 2.128272 2.668624 2.956191 2.343768 1.092395 8 H 2.120586 3.394545 3.599026 3.596326 1.091360 9 C 1.513997 2.479059 3.401192 2.672334 2.466046 10 H 2.132084 2.703013 3.696243 3.042904 3.408630 11 H 2.133618 2.699864 3.673682 2.426412 2.681811 12 H 2.127920 3.417990 4.205171 3.650861 2.683211 13 C 1.514966 2.479116 2.668156 3.401428 2.466824 14 H 2.129438 2.698823 3.033790 3.693880 3.406956 15 H 2.131367 2.696418 2.418072 3.667905 2.678813 16 H 2.125345 3.415806 3.646250 4.202519 2.680312 17 O 2.323638 1.391322 2.102579 2.102910 3.646770 18 H 3.192014 1.955052 2.415162 2.413660 4.385021 6 7 8 9 10 6 H 0.000000 7 H 1.794120 0.000000 8 H 1.789951 1.789998 0.000000 9 C 3.413208 2.685439 2.678618 0.000000 10 H 4.235100 3.675087 3.674063 1.089847 0.000000 11 H 3.680694 2.436239 3.015477 1.093006 1.788832 12 H 3.677399 3.026131 2.431171 1.092153 1.796071 13 C 2.686219 3.413824 2.679643 2.473867 2.700632 14 H 3.674222 4.232419 3.673592 2.697276 2.464518 15 H 2.433241 3.677283 3.013815 3.416913 3.696165 16 H 3.024165 3.674229 2.428510 2.682231 3.035991 17 O 3.933677 3.931109 4.435343 2.787580 2.429617 18 H 4.557078 4.553771 5.262801 3.665728 3.273169 11 12 13 14 15 11 H 0.000000 12 H 1.789053 0.000000 13 C 3.419264 2.685996 0.000000 14 H 3.693788 3.036733 1.089576 0.000000 15 H 4.239963 3.676410 1.092609 1.790773 0.000000 16 H 3.674128 2.430211 1.091835 1.798481 1.790667 17 O 3.165567 3.772379 2.791638 2.429807 3.169889 18 H 3.880307 4.690232 3.670442 3.274315 3.886172 16 17 18 16 H 0.000000 17 O 3.773998 0.000000 18 H 4.692727 0.963301 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.379256 0.000595 -0.000027 2 6 0 0.877584 -0.839054 0.038467 3 1 0 0.810100 -1.512244 -0.828817 4 1 0 0.809775 -1.430383 0.963561 5 6 0 -1.569686 -0.921858 0.047264 6 1 0 -1.536776 -1.587474 -0.818274 7 1 0 -1.532950 -1.499542 0.973686 8 1 0 -2.476173 -0.314758 0.019375 9 6 0 -0.416425 0.932987 1.192219 10 1 0 0.455586 1.585709 1.155928 11 1 0 -0.399611 0.335174 2.107096 12 1 0 -1.339080 1.515489 1.145345 13 6 0 -0.420489 0.812046 -1.278687 14 1 0 0.453199 1.462527 -1.305508 15 1 0 -0.407185 0.124341 -2.127615 16 1 0 -1.343847 1.394714 -1.281858 17 8 0 1.943769 0.053892 -0.002469 18 1 0 2.785700 -0.413578 0.021444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5676917 2.7344878 2.7267796 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9390128212 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= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991443 0.130378 -0.000758 0.006485 Ang= 15.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.392940021 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 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 -0.003480200 -0.004772661 0.000202446 2 6 0.001093791 0.001603301 -0.000170033 3 1 0.003057340 -0.000869003 -0.000892552 4 1 0.003207326 -0.000920038 0.000634732 5 6 0.000293062 0.000612489 -0.000085528 6 1 -0.000713240 -0.000557646 -0.001178711 7 1 -0.000678957 -0.000545092 0.001267556 8 1 0.000552986 0.001319107 -0.000024550 9 6 0.000199498 -0.000806813 -0.001156234 10 1 -0.001047449 0.001052170 0.000399899 11 1 0.000094776 -0.000616243 0.001524654 12 1 0.001356482 0.000856248 0.000179601 13 6 0.000171085 0.000025540 -0.000212951 14 1 -0.001111460 0.000689627 0.000170905 15 1 0.000005047 -0.000943097 -0.001063463 16 1 0.001459619 0.000477915 0.000187671 17 8 -0.007450951 0.000340313 0.000357326 18 1 0.002991246 0.003053883 -0.000140767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450951 RMS 0.001711861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005606276 RMS 0.001236850 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.77D-03 DEPred=-2.52D-03 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1609D-01 Trust test= 7.03D-01 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00501 0.01294 Eigenvalues --- 0.04884 0.05043 0.05168 0.05475 0.05799 Eigenvalues --- 0.05891 0.06020 0.06088 0.06110 0.06525 Eigenvalues --- 0.06573 0.09537 0.13193 0.14431 0.14620 Eigenvalues --- 0.15170 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16092 0.16283 Eigenvalues --- 0.23420 0.27476 0.29611 0.33498 0.36440 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38576 Eigenvalues --- 0.42074 0.45378 0.46865 RFO step: Lambda=-3.84957303D-04 EMin= 2.29997857D-03 Quartic linear search produced a step of -0.18849. Iteration 1 RMS(Cart)= 0.01287203 RMS(Int)= 0.00016407 Iteration 2 RMS(Cart)= 0.00017378 RMS(Int)= 0.00004570 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85726 0.00427 -0.00247 0.01299 0.01052 2.86779 R2 2.84733 0.00091 0.00164 0.00256 0.00420 2.85154 R3 2.86104 -0.00106 -0.00288 -0.00209 -0.00498 2.85607 R4 2.86287 -0.00087 -0.00047 -0.00247 -0.00294 2.85993 R5 2.07863 -0.00144 -0.00196 -0.00190 -0.00386 2.07477 R6 2.07876 -0.00149 -0.00189 -0.00207 -0.00396 2.07479 R7 2.62922 -0.00561 -0.01576 0.01219 -0.00358 2.62564 R8 2.06429 -0.00130 -0.00028 -0.00314 -0.00341 2.06088 R9 2.06433 -0.00132 -0.00021 -0.00326 -0.00347 2.06086 R10 2.06237 -0.00125 -0.00014 -0.00316 -0.00330 2.05907 R11 2.05951 -0.00146 -0.00022 -0.00338 -0.00360 2.05591 R12 2.06548 -0.00160 -0.00009 -0.00396 -0.00405 2.06143 R13 2.06387 -0.00159 0.00002 -0.00402 -0.00400 2.05987 R14 2.05900 -0.00131 -0.00027 -0.00303 -0.00330 2.05570 R15 2.06473 -0.00142 -0.00021 -0.00345 -0.00366 2.06107 R16 2.06327 -0.00145 -0.00004 -0.00368 -0.00372 2.05955 R17 1.82037 0.00418 -0.00122 0.01056 0.00934 1.82971 A1 1.89227 0.00022 0.00084 0.00141 0.00227 1.89453 A2 1.92022 -0.00032 0.00036 -0.00522 -0.00488 1.91534 A3 1.91937 -0.00027 0.00085 -0.00588 -0.00504 1.91433 A4 1.91019 0.00023 -0.00090 0.00565 0.00475 1.91495 A5 1.91018 0.00023 -0.00030 0.00432 0.00403 1.91421 A6 1.91147 -0.00007 -0.00086 -0.00016 -0.00106 1.91041 A7 1.84294 0.00250 0.00595 0.01494 0.02079 1.86373 A8 1.84283 0.00256 0.00625 0.01490 0.02105 1.86388 A9 1.85442 -0.00080 0.00087 -0.00459 -0.00368 1.85074 A10 1.90742 -0.00014 0.00223 0.00596 0.00787 1.91529 A11 2.00050 -0.00167 -0.00670 -0.01330 -0.01999 1.98051 A12 2.00092 -0.00169 -0.00682 -0.01321 -0.02001 1.98091 A13 1.90114 0.00076 -0.00058 0.00450 0.00391 1.90506 A14 1.90054 0.00087 -0.00021 0.00455 0.00433 1.90487 A15 1.89111 0.00068 0.00083 0.00190 0.00273 1.89384 A16 1.92700 -0.00070 -0.00029 -0.00254 -0.00284 1.92416 A17 1.92168 -0.00076 0.00016 -0.00406 -0.00391 1.91778 A18 1.92173 -0.00079 0.00010 -0.00407 -0.00398 1.91776 A19 1.89967 -0.00063 0.00050 -0.00338 -0.00289 1.89678 A20 1.89857 -0.00043 0.00043 -0.00144 -0.00101 1.89756 A21 1.89168 -0.00004 0.00017 0.00085 0.00103 1.89271 A22 1.92105 0.00042 -0.00022 0.00099 0.00077 1.92181 A23 1.93380 0.00029 -0.00075 0.00073 -0.00002 1.93379 A24 1.91839 0.00035 -0.00010 0.00214 0.00204 1.92042 A25 1.89518 -0.00001 0.00065 -0.00102 -0.00037 1.89481 A26 1.89475 0.00010 0.00028 0.00117 0.00145 1.89621 A27 1.88737 0.00062 0.00032 0.00354 0.00386 1.89123 A28 1.92503 -0.00014 -0.00024 -0.00145 -0.00169 1.92334 A29 1.93849 -0.00035 -0.00083 -0.00220 -0.00303 1.93545 A30 1.92190 -0.00020 -0.00013 0.00012 -0.00002 1.92188 A31 1.93647 -0.00163 -0.00718 -0.00255 -0.00972 1.92675 D1 1.01349 0.00103 0.00404 -0.00393 0.00021 1.01370 D2 -1.00607 -0.00106 -0.00443 -0.02391 -0.02843 -1.03450 D3 -3.13810 -0.00002 -0.00020 -0.01397 -0.01417 3.13092 D4 3.10190 0.00125 0.00368 0.00072 0.00448 3.10638 D5 1.08233 -0.00084 -0.00479 -0.01926 -0.02415 1.05818 D6 -1.04969 0.00020 -0.00057 -0.00932 -0.00989 -1.05958 D7 -1.07439 0.00078 0.00339 -0.00658 -0.00309 -1.07748 D8 -3.09396 -0.00131 -0.00508 -0.02656 -0.03173 -3.12569 D9 1.05720 -0.00027 -0.00086 -0.01661 -0.01747 1.03973 D10 -1.05106 -0.00008 0.00009 0.00109 0.00118 -1.04987 D11 1.05145 0.00004 -0.00073 0.00343 0.00270 1.05414 D12 -3.14154 -0.00001 -0.00025 0.00227 0.00202 -3.13952 D13 3.13745 0.00005 -0.00032 0.00325 0.00293 3.14038 D14 -1.04323 0.00017 -0.00114 0.00559 0.00445 -1.03879 D15 1.04697 0.00012 -0.00066 0.00443 0.00377 1.05073 D16 1.04258 -0.00015 0.00146 -0.00265 -0.00120 1.04139 D17 -3.13810 -0.00002 0.00063 -0.00031 0.00032 -3.13778 D18 -1.04790 -0.00007 0.00112 -0.00148 -0.00036 -1.04826 D19 1.05028 -0.00036 0.00104 -0.00881 -0.00776 1.04252 D20 -1.04295 -0.00025 0.00076 -0.00716 -0.00640 -1.04935 D21 -3.12831 -0.00040 0.00053 -0.00940 -0.00887 -3.13718 D22 3.12775 -0.00015 0.00174 -0.00678 -0.00504 3.12271 D23 1.03452 -0.00004 0.00146 -0.00514 -0.00369 1.03083 D24 -1.05084 -0.00019 0.00123 -0.00738 -0.00615 -1.05699 D25 -1.06135 0.00023 0.00031 0.00188 0.00218 -1.05917 D26 3.12860 0.00033 0.00002 0.00352 0.00354 3.13214 D27 1.04324 0.00018 -0.00021 0.00128 0.00107 1.04431 D28 -1.05002 0.00038 -0.00096 0.01416 0.01319 -1.03682 D29 1.04317 0.00027 -0.00071 0.01250 0.01179 1.05495 D30 3.12809 0.00044 -0.00052 0.01533 0.01480 -3.14029 D31 -3.12696 0.00014 -0.00233 0.01335 0.01102 -3.11594 D32 -1.03378 0.00003 -0.00207 0.01169 0.00961 -1.02417 D33 1.05114 0.00020 -0.00189 0.01452 0.01263 1.06378 D34 1.06213 -0.00024 -0.00053 0.00388 0.00336 1.06549 D35 -3.12787 -0.00035 -0.00027 0.00222 0.00195 -3.12592 D36 -1.04295 -0.00017 -0.00009 0.00505 0.00497 -1.03798 D37 3.13884 0.00003 0.00052 0.00440 0.00492 -3.13943 D38 -1.11622 0.00166 0.00466 0.01245 0.01707 -1.09915 D39 1.11061 -0.00168 -0.00391 -0.00366 -0.00754 1.10308 Item Value Threshold Converged? Maximum Force 0.005606 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.063323 0.001800 NO RMS Displacement 0.012845 0.001200 NO Predicted change in Energy=-2.704044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.708794 0.493406 -0.038141 2 6 0 -0.514377 1.427942 -0.093102 3 1 0 -0.568425 2.064361 0.799915 4 1 0 -0.634136 2.043080 -0.994612 5 6 0 -2.966935 1.324939 0.013017 6 1 0 -2.944548 1.953248 0.904120 7 1 0 -3.023548 1.943351 -0.883467 8 1 0 -3.823971 0.653359 0.054596 9 6 0 -1.727301 -0.384266 -1.268415 10 1 0 -0.805486 -0.961293 -1.298640 11 1 0 -1.800627 0.252064 -2.151414 12 1 0 -2.594177 -1.042470 -1.209472 13 6 0 -1.620730 -0.374155 1.198789 14 1 0 -0.696005 -0.945488 1.155980 15 1 0 -1.624433 0.271003 2.078176 16 1 0 -2.486244 -1.036268 1.216025 17 8 0 0.610075 0.612373 -0.124291 18 1 0 1.415284 1.149007 -0.158242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517567 0.000000 3 H 2.114398 1.097921 0.000000 4 H 2.114525 1.097933 1.795856 0.000000 5 C 1.508967 2.457013 2.630361 2.640642 0.000000 6 H 2.132155 2.678830 2.381001 2.991866 1.090568 7 H 2.132016 2.680720 2.979269 2.394073 1.090560 8 H 2.123243 3.402236 3.625605 3.634173 1.089615 9 C 1.511365 2.477225 3.408336 2.676189 2.469846 10 H 2.126257 2.691934 3.689812 3.024574 3.408689 11 H 2.128991 2.696995 3.676015 2.430356 2.682554 12 H 2.124814 3.416839 4.218259 3.661768 2.690363 13 C 1.513411 2.478014 2.685667 3.409897 2.470878 14 H 2.126518 2.688189 3.033521 3.682446 3.408566 15 H 2.129643 2.699108 2.442384 3.682794 2.679174 16 H 2.125385 3.416783 3.669479 4.218957 2.693249 17 O 2.323516 1.389430 2.085974 2.086251 3.649876 18 H 3.194385 1.950804 2.385590 2.387258 4.389091 6 7 8 9 10 6 H 0.000000 7 H 1.789360 0.000000 8 H 1.784598 1.784578 0.000000 9 C 3.415490 2.691884 2.687573 0.000000 10 H 4.233472 3.678195 3.680978 1.087942 0.000000 11 H 3.679521 2.442063 3.020172 1.090862 1.785991 12 H 3.682983 3.034100 2.446650 1.090037 1.792751 13 C 2.693720 3.416799 2.686863 2.469525 2.691933 14 H 3.677234 4.233460 3.681512 2.693739 2.457110 15 H 2.439479 3.677717 3.013145 3.411690 3.686748 16 H 3.040482 3.684384 2.448116 2.678346 3.025575 17 O 3.935850 3.943483 4.437842 2.786689 2.420605 18 H 4.558898 4.567292 5.266950 3.668685 3.268897 11 12 13 14 15 11 H 0.000000 12 H 1.786840 0.000000 13 C 3.412971 2.682156 0.000000 14 H 3.686892 3.034439 1.087828 0.000000 15 H 4.233301 3.670728 1.090671 1.786694 0.000000 16 H 3.670083 2.427904 1.089865 1.793544 1.787451 17 O 3.170258 3.766079 2.774935 2.402471 3.156013 18 H 3.888358 4.688649 3.657723 3.251404 3.874576 16 17 18 16 H 0.000000 17 O 3.755216 0.000000 18 H 4.678243 0.968241 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.383827 0.001323 0.000574 2 6 0 0.876973 -0.843288 -0.004636 3 1 0 0.836380 -1.467955 -0.906619 4 1 0 0.836221 -1.479570 0.889199 5 6 0 -1.578795 -0.919868 -0.020429 6 1 0 -1.543733 -1.530839 -0.923106 7 1 0 -1.556562 -1.554678 0.866049 8 1 0 -2.483618 -0.312782 -0.018813 9 6 0 -0.420623 0.855942 1.246566 10 1 0 0.456993 1.498864 1.254113 11 1 0 -0.414239 0.202242 2.119845 12 1 0 -1.334921 1.449235 1.230941 13 6 0 -0.405631 0.892202 -1.222647 14 1 0 0.475771 1.529465 -1.202735 15 1 0 -0.394902 0.262324 -2.112986 16 1 0 -1.317303 1.488843 -1.196576 17 8 0 1.939127 0.052433 0.000939 18 1 0 2.782141 -0.423797 -0.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5744741 2.7352690 2.7244649 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9617211239 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= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 -0.031438 0.002366 0.001376 Ang= -3.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393185569 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0096 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 -0.001912301 -0.000010766 0.000725135 2 6 0.003107246 0.000176802 -0.000015298 3 1 -0.000674543 -0.000374677 -0.000089232 4 1 -0.000704674 -0.000344555 0.000179929 5 6 0.001116546 -0.000187331 -0.000115706 6 1 0.000025438 -0.000110474 -0.000045638 7 1 0.000031607 -0.000062788 0.000019253 8 1 -0.000068478 -0.000008788 -0.000018870 9 6 0.000151556 -0.000252208 -0.000878237 10 1 -0.000016374 0.000218743 0.000122453 11 1 -0.000115249 -0.000031726 0.000228207 12 1 0.000142391 0.000099389 0.000177355 13 6 0.000168630 0.000285439 -0.000002490 14 1 -0.000130309 0.000129227 0.000054119 15 1 -0.000080531 -0.000073062 -0.000082205 16 1 0.000060291 0.000050718 -0.000092044 17 8 -0.000449895 0.000907721 -0.000167676 18 1 -0.000651352 -0.000411666 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107246 RMS 0.000598111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179034 RMS 0.000274763 Search for a local minimum. Step number 5 out of a maximum of 97 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 4 5 DE= -2.46D-04 DEPred=-2.70D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 1.4270D+00 2.5379D-01 Trust test= 9.08D-01 RLast= 8.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00498 0.01282 Eigenvalues --- 0.04846 0.04995 0.05094 0.05461 0.05746 Eigenvalues --- 0.05858 0.05992 0.06074 0.06111 0.06550 Eigenvalues --- 0.06570 0.11043 0.13210 0.14430 0.14612 Eigenvalues --- 0.14902 0.15888 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16131 0.16326 Eigenvalues --- 0.23986 0.26137 0.29648 0.33433 0.36483 Eigenvalues --- 0.37199 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37946 Eigenvalues --- 0.42888 0.43584 0.50588 RFO step: Lambda=-5.20744104D-05 EMin= 2.29962873D-03 Quartic linear search produced a step of -0.11092. Iteration 1 RMS(Cart)= 0.01300673 RMS(Int)= 0.00010788 Iteration 2 RMS(Cart)= 0.00014139 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86779 0.00047 -0.00117 0.00525 0.00408 2.87187 R2 2.85154 -0.00113 -0.00047 -0.00358 -0.00404 2.84749 R3 2.85607 0.00026 0.00055 0.00132 0.00187 2.85794 R4 2.85993 -0.00032 0.00033 -0.00116 -0.00083 2.85910 R5 2.07477 -0.00026 0.00043 -0.00063 -0.00020 2.07457 R6 2.07479 -0.00026 0.00044 -0.00070 -0.00026 2.07454 R7 2.62564 -0.00118 0.00040 -0.00529 -0.00489 2.62075 R8 2.06088 -0.00010 0.00038 -0.00081 -0.00043 2.06044 R9 2.06086 -0.00005 0.00038 -0.00073 -0.00035 2.06051 R10 2.05907 0.00006 0.00037 -0.00045 -0.00009 2.05899 R11 2.05591 -0.00013 0.00040 -0.00102 -0.00062 2.05529 R12 2.06143 -0.00020 0.00045 -0.00127 -0.00082 2.06061 R13 2.05987 -0.00016 0.00044 -0.00123 -0.00078 2.05909 R14 2.05570 -0.00018 0.00037 -0.00103 -0.00067 2.05503 R15 2.06107 -0.00011 0.00041 -0.00092 -0.00051 2.06056 R16 2.05955 -0.00008 0.00041 -0.00093 -0.00052 2.05903 R17 1.82971 -0.00077 -0.00104 0.00056 -0.00048 1.82923 A1 1.89453 -0.00007 -0.00025 -0.00081 -0.00106 1.89347 A2 1.91534 -0.00014 0.00054 -0.00303 -0.00249 1.91285 A3 1.91433 0.00003 0.00056 -0.00129 -0.00073 1.91360 A4 1.91495 0.00006 -0.00053 0.00186 0.00133 1.91627 A5 1.91421 0.00000 -0.00045 0.00192 0.00147 1.91568 A6 1.91041 0.00011 0.00012 0.00134 0.00145 1.91186 A7 1.86373 -0.00066 -0.00231 -0.00242 -0.00471 1.85901 A8 1.86388 -0.00072 -0.00234 -0.00356 -0.00588 1.85800 A9 1.85074 0.00017 0.00041 -0.00031 0.00010 1.85084 A10 1.91529 0.00028 -0.00087 0.00149 0.00065 1.91595 A11 1.98051 0.00045 0.00222 0.00299 0.00520 1.98571 A12 1.98091 0.00032 0.00222 0.00102 0.00324 1.98414 A13 1.90506 -0.00007 -0.00043 0.00082 0.00039 1.90544 A14 1.90487 -0.00006 -0.00048 0.00095 0.00047 1.90534 A15 1.89384 0.00007 -0.00030 0.00109 0.00079 1.89463 A16 1.92416 0.00007 0.00032 -0.00036 -0.00005 1.92411 A17 1.91778 0.00000 0.00043 -0.00118 -0.00075 1.91703 A18 1.91776 -0.00001 0.00044 -0.00126 -0.00082 1.91694 A19 1.89678 -0.00023 0.00032 -0.00240 -0.00208 1.89470 A20 1.89756 -0.00008 0.00011 -0.00114 -0.00103 1.89653 A21 1.89271 -0.00018 -0.00011 -0.00118 -0.00129 1.89141 A22 1.92181 0.00017 -0.00008 0.00161 0.00152 1.92333 A23 1.93379 0.00018 0.00000 0.00145 0.00145 1.93523 A24 1.92042 0.00013 -0.00023 0.00152 0.00129 1.92172 A25 1.89481 0.00006 0.00004 0.00011 0.00015 1.89496 A26 1.89621 0.00002 -0.00016 0.00020 0.00004 1.89625 A27 1.89123 -0.00013 -0.00043 -0.00007 -0.00050 1.89073 A28 1.92334 -0.00001 0.00019 -0.00006 0.00013 1.92347 A29 1.93545 0.00003 0.00034 -0.00020 0.00014 1.93559 A30 1.92188 0.00003 0.00000 0.00003 0.00003 1.92191 A31 1.92675 -0.00003 0.00108 0.00082 0.00189 1.92864 D1 1.01370 -0.00013 -0.00002 0.02324 0.02321 1.03691 D2 -1.03450 0.00022 0.00315 0.02448 0.02765 -1.00686 D3 3.13092 0.00014 0.00157 0.02531 0.02688 -3.12539 D4 3.10638 -0.00018 -0.00050 0.02321 0.02270 3.12909 D5 1.05818 0.00018 0.00268 0.02445 0.02714 1.08532 D6 -1.05958 0.00009 0.00110 0.02528 0.02637 -1.03321 D7 -1.07748 -0.00011 0.00034 0.02216 0.02249 -1.05500 D8 -3.12569 0.00025 0.00352 0.02340 0.02693 -3.09876 D9 1.03973 0.00017 0.00194 0.02422 0.02616 1.06589 D10 -1.04987 -0.00007 -0.00013 -0.00440 -0.00453 -1.05440 D11 1.05414 -0.00006 -0.00030 -0.00377 -0.00406 1.05008 D12 -3.13952 -0.00007 -0.00022 -0.00409 -0.00431 3.13935 D13 3.14038 0.00011 -0.00033 -0.00132 -0.00164 3.13874 D14 -1.03879 0.00011 -0.00049 -0.00069 -0.00118 -1.03996 D15 1.05073 0.00011 -0.00042 -0.00101 -0.00143 1.04930 D16 1.04139 -0.00007 0.00013 -0.00531 -0.00518 1.03620 D17 -3.13778 -0.00007 -0.00004 -0.00468 -0.00472 3.14068 D18 -1.04826 -0.00007 0.00004 -0.00501 -0.00497 -1.05323 D19 1.04252 0.00000 0.00086 -0.00599 -0.00513 1.03739 D20 -1.04935 -0.00002 0.00071 -0.00586 -0.00515 -1.05450 D21 -3.13718 -0.00002 0.00098 -0.00635 -0.00536 3.14064 D22 3.12271 -0.00013 0.00056 -0.00770 -0.00714 3.11557 D23 1.03083 -0.00015 0.00041 -0.00757 -0.00716 1.02368 D24 -1.05699 -0.00016 0.00068 -0.00805 -0.00737 -1.06437 D25 -1.05917 -0.00003 -0.00024 -0.00335 -0.00359 -1.06277 D26 3.13214 -0.00005 -0.00039 -0.00322 -0.00361 3.12853 D27 1.04431 -0.00005 -0.00012 -0.00371 -0.00383 1.04048 D28 -1.03682 0.00003 -0.00146 0.01071 0.00925 -1.02757 D29 1.05495 0.00006 -0.00131 0.01082 0.00952 1.06447 D30 -3.14029 0.00003 -0.00164 0.01093 0.00929 -3.13100 D31 -3.11594 0.00010 -0.00122 0.01132 0.01009 -3.10585 D32 -1.02417 0.00014 -0.00107 0.01143 0.01036 -1.01381 D33 1.06378 0.00010 -0.00140 0.01153 0.01013 1.07391 D34 1.06549 -0.00005 -0.00037 0.00701 0.00664 1.07213 D35 -3.12592 -0.00001 -0.00022 0.00712 0.00690 -3.11901 D36 -1.03798 -0.00004 -0.00055 0.00723 0.00668 -1.03130 D37 -3.13943 -0.00006 -0.00055 -0.00600 -0.00655 3.13721 D38 -1.09915 -0.00052 -0.00189 -0.00752 -0.00940 -1.10855 D39 1.10308 0.00054 0.00084 -0.00202 -0.00119 1.10189 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.059378 0.001800 NO RMS Displacement 0.013001 0.001200 NO Predicted change in Energy=-2.988656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.709960 0.492624 -0.035274 2 6 0 -0.512518 1.426922 -0.088101 3 1 0 -0.559888 2.046379 0.817009 4 1 0 -0.648549 2.056841 -0.976839 5 6 0 -2.964592 1.325936 0.009686 6 1 0 -2.946391 1.952752 0.901656 7 1 0 -3.015025 1.945705 -0.886004 8 1 0 -3.823965 0.657077 0.045268 9 6 0 -1.722537 -0.385992 -1.266168 10 1 0 -0.797900 -0.958050 -1.292587 11 1 0 -1.796841 0.250475 -2.148453 12 1 0 -2.586693 -1.047094 -1.207359 13 6 0 -1.625801 -0.372429 1.203145 14 1 0 -0.697306 -0.937495 1.168514 15 1 0 -1.640974 0.273646 2.081400 16 1 0 -2.486910 -1.039947 1.214037 17 8 0 0.607546 0.611430 -0.149442 18 1 0 1.413924 1.145414 -0.189664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519727 0.000000 3 H 2.112630 1.097813 0.000000 4 H 2.111850 1.097797 1.796069 0.000000 5 C 1.506828 2.456100 2.636932 2.621357 0.000000 6 H 2.130393 2.679525 2.389839 2.969791 1.090339 7 H 2.130348 2.677373 2.989663 2.370825 1.090376 8 H 2.121921 3.402372 3.630419 3.617639 1.089569 9 C 1.512357 2.477629 3.407023 2.684137 2.470060 10 H 2.125358 2.687067 3.678810 3.035057 3.406914 11 H 2.128781 2.697881 3.680935 2.440125 2.679146 12 H 2.124423 3.416972 4.216109 3.666599 2.693562 13 C 1.512971 2.478786 2.671311 3.407155 2.470050 14 H 2.125986 2.683971 3.007648 3.683879 3.406844 15 H 2.129089 2.703736 2.431052 3.676618 2.674187 16 H 2.124431 3.417489 3.660117 4.215401 2.697414 17 O 2.323356 1.386843 2.087105 2.086042 3.646369 18 H 3.195093 1.949548 2.391874 2.388333 4.386767 6 7 8 9 10 6 H 0.000000 7 H 1.788991 0.000000 8 H 1.783903 1.783876 0.000000 9 C 3.415699 2.692928 2.687723 0.000000 10 H 4.231251 3.675969 3.681788 1.087613 0.000000 11 H 3.677278 2.439581 3.014460 1.090430 1.786315 12 H 3.684617 3.040326 2.450329 1.089623 1.793034 13 C 2.690970 3.415879 2.689328 2.471244 2.693891 14 H 3.671938 4.231514 3.685151 2.698691 2.463242 15 H 2.432141 3.672776 3.009702 3.412914 3.689395 16 H 3.043839 3.688252 2.456345 2.676442 3.023678 17 O 3.941373 3.930119 4.436021 2.769696 2.396942 18 H 4.566740 4.554222 5.265847 3.652595 3.245484 11 12 13 14 15 11 H 0.000000 12 H 1.786955 0.000000 13 C 3.413278 2.681234 0.000000 14 H 3.690870 3.037527 1.087475 0.000000 15 H 4.232787 3.668061 1.090402 1.786262 0.000000 16 H 3.667114 2.423462 1.089591 1.793112 1.787024 17 O 3.147603 3.751406 2.790217 2.416365 3.185372 18 H 3.866106 4.674155 3.672014 3.261970 3.905138 16 17 18 16 H 0.000000 17 O 3.763215 0.000000 18 H 4.686436 0.967988 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385146 0.002023 0.000252 2 6 0 0.878069 -0.842551 -0.023225 3 1 0 0.830841 -1.449282 -0.936922 4 1 0 0.832442 -1.494868 0.858568 5 6 0 -1.576691 -0.920339 -0.000215 6 1 0 -1.557416 -1.529804 -0.904106 7 1 0 -1.537443 -1.556362 0.884576 8 1 0 -2.483032 -0.315905 0.018929 9 6 0 -0.400244 0.857577 1.247257 10 1 0 0.480618 1.495491 1.240072 11 1 0 -0.384229 0.203366 2.119489 12 1 0 -1.311940 1.454296 1.243285 13 6 0 -0.425630 0.890585 -1.223636 14 1 0 0.459990 1.521678 -1.222945 15 1 0 -0.437520 0.259246 -2.112593 16 1 0 -1.332376 1.493161 -1.179779 17 8 0 1.937674 0.051899 -0.000235 18 1 0 2.781669 -0.422007 -0.009543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731266 2.7370722 2.7273214 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0442400944 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000086 -0.005097 0.000018 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393206986 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0096 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 -0.000479584 -0.000123716 0.000240653 2 6 0.000488707 0.000313349 -0.000275067 3 1 -0.000106508 -0.000159960 -0.000067213 4 1 -0.000067869 -0.000114607 0.000074590 5 6 0.000373965 -0.000123706 -0.000029704 6 1 0.000032779 0.000069069 0.000076666 7 1 -0.000014037 -0.000005706 -0.000069063 8 1 -0.000134383 -0.000069949 0.000051649 9 6 0.000014956 0.000013644 0.000021814 10 1 -0.000052356 0.000026817 -0.000101998 11 1 -0.000071964 0.000034604 -0.000049697 12 1 -0.000091881 -0.000060524 0.000061246 13 6 -0.000054116 0.000356327 -0.000338465 14 1 0.000160962 -0.000100135 -0.000055504 15 1 -0.000093213 0.000030860 0.000059168 16 1 -0.000029444 -0.000154853 0.000049036 17 8 0.000577082 0.000323396 0.000287939 18 1 -0.000453097 -0.000254911 0.000063950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577082 RMS 0.000198943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520617 RMS 0.000131130 Search for a local minimum. Step number 6 out of a maximum of 97 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 6 DE= -2.14D-05 DEPred=-2.99D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 1.4270D+00 2.5699D-01 Trust test= 7.17D-01 RLast= 8.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00426 0.00457 0.01187 Eigenvalues --- 0.04748 0.04937 0.05113 0.05728 0.05839 Eigenvalues --- 0.05862 0.06003 0.06079 0.06117 0.06569 Eigenvalues --- 0.06608 0.09826 0.13201 0.14596 0.14728 Eigenvalues --- 0.15040 0.15741 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16121 0.16200 0.16392 Eigenvalues --- 0.22663 0.25021 0.29716 0.33275 0.36842 Eigenvalues --- 0.37112 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37309 0.38072 Eigenvalues --- 0.43372 0.44190 0.51060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.53277376D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77806 0.22194 Iteration 1 RMS(Cart)= 0.01053214 RMS(Int)= 0.00006174 Iteration 2 RMS(Cart)= 0.00008531 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87187 0.00041 -0.00091 0.00462 0.00372 2.87559 R2 2.84749 -0.00029 0.00090 -0.00363 -0.00273 2.84476 R3 2.85794 0.00005 -0.00042 0.00142 0.00101 2.85895 R4 2.85910 -0.00031 0.00018 -0.00140 -0.00122 2.85788 R5 2.07457 -0.00014 0.00005 -0.00052 -0.00048 2.07409 R6 2.07454 -0.00012 0.00006 -0.00052 -0.00047 2.07407 R7 2.62075 0.00004 0.00109 -0.00357 -0.00249 2.61826 R8 2.06044 0.00010 0.00010 -0.00024 -0.00015 2.06030 R9 2.06051 0.00005 0.00008 -0.00028 -0.00021 2.06031 R10 2.05899 0.00015 0.00002 0.00011 0.00013 2.05911 R11 2.05529 -0.00006 0.00014 -0.00072 -0.00058 2.05471 R12 2.06061 0.00007 0.00018 -0.00064 -0.00045 2.06016 R13 2.05909 0.00011 0.00017 -0.00052 -0.00034 2.05875 R14 2.05503 0.00019 0.00015 -0.00023 -0.00008 2.05495 R15 2.06056 0.00007 0.00011 -0.00038 -0.00027 2.06029 R16 2.05903 0.00012 0.00011 -0.00030 -0.00018 2.05885 R17 1.82923 -0.00052 0.00011 -0.00080 -0.00070 1.82853 A1 1.89347 -0.00004 0.00023 -0.00098 -0.00075 1.89272 A2 1.91285 0.00019 0.00055 -0.00054 0.00001 1.91286 A3 1.91360 -0.00013 0.00016 -0.00144 -0.00128 1.91232 A4 1.91627 -0.00012 -0.00029 0.00055 0.00026 1.91653 A5 1.91568 0.00009 -0.00033 0.00128 0.00095 1.91663 A6 1.91186 0.00000 -0.00032 0.00110 0.00078 1.91264 A7 1.85901 -0.00028 0.00105 -0.00477 -0.00373 1.85528 A8 1.85800 -0.00012 0.00131 -0.00343 -0.00212 1.85587 A9 1.85084 0.00037 -0.00002 0.00121 0.00119 1.85202 A10 1.91595 0.00010 -0.00014 0.00087 0.00073 1.91667 A11 1.98571 -0.00017 -0.00116 0.00157 0.00042 1.98613 A12 1.98414 0.00008 -0.00072 0.00354 0.00282 1.98697 A13 1.90544 -0.00004 -0.00009 0.00029 0.00020 1.90564 A14 1.90534 -0.00002 -0.00010 0.00050 0.00040 1.90574 A15 1.89463 0.00005 -0.00018 0.00097 0.00079 1.89542 A16 1.92411 0.00002 0.00001 -0.00011 -0.00010 1.92402 A17 1.91703 -0.00001 0.00017 -0.00083 -0.00066 1.91637 A18 1.91694 -0.00001 0.00018 -0.00079 -0.00061 1.91633 A19 1.89470 0.00016 0.00046 -0.00082 -0.00036 1.89434 A20 1.89653 -0.00001 0.00023 -0.00096 -0.00073 1.89580 A21 1.89141 -0.00011 0.00029 -0.00152 -0.00123 1.89018 A22 1.92333 -0.00004 -0.00034 0.00115 0.00081 1.92414 A23 1.93523 -0.00001 -0.00032 0.00114 0.00082 1.93605 A24 1.92172 0.00001 -0.00029 0.00089 0.00060 1.92232 A25 1.89496 -0.00009 -0.00003 -0.00037 -0.00041 1.89456 A26 1.89625 0.00001 -0.00001 0.00018 0.00017 1.89641 A27 1.89073 0.00014 0.00011 0.00043 0.00054 1.89126 A28 1.92347 0.00005 -0.00003 0.00037 0.00034 1.92381 A29 1.93559 -0.00005 -0.00003 -0.00042 -0.00045 1.93514 A30 1.92191 -0.00006 -0.00001 -0.00017 -0.00018 1.92173 A31 1.92864 -0.00007 -0.00042 0.00091 0.00049 1.92913 D1 1.03691 -0.00005 -0.00515 -0.01490 -0.02005 1.01686 D2 -1.00686 0.00003 -0.00614 -0.01193 -0.01807 -1.02492 D3 -3.12539 -0.00020 -0.00596 -0.01491 -0.02087 3.13693 D4 3.12909 -0.00011 -0.00504 -0.01513 -0.02017 3.10892 D5 1.08532 -0.00003 -0.00602 -0.01217 -0.01819 1.06713 D6 -1.03321 -0.00025 -0.00585 -0.01515 -0.02100 -1.05421 D7 -1.05500 -0.00007 -0.00499 -0.01501 -0.02000 -1.07499 D8 -3.09876 0.00001 -0.00598 -0.01204 -0.01802 -3.11678 D9 1.06589 -0.00021 -0.00581 -0.01502 -0.02083 1.04507 D10 -1.05440 0.00011 0.00100 0.00572 0.00673 -1.04767 D11 1.05008 0.00011 0.00090 0.00607 0.00698 1.05705 D12 3.13935 0.00012 0.00096 0.00598 0.00694 -3.13690 D13 3.13874 -0.00003 0.00036 0.00665 0.00702 -3.13743 D14 -1.03996 -0.00003 0.00026 0.00700 0.00726 -1.03270 D15 1.04930 -0.00002 0.00032 0.00691 0.00723 1.05653 D16 1.03620 -0.00001 0.00115 0.00413 0.00528 1.04149 D17 3.14068 -0.00001 0.00105 0.00448 0.00553 -3.13697 D18 -1.05323 0.00000 0.00110 0.00439 0.00550 -1.04774 D19 1.03739 -0.00004 0.00114 -0.00577 -0.00463 1.03276 D20 -1.05450 -0.00007 0.00114 -0.00612 -0.00497 -1.05947 D21 3.14064 -0.00002 0.00119 -0.00576 -0.00457 3.13607 D22 3.11557 -0.00004 0.00158 -0.00696 -0.00538 3.11019 D23 1.02368 -0.00007 0.00159 -0.00731 -0.00572 1.01795 D24 -1.06437 -0.00002 0.00164 -0.00695 -0.00532 -1.06968 D25 -1.06277 0.00000 0.00080 -0.00434 -0.00355 -1.06631 D26 3.12853 -0.00003 0.00080 -0.00469 -0.00389 3.12463 D27 1.04048 0.00002 0.00085 -0.00434 -0.00349 1.03700 D28 -1.02757 -0.00006 -0.00205 0.01064 0.00859 -1.01899 D29 1.06447 -0.00004 -0.00211 0.01097 0.00886 1.07333 D30 -3.13100 -0.00003 -0.00206 0.01111 0.00905 -3.12195 D31 -3.10585 0.00000 -0.00224 0.01194 0.00970 -3.09614 D32 -1.01381 0.00002 -0.00230 0.01228 0.00998 -1.00383 D33 1.07391 0.00003 -0.00225 0.01242 0.01017 1.08407 D34 1.07213 0.00010 -0.00147 0.00977 0.00829 1.08042 D35 -3.11901 0.00011 -0.00153 0.01010 0.00857 -3.11045 D36 -1.03130 0.00013 -0.00148 0.01024 0.00876 -1.02254 D37 3.13721 0.00013 0.00145 0.00474 0.00620 -3.13977 D38 -1.10855 -0.00006 0.00209 0.00054 0.00263 -1.10592 D39 1.10189 0.00000 0.00026 0.00624 0.00650 1.10839 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.047720 0.001800 NO RMS Displacement 0.010526 0.001200 NO Predicted change in Energy=-1.472676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710814 0.491895 -0.037172 2 6 0 -0.510953 1.426168 -0.092112 3 1 0 -0.570095 2.056573 0.804399 4 1 0 -0.641226 2.043398 -0.990262 5 6 0 -2.962582 1.326646 0.012318 6 1 0 -2.937775 1.957267 0.901347 7 1 0 -3.018328 1.942598 -0.885556 8 1 0 -3.823353 0.659997 0.056569 9 6 0 -1.727876 -0.385219 -1.269736 10 1 0 -0.802024 -0.954433 -1.301798 11 1 0 -1.809111 0.252848 -2.149954 12 1 0 -2.590154 -1.048015 -1.206006 13 6 0 -1.622586 -0.373657 1.199827 14 1 0 -0.690276 -0.932331 1.165366 15 1 0 -1.643424 0.271029 2.078808 16 1 0 -2.478767 -1.047354 1.209085 17 8 0 0.609226 0.611640 -0.129889 18 1 0 1.415741 1.145145 -0.164412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521695 0.000000 3 H 2.111326 1.097560 0.000000 4 H 2.111767 1.097551 1.796119 0.000000 5 C 1.505384 2.455870 2.623772 2.628230 0.000000 6 H 2.129217 2.675536 2.371744 2.976531 1.090262 7 H 2.129293 2.680146 2.977042 2.381541 1.090267 8 H 2.121289 3.403105 3.618475 3.624305 1.089636 9 C 1.512889 2.479683 3.406587 2.675274 2.469543 10 H 2.125333 2.686136 3.681848 3.018261 3.405618 11 H 2.128533 2.701224 3.676518 2.432058 2.675623 12 H 2.123849 3.418395 4.214360 3.660833 2.694816 13 C 1.512326 2.478751 2.677708 3.406129 2.469170 14 H 2.125091 2.678792 3.013019 3.674792 3.405271 15 H 2.128543 2.707348 2.442196 3.683054 2.669249 16 H 2.124192 3.418146 3.666219 4.215024 2.702259 17 O 2.324977 1.385526 2.086030 2.086577 3.645444 18 H 3.196603 1.948422 2.390154 2.391652 4.385645 6 7 8 9 10 6 H 0.000000 7 H 1.788778 0.000000 8 H 1.783482 1.783460 0.000000 9 C 3.415362 2.689161 2.691206 0.000000 10 H 4.230044 3.671246 3.685102 1.087306 0.000000 11 H 3.672787 2.432316 3.015242 1.090189 1.786371 12 H 3.686936 3.038056 2.456050 1.089442 1.793138 13 C 2.692958 3.414961 2.686793 2.471834 2.696062 14 H 3.670249 4.229813 3.685256 2.702899 2.469792 15 H 2.430053 3.670417 2.998807 3.413289 3.692994 16 H 3.055018 3.690319 2.459929 2.673352 3.020701 17 O 3.931332 3.937210 4.436763 2.784784 2.411966 18 H 4.555050 4.562559 5.266147 3.666890 3.258888 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 3.412966 2.679362 0.000000 14 H 3.694291 3.040777 1.087430 0.000000 15 H 4.232046 3.664175 1.090258 1.786321 0.000000 16 H 3.663619 2.417658 1.089495 1.792719 1.786715 17 O 3.171395 3.761451 2.778478 2.397965 3.173136 18 H 3.890790 4.684236 3.660511 3.243381 3.892892 16 17 18 16 H 0.000000 17 O 3.752441 0.000000 18 H 4.675547 0.967619 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.386158 0.002349 -0.000087 2 6 0 0.880062 -0.841433 0.016441 3 1 0 0.831666 -1.486958 -0.869897 4 1 0 0.831026 -1.453859 0.925917 5 6 0 -1.574487 -0.921741 0.010522 6 1 0 -1.538912 -1.561279 -0.871746 7 1 0 -1.549358 -1.527483 0.916682 8 1 0 -2.482793 -0.320069 -0.006129 9 6 0 -0.418414 0.893077 1.222368 10 1 0 0.463862 1.528438 1.210516 11 1 0 -0.417769 0.263182 2.112168 12 1 0 -1.328712 1.490526 1.186360 13 6 0 -0.410631 0.854619 -1.249154 14 1 0 0.478947 1.479970 -1.258754 15 1 0 -0.419115 0.197879 -2.119374 16 1 0 -1.313489 1.464143 -1.231106 17 8 0 1.938273 0.052767 -0.000305 18 1 0 2.782385 -0.420204 0.007354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725870 2.7364889 2.7270320 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0549766905 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.014745 0.004161 -0.000403 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393213905 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0096 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 0.000607008 -0.000081851 -0.000133631 2 6 -0.000937716 0.000202054 0.000197156 3 1 0.000151305 0.000069268 0.000024363 4 1 0.000131364 0.000031471 -0.000048529 5 6 -0.000179438 0.000024903 -0.000050703 6 1 -0.000007934 0.000082680 0.000120624 7 1 0.000007905 0.000109005 -0.000120370 8 1 -0.000107793 -0.000101485 -0.000003009 9 6 -0.000050473 0.000396744 0.000623991 10 1 0.000201566 -0.000176542 -0.000082023 11 1 -0.000075332 0.000051750 -0.000203405 12 1 -0.000108454 -0.000232170 -0.000094480 13 6 -0.000086109 0.000080432 -0.000237378 14 1 0.000098271 -0.000123506 0.000021361 15 1 -0.000015292 0.000095938 0.000145703 16 1 -0.000168953 -0.000115593 0.000035686 17 8 0.000677762 -0.000243255 -0.000186434 18 1 -0.000137689 -0.000069844 -0.000008924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937716 RMS 0.000235896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625792 RMS 0.000116551 Search for a local minimum. Step number 7 out of a maximum of 97 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 2 3 4 5 6 7 DE= -6.92D-06 DEPred=-1.47D-05 R= 4.70D-01 Trust test= 4.70D-01 RLast= 7.07D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00414 0.00571 0.01089 Eigenvalues --- 0.04935 0.05083 0.05190 0.05746 0.05846 Eigenvalues --- 0.05971 0.06015 0.06121 0.06162 0.06575 Eigenvalues --- 0.06623 0.10982 0.13201 0.14624 0.14820 Eigenvalues --- 0.15130 0.15843 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16030 0.16139 0.16316 0.16443 Eigenvalues --- 0.22547 0.25221 0.29821 0.33207 0.36606 Eigenvalues --- 0.37214 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37345 0.39231 Eigenvalues --- 0.43173 0.45418 0.50551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.56681761D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62904 0.30176 0.06920 Iteration 1 RMS(Cart)= 0.00327834 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87559 -0.00010 -0.00166 0.00063 -0.00103 2.87456 R2 2.84476 0.00030 0.00129 -0.00014 0.00115 2.84591 R3 2.85895 -0.00022 -0.00050 -0.00029 -0.00079 2.85816 R4 2.85788 0.00000 0.00051 -0.00049 0.00002 2.85790 R5 2.07409 0.00005 0.00019 -0.00021 -0.00002 2.07407 R6 2.07407 0.00004 0.00019 -0.00021 -0.00002 2.07405 R7 2.61826 0.00063 0.00126 0.00071 0.00197 2.62024 R8 2.06030 0.00015 0.00008 0.00024 0.00032 2.06062 R9 2.06031 0.00016 0.00010 0.00023 0.00033 2.06064 R10 2.05911 0.00015 -0.00004 0.00034 0.00030 2.05942 R11 2.05471 0.00027 0.00026 0.00028 0.00053 2.05524 R12 2.06016 0.00020 0.00023 0.00025 0.00048 2.06063 R13 2.05875 0.00022 0.00018 0.00034 0.00052 2.05927 R14 2.05495 0.00015 0.00008 0.00030 0.00037 2.05532 R15 2.06029 0.00017 0.00014 0.00025 0.00038 2.06067 R16 2.05885 0.00020 0.00010 0.00035 0.00045 2.05930 R17 1.82853 -0.00015 0.00029 -0.00068 -0.00039 1.82814 A1 1.89272 0.00000 0.00035 -0.00014 0.00021 1.89294 A2 1.91286 -0.00003 0.00017 0.00032 0.00049 1.91335 A3 1.91232 0.00011 0.00052 0.00043 0.00095 1.91327 A4 1.91653 0.00002 -0.00019 -0.00040 -0.00059 1.91594 A5 1.91663 -0.00005 -0.00046 -0.00011 -0.00057 1.91607 A6 1.91264 -0.00005 -0.00039 -0.00010 -0.00049 1.91216 A7 1.85528 0.00016 0.00171 -0.00008 0.00163 1.85691 A8 1.85587 0.00007 0.00119 -0.00020 0.00100 1.85687 A9 1.85202 0.00004 -0.00045 0.00065 0.00020 1.85222 A10 1.91667 -0.00003 -0.00031 0.00039 0.00008 1.91675 A11 1.98613 -0.00004 -0.00052 -0.00030 -0.00082 1.98532 A12 1.98697 -0.00016 -0.00127 -0.00042 -0.00169 1.98527 A13 1.90564 0.00002 -0.00010 -0.00003 -0.00013 1.90552 A14 1.90574 0.00000 -0.00018 -0.00002 -0.00020 1.90554 A15 1.89542 -0.00002 -0.00035 0.00013 -0.00022 1.89521 A16 1.92402 -0.00001 0.00004 0.00001 0.00005 1.92406 A17 1.91637 0.00000 0.00030 -0.00008 0.00021 1.91658 A18 1.91633 0.00001 0.00028 -0.00001 0.00027 1.91660 A19 1.89434 0.00008 0.00028 0.00044 0.00072 1.89506 A20 1.89580 0.00007 0.00034 0.00015 0.00049 1.89629 A21 1.89018 0.00019 0.00055 0.00030 0.00085 1.89103 A22 1.92414 -0.00007 -0.00041 -0.00009 -0.00049 1.92365 A23 1.93605 -0.00014 -0.00040 -0.00040 -0.00081 1.93525 A24 1.92232 -0.00012 -0.00031 -0.00037 -0.00069 1.92163 A25 1.89456 0.00008 0.00014 0.00019 0.00033 1.89488 A26 1.89641 0.00000 -0.00007 0.00006 0.00000 1.89641 A27 1.89126 0.00001 -0.00016 0.00023 0.00007 1.89133 A28 1.92381 -0.00002 -0.00014 0.00018 0.00004 1.92385 A29 1.93514 -0.00004 0.00016 -0.00033 -0.00017 1.93497 A30 1.92173 -0.00003 0.00006 -0.00031 -0.00025 1.92148 A31 1.92913 -0.00003 -0.00031 -0.00057 -0.00088 1.92825 D1 1.01686 0.00005 0.00583 0.00121 0.00704 1.02390 D2 -1.02492 -0.00002 0.00479 0.00090 0.00569 -1.01924 D3 3.13693 0.00011 0.00588 0.00115 0.00703 -3.13923 D4 3.10892 0.00005 0.00591 0.00083 0.00674 3.11565 D5 1.06713 -0.00002 0.00487 0.00051 0.00539 1.07252 D6 -1.05421 0.00011 0.00596 0.00077 0.00673 -1.04747 D7 -1.07499 0.00005 0.00586 0.00117 0.00703 -1.06796 D8 -3.11678 -0.00003 0.00482 0.00086 0.00568 -3.11110 D9 1.04507 0.00010 0.00592 0.00112 0.00703 1.05210 D10 -1.04767 -0.00005 -0.00218 0.00064 -0.00155 -1.04922 D11 1.05705 -0.00005 -0.00231 0.00062 -0.00169 1.05537 D12 -3.13690 -0.00005 -0.00228 0.00067 -0.00160 -3.13850 D13 -3.13743 -0.00003 -0.00249 0.00056 -0.00193 -3.13935 D14 -1.03270 -0.00003 -0.00261 0.00055 -0.00207 -1.03477 D15 1.05653 -0.00003 -0.00258 0.00060 -0.00198 1.05455 D16 1.04149 0.00005 -0.00160 0.00101 -0.00060 1.04089 D17 -3.13697 0.00005 -0.00173 0.00099 -0.00074 -3.13771 D18 -1.04774 0.00005 -0.00170 0.00104 -0.00065 -1.04839 D19 1.03276 0.00001 0.00207 -0.00233 -0.00025 1.03251 D20 -1.05947 0.00001 0.00220 -0.00256 -0.00036 -1.05984 D21 3.13607 0.00000 0.00207 -0.00237 -0.00031 3.13577 D22 3.11019 0.00001 0.00249 -0.00254 -0.00005 3.11014 D23 1.01795 0.00000 0.00262 -0.00278 -0.00016 1.01779 D24 -1.06968 0.00000 0.00248 -0.00259 -0.00011 -1.06979 D25 -1.06631 -0.00008 0.00156 -0.00299 -0.00143 -1.06774 D26 3.12463 -0.00008 0.00169 -0.00323 -0.00154 3.12310 D27 1.03700 -0.00009 0.00156 -0.00304 -0.00148 1.03551 D28 -1.01899 0.00000 -0.00383 0.00157 -0.00225 -1.02124 D29 1.07333 0.00002 -0.00395 0.00193 -0.00202 1.07131 D30 -3.12195 -0.00001 -0.00400 0.00172 -0.00228 -3.12423 D31 -3.09614 -0.00004 -0.00430 0.00155 -0.00275 -3.09890 D32 -1.00383 -0.00002 -0.00442 0.00190 -0.00251 -1.00634 D33 1.08407 -0.00005 -0.00447 0.00170 -0.00278 1.08130 D34 1.08042 0.00000 -0.00354 0.00217 -0.00136 1.07906 D35 -3.11045 0.00002 -0.00366 0.00253 -0.00112 -3.11157 D36 -1.02254 -0.00001 -0.00371 0.00233 -0.00138 -1.02393 D37 -3.13977 -0.00007 -0.00185 0.00037 -0.00148 -3.14125 D38 -1.10592 0.00013 -0.00033 0.00051 0.00019 -1.10573 D39 1.10839 -0.00009 -0.00233 0.00042 -0.00191 1.10648 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.014603 0.001800 NO RMS Displacement 0.003279 0.001200 NO Predicted change in Energy=-4.011564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710205 0.492128 -0.036488 2 6 0 -0.511072 1.426493 -0.090690 3 1 0 -0.565821 2.053212 0.808666 4 1 0 -0.642743 2.047768 -0.985829 5 6 0 -2.963022 1.326499 0.011340 6 1 0 -2.940086 1.956488 0.901077 7 1 0 -3.017183 1.943239 -0.886305 8 1 0 -3.823496 0.659065 0.053415 9 6 0 -1.726548 -0.385430 -1.268233 10 1 0 -0.800485 -0.954837 -1.300341 11 1 0 -1.807827 0.251828 -2.149343 12 1 0 -2.588578 -1.049070 -1.205194 13 6 0 -1.624121 -0.373402 1.200691 14 1 0 -0.692805 -0.934160 1.166963 15 1 0 -1.644267 0.271573 2.079727 16 1 0 -2.481800 -1.045584 1.209823 17 8 0 0.610076 0.611925 -0.136315 18 1 0 1.415604 1.146461 -0.172139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521149 0.000000 3 H 2.112080 1.097549 0.000000 4 H 2.112046 1.097540 1.796151 0.000000 5 C 1.505993 2.456108 2.628766 2.626455 0.000000 6 H 2.129785 2.676678 2.378030 2.974311 1.090433 7 H 2.129814 2.679668 2.982313 2.378822 1.090444 8 H 2.121780 3.403214 3.623050 3.622942 1.089796 9 C 1.512471 2.479326 3.407018 2.678589 2.469185 10 H 2.125705 2.686587 3.681214 3.023150 3.406108 11 H 2.128716 2.701752 3.679318 2.436511 2.675433 12 H 2.124312 3.418561 4.215605 3.663986 2.695086 13 C 1.512337 2.479146 2.676217 3.406763 2.469185 14 H 2.125486 2.680932 3.011459 3.678167 3.405866 15 H 2.128698 2.707154 2.439852 3.681786 2.670245 16 H 2.124430 3.418517 3.665301 4.215665 2.700872 17 O 2.325515 1.386570 2.086392 2.086354 3.646841 18 H 3.196441 1.948623 2.389607 2.389820 4.386165 6 7 8 9 10 6 H 0.000000 7 H 1.789093 0.000000 8 H 1.783886 1.783905 0.000000 9 C 3.415137 2.689667 2.689779 0.000000 10 H 4.230833 3.672060 3.684553 1.087589 0.000000 11 H 3.673273 2.432833 3.013454 1.090441 1.786501 12 H 3.686911 3.039623 2.454963 1.089718 1.793100 13 C 2.692568 3.415114 2.686909 2.471076 2.696591 14 H 3.671077 4.230610 3.685047 2.701834 2.469740 15 H 2.430494 3.671064 3.000854 3.412807 3.693361 16 H 3.052504 3.689641 2.458303 2.673381 3.022578 17 O 3.935439 3.935974 4.437880 2.781325 2.408191 18 H 4.558506 4.560098 5.266555 3.663500 3.255663 11 12 13 14 15 11 H 0.000000 12 H 1.786988 0.000000 13 C 3.412827 2.678616 0.000000 14 H 3.694283 3.038797 1.087628 0.000000 15 H 4.232278 3.664222 1.090460 1.786675 0.000000 16 H 3.663538 2.417378 1.089736 1.792973 1.786923 17 O 3.166735 3.759361 2.783899 2.405496 3.179426 18 H 3.885899 4.681990 3.665321 3.250779 3.898608 16 17 18 16 H 0.000000 17 O 3.757542 0.000000 18 H 4.680239 0.967412 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385704 0.002104 -0.000054 2 6 0 0.880076 -0.841516 0.001408 3 1 0 0.833030 -1.472188 -0.895617 4 1 0 0.832920 -1.469168 0.900531 5 6 0 -1.574705 -0.922162 0.004768 6 1 0 -1.543695 -1.550369 -0.885984 7 1 0 -1.544858 -1.539591 0.903076 8 1 0 -2.482916 -0.319842 0.000537 9 6 0 -0.413678 0.878313 1.232441 10 1 0 0.468554 1.514290 1.225572 11 1 0 -0.410052 0.238397 2.115366 12 1 0 -1.324059 1.476695 1.207328 13 6 0 -0.416585 0.869382 -1.238617 14 1 0 0.471585 1.497122 -1.244106 15 1 0 -0.426941 0.223082 -2.116850 16 1 0 -1.320948 1.476700 -1.210049 17 8 0 1.939247 0.053319 0.000006 18 1 0 2.782676 -0.420510 0.000528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730607 2.7354801 2.7255741 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0160178948 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006036 -0.001327 -0.000140 Ang= -0.71 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393218145 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0096 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 0.000171066 -0.000058313 -0.000037147 2 6 -0.000093837 -0.000017329 0.000011252 3 1 -0.000010972 0.000007135 0.000022553 4 1 -0.000013228 0.000007194 -0.000025569 5 6 -0.000038555 0.000051787 -0.000019947 6 1 -0.000002965 0.000022501 0.000027224 7 1 0.000001003 0.000019573 -0.000017744 8 1 -0.000009175 -0.000022790 0.000002763 9 6 0.000009603 0.000117201 0.000139047 10 1 0.000052482 -0.000020408 -0.000028602 11 1 -0.000038609 0.000006472 -0.000050764 12 1 -0.000010504 -0.000058545 -0.000003987 13 6 -0.000018098 0.000066719 -0.000071719 14 1 0.000039633 -0.000033630 -0.000005305 15 1 -0.000005173 0.000012930 0.000038432 16 1 -0.000024178 -0.000026177 0.000012838 17 8 -0.000061119 -0.000103618 0.000004758 18 1 0.000052627 0.000029298 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171066 RMS 0.000049191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147665 RMS 0.000031324 Search for a local minimum. Step number 8 out of a maximum of 97 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 6 7 8 DE= -4.24D-06 DEPred=-4.01D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.4270D+00 6.5661D-02 Trust test= 1.06D+00 RLast= 2.19D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00424 0.00591 0.00963 Eigenvalues --- 0.04930 0.05078 0.05220 0.05742 0.05847 Eigenvalues --- 0.05956 0.06002 0.06111 0.06181 0.06567 Eigenvalues --- 0.06614 0.11055 0.13205 0.14655 0.14841 Eigenvalues --- 0.14850 0.15825 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16130 0.16339 0.16395 Eigenvalues --- 0.23490 0.25185 0.30253 0.32986 0.36738 Eigenvalues --- 0.37166 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37265 0.37352 0.37829 Eigenvalues --- 0.43835 0.45768 0.52813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.98852197D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02333 -0.03966 0.00333 0.01300 Iteration 1 RMS(Cart)= 0.00083033 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87456 -0.00015 -0.00014 -0.00036 -0.00049 2.87406 R2 2.84591 0.00008 0.00012 0.00025 0.00038 2.84629 R3 2.85816 -0.00007 -0.00006 -0.00033 -0.00039 2.85777 R4 2.85790 -0.00003 0.00003 -0.00022 -0.00019 2.85771 R5 2.07407 0.00002 0.00001 -0.00003 -0.00002 2.07405 R6 2.07405 0.00003 0.00001 -0.00002 -0.00001 2.07404 R7 2.62024 0.00004 0.00015 0.00013 0.00029 2.62052 R8 2.06062 0.00004 0.00002 0.00008 0.00010 2.06072 R9 2.06064 0.00003 0.00002 0.00006 0.00007 2.06071 R10 2.05942 0.00002 0.00001 0.00007 0.00007 2.05949 R11 2.05524 0.00006 0.00003 0.00014 0.00017 2.05542 R12 2.06063 0.00005 0.00003 0.00011 0.00014 2.06077 R13 2.05927 0.00004 0.00003 0.00011 0.00014 2.05941 R14 2.05532 0.00005 0.00002 0.00013 0.00015 2.05547 R15 2.06067 0.00004 0.00002 0.00009 0.00011 2.06078 R16 2.05930 0.00004 0.00002 0.00010 0.00012 2.05942 R17 1.82814 0.00006 0.00001 0.00010 0.00011 1.82825 A1 1.89294 0.00001 0.00003 0.00005 0.00008 1.89302 A2 1.91335 0.00000 0.00004 -0.00012 -0.00008 1.91328 A3 1.91327 -0.00001 0.00005 -0.00008 -0.00003 1.91325 A4 1.91594 0.00000 -0.00004 0.00004 0.00001 1.91595 A5 1.91607 0.00001 -0.00005 0.00013 0.00008 1.91615 A6 1.91216 0.00000 -0.00004 -0.00002 -0.00006 1.91210 A7 1.85691 0.00002 0.00016 -0.00011 0.00005 1.85696 A8 1.85687 0.00002 0.00013 -0.00008 0.00006 1.85693 A9 1.85222 -0.00012 -0.00002 -0.00046 -0.00048 1.85175 A10 1.91675 0.00000 -0.00002 0.00027 0.00026 1.91701 A11 1.98532 0.00004 -0.00009 0.00014 0.00004 1.98536 A12 1.98527 0.00004 -0.00013 0.00017 0.00005 1.98532 A13 1.90552 0.00001 -0.00001 0.00005 0.00004 1.90556 A14 1.90554 0.00000 -0.00002 0.00004 0.00003 1.90557 A15 1.89521 -0.00002 -0.00003 -0.00006 -0.00009 1.89512 A16 1.92406 0.00000 0.00000 -0.00003 -0.00003 1.92403 A17 1.91658 0.00000 0.00003 -0.00003 0.00000 1.91658 A18 1.91660 0.00001 0.00003 0.00003 0.00006 1.91666 A19 1.89506 0.00002 0.00005 0.00011 0.00016 1.89522 A20 1.89629 0.00003 0.00004 0.00019 0.00023 1.89652 A21 1.89103 0.00003 0.00006 0.00016 0.00022 1.89125 A22 1.92365 -0.00002 -0.00004 -0.00006 -0.00010 1.92355 A23 1.93525 -0.00002 -0.00005 -0.00021 -0.00026 1.93499 A24 1.92163 -0.00003 -0.00004 -0.00018 -0.00022 1.92141 A25 1.89488 0.00000 0.00001 0.00002 0.00003 1.89492 A26 1.89641 0.00002 0.00000 0.00014 0.00013 1.89654 A27 1.89133 0.00002 0.00000 0.00012 0.00012 1.89145 A28 1.92385 0.00000 -0.00001 0.00003 0.00002 1.92388 A29 1.93497 -0.00001 0.00000 -0.00015 -0.00015 1.93482 A30 1.92148 -0.00002 0.00000 -0.00014 -0.00014 1.92134 A31 1.92825 0.00001 -0.00005 -0.00001 -0.00006 1.92819 D1 1.02390 0.00001 0.00019 -0.00019 0.00000 1.02390 D2 -1.01924 -0.00001 0.00007 -0.00041 -0.00034 -1.01958 D3 -3.13923 0.00000 0.00016 -0.00033 -0.00018 -3.13940 D4 3.11565 0.00001 0.00019 -0.00018 0.00001 3.11566 D5 1.07252 -0.00001 0.00007 -0.00040 -0.00033 1.07218 D6 -1.04747 0.00000 0.00016 -0.00032 -0.00017 -1.04764 D7 -1.06796 0.00000 0.00020 -0.00033 -0.00013 -1.06809 D8 -3.11110 -0.00001 0.00008 -0.00055 -0.00047 -3.11157 D9 1.05210 -0.00001 0.00016 -0.00047 -0.00030 1.05179 D10 -1.04922 0.00000 -0.00009 -0.00039 -0.00048 -1.04969 D11 1.05537 0.00000 -0.00010 -0.00037 -0.00047 1.05489 D12 -3.13850 0.00000 -0.00009 -0.00035 -0.00044 -3.13894 D13 -3.13935 0.00000 -0.00014 -0.00030 -0.00043 -3.13979 D14 -1.03477 0.00000 -0.00015 -0.00028 -0.00043 -1.03520 D15 1.05455 0.00000 -0.00015 -0.00026 -0.00040 1.05415 D16 1.04089 -0.00001 -0.00003 -0.00038 -0.00042 1.04048 D17 -3.13771 0.00000 -0.00005 -0.00037 -0.00041 -3.13812 D18 -1.04839 0.00000 -0.00004 -0.00034 -0.00038 -1.04877 D19 1.03251 -0.00002 0.00014 -0.00205 -0.00192 1.03059 D20 -1.05984 -0.00003 0.00014 -0.00216 -0.00202 -1.06186 D21 3.13577 -0.00003 0.00014 -0.00215 -0.00201 3.13375 D22 3.11014 -0.00002 0.00018 -0.00204 -0.00186 3.10827 D23 1.01779 -0.00002 0.00018 -0.00215 -0.00197 1.01582 D24 -1.06979 -0.00002 0.00018 -0.00214 -0.00196 -1.07175 D25 -1.06774 -0.00001 0.00007 -0.00187 -0.00180 -1.06954 D26 3.12310 -0.00001 0.00007 -0.00198 -0.00190 3.12120 D27 1.03551 -0.00001 0.00007 -0.00197 -0.00189 1.03362 D28 -1.02124 0.00000 -0.00031 0.00024 -0.00007 -1.02131 D29 1.07131 0.00001 -0.00032 0.00037 0.00005 1.07137 D30 -3.12423 0.00001 -0.00032 0.00035 0.00003 -3.12420 D31 -3.09890 0.00000 -0.00035 0.00016 -0.00019 -3.09909 D32 -1.00634 0.00000 -0.00036 0.00029 -0.00007 -1.00641 D33 1.08130 0.00000 -0.00036 0.00026 -0.00010 1.08120 D34 1.07906 -0.00001 -0.00025 0.00004 -0.00022 1.07884 D35 -3.11157 -0.00001 -0.00026 0.00016 -0.00009 -3.11166 D36 -1.02393 -0.00001 -0.00026 0.00014 -0.00012 -1.02405 D37 -3.14125 0.00000 -0.00005 0.00108 0.00103 -3.14022 D38 -1.10573 -0.00003 0.00008 0.00072 0.00081 -1.10493 D39 1.10648 0.00003 -0.00014 0.00138 0.00124 1.10772 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003662 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-3.484056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710154 0.492303 -0.036533 2 6 0 -0.511182 1.426445 -0.090810 3 1 0 -0.565845 2.053251 0.808476 4 1 0 -0.642601 2.047442 -0.986172 5 6 0 -2.963160 1.326753 0.011262 6 1 0 -2.940493 1.956499 0.901241 7 1 0 -3.017135 1.943815 -0.886219 8 1 0 -3.823604 0.659192 0.052939 9 6 0 -1.726450 -0.385184 -1.268076 10 1 0 -0.799515 -0.953280 -1.301316 11 1 0 -1.809765 0.251765 -2.149312 12 1 0 -2.587328 -1.050366 -1.204260 13 6 0 -1.623973 -0.373188 1.200543 14 1 0 -0.692656 -0.934089 1.166699 15 1 0 -1.644045 0.271693 2.079724 16 1 0 -2.481671 -1.045443 1.209860 17 8 0 0.609669 0.611196 -0.136142 18 1 0 1.415531 1.145387 -0.171082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520888 0.000000 3 H 2.111881 1.097538 0.000000 4 H 2.111857 1.097534 1.796298 0.000000 5 C 1.506192 2.456126 2.628777 2.626645 0.000000 6 H 2.130029 2.677064 2.378427 2.975047 1.090484 7 H 2.130036 2.679579 2.982078 2.378895 1.090482 8 H 2.121916 3.403158 3.623152 3.622951 1.089835 9 C 1.512266 2.478877 3.406617 2.678035 2.469187 10 H 2.125712 2.685433 3.680360 3.021303 3.406284 11 H 2.128760 2.702521 3.679837 2.437134 2.674697 12 H 2.124347 3.418295 4.215440 3.664142 2.696190 13 C 1.512236 2.478825 2.675996 3.406503 2.469334 14 H 2.125479 2.680743 3.011412 3.677891 3.406116 15 H 2.128751 2.707037 2.439782 3.681832 2.670533 16 H 2.124475 3.418303 3.665161 4.215527 2.701071 17 O 2.325002 1.386720 2.086543 2.086512 3.646760 18 H 3.196018 1.948759 2.389478 2.390394 4.386238 6 7 8 9 10 6 H 0.000000 7 H 1.789147 0.000000 8 H 1.783959 1.784003 0.000000 9 C 3.415159 2.689966 2.689583 0.000000 10 H 4.231058 3.671962 3.684995 1.087680 0.000000 11 H 3.672947 2.432320 3.011886 1.090515 1.786571 12 H 3.687695 3.041546 2.455914 1.089793 1.793076 13 C 2.692628 3.415257 2.687225 2.470774 2.697320 14 H 3.671340 4.230840 3.685355 2.701510 2.470401 15 H 2.430672 3.671264 3.001415 3.412629 3.693943 16 H 3.052445 3.689977 2.458665 2.673287 3.023928 17 O 3.935689 3.936013 4.437563 2.780557 2.406452 18 H 4.558807 4.560421 5.266414 3.663071 3.253961 11 12 13 14 15 11 H 0.000000 12 H 1.786973 0.000000 13 C 3.412714 2.677630 0.000000 14 H 3.694606 3.037227 1.087707 0.000000 15 H 4.232328 3.663628 1.090519 1.786803 0.000000 16 H 3.663092 2.416436 1.089798 1.792997 1.786932 17 O 3.167918 3.757985 2.782965 2.404444 3.178765 18 H 3.887736 4.680990 3.664152 3.249359 3.897496 16 17 18 16 H 0.000000 17 O 3.756668 0.000000 18 H 4.679201 0.967469 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385586 0.002148 -0.000066 2 6 0 0.879526 -0.842003 -0.000843 3 1 0 0.832341 -1.470056 -0.899683 4 1 0 0.832107 -1.472006 0.896614 5 6 0 -1.575311 -0.921523 0.001868 6 1 0 -1.544830 -1.546871 -0.890974 7 1 0 -1.545759 -1.541948 0.898166 8 1 0 -2.483131 -0.318532 -0.000308 9 6 0 -0.413190 0.874634 1.234825 10 1 0 0.470429 1.508867 1.231067 11 1 0 -0.412117 0.232252 2.116055 12 1 0 -1.322214 1.475246 1.210538 13 6 0 -0.415669 0.873095 -1.235948 14 1 0 0.472867 1.500471 -1.239319 15 1 0 -0.426209 0.229518 -2.116249 16 1 0 -1.319712 1.480929 -1.205890 17 8 0 1.938863 0.052870 0.000300 18 1 0 2.782284 -0.421085 -0.001360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736262 2.7360464 2.7260738 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0297014601 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001483 0.000067 0.000245 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393218571 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0096 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 0.000000720 -0.000003466 -0.000016817 2 6 0.000010508 -0.000086613 0.000013550 3 1 0.000007954 0.000023865 0.000009597 4 1 0.000006079 0.000020570 -0.000015571 5 6 -0.000012626 0.000016710 -0.000000741 6 1 0.000008279 -0.000004316 0.000002654 7 1 0.000010424 -0.000004624 0.000000130 8 1 0.000011917 -0.000005152 -0.000002071 9 6 -0.000011674 -0.000005177 -0.000014048 10 1 0.000002997 0.000017786 -0.000007479 11 1 -0.000024154 -0.000001626 -0.000002044 12 1 0.000014166 -0.000013467 0.000006855 13 6 -0.000025723 -0.000010678 0.000020507 14 1 -0.000007827 0.000003537 -0.000002021 15 1 0.000005137 -0.000000351 0.000001314 16 1 -0.000000170 0.000007932 0.000001694 17 8 -0.000008172 0.000046237 0.000000294 18 1 0.000012164 -0.000001168 0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086613 RMS 0.000017135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054940 RMS 0.000011552 Search for a local minimum. Step number 9 out of a maximum of 97 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 6 7 8 9 DE= -4.26D-07 DEPred=-3.48D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.37D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00229 0.00426 0.00486 0.00593 Eigenvalues --- 0.04980 0.05074 0.05207 0.05761 0.05849 Eigenvalues --- 0.05997 0.06051 0.06170 0.06351 0.06561 Eigenvalues --- 0.06613 0.10779 0.13203 0.14662 0.14839 Eigenvalues --- 0.15324 0.15669 0.15943 0.16000 0.16000 Eigenvalues --- 0.16003 0.16036 0.16130 0.16334 0.16597 Eigenvalues --- 0.24906 0.28992 0.31607 0.34549 0.36991 Eigenvalues --- 0.37196 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37268 0.37331 0.37355 0.40440 Eigenvalues --- 0.44378 0.46223 0.53806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.40539175D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32518 -0.13906 -0.10626 -0.06705 -0.01281 Iteration 1 RMS(Cart)= 0.00120642 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87406 0.00002 0.00000 0.00001 0.00000 2.87407 R2 2.84629 -0.00001 0.00007 0.00000 0.00007 2.84636 R3 2.85777 0.00002 -0.00017 0.00003 -0.00014 2.85763 R4 2.85771 0.00002 -0.00017 0.00005 -0.00011 2.85760 R5 2.07405 0.00002 -0.00005 0.00010 0.00005 2.07409 R6 2.07404 0.00002 -0.00005 0.00011 0.00006 2.07410 R7 2.62052 -0.00002 0.00020 -0.00014 0.00006 2.62059 R8 2.06072 0.00000 0.00007 0.00000 0.00007 2.06079 R9 2.06071 0.00000 0.00006 -0.00002 0.00005 2.06076 R10 2.05949 -0.00001 0.00009 -0.00004 0.00005 2.05954 R11 2.05542 -0.00001 0.00010 0.00000 0.00010 2.05551 R12 2.06077 0.00000 0.00009 0.00001 0.00010 2.06087 R13 2.05941 0.00000 0.00011 -0.00002 0.00009 2.05950 R14 2.05547 -0.00001 0.00010 -0.00003 0.00007 2.05554 R15 2.06078 0.00000 0.00008 0.00000 0.00008 2.06087 R16 2.05942 0.00000 0.00010 -0.00003 0.00008 2.05949 R17 1.82825 0.00001 -0.00010 0.00014 0.00004 1.82829 A1 1.89302 0.00000 -0.00001 -0.00010 -0.00011 1.89291 A2 1.91328 0.00001 0.00004 0.00004 0.00008 1.91336 A3 1.91325 0.00000 0.00006 0.00000 0.00006 1.91330 A4 1.91595 0.00000 -0.00007 0.00002 -0.00005 1.91590 A5 1.91615 -0.00001 0.00002 -0.00010 -0.00009 1.91606 A6 1.91210 0.00000 -0.00003 0.00014 0.00011 1.91221 A7 1.85696 0.00000 -0.00004 0.00011 0.00007 1.85702 A8 1.85693 0.00000 -0.00004 0.00006 0.00002 1.85695 A9 1.85175 0.00005 -0.00002 0.00014 0.00011 1.85186 A10 1.91701 0.00000 0.00016 -0.00016 0.00001 1.91701 A11 1.98536 -0.00002 -0.00004 -0.00004 -0.00008 1.98528 A12 1.98532 -0.00002 -0.00003 -0.00007 -0.00010 1.98521 A13 1.90556 -0.00001 0.00001 -0.00003 -0.00002 1.90554 A14 1.90557 -0.00001 0.00001 -0.00006 -0.00005 1.90552 A15 1.89512 -0.00001 0.00000 -0.00014 -0.00013 1.89498 A16 1.92403 0.00001 -0.00001 0.00007 0.00006 1.92409 A17 1.91658 0.00001 -0.00002 0.00008 0.00005 1.91664 A18 1.91666 0.00001 0.00001 0.00008 0.00009 1.91675 A19 1.89522 0.00000 0.00013 -0.00009 0.00004 1.89527 A20 1.89652 0.00000 0.00010 0.00007 0.00016 1.89669 A21 1.89125 0.00000 0.00011 0.00007 0.00018 1.89143 A22 1.92355 0.00000 -0.00004 0.00003 -0.00001 1.92353 A23 1.93499 0.00000 -0.00015 -0.00004 -0.00019 1.93480 A24 1.92141 0.00000 -0.00013 -0.00003 -0.00017 1.92124 A25 1.89492 0.00000 0.00004 -0.00002 0.00002 1.89494 A26 1.89654 0.00000 0.00006 0.00005 0.00010 1.89665 A27 1.89145 0.00000 0.00009 -0.00001 0.00008 1.89153 A28 1.92388 0.00000 0.00004 -0.00003 0.00001 1.92389 A29 1.93482 0.00000 -0.00012 0.00002 -0.00009 1.93472 A30 1.92134 0.00000 -0.00011 -0.00001 -0.00012 1.92122 A31 1.92819 0.00001 -0.00012 0.00017 0.00005 1.92824 D1 1.02390 -0.00001 0.00001 -0.00049 -0.00048 1.02341 D2 -1.01958 0.00000 -0.00014 -0.00039 -0.00053 -1.02012 D3 -3.13940 -0.00001 -0.00007 -0.00041 -0.00048 -3.13989 D4 3.11566 -0.00001 -0.00006 -0.00050 -0.00056 3.11510 D5 1.07218 0.00000 -0.00021 -0.00040 -0.00061 1.07157 D6 -1.04764 -0.00001 -0.00014 -0.00042 -0.00056 -1.04820 D7 -1.06809 0.00000 -0.00004 -0.00031 -0.00035 -1.06844 D8 -3.11157 0.00001 -0.00019 -0.00021 -0.00040 -3.11196 D9 1.05179 0.00000 -0.00012 -0.00023 -0.00034 1.05145 D10 -1.04969 0.00000 0.00004 -0.00090 -0.00087 -1.05056 D11 1.05489 0.00000 0.00004 -0.00088 -0.00084 1.05405 D12 -3.13894 0.00000 0.00006 -0.00090 -0.00084 -3.13979 D13 -3.13979 0.00000 0.00004 -0.00091 -0.00087 -3.14066 D14 -1.03520 0.00000 0.00004 -0.00088 -0.00084 -1.03604 D15 1.05415 0.00000 0.00006 -0.00090 -0.00084 1.05330 D16 1.04048 0.00000 0.00011 -0.00102 -0.00091 1.03956 D17 -3.13812 0.00000 0.00011 -0.00100 -0.00089 -3.13901 D18 -1.04877 0.00000 0.00013 -0.00102 -0.00089 -1.04966 D19 1.03059 -0.00001 -0.00111 -0.00164 -0.00274 1.02785 D20 -1.06186 -0.00001 -0.00119 -0.00166 -0.00284 -1.06470 D21 3.13375 -0.00001 -0.00115 -0.00170 -0.00284 3.13091 D22 3.10827 -0.00001 -0.00114 -0.00172 -0.00286 3.10542 D23 1.01582 -0.00001 -0.00122 -0.00174 -0.00296 1.01287 D24 -1.07175 -0.00001 -0.00118 -0.00178 -0.00296 -1.07471 D25 -1.06954 -0.00002 -0.00118 -0.00175 -0.00293 -1.07247 D26 3.12120 -0.00002 -0.00126 -0.00177 -0.00303 3.11816 D27 1.03362 -0.00002 -0.00122 -0.00181 -0.00303 1.03059 D28 -1.02131 -0.00001 0.00036 -0.00095 -0.00059 -1.02190 D29 1.07137 -0.00001 0.00047 -0.00097 -0.00050 1.07087 D30 -3.12420 -0.00001 0.00043 -0.00096 -0.00054 -3.12474 D31 -3.09909 0.00000 0.00033 -0.00077 -0.00044 -3.09953 D32 -1.00641 0.00000 0.00044 -0.00079 -0.00035 -1.00676 D33 1.08120 0.00000 0.00039 -0.00078 -0.00039 1.08081 D34 1.07884 0.00000 0.00042 -0.00081 -0.00039 1.07845 D35 -3.11166 0.00000 0.00053 -0.00083 -0.00030 -3.11196 D36 -1.02405 0.00000 0.00049 -0.00082 -0.00034 -1.02439 D37 -3.14022 0.00000 0.00047 0.00149 0.00196 -3.13826 D38 -1.10493 0.00002 0.00039 0.00169 0.00208 -1.10285 D39 1.10772 -0.00002 0.00055 0.00137 0.00192 1.10964 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006224 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-2.224020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710112 0.492247 -0.036668 2 6 0 -0.511085 1.426314 -0.091064 3 1 0 -0.565856 2.053539 0.807955 4 1 0 -0.642239 2.046945 -0.986758 5 6 0 -2.963002 1.326931 0.011200 6 1 0 -2.940548 1.956071 0.901659 7 1 0 -3.016457 1.944598 -0.885928 8 1 0 -3.823527 0.659380 0.052092 9 6 0 -1.726720 -0.385205 -1.268142 10 1 0 -0.798605 -0.951370 -1.303077 11 1 0 -1.813058 0.251462 -2.149355 12 1 0 -2.585995 -1.052398 -1.202939 13 6 0 -1.624068 -0.373088 1.200453 14 1 0 -0.693052 -0.934555 1.166436 15 1 0 -1.643602 0.271854 2.079655 16 1 0 -2.482122 -1.044948 1.210156 17 8 0 0.609859 0.611105 -0.135825 18 1 0 1.415811 1.145311 -0.169028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520890 0.000000 3 H 2.111952 1.097563 0.000000 4 H 2.111897 1.097566 1.796349 0.000000 5 C 1.506228 2.456060 2.628514 2.626839 0.000000 6 H 2.130073 2.677392 2.378537 2.976004 1.090522 7 H 2.130048 2.679051 2.981032 2.378562 1.090508 8 H 2.121871 3.403080 3.623179 3.622864 1.089863 9 C 1.512192 2.478887 3.406648 2.677803 2.469113 10 H 2.125715 2.684218 3.679689 3.019007 3.406258 11 H 2.128854 2.704066 3.680853 2.438485 2.673387 12 H 2.124450 3.418411 4.215626 3.664813 2.697680 13 C 1.512176 2.478830 2.676264 3.406529 2.469237 14 H 2.125472 2.681067 3.012208 3.678066 3.406106 15 H 2.128807 2.706916 2.439910 3.681924 2.670675 16 H 2.124509 3.418376 3.665305 4.215614 2.700843 17 O 2.325129 1.386754 2.086539 2.086497 3.646829 18 H 3.196154 1.948838 2.388803 2.391065 4.386282 6 7 8 9 10 6 H 0.000000 7 H 1.789234 0.000000 8 H 1.784047 1.784104 0.000000 9 C 3.415111 2.690258 2.689010 0.000000 10 H 4.231074 3.671445 3.685261 1.087732 0.000000 11 H 3.672276 2.431281 3.009111 1.090566 1.786647 12 H 3.688621 3.044302 2.456985 1.089840 1.793041 13 C 2.692096 3.415172 2.687442 2.470758 2.698789 14 H 3.671112 4.230830 3.685412 2.701374 2.471824 15 H 2.430294 3.671169 3.002209 3.412679 3.695020 16 H 3.051465 3.690049 2.458702 2.673547 3.026438 17 O 3.935822 3.935864 4.437630 2.781074 2.405738 18 H 4.558680 4.560461 5.266468 3.664154 3.253579 11 12 13 14 15 11 H 0.000000 12 H 1.786949 0.000000 13 C 3.412769 2.676389 0.000000 14 H 3.695337 3.034971 1.087746 0.000000 15 H 4.232452 3.662945 1.090563 1.786879 0.000000 16 H 3.662600 2.415341 1.089838 1.793005 1.786928 17 O 3.170832 3.757586 2.782931 2.404689 3.178291 18 H 3.891819 4.681169 3.663588 3.249094 3.896089 16 17 18 16 H 0.000000 17 O 3.756930 0.000000 18 H 4.679024 0.967490 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385563 0.002192 -0.000073 2 6 0 0.879619 -0.841856 0.001929 3 1 0 0.832652 -1.472759 -0.894955 4 1 0 0.832192 -1.469048 0.901390 5 6 0 -1.575141 -0.921719 0.003917 6 1 0 -1.544656 -1.548887 -0.887694 7 1 0 -1.545303 -1.540286 0.901520 8 1 0 -2.483019 -0.318769 0.000625 9 6 0 -0.413867 0.877950 1.232393 10 1 0 0.471128 1.510351 1.228830 11 1 0 -0.416084 0.238011 2.115460 12 1 0 -1.321504 1.480598 1.204758 13 6 0 -0.415415 0.869632 -1.238351 14 1 0 0.472775 1.497557 -1.242961 15 1 0 -0.425138 0.223658 -2.116958 16 1 0 -1.319821 1.477106 -1.210580 17 8 0 1.939011 0.053004 0.000401 18 1 0 2.782458 -0.420948 -0.001462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735912 2.7358922 2.7259448 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0257849743 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001359 0.000137 -0.000036 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393218863 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0096 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 -0.000028443 0.000049016 -0.000001419 2 6 0.000058395 -0.000063050 0.000002798 3 1 -0.000003236 0.000010562 -0.000007739 4 1 -0.000001823 0.000008453 0.000000612 5 6 -0.000018722 0.000008066 0.000007435 6 1 0.000004111 -0.000018272 -0.000021515 7 1 0.000001905 -0.000014342 0.000018426 8 1 0.000017821 0.000017725 -0.000005111 9 6 0.000000672 -0.000063770 -0.000083523 10 1 -0.000018285 0.000031919 0.000008507 11 1 -0.000004630 -0.000003708 0.000035871 12 1 0.000027386 0.000019930 0.000016968 13 6 -0.000007661 -0.000061019 0.000061008 14 1 -0.000026561 0.000020670 0.000001099 15 1 0.000015504 -0.000009230 -0.000028855 16 1 0.000016604 0.000028741 -0.000008252 17 8 -0.000021322 0.000045531 -0.000001986 18 1 -0.000011715 -0.000007222 0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083523 RMS 0.000027988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049650 RMS 0.000013911 Search for a local minimum. Step number 10 out of a maximum of 97 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 6 7 8 9 10 DE= -2.92D-07 DEPred=-2.22D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.96D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00230 0.00348 0.00485 0.00600 Eigenvalues --- 0.05046 0.05070 0.05352 0.05759 0.05850 Eigenvalues --- 0.05998 0.06082 0.06176 0.06320 0.06568 Eigenvalues --- 0.06615 0.11105 0.13205 0.14668 0.14843 Eigenvalues --- 0.15199 0.15884 0.15995 0.16000 0.16000 Eigenvalues --- 0.16013 0.16123 0.16276 0.16437 0.17205 Eigenvalues --- 0.24933 0.28724 0.31451 0.34278 0.36892 Eigenvalues --- 0.37217 0.37227 0.37230 0.37230 0.37231 Eigenvalues --- 0.37242 0.37252 0.37338 0.37394 0.42465 Eigenvalues --- 0.46569 0.47465 0.56756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.30580646D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77437 -0.82501 -0.06025 0.08125 0.02964 Iteration 1 RMS(Cart)= 0.00139439 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87407 0.00001 0.00003 0.00001 0.00004 2.87410 R2 2.84636 -0.00001 -0.00001 0.00008 0.00006 2.84642 R3 2.85763 0.00003 -0.00003 0.00004 0.00001 2.85764 R4 2.85760 0.00003 -0.00004 0.00007 0.00002 2.85762 R5 2.07409 0.00000 0.00006 -0.00002 0.00004 2.07413 R6 2.07410 0.00000 0.00006 0.00000 0.00006 2.07416 R7 2.62059 -0.00005 -0.00011 0.00000 -0.00011 2.62048 R8 2.06079 -0.00003 0.00002 -0.00005 -0.00003 2.06076 R9 2.06076 -0.00002 0.00000 -0.00003 -0.00002 2.06074 R10 2.05954 -0.00002 0.00000 -0.00002 -0.00002 2.05952 R11 2.05551 -0.00003 0.00003 -0.00003 0.00000 2.05551 R12 2.06087 -0.00003 0.00003 -0.00005 -0.00002 2.06085 R13 2.05950 -0.00003 0.00001 -0.00004 -0.00002 2.05948 R14 2.05554 -0.00003 0.00001 -0.00004 -0.00003 2.05551 R15 2.06087 -0.00003 0.00002 -0.00005 -0.00002 2.06084 R16 2.05949 -0.00003 0.00001 -0.00003 -0.00002 2.05947 R17 1.82829 -0.00001 0.00009 -0.00014 -0.00005 1.82824 A1 1.89291 0.00000 -0.00009 0.00010 0.00001 1.89292 A2 1.91336 0.00000 0.00001 -0.00010 -0.00009 1.91327 A3 1.91330 0.00000 -0.00002 0.00006 0.00004 1.91335 A4 1.91590 0.00000 0.00002 0.00002 0.00004 1.91594 A5 1.91606 0.00000 -0.00004 0.00003 -0.00001 1.91605 A6 1.91221 0.00000 0.00012 -0.00012 0.00000 1.91221 A7 1.85702 0.00000 -0.00002 0.00003 0.00001 1.85703 A8 1.85695 0.00000 -0.00004 -0.00001 -0.00004 1.85691 A9 1.85186 0.00002 0.00006 0.00000 0.00005 1.85191 A10 1.91701 -0.00001 -0.00004 -0.00005 -0.00009 1.91692 A11 1.98528 0.00000 0.00001 0.00005 0.00007 1.98535 A12 1.98521 0.00000 0.00002 -0.00002 0.00000 1.98522 A13 1.90554 -0.00001 -0.00001 -0.00002 -0.00003 1.90550 A14 1.90552 0.00000 -0.00003 0.00002 -0.00001 1.90551 A15 1.89498 0.00001 -0.00010 0.00010 0.00000 1.89498 A16 1.92409 0.00000 0.00004 -0.00002 0.00002 1.92411 A17 1.91664 0.00000 0.00004 -0.00001 0.00003 1.91666 A18 1.91675 0.00000 0.00006 -0.00006 -0.00001 1.91674 A19 1.89527 -0.00002 -0.00005 -0.00006 -0.00010 1.89516 A20 1.89669 -0.00002 0.00008 -0.00016 -0.00008 1.89661 A21 1.89143 -0.00002 0.00007 -0.00004 0.00003 1.89145 A22 1.92353 0.00002 0.00002 0.00008 0.00011 1.92364 A23 1.93480 0.00002 -0.00007 0.00006 0.00000 1.93479 A24 1.92124 0.00002 -0.00006 0.00010 0.00004 1.92129 A25 1.89494 0.00000 -0.00001 0.00005 0.00004 1.89498 A26 1.89665 -0.00001 0.00007 -0.00013 -0.00006 1.89659 A27 1.89153 -0.00002 0.00003 -0.00007 -0.00004 1.89149 A28 1.92389 0.00000 -0.00001 -0.00003 -0.00004 1.92385 A29 1.93472 0.00001 -0.00003 0.00008 0.00005 1.93478 A30 1.92122 0.00001 -0.00005 0.00009 0.00004 1.92126 A31 1.92824 0.00000 0.00013 -0.00010 0.00003 1.92826 D1 1.02341 -0.00001 -0.00056 -0.00032 -0.00088 1.02253 D2 -1.02012 0.00000 -0.00049 -0.00027 -0.00076 -1.02088 D3 -3.13989 0.00000 -0.00053 -0.00025 -0.00077 -3.14066 D4 3.11510 -0.00001 -0.00059 -0.00029 -0.00088 3.11422 D5 1.07157 0.00000 -0.00052 -0.00024 -0.00076 1.07081 D6 -1.04820 0.00000 -0.00055 -0.00021 -0.00076 -1.04897 D7 -1.06844 -0.00001 -0.00045 -0.00045 -0.00090 -1.06934 D8 -3.11196 0.00000 -0.00038 -0.00040 -0.00078 -3.11275 D9 1.05145 0.00000 -0.00041 -0.00038 -0.00079 1.05066 D10 -1.05056 0.00000 -0.00067 -0.00045 -0.00113 -1.05169 D11 1.05405 0.00000 -0.00065 -0.00048 -0.00113 1.05292 D12 -3.13979 0.00000 -0.00066 -0.00048 -0.00114 -3.14093 D13 -3.14066 0.00000 -0.00064 -0.00041 -0.00105 3.14148 D14 -1.03604 0.00000 -0.00062 -0.00044 -0.00106 -1.03710 D15 1.05330 0.00000 -0.00063 -0.00044 -0.00107 1.05224 D16 1.03956 0.00000 -0.00078 -0.00030 -0.00107 1.03849 D17 -3.13901 0.00000 -0.00075 -0.00033 -0.00108 -3.14008 D18 -1.04966 0.00000 -0.00076 -0.00033 -0.00109 -1.05075 D19 1.02785 -0.00001 -0.00186 -0.00087 -0.00273 1.02512 D20 -1.06470 -0.00001 -0.00191 -0.00084 -0.00276 -1.06746 D21 3.13091 -0.00001 -0.00193 -0.00085 -0.00278 3.12814 D22 3.10542 -0.00001 -0.00195 -0.00079 -0.00274 3.10268 D23 1.01287 0.00000 -0.00200 -0.00076 -0.00277 1.01010 D24 -1.07471 0.00000 -0.00202 -0.00077 -0.00279 -1.07749 D25 -1.07247 -0.00001 -0.00191 -0.00082 -0.00273 -1.07520 D26 3.11816 -0.00001 -0.00197 -0.00079 -0.00276 3.11541 D27 1.03059 -0.00001 -0.00198 -0.00080 -0.00278 1.02781 D28 -1.02190 0.00000 -0.00046 -0.00075 -0.00120 -1.02310 D29 1.07087 -0.00001 -0.00043 -0.00083 -0.00126 1.06961 D30 -3.12474 0.00000 -0.00043 -0.00083 -0.00126 -3.12601 D31 -3.09953 0.00000 -0.00031 -0.00092 -0.00124 -3.10077 D32 -1.00676 -0.00001 -0.00028 -0.00101 -0.00129 -1.00805 D33 1.08081 0.00000 -0.00029 -0.00101 -0.00130 1.07951 D34 1.07845 0.00000 -0.00039 -0.00090 -0.00128 1.07717 D35 -3.11196 -0.00001 -0.00036 -0.00098 -0.00134 -3.11330 D36 -1.02439 -0.00001 -0.00036 -0.00098 -0.00134 -1.02573 D37 -3.13826 0.00000 0.00145 0.00157 0.00302 -3.13524 D38 -1.10285 0.00001 0.00147 0.00163 0.00310 -1.09975 D39 1.10964 0.00000 0.00144 0.00159 0.00303 1.11268 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005883 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-1.209895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710133 0.492238 -0.036842 2 6 0 -0.511008 1.426196 -0.091528 3 1 0 -0.566060 2.054139 0.806996 4 1 0 -0.641900 2.046220 -0.987721 5 6 0 -2.962971 1.327052 0.011182 6 1 0 -2.940806 1.955405 0.902186 7 1 0 -3.015941 1.945484 -0.885431 8 1 0 -3.823587 0.659577 0.051105 9 6 0 -1.726931 -0.385263 -1.268282 10 1 0 -0.797621 -0.949369 -1.304695 11 1 0 -1.816172 0.251266 -2.149292 12 1 0 -2.584602 -1.054354 -1.201619 13 6 0 -1.623997 -0.373059 1.200315 14 1 0 -0.693655 -0.935568 1.165609 15 1 0 -1.642022 0.272050 2.079411 16 1 0 -2.482821 -1.043900 1.210819 17 8 0 0.609890 0.610972 -0.135396 18 1 0 1.415957 1.145107 -0.165994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520910 0.000000 3 H 2.111990 1.097583 0.000000 4 H 2.111907 1.097599 1.796336 0.000000 5 C 1.506262 2.456115 2.628147 2.627238 0.000000 6 H 2.130067 2.677956 2.378703 2.977409 1.090507 7 H 2.130061 2.678550 2.979603 2.378378 1.090495 8 H 2.121892 3.403120 3.623211 3.622854 1.089852 9 C 1.512196 2.478831 3.406624 2.677334 2.469180 10 H 2.125644 2.682765 3.678848 3.016335 3.406225 11 H 2.128792 2.705236 3.681409 2.439266 2.672099 12 H 2.124464 3.418365 4.215658 3.665160 2.699101 13 C 1.512188 2.478894 2.676792 3.406600 2.469264 14 H 2.125499 2.681731 3.013840 3.678392 3.406163 15 H 2.128767 2.706329 2.439789 3.681741 2.671237 16 H 2.124482 3.418410 3.665364 4.215615 2.700201 17 O 2.325149 1.386696 2.086550 2.086474 3.646860 18 H 3.196148 1.948782 2.387769 2.392073 4.386286 6 7 8 9 10 6 H 0.000000 7 H 1.789223 0.000000 8 H 1.784044 1.784082 0.000000 9 C 3.415136 2.690819 2.688576 0.000000 10 H 4.230990 3.671090 3.685563 1.087731 0.000000 11 H 3.671568 2.430466 3.006357 1.090556 1.786705 12 H 3.689380 3.047139 2.458040 1.089828 1.793027 13 C 2.691582 3.415184 2.687977 2.470772 2.700019 14 H 3.671077 4.230868 3.685524 2.700800 2.472529 15 H 2.430305 3.671284 3.003903 3.412671 3.695545 16 H 3.049728 3.689837 2.458542 2.674157 3.029298 17 O 3.935927 3.935750 4.437664 2.781483 2.404789 18 H 4.558396 4.560693 5.266469 3.665354 3.253213 11 12 13 14 15 11 H 0.000000 12 H 1.786956 0.000000 13 C 3.412708 2.675109 0.000000 14 H 3.695563 3.032088 1.087731 0.000000 15 H 4.232338 3.662371 1.090551 1.786834 0.000000 16 H 3.662270 2.414607 1.089825 1.793013 1.786931 17 O 3.173474 3.756982 2.782569 2.404918 3.176687 18 H 3.896034 4.681305 3.662369 3.248513 3.892982 16 17 18 16 H 0.000000 17 O 3.757094 0.000000 18 H 4.678444 0.967461 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385576 0.002205 -0.000087 2 6 0 0.879647 -0.841816 0.002877 3 1 0 0.832782 -1.473640 -0.893388 4 1 0 0.832057 -1.468192 0.902939 5 6 0 -1.575167 -0.921745 0.003468 6 1 0 -1.544743 -1.548339 -0.888529 7 1 0 -1.545210 -1.540854 0.900678 8 1 0 -2.483044 -0.318811 0.000664 9 6 0 -0.414498 0.878260 1.232158 10 1 0 0.471949 1.508631 1.230236 11 1 0 -0.420020 0.238431 2.115278 12 1 0 -1.320681 1.482973 1.202515 13 6 0 -0.414782 0.869356 -1.238598 14 1 0 0.472736 1.498208 -1.242271 15 1 0 -0.422685 0.223143 -2.117032 16 1 0 -1.319883 1.475829 -1.212081 17 8 0 1.939018 0.052976 0.000690 18 1 0 2.782433 -0.420962 -0.003349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735666 2.7358633 2.7259046 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0255822682 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000183 0.000017 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219040 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0096 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 -0.000030560 0.000049272 0.000006018 2 6 0.000016036 -0.000013364 0.000005058 3 1 0.000001425 -0.000002084 -0.000015412 4 1 -0.000001103 -0.000003829 0.000009510 5 6 0.000002941 -0.000009706 0.000009095 6 1 0.000002263 -0.000012152 -0.000014902 7 1 0.000001620 -0.000009666 0.000011946 8 1 0.000012490 0.000011721 -0.000004707 9 6 -0.000000843 -0.000050236 -0.000072852 10 1 -0.000018737 0.000019694 0.000009023 11 1 0.000004469 -0.000007171 0.000024801 12 1 0.000016943 0.000020841 0.000008838 13 6 -0.000003896 -0.000042371 0.000048805 14 1 -0.000020642 0.000017217 0.000000869 15 1 0.000012000 -0.000009281 -0.000018296 16 1 0.000012478 0.000022698 -0.000006700 17 8 -0.000018558 0.000011132 -0.000006739 18 1 0.000011675 0.000007285 0.000005644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072852 RMS 0.000020364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034398 RMS 0.000010715 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 7 8 9 10 11 DE= -1.77D-07 DEPred=-1.21D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00230 0.00359 0.00571 0.00600 Eigenvalues --- 0.05065 0.05078 0.05288 0.05762 0.05851 Eigenvalues --- 0.06001 0.06053 0.06179 0.06259 0.06567 Eigenvalues --- 0.06617 0.11064 0.13208 0.14669 0.14850 Eigenvalues --- 0.15059 0.15905 0.15997 0.16000 0.16004 Eigenvalues --- 0.16047 0.16125 0.16261 0.16500 0.16851 Eigenvalues --- 0.24998 0.29231 0.31681 0.34098 0.36765 Eigenvalues --- 0.37213 0.37227 0.37230 0.37230 0.37231 Eigenvalues --- 0.37247 0.37253 0.37347 0.37397 0.41510 Eigenvalues --- 0.44992 0.47793 0.56760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73750709D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59032 -0.71591 -0.00924 0.13751 -0.00268 Iteration 1 RMS(Cart)= 0.00091244 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87410 0.00001 0.00009 -0.00009 -0.00001 2.87410 R2 2.84642 -0.00003 -0.00002 -0.00006 -0.00007 2.84635 R3 2.85764 0.00003 0.00007 0.00005 0.00013 2.85776 R4 2.85762 0.00003 0.00005 0.00005 0.00010 2.85772 R5 2.07413 -0.00001 0.00002 -0.00003 -0.00002 2.07412 R6 2.07416 -0.00001 0.00003 -0.00002 0.00001 2.07417 R7 2.62048 -0.00002 -0.00011 0.00003 -0.00007 2.62040 R8 2.06076 -0.00002 -0.00004 0.00000 -0.00004 2.06072 R9 2.06074 -0.00002 -0.00003 0.00000 -0.00003 2.06071 R10 2.05952 -0.00002 -0.00003 -0.00001 -0.00004 2.05948 R11 2.05551 -0.00003 -0.00003 -0.00001 -0.00005 2.05546 R12 2.06085 -0.00002 -0.00004 -0.00001 -0.00005 2.06080 R13 2.05948 -0.00003 -0.00004 -0.00002 -0.00006 2.05942 R14 2.05551 -0.00003 -0.00005 -0.00002 -0.00006 2.05545 R15 2.06084 -0.00002 -0.00004 -0.00001 -0.00004 2.06080 R16 2.05947 -0.00002 -0.00004 -0.00002 -0.00006 2.05941 R17 1.82824 0.00001 -0.00005 0.00009 0.00003 1.82827 A1 1.89292 0.00000 0.00001 -0.00001 0.00001 1.89293 A2 1.91327 0.00000 -0.00005 0.00001 -0.00004 1.91322 A3 1.91335 0.00000 0.00002 0.00002 0.00004 1.91339 A4 1.91594 0.00000 0.00003 -0.00001 0.00002 1.91597 A5 1.91605 0.00000 -0.00001 -0.00003 -0.00004 1.91600 A6 1.91221 0.00000 -0.00001 0.00002 0.00002 1.91222 A7 1.85703 0.00000 -0.00001 0.00004 0.00003 1.85706 A8 1.85691 -0.00001 -0.00003 0.00000 -0.00003 1.85687 A9 1.85191 0.00002 0.00008 -0.00003 0.00006 1.85197 A10 1.91692 0.00000 -0.00009 0.00001 -0.00008 1.91684 A11 1.98535 -0.00001 0.00004 -0.00001 0.00003 1.98538 A12 1.98522 0.00000 0.00000 0.00000 0.00000 1.98521 A13 1.90550 0.00000 -0.00002 0.00001 -0.00002 1.90549 A14 1.90551 0.00000 0.00000 -0.00002 -0.00002 1.90549 A15 1.89498 0.00000 0.00003 -0.00003 0.00000 1.89498 A16 1.92411 0.00000 0.00001 0.00001 0.00001 1.92412 A17 1.91666 0.00000 0.00001 0.00003 0.00004 1.91670 A18 1.91674 0.00000 -0.00002 0.00000 -0.00002 1.91672 A19 1.89516 -0.00001 -0.00008 -0.00002 -0.00011 1.89506 A20 1.89661 -0.00001 -0.00010 0.00005 -0.00005 1.89656 A21 1.89145 -0.00001 -0.00003 -0.00002 -0.00005 1.89140 A22 1.92364 0.00001 0.00008 -0.00001 0.00007 1.92371 A23 1.93479 0.00001 0.00005 0.00000 0.00006 1.93485 A24 1.92129 0.00001 0.00007 0.00000 0.00007 1.92136 A25 1.89498 0.00000 0.00002 -0.00002 -0.00001 1.89497 A26 1.89659 0.00000 -0.00006 0.00004 -0.00002 1.89656 A27 1.89149 -0.00001 -0.00005 -0.00004 -0.00009 1.89140 A28 1.92385 0.00000 -0.00003 -0.00003 -0.00006 1.92379 A29 1.93478 0.00001 0.00006 0.00004 0.00010 1.93487 A30 1.92126 0.00001 0.00006 0.00002 0.00007 1.92133 A31 1.92826 0.00000 0.00001 0.00001 0.00003 1.92829 D1 1.02253 0.00000 -0.00044 0.00002 -0.00042 1.02211 D2 -1.02088 0.00000 -0.00032 -0.00001 -0.00033 -1.02121 D3 -3.14066 0.00000 -0.00035 0.00001 -0.00034 -3.14100 D4 3.11422 0.00000 -0.00043 0.00001 -0.00042 3.11380 D5 1.07081 0.00000 -0.00031 -0.00001 -0.00032 1.07049 D6 -1.04897 0.00000 -0.00034 0.00000 -0.00033 -1.04930 D7 -1.06934 0.00000 -0.00045 0.00006 -0.00040 -1.06973 D8 -3.11275 0.00000 -0.00033 0.00003 -0.00030 -3.11305 D9 1.05066 0.00000 -0.00036 0.00005 -0.00031 1.05035 D10 -1.05169 0.00000 -0.00050 -0.00037 -0.00087 -1.05256 D11 1.05292 0.00000 -0.00050 -0.00037 -0.00087 1.05205 D12 -3.14093 0.00000 -0.00051 -0.00040 -0.00091 3.14135 D13 3.14148 0.00000 -0.00046 -0.00037 -0.00083 3.14064 D14 -1.03710 0.00000 -0.00046 -0.00037 -0.00084 -1.03793 D15 1.05224 0.00000 -0.00048 -0.00040 -0.00087 1.05137 D16 1.03849 0.00000 -0.00046 -0.00038 -0.00084 1.03765 D17 -3.14008 0.00000 -0.00047 -0.00038 -0.00085 -3.14093 D18 -1.05075 0.00000 -0.00048 -0.00040 -0.00088 -1.05163 D19 1.02512 0.00000 -0.00101 -0.00007 -0.00107 1.02405 D20 -1.06746 0.00000 -0.00100 -0.00007 -0.00107 -1.06853 D21 3.12814 0.00000 -0.00101 -0.00009 -0.00110 3.12704 D22 3.10268 0.00000 -0.00101 -0.00007 -0.00108 3.10160 D23 1.01010 0.00000 -0.00100 -0.00008 -0.00108 1.00902 D24 -1.07749 0.00000 -0.00101 -0.00010 -0.00111 -1.07860 D25 -1.07520 0.00000 -0.00100 -0.00010 -0.00111 -1.07631 D26 3.11541 0.00000 -0.00099 -0.00011 -0.00110 3.11431 D27 1.02781 0.00000 -0.00101 -0.00013 -0.00113 1.02668 D28 -1.02310 0.00000 -0.00063 -0.00051 -0.00115 -1.02425 D29 1.06961 0.00000 -0.00069 -0.00054 -0.00123 1.06838 D30 -3.12601 0.00000 -0.00069 -0.00052 -0.00121 -3.12721 D31 -3.10077 0.00000 -0.00066 -0.00049 -0.00115 -3.10192 D32 -1.00805 0.00000 -0.00072 -0.00052 -0.00124 -1.00929 D33 1.07951 0.00000 -0.00071 -0.00050 -0.00121 1.07830 D34 1.07717 0.00000 -0.00068 -0.00048 -0.00116 1.07601 D35 -3.11330 0.00000 -0.00074 -0.00051 -0.00125 -3.11455 D36 -1.02573 0.00000 -0.00074 -0.00049 -0.00123 -1.02696 D37 -3.13524 0.00000 0.00139 0.00181 0.00320 -3.13204 D38 -1.09975 0.00001 0.00146 0.00184 0.00330 -1.09646 D39 1.11268 0.00000 0.00138 0.00183 0.00321 1.11589 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004959 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-4.230800D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710147 0.492229 -0.036993 2 6 0 -0.511030 1.426175 -0.091958 3 1 0 -0.566130 2.054491 0.806293 4 1 0 -0.641937 2.045888 -0.988369 5 6 0 -2.962944 1.327025 0.011195 6 1 0 -2.941018 1.954774 0.902602 7 1 0 -3.015604 1.946030 -0.885021 8 1 0 -3.823577 0.659561 0.050379 9 6 0 -1.727111 -0.385372 -1.268443 10 1 0 -0.797314 -0.948586 -1.305449 11 1 0 -1.817590 0.251073 -2.149353 12 1 0 -2.584108 -1.055200 -1.201037 13 6 0 -1.623863 -0.373016 1.200255 14 1 0 -0.694117 -0.936406 1.164885 15 1 0 -1.640482 0.272241 2.079242 16 1 0 -2.483364 -1.042929 1.211481 17 8 0 0.609890 0.611029 -0.135518 18 1 0 1.416065 1.145186 -0.163370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520907 0.000000 3 H 2.112006 1.097575 0.000000 4 H 2.111882 1.097604 1.796283 0.000000 5 C 1.506222 2.456085 2.627946 2.627349 0.000000 6 H 2.130005 2.678322 2.378931 2.978229 1.090485 7 H 2.130001 2.678076 2.978629 2.378014 1.090478 8 H 2.121843 3.403075 3.623285 3.622669 1.089832 9 C 1.512263 2.478845 3.406661 2.677138 2.469223 10 H 2.125604 2.682165 3.678501 3.015221 3.406158 11 H 2.128794 2.705704 3.681617 2.439550 2.671605 12 H 2.124463 3.418323 4.215659 3.665242 2.699633 13 C 1.512242 2.478971 2.677086 3.406662 2.469239 14 H 2.125518 2.682343 3.015034 3.678764 3.406126 15 H 2.128779 2.705797 2.439477 3.681461 2.671758 16 H 2.124444 3.418410 3.665238 4.215565 2.699512 17 O 2.325166 1.386659 2.086531 2.086443 3.646823 18 H 3.196174 1.948781 2.386666 2.393169 4.386257 6 7 8 9 10 6 H 0.000000 7 H 1.789200 0.000000 8 H 1.784033 1.784039 0.000000 9 C 3.415157 2.691219 2.688186 0.000000 10 H 4.230894 3.671018 3.685468 1.087705 0.000000 11 H 3.671392 2.430360 3.004940 1.090528 1.786706 12 H 3.689529 3.048513 2.458196 1.089797 1.793015 13 C 2.691115 3.415156 2.688340 2.470887 2.700559 14 H 3.671005 4.230822 3.685478 2.700334 2.472519 15 H 2.430390 3.671428 3.005362 3.412764 3.695604 16 H 3.048127 3.689508 2.458210 2.674757 3.030942 17 O 3.936025 3.935504 4.437628 2.781710 2.404446 18 H 4.558059 4.560901 5.266437 3.666518 3.253809 11 12 13 14 15 11 H 0.000000 12 H 1.786953 0.000000 13 C 3.412754 2.674631 0.000000 14 H 3.695466 3.030473 1.087698 0.000000 15 H 4.232355 3.662344 1.090528 1.786752 0.000000 16 H 3.662363 2.414652 1.089795 1.793021 1.786933 17 O 3.174548 3.756764 2.782497 2.405419 3.175550 18 H 3.898729 4.681863 3.661362 3.248100 3.890221 16 17 18 16 H 0.000000 17 O 3.757421 0.000000 18 H 4.677992 0.967480 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385583 0.002189 -0.000104 2 6 0 0.879687 -0.841744 0.005184 3 1 0 0.833002 -1.475882 -0.889444 4 1 0 0.831946 -1.465863 0.906810 5 6 0 -1.575093 -0.921794 0.005078 6 1 0 -1.544780 -1.549733 -0.885951 7 1 0 -1.544925 -1.539511 0.903220 8 1 0 -2.482986 -0.318926 0.001550 9 6 0 -0.414937 0.880993 1.230254 10 1 0 0.472051 1.510555 1.227695 11 1 0 -0.421823 0.243070 2.114707 12 1 0 -1.320561 1.486374 1.198374 13 6 0 -0.414472 0.866615 -1.240591 14 1 0 0.472383 1.496342 -1.244783 15 1 0 -0.420772 0.218458 -2.117577 16 1 0 -1.320247 1.472117 -1.216236 17 8 0 1.939027 0.053020 0.000936 18 1 0 2.782461 -0.420905 -0.004679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734300 2.7358188 2.7259140 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0250288871 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001092 0.000108 -0.000023 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219110 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0096 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 -0.000012905 0.000022028 0.000015967 2 6 -0.000000974 0.000010568 0.000008110 3 1 0.000000760 -0.000002913 -0.000010288 4 1 -0.000001546 -0.000006977 0.000003045 5 6 0.000006502 -0.000009773 0.000001371 6 1 -0.000001009 -0.000001931 -0.000004320 7 1 -0.000002262 -0.000000930 0.000003056 8 1 0.000000243 0.000005196 -0.000001171 9 6 0.000002708 -0.000018340 -0.000022675 10 1 -0.000005668 0.000002610 0.000003248 11 1 0.000004821 -0.000000106 0.000008387 12 1 0.000002103 0.000007488 0.000002060 13 6 0.000001928 -0.000013111 0.000006017 14 1 -0.000005488 0.000004302 0.000000595 15 1 0.000002452 -0.000001600 -0.000005731 16 1 0.000002673 0.000005615 -0.000001482 17 8 0.000010947 0.000000246 -0.000014267 18 1 -0.000005284 -0.000002372 0.000008077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022675 RMS 0.000007815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012156 RMS 0.000003630 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 7 8 9 10 11 12 DE= -6.98D-08 DEPred=-4.23D-08 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.95D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00239 0.00416 0.00550 0.00624 Eigenvalues --- 0.05074 0.05094 0.05295 0.05764 0.05850 Eigenvalues --- 0.05986 0.06033 0.06193 0.06365 0.06575 Eigenvalues --- 0.06614 0.11057 0.13204 0.14670 0.14754 Eigenvalues --- 0.15077 0.15901 0.15981 0.15999 0.16002 Eigenvalues --- 0.16005 0.16124 0.16202 0.16329 0.16741 Eigenvalues --- 0.24979 0.29026 0.31510 0.34279 0.36965 Eigenvalues --- 0.37209 0.37227 0.37229 0.37230 0.37231 Eigenvalues --- 0.37240 0.37337 0.37368 0.37517 0.37628 Eigenvalues --- 0.45148 0.48260 0.55903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.31531694D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32697 -0.07516 -0.37466 0.08288 0.03998 Iteration 1 RMS(Cart)= 0.00088021 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87410 0.00000 0.00003 -0.00004 -0.00001 2.87408 R2 2.84635 -0.00001 -0.00003 -0.00002 -0.00005 2.84630 R3 2.85776 0.00001 0.00008 0.00003 0.00011 2.85787 R4 2.85772 0.00000 0.00006 0.00001 0.00007 2.85779 R5 2.07412 -0.00001 0.00000 -0.00002 -0.00002 2.07409 R6 2.07417 -0.00001 0.00001 -0.00001 0.00000 2.07417 R7 2.62040 0.00001 -0.00007 0.00004 -0.00003 2.62038 R8 2.06072 0.00000 -0.00003 0.00000 -0.00003 2.06069 R9 2.06071 0.00000 -0.00003 0.00000 -0.00002 2.06068 R10 2.05948 0.00000 -0.00003 0.00000 -0.00003 2.05945 R11 2.05546 -0.00001 -0.00004 0.00000 -0.00004 2.05543 R12 2.06080 -0.00001 -0.00004 0.00000 -0.00004 2.06076 R13 2.05942 -0.00001 -0.00004 0.00000 -0.00004 2.05937 R14 2.05545 -0.00001 -0.00004 -0.00001 -0.00005 2.05540 R15 2.06080 -0.00001 -0.00003 0.00000 -0.00003 2.06076 R16 2.05941 -0.00001 -0.00004 0.00000 -0.00004 2.05937 R17 1.82827 -0.00001 -0.00001 0.00001 0.00000 1.82827 A1 1.89293 0.00000 0.00002 0.00001 0.00002 1.89295 A2 1.91322 0.00000 -0.00004 -0.00003 -0.00007 1.91316 A3 1.91339 0.00000 0.00002 0.00004 0.00006 1.91345 A4 1.91597 0.00000 0.00002 -0.00001 0.00002 1.91598 A5 1.91600 0.00000 -0.00001 0.00000 -0.00001 1.91599 A6 1.91222 0.00000 0.00000 -0.00001 -0.00002 1.91221 A7 1.85706 0.00000 0.00000 0.00004 0.00004 1.85711 A8 1.85687 0.00000 -0.00003 -0.00003 -0.00005 1.85682 A9 1.85197 0.00001 0.00004 0.00001 0.00004 1.85202 A10 1.91684 0.00000 -0.00006 0.00001 -0.00005 1.91679 A11 1.98538 0.00000 0.00004 0.00002 0.00005 1.98543 A12 1.98521 0.00000 0.00001 -0.00004 -0.00003 1.98518 A13 1.90549 0.00000 -0.00001 0.00001 0.00000 1.90548 A14 1.90549 0.00000 0.00000 0.00001 0.00001 1.90549 A15 1.89498 0.00000 0.00002 0.00000 0.00002 1.89501 A16 1.92412 0.00000 0.00000 -0.00001 -0.00001 1.92411 A17 1.91670 0.00000 0.00001 0.00000 0.00002 1.91672 A18 1.91672 0.00000 -0.00002 -0.00001 -0.00003 1.91669 A19 1.89506 0.00000 -0.00007 0.00000 -0.00007 1.89498 A20 1.89656 -0.00001 -0.00007 0.00000 -0.00007 1.89649 A21 1.89140 0.00000 -0.00004 0.00000 -0.00004 1.89136 A22 1.92371 0.00000 0.00006 0.00000 0.00006 1.92377 A23 1.93485 0.00000 0.00005 0.00000 0.00005 1.93490 A24 1.92136 0.00001 0.00006 0.00001 0.00007 1.92143 A25 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A26 1.89656 0.00000 -0.00004 0.00000 -0.00004 1.89653 A27 1.89140 0.00000 -0.00005 -0.00001 -0.00006 1.89134 A28 1.92379 0.00000 -0.00003 -0.00001 -0.00004 1.92375 A29 1.93487 0.00000 0.00006 0.00002 0.00008 1.93495 A30 1.92133 0.00000 0.00005 0.00000 0.00006 1.92139 A31 1.92829 0.00000 0.00001 -0.00001 0.00000 1.92830 D1 1.02211 0.00000 -0.00030 0.00010 -0.00020 1.02191 D2 -1.02121 0.00000 -0.00022 0.00009 -0.00013 -1.02134 D3 -3.14100 0.00000 -0.00024 0.00015 -0.00009 -3.14109 D4 3.11380 0.00000 -0.00029 0.00009 -0.00020 3.11360 D5 1.07049 0.00000 -0.00021 0.00007 -0.00014 1.07035 D6 -1.04930 0.00000 -0.00023 0.00013 -0.00009 -1.04939 D7 -1.06973 0.00000 -0.00031 0.00008 -0.00023 -1.06996 D8 -3.11305 0.00000 -0.00023 0.00007 -0.00016 -3.11321 D9 1.05035 0.00000 -0.00025 0.00013 -0.00012 1.05023 D10 -1.05256 0.00000 -0.00044 -0.00022 -0.00066 -1.05322 D11 1.05205 0.00000 -0.00045 -0.00022 -0.00067 1.05138 D12 3.14135 0.00000 -0.00046 -0.00023 -0.00069 3.14066 D13 3.14064 0.00000 -0.00041 -0.00019 -0.00060 3.14004 D14 -1.03793 0.00000 -0.00042 -0.00019 -0.00061 -1.03854 D15 1.05137 0.00000 -0.00043 -0.00020 -0.00063 1.05073 D16 1.03765 0.00000 -0.00042 -0.00017 -0.00058 1.03706 D17 -3.14093 0.00000 -0.00042 -0.00017 -0.00059 -3.14152 D18 -1.05163 0.00000 -0.00044 -0.00018 -0.00062 -1.05224 D19 1.02405 0.00000 -0.00063 -0.00010 -0.00072 1.02332 D20 -1.06853 0.00000 -0.00061 -0.00010 -0.00071 -1.06924 D21 3.12704 0.00000 -0.00063 -0.00010 -0.00073 3.12631 D22 3.10160 0.00000 -0.00062 -0.00011 -0.00073 3.10087 D23 1.00902 0.00000 -0.00061 -0.00011 -0.00071 1.00831 D24 -1.07860 0.00000 -0.00062 -0.00011 -0.00073 -1.07933 D25 -1.07631 0.00000 -0.00062 -0.00012 -0.00074 -1.07705 D26 3.11431 0.00000 -0.00061 -0.00012 -0.00073 3.11358 D27 1.02668 0.00000 -0.00062 -0.00013 -0.00075 1.02593 D28 -1.02425 0.00000 -0.00060 -0.00027 -0.00087 -1.02512 D29 1.06838 0.00000 -0.00066 -0.00028 -0.00095 1.06743 D30 -3.12721 0.00000 -0.00065 -0.00029 -0.00094 -3.12815 D31 -3.10192 0.00000 -0.00063 -0.00030 -0.00093 -3.10285 D32 -1.00929 0.00000 -0.00068 -0.00032 -0.00100 -1.01029 D33 1.07830 0.00000 -0.00067 -0.00032 -0.00099 1.07731 D34 1.07601 0.00000 -0.00065 -0.00029 -0.00093 1.07507 D35 -3.11455 0.00000 -0.00070 -0.00030 -0.00100 -3.11556 D36 -1.02696 0.00000 -0.00069 -0.00030 -0.00100 -1.02796 D37 -3.13204 0.00000 0.00153 0.00282 0.00434 -3.12769 D38 -1.09646 0.00001 0.00157 0.00288 0.00446 -1.09200 D39 1.11589 0.00001 0.00153 0.00287 0.00440 1.12029 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005961 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-3.331254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710162 0.492235 -0.037150 2 6 0 -0.511058 1.426166 -0.092472 3 1 0 -0.566032 2.054731 0.805596 4 1 0 -0.642137 2.045665 -0.989008 5 6 0 -2.962942 1.326998 0.011222 6 1 0 -2.941144 1.954341 0.902898 7 1 0 -3.015468 1.946401 -0.884713 8 1 0 -3.823588 0.659549 0.049949 9 6 0 -1.727313 -0.385479 -1.268587 10 1 0 -0.797182 -0.948076 -1.306043 11 1 0 -1.818692 0.250909 -2.149417 12 1 0 -2.583846 -1.055803 -1.200592 13 6 0 -1.623663 -0.372969 1.200157 14 1 0 -0.694387 -0.937048 1.164202 15 1 0 -1.639115 0.272417 2.079048 16 1 0 -2.483697 -1.042151 1.212023 17 8 0 0.609878 0.611071 -0.136074 18 1 0 1.416168 1.145237 -0.160215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520900 0.000000 3 H 2.112024 1.097562 0.000000 4 H 2.111837 1.097605 1.796239 0.000000 5 C 1.506196 2.456078 2.627889 2.627370 0.000000 6 H 2.129967 2.678628 2.379223 2.978772 1.090468 7 H 2.129973 2.677752 2.978022 2.377694 1.090467 8 H 2.121827 3.403063 3.623424 3.622483 1.089817 9 C 1.512321 2.478826 3.406675 2.676982 2.469265 10 H 2.125587 2.681724 3.678219 3.014471 3.406122 11 H 2.128777 2.705948 3.681715 2.439667 2.671261 12 H 2.124463 3.418267 4.215659 3.665256 2.699990 13 C 1.512279 2.479045 2.677310 3.406703 2.469236 14 H 2.125534 2.682838 3.015927 3.679078 3.406113 15 H 2.128769 2.705392 2.439228 3.681214 2.672183 16 H 2.124412 3.418420 3.665146 4.215505 2.698975 17 O 2.325187 1.386644 2.086544 2.086408 3.646820 18 H 3.196169 1.948771 2.385181 2.394637 4.386232 6 7 8 9 10 6 H 0.000000 7 H 1.789173 0.000000 8 H 1.784016 1.783996 0.000000 9 C 3.415185 2.691537 2.687935 0.000000 10 H 4.230841 3.671010 3.685419 1.087686 0.000000 11 H 3.671267 2.430317 3.003965 1.090505 1.786709 12 H 3.689620 3.049477 2.458302 1.089774 1.793012 13 C 2.690816 3.415155 2.688633 2.470950 2.700899 14 H 3.671011 4.230809 3.685455 2.699930 2.472407 15 H 2.430530 3.671573 3.006499 3.412809 3.695577 16 H 3.046929 3.689245 2.457948 2.675212 3.032134 17 O 3.936191 3.935315 4.437633 2.781755 2.404076 18 H 4.557524 4.561376 5.266413 3.667840 3.254812 11 12 13 14 15 11 H 0.000000 12 H 1.786960 0.000000 13 C 3.412756 2.674286 0.000000 14 H 3.695317 3.029258 1.087672 0.000000 15 H 4.232331 3.662338 1.090510 1.786690 0.000000 16 H 3.662446 2.414731 1.089772 1.793031 1.786935 17 O 3.175093 3.756533 2.782544 2.405929 3.174811 18 H 3.901418 4.682635 3.660073 3.247220 3.887270 16 17 18 16 H 0.000000 17 O 3.757754 0.000000 18 H 4.677248 0.967481 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385591 0.002168 -0.000143 2 6 0 0.879701 -0.841701 0.007460 3 1 0 0.833240 -1.478067 -0.885580 4 1 0 0.831737 -1.463613 0.910601 5 6 0 -1.575071 -0.921799 0.006836 6 1 0 -1.544854 -1.551322 -0.883056 7 1 0 -1.544792 -1.537904 0.906066 8 1 0 -2.482973 -0.318977 0.002366 9 6 0 -0.415241 0.883806 1.228251 10 1 0 0.472127 1.512795 1.224784 11 1 0 -0.423071 0.247842 2.114078 12 1 0 -1.320477 1.489616 1.194358 13 6 0 -0.414210 0.863808 -1.242618 14 1 0 0.472135 1.494204 -1.247552 15 1 0 -0.419262 0.213658 -2.118113 16 1 0 -1.320506 1.468567 -1.220281 17 8 0 1.939039 0.053031 0.001330 18 1 0 2.782446 -0.420908 -0.006889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733524 2.7357867 2.7259021 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0244750707 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001123 0.000083 -0.000009 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219160 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0096 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 0.000000450 -0.000007741 0.000021524 2 6 -0.000009546 0.000022628 0.000010424 3 1 0.000002463 -0.000002408 -0.000005104 4 1 -0.000002346 -0.000007146 -0.000003744 5 6 0.000008811 -0.000007088 -0.000004341 6 1 -0.000001852 0.000005224 0.000005024 7 1 -0.000002262 0.000004344 -0.000003949 8 1 -0.000006691 -0.000002314 0.000001559 9 6 0.000002472 0.000010217 0.000014337 10 1 0.000003566 -0.000009752 -0.000001850 11 1 0.000004786 0.000002628 -0.000006645 12 1 -0.000008715 -0.000002836 -0.000003676 13 6 0.000004031 0.000015106 -0.000023581 14 1 0.000006102 -0.000004780 -0.000000811 15 1 -0.000005708 0.000002739 0.000006393 16 1 -0.000004147 -0.000007573 0.000002755 17 8 0.000015530 -0.000007432 -0.000019575 18 1 -0.000006943 -0.000003816 0.000011259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023581 RMS 0.000008746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015570 RMS 0.000004235 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 7 8 9 10 11 12 13 DE= -5.02D-08 DEPred=-3.33D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.66D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00239 0.00393 0.00567 0.00673 Eigenvalues --- 0.05062 0.05099 0.05348 0.05764 0.05855 Eigenvalues --- 0.05973 0.06091 0.06190 0.06481 0.06571 Eigenvalues --- 0.06614 0.11087 0.13202 0.14677 0.14783 Eigenvalues --- 0.15410 0.15888 0.15996 0.15999 0.16004 Eigenvalues --- 0.16023 0.16124 0.16262 0.16672 0.17580 Eigenvalues --- 0.24983 0.29363 0.31599 0.34883 0.37119 Eigenvalues --- 0.37208 0.37222 0.37230 0.37231 0.37231 Eigenvalues --- 0.37253 0.37295 0.37347 0.37456 0.44501 Eigenvalues --- 0.47668 0.49875 0.62289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.89600652D-09. DidBck=T Rises=F RFO-DIIS coefs: -3.09642 6.68121 -2.13708 -1.00411 0.55640 Iteration 1 RMS(Cart)= 0.00111182 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87408 0.00000 0.00005 -0.00007 -0.00002 2.87407 R2 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R3 2.85787 0.00000 -0.00004 0.00003 -0.00001 2.85787 R4 2.85779 -0.00002 0.00005 0.00001 0.00006 2.85786 R5 2.07409 -0.00001 0.00005 -0.00004 0.00002 2.07411 R6 2.07417 0.00000 0.00000 -0.00003 -0.00003 2.07415 R7 2.62038 0.00001 -0.00015 0.00016 0.00000 2.62038 R8 2.06069 0.00001 -0.00003 0.00001 -0.00002 2.06067 R9 2.06068 0.00001 -0.00003 0.00002 -0.00001 2.06068 R10 2.05945 0.00001 -0.00002 0.00001 -0.00001 2.05944 R11 2.05543 0.00001 -0.00004 0.00001 -0.00002 2.05541 R12 2.06076 0.00001 -0.00003 0.00001 -0.00001 2.06074 R13 2.05937 0.00001 -0.00003 0.00001 -0.00002 2.05936 R14 2.05540 0.00001 -0.00002 0.00000 -0.00001 2.05539 R15 2.06076 0.00001 -0.00003 0.00001 -0.00002 2.06075 R16 2.05937 0.00001 -0.00002 0.00001 -0.00001 2.05936 R17 1.82827 -0.00001 0.00003 -0.00003 0.00000 1.82827 A1 1.89295 0.00000 -0.00001 0.00002 0.00001 1.89296 A2 1.91316 0.00000 0.00009 -0.00002 0.00007 1.91322 A3 1.91345 0.00000 -0.00014 0.00007 -0.00007 1.91337 A4 1.91598 0.00000 0.00003 -0.00001 0.00002 1.91600 A5 1.91599 0.00000 -0.00001 0.00000 -0.00001 1.91598 A6 1.91221 0.00000 0.00005 -0.00007 -0.00001 1.91220 A7 1.85711 0.00000 -0.00013 0.00006 -0.00007 1.85704 A8 1.85682 0.00000 0.00010 -0.00003 0.00006 1.85688 A9 1.85202 0.00000 -0.00008 0.00008 0.00001 1.85202 A10 1.91679 0.00000 -0.00003 0.00001 -0.00002 1.91677 A11 1.98543 0.00000 -0.00007 0.00002 -0.00004 1.98539 A12 1.98518 0.00000 0.00020 -0.00013 0.00006 1.98524 A13 1.90548 0.00000 -0.00003 0.00003 0.00000 1.90549 A14 1.90549 0.00000 -0.00004 0.00004 0.00000 1.90549 A15 1.89501 0.00000 -0.00003 0.00003 0.00001 1.89502 A16 1.92411 0.00000 0.00004 -0.00004 0.00000 1.92411 A17 1.91672 0.00000 0.00002 -0.00002 0.00000 1.91672 A18 1.91669 0.00000 0.00004 -0.00004 -0.00001 1.91668 A19 1.89498 0.00001 -0.00005 0.00002 -0.00003 1.89496 A20 1.89649 0.00000 0.00003 -0.00005 -0.00002 1.89647 A21 1.89136 0.00000 -0.00004 0.00002 -0.00002 1.89134 A22 1.92377 0.00000 0.00000 0.00001 0.00002 1.92379 A23 1.93490 0.00000 0.00004 -0.00001 0.00003 1.93493 A24 1.92143 0.00000 0.00001 0.00000 0.00001 1.92144 A25 1.89497 0.00000 -0.00002 0.00004 0.00002 1.89500 A26 1.89653 0.00000 0.00001 -0.00005 -0.00004 1.89649 A27 1.89134 0.00001 -0.00002 -0.00001 -0.00003 1.89131 A28 1.92375 0.00000 0.00000 -0.00002 -0.00002 1.92373 A29 1.93495 0.00000 -0.00001 0.00003 0.00002 1.93497 A30 1.92139 0.00000 0.00004 0.00001 0.00004 1.92143 A31 1.92830 0.00000 0.00004 -0.00005 -0.00001 1.92829 D1 1.02191 0.00000 -0.00041 0.00008 -0.00034 1.02157 D2 -1.02134 0.00000 -0.00036 0.00005 -0.00031 -1.02165 D3 -3.14109 0.00000 -0.00060 0.00018 -0.00042 -3.14151 D4 3.11360 0.00000 -0.00034 0.00007 -0.00026 3.11334 D5 1.07035 0.00000 -0.00028 0.00004 -0.00024 1.07012 D6 -1.04939 0.00000 -0.00052 0.00017 -0.00035 -1.04974 D7 -1.06996 0.00000 -0.00030 0.00002 -0.00028 -1.07024 D8 -3.11321 0.00000 -0.00025 0.00000 -0.00025 -3.11347 D9 1.05023 0.00000 -0.00049 0.00012 -0.00037 1.04986 D10 -1.05322 0.00000 0.00043 -0.00014 0.00029 -1.05292 D11 1.05138 0.00000 0.00044 -0.00014 0.00029 1.05168 D12 3.14066 0.00000 0.00044 -0.00015 0.00029 3.14095 D13 3.14004 0.00000 0.00032 -0.00012 0.00019 3.14024 D14 -1.03854 0.00000 0.00032 -0.00013 0.00019 -1.03835 D15 1.05073 0.00000 0.00033 -0.00014 0.00019 1.05092 D16 1.03706 0.00000 0.00024 -0.00004 0.00021 1.03727 D17 -3.14152 0.00000 0.00025 -0.00004 0.00020 -3.14132 D18 -1.05224 0.00000 0.00025 -0.00005 0.00020 -1.05205 D19 1.02332 0.00000 0.00049 -0.00008 0.00040 1.02373 D20 -1.06924 0.00000 0.00050 -0.00008 0.00041 -1.06882 D21 3.12631 0.00000 0.00049 -0.00007 0.00042 3.12672 D22 3.10087 0.00000 0.00054 -0.00007 0.00047 3.10134 D23 1.00831 0.00000 0.00055 -0.00007 0.00048 1.00879 D24 -1.07933 0.00000 0.00054 -0.00005 0.00048 -1.07885 D25 -1.07705 0.00000 0.00058 -0.00012 0.00046 -1.07659 D26 3.11358 0.00000 0.00058 -0.00012 0.00047 3.11404 D27 1.02593 0.00000 0.00058 -0.00010 0.00047 1.02641 D28 -1.02512 0.00000 0.00041 -0.00047 -0.00007 -1.02519 D29 1.06743 0.00000 0.00040 -0.00050 -0.00010 1.06733 D30 -3.12815 0.00000 0.00044 -0.00053 -0.00008 -3.12824 D31 -3.10285 0.00000 0.00052 -0.00055 -0.00003 -3.10287 D32 -1.01029 0.00000 0.00051 -0.00057 -0.00006 -1.01035 D33 1.07731 0.00000 0.00056 -0.00060 -0.00004 1.07726 D34 1.07507 0.00000 0.00046 -0.00049 -0.00003 1.07504 D35 -3.11556 0.00000 0.00045 -0.00052 -0.00007 -3.11562 D36 -1.02796 0.00000 0.00049 -0.00055 -0.00005 -1.02801 D37 -3.12769 0.00000 -0.00925 0.00192 -0.00733 -3.13502 D38 -1.09200 0.00001 -0.00950 0.00206 -0.00744 -1.09944 D39 1.12029 0.00001 -0.00943 0.00198 -0.00745 1.11284 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008914 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-3.404202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710154 0.492234 -0.036939 2 6 0 -0.511050 1.426181 -0.091713 3 1 0 -0.566578 2.054795 0.806296 4 1 0 -0.641622 2.045639 -0.988334 5 6 0 -2.962967 1.326964 0.011175 6 1 0 -2.941331 1.954366 0.902802 7 1 0 -3.015369 1.946301 -0.884809 8 1 0 -3.823600 0.659503 0.049806 9 6 0 -1.726929 -0.385380 -1.268449 10 1 0 -0.796976 -0.948281 -1.305408 11 1 0 -1.817590 0.251120 -2.149262 12 1 0 -2.583740 -1.055386 -1.200967 13 6 0 -1.623989 -0.373102 1.200339 14 1 0 -0.694717 -0.937188 1.164603 15 1 0 -1.639642 0.272234 2.079252 16 1 0 -2.484044 -1.042249 1.211897 17 8 0 0.609938 0.611113 -0.134536 18 1 0 1.415982 1.145331 -0.164932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520890 0.000000 3 H 2.111968 1.097570 0.000000 4 H 2.111866 1.097591 1.796222 0.000000 5 C 1.506197 2.456080 2.627668 2.627576 0.000000 6 H 2.129962 2.678489 2.378834 2.978823 1.090459 7 H 2.129971 2.677898 2.977950 2.378079 1.090463 8 H 2.121829 3.403059 3.623163 3.622719 1.089810 9 C 1.512318 2.478875 3.406675 2.676978 2.469281 10 H 2.125557 2.681954 3.678429 3.014669 3.406119 11 H 2.128752 2.705794 3.681522 2.439458 2.671482 12 H 2.124439 3.418283 4.215599 3.665159 2.699758 13 C 1.512312 2.479002 2.677325 3.406705 2.469251 14 H 2.125574 2.682829 3.016084 3.679023 3.406133 15 H 2.128764 2.705254 2.439140 3.681181 2.672188 16 H 2.124414 3.418369 3.665088 4.215518 2.698940 17 O 2.325186 1.386645 2.086521 2.086442 3.646825 18 H 3.196192 1.948766 2.387667 2.392129 4.386251 6 7 8 9 10 6 H 0.000000 7 H 1.789161 0.000000 8 H 1.784004 1.783982 0.000000 9 C 3.415189 2.691466 2.688049 0.000000 10 H 4.230817 3.671072 3.685380 1.087675 0.000000 11 H 3.671367 2.430463 3.004456 1.090497 1.786703 12 H 3.689489 3.048997 2.458156 1.089764 1.793016 13 C 2.690915 3.415173 2.688548 2.470964 2.700657 14 H 3.671090 4.230841 3.685390 2.699943 2.472151 15 H 2.430637 3.671618 3.006377 3.412796 3.695357 16 H 3.047024 3.689162 2.457810 2.675222 3.031806 17 O 3.935977 3.935542 4.437633 2.782033 2.404591 18 H 4.558593 4.560334 5.266437 3.665885 3.252857 11 12 13 14 15 11 H 0.000000 12 H 1.786955 0.000000 13 C 3.412765 2.674492 0.000000 14 H 3.695216 3.029571 1.087666 0.000000 15 H 4.232309 3.662476 1.090500 1.786664 0.000000 16 H 3.662561 2.414959 1.089764 1.793032 1.786949 17 O 3.175156 3.756871 2.782266 2.405644 3.174320 18 H 3.897841 4.681271 3.662107 3.249553 3.890436 16 17 18 16 H 0.000000 17 O 3.757554 0.000000 18 H 4.678821 0.967480 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385591 0.002163 -0.000057 2 6 0 0.879694 -0.841725 0.003369 3 1 0 0.832817 -1.474158 -0.892450 4 1 0 0.832129 -1.467616 0.903760 5 6 0 -1.575079 -0.921817 0.002869 6 1 0 -1.544888 -1.547402 -0.889786 7 1 0 -1.544786 -1.541884 0.899367 8 1 0 -2.482975 -0.318984 0.001087 9 6 0 -0.415034 0.878194 1.232342 10 1 0 0.472103 1.507498 1.231332 11 1 0 -0.422245 0.238193 2.115253 12 1 0 -1.320509 1.483798 1.201580 13 6 0 -0.414405 0.869489 -1.238606 14 1 0 0.471915 1.499923 -1.240807 15 1 0 -0.419534 0.223319 -2.117030 16 1 0 -1.320721 1.474089 -1.213359 17 8 0 1.939038 0.053019 0.000621 18 1 0 2.782474 -0.420921 -0.003360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733378 2.7357840 2.7258960 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0243451533 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002263 -0.000058 -0.000003 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219063 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0096 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 0.000004674 -0.000018330 0.000017411 2 6 -0.000011179 0.000024176 0.000001085 3 1 0.000003034 -0.000004017 0.000000884 4 1 -0.000000297 -0.000003916 -0.000003716 5 6 0.000013903 -0.000007787 -0.000006086 6 1 -0.000001946 0.000007950 0.000009211 7 1 -0.000001432 0.000006571 -0.000007040 8 1 -0.000009321 -0.000005733 0.000002171 9 6 0.000001511 0.000021176 0.000027204 10 1 0.000008115 -0.000011771 -0.000003572 11 1 0.000000341 0.000002907 -0.000013226 12 1 -0.000011297 -0.000008775 -0.000005097 13 6 0.000001894 0.000026338 -0.000032848 14 1 0.000010568 -0.000008477 -0.000000927 15 1 -0.000007053 0.000003838 0.000012255 16 1 -0.000007209 -0.000011934 0.000004687 17 8 0.000011537 -0.000009017 -0.000007658 18 1 -0.000005843 -0.000003200 0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032848 RMS 0.000011095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019428 RMS 0.000005515 Search for a local minimum. Step number 14 out of a maximum of 97 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 6 7 8 9 10 11 12 13 14 DE= 9.72D-08 DEPred=-3.40D-07 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.30D-02 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- -0.00056 0.00027 0.00263 0.00397 0.00592 Eigenvalues --- 0.05053 0.05096 0.05317 0.05763 0.05839 Eigenvalues --- 0.05957 0.05993 0.06152 0.06300 0.06571 Eigenvalues --- 0.06614 0.11059 0.13202 0.14543 0.14681 Eigenvalues --- 0.14828 0.15578 0.15949 0.15997 0.16000 Eigenvalues --- 0.16007 0.16121 0.16164 0.16276 0.16703 Eigenvalues --- 0.24942 0.28567 0.31214 0.33446 0.35889 Eigenvalues --- 0.37120 0.37193 0.37223 0.37230 0.37231 Eigenvalues --- 0.37232 0.37269 0.37334 0.37361 0.37479 Eigenvalues --- 0.45227 0.47348 0.56934 Use linear search instead of GDIIS. RFO step: Lambda=-5.57288500D-04 EMin=-5.57196112D-04 I= 1 Eig= -5.57D-04 Dot1= -4.31D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.31D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.20D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03142962 RMS(Int)= 0.02513313 Iteration 2 RMS(Cart)= 0.02194603 RMS(Int)= 0.00147434 Iteration 3 RMS(Cart)= 0.00145574 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000316 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87407 0.00000 0.00000 0.00059 0.00059 2.87466 R2 2.84630 0.00000 0.00000 0.00022 0.00022 2.84652 R3 2.85787 -0.00001 0.00000 0.00063 0.00063 2.85850 R4 2.85786 -0.00002 0.00000 -0.00327 -0.00327 2.85458 R5 2.07411 0.00000 0.00000 -0.00119 -0.00119 2.07292 R6 2.07415 0.00000 0.00000 0.00087 0.00087 2.07502 R7 2.62038 0.00001 0.00000 0.00102 0.00102 2.62140 R8 2.06067 0.00001 0.00000 0.00070 0.00070 2.06137 R9 2.06068 0.00001 0.00000 0.00027 0.00027 2.06095 R10 2.05944 0.00001 0.00000 0.00045 0.00045 2.05990 R11 2.05541 0.00001 0.00000 0.00063 0.00063 2.05603 R12 2.06074 0.00001 0.00000 0.00045 0.00045 2.06119 R13 2.05936 0.00001 0.00000 0.00070 0.00070 2.06006 R14 2.05539 0.00001 0.00000 0.00053 0.00053 2.05592 R15 2.06075 0.00001 0.00000 0.00069 0.00069 2.06143 R16 2.05936 0.00001 0.00000 0.00064 0.00064 2.06000 R17 1.82827 -0.00001 0.00000 -0.00014 -0.00014 1.82813 A1 1.89296 0.00000 0.00000 -0.00017 -0.00018 1.89278 A2 1.91322 0.00000 0.00000 -0.00361 -0.00361 1.90961 A3 1.91337 0.00000 0.00000 0.00342 0.00341 1.91679 A4 1.91600 0.00000 0.00000 -0.00144 -0.00144 1.91456 A5 1.91598 0.00000 0.00000 0.00183 0.00182 1.91780 A6 1.91220 0.00000 0.00000 -0.00003 -0.00002 1.91217 A7 1.85704 0.00000 0.00000 0.00412 0.00412 1.86115 A8 1.85688 0.00000 0.00000 -0.00441 -0.00442 1.85246 A9 1.85202 -0.00001 0.00000 -0.00045 -0.00046 1.85156 A10 1.91677 0.00000 0.00000 0.00126 0.00127 1.91804 A11 1.98539 0.00000 0.00000 0.00366 0.00365 1.98904 A12 1.98524 0.00000 0.00000 -0.00425 -0.00426 1.98099 A13 1.90549 0.00000 0.00000 0.00011 0.00011 1.90560 A14 1.90549 0.00000 0.00000 0.00043 0.00042 1.90592 A15 1.89502 0.00000 0.00000 0.00013 0.00013 1.89514 A16 1.92411 0.00000 0.00000 -0.00029 -0.00029 1.92383 A17 1.91672 0.00000 0.00000 -0.00070 -0.00070 1.91602 A18 1.91668 0.00000 0.00000 0.00033 0.00033 1.91701 A19 1.89496 0.00001 0.00000 0.00339 0.00338 1.89834 A20 1.89647 0.00001 0.00000 0.00028 0.00028 1.89675 A21 1.89134 0.00001 0.00000 -0.00046 -0.00046 1.89088 A22 1.92379 -0.00001 0.00000 -0.00277 -0.00277 1.92102 A23 1.93493 -0.00001 0.00000 -0.00046 -0.00046 1.93447 A24 1.92144 -0.00001 0.00000 0.00013 0.00013 1.92157 A25 1.89500 0.00000 0.00000 -0.00181 -0.00181 1.89318 A26 1.89649 0.00000 0.00000 0.00122 0.00122 1.89771 A27 1.89131 0.00001 0.00000 0.00176 0.00176 1.89307 A28 1.92373 0.00000 0.00000 0.00230 0.00230 1.92603 A29 1.93497 0.00000 0.00000 -0.00127 -0.00126 1.93371 A30 1.92143 -0.00001 0.00000 -0.00214 -0.00215 1.91929 A31 1.92829 0.00000 0.00000 -0.00024 -0.00024 1.92805 D1 1.02157 0.00000 0.00000 0.03003 0.03003 1.05160 D2 -1.02165 0.00000 0.00000 0.02873 0.02873 -0.99292 D3 -3.14151 0.00000 0.00000 0.03620 0.03619 -3.10531 D4 3.11334 0.00000 0.00000 0.02606 0.02606 3.13940 D5 1.07012 0.00000 0.00000 0.02476 0.02476 1.09488 D6 -1.04974 0.00000 0.00000 0.03222 0.03222 -1.01752 D7 -1.07024 0.00000 0.00000 0.02591 0.02590 -1.04434 D8 -3.11347 0.00000 0.00000 0.02460 0.02460 -3.08886 D9 1.04986 0.00000 0.00000 0.03207 0.03207 1.08193 D10 -1.05292 0.00000 0.00000 0.00890 0.00890 -1.04402 D11 1.05168 0.00000 0.00000 0.00888 0.00888 1.06056 D12 3.14095 0.00000 0.00000 0.00960 0.00960 -3.13264 D13 3.14024 0.00000 0.00000 0.01424 0.01424 -3.12871 D14 -1.03835 0.00000 0.00000 0.01422 0.01422 -1.02413 D15 1.05092 0.00000 0.00000 0.01494 0.01494 1.06586 D16 1.03727 0.00000 0.00000 0.01403 0.01403 1.05130 D17 -3.14132 0.00000 0.00000 0.01401 0.01401 -3.12731 D18 -1.05205 0.00000 0.00000 0.01473 0.01473 -1.03732 D19 1.02373 0.00000 0.00000 0.03983 0.03983 1.06356 D20 -1.06882 0.00000 0.00000 0.04103 0.04103 -1.02780 D21 3.12672 0.00000 0.00000 0.04098 0.04098 -3.11549 D22 3.10134 0.00000 0.00000 0.03655 0.03655 3.13789 D23 1.00879 0.00000 0.00000 0.03775 0.03775 1.04654 D24 -1.07885 0.00000 0.00000 0.03770 0.03770 -1.04115 D25 -1.07659 0.00000 0.00000 0.03788 0.03788 -1.03871 D26 3.11404 0.00000 0.00000 0.03908 0.03908 -3.13006 D27 1.02641 0.00000 0.00000 0.03903 0.03903 1.06544 D28 -1.02519 0.00000 0.00000 0.02846 0.02847 -0.99672 D29 1.06733 0.00000 0.00000 0.03088 0.03088 1.09822 D30 -3.12824 0.00000 0.00000 0.03002 0.03002 -3.09821 D31 -3.10287 0.00000 0.00000 0.02548 0.02548 -3.07739 D32 -1.01035 0.00000 0.00000 0.02790 0.02790 -0.98245 D33 1.07726 0.00000 0.00000 0.02704 0.02703 1.10430 D34 1.07504 0.00000 0.00000 0.02613 0.02613 1.10117 D35 -3.11562 0.00000 0.00000 0.02855 0.02855 -3.08708 D36 -1.02801 0.00000 0.00000 0.02768 0.02768 -1.00032 D37 -3.13502 0.00000 0.00000 0.32673 0.32673 -2.80829 D38 -1.09944 0.00000 0.00000 0.33346 0.33347 -0.76597 D39 1.11284 0.00001 0.00000 0.33471 0.33470 1.44754 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.350782 0.001800 NO RMS Displacement 0.048780 0.001200 NO Predicted change in Energy=-1.046030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.709258 0.494245 -0.043668 2 6 0 -0.513951 1.431853 -0.122335 3 1 0 -0.537887 2.048007 0.784891 4 1 0 -0.678023 2.062023 -1.006465 5 6 0 -2.964067 1.325499 0.015031 6 1 0 -2.928202 1.966890 0.896641 7 1 0 -3.035783 1.931061 -0.889166 8 1 0 -3.821639 0.655821 0.080699 9 6 0 -1.738621 -0.387137 -1.272661 10 1 0 -0.825050 -0.977290 -1.302079 11 1 0 -1.802228 0.248414 -2.156817 12 1 0 -2.615211 -1.032282 -1.211218 13 6 0 -1.604778 -0.366301 1.193425 14 1 0 -0.661112 -0.906595 1.158783 15 1 0 -1.640805 0.278389 2.072663 16 1 0 -2.446837 -1.058501 1.204623 17 8 0 0.605957 0.619383 -0.222220 18 1 0 1.403114 1.110717 0.020693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521202 0.000000 3 H 2.114899 1.096940 0.000000 4 H 2.109112 1.098053 1.796884 0.000000 5 C 1.506311 2.456267 2.645951 2.609966 0.000000 6 H 2.130420 2.674544 2.394301 2.948588 1.090828 7 H 2.130487 2.682699 3.009257 2.364306 1.090605 8 H 2.122199 3.403564 3.635533 3.611323 1.090051 9 C 1.512653 2.476246 3.406642 2.682185 2.468398 10 H 2.128576 2.700472 3.686506 3.057192 3.407787 11 H 2.129431 2.683152 3.672975 2.424113 2.688291 12 H 2.124666 3.416565 4.217571 3.656411 2.680395 13 C 1.510581 2.480823 2.670962 3.405165 2.469507 14 H 2.122935 2.670442 2.980714 3.674409 3.404998 15 H 2.128412 2.723655 2.450782 3.686371 2.661073 16 H 2.124446 3.420340 3.670239 4.213701 2.714057 17 O 2.325460 1.387184 2.088928 2.084431 3.646911 18 H 3.173490 1.949032 2.286918 2.508220 4.372463 6 7 8 9 10 6 H 0.000000 7 H 1.789403 0.000000 8 H 1.784066 1.784501 0.000000 9 C 3.415028 2.683978 2.694125 0.000000 10 H 4.233889 3.676458 3.682211 1.088007 0.000000 11 H 3.680297 2.441290 3.041461 1.090736 1.785443 12 H 3.679139 3.010315 2.444220 1.090136 1.793309 13 C 2.698761 3.415088 2.682791 2.469803 2.684925 14 H 3.669514 4.229119 3.686779 2.709757 2.467329 15 H 2.427232 3.667385 2.977652 3.412284 3.692027 16 H 3.078888 3.697064 2.468235 2.662561 2.986694 17 O 3.944351 3.927797 4.438096 2.759267 2.400675 18 H 4.501179 4.604847 5.244862 3.713062 3.327794 11 12 13 14 15 11 H 0.000000 12 H 1.787535 0.000000 13 C 3.411889 2.691990 0.000000 14 H 3.691802 3.074281 1.087944 0.000000 15 H 4.232666 3.667587 1.090863 1.788620 0.000000 16 H 3.663718 2.421843 1.090105 1.792760 1.786184 17 O 3.111212 3.752604 2.804100 2.416867 3.229661 18 H 3.969803 4.717730 3.550253 3.102551 3.764146 16 17 18 16 H 0.000000 17 O 3.764402 0.000000 18 H 4.574857 0.967406 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.385136 0.001972 -0.004435 2 6 0 0.877288 -0.830271 0.162046 3 1 0 0.846235 -1.606354 -0.612556 4 1 0 0.809806 -1.291645 1.156179 5 6 0 -1.577948 -0.899636 0.177975 6 1 0 -1.546172 -1.692035 -0.571024 7 1 0 -1.554100 -1.327543 1.180845 8 1 0 -2.483982 -0.307229 0.050038 9 6 0 -0.407967 1.095359 1.040603 10 1 0 0.460796 1.734525 0.897506 11 1 0 -0.375020 0.634774 2.028774 12 1 0 -1.330925 1.663364 0.922640 13 6 0 -0.413744 0.619208 -1.382860 14 1 0 0.488883 1.212295 -1.513759 15 1 0 -0.453181 -0.180315 -2.123934 16 1 0 -1.302851 1.244873 -1.462607 17 8 0 1.939476 0.052532 0.032842 18 1 0 2.754884 -0.426723 -0.170375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729786 2.7372495 2.7286050 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0595340895 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= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995538 0.094353 -0.000882 0.001257 Ang= 10.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393282342 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0096 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 -0.001460455 0.000103814 -0.000028576 2 6 0.000835080 -0.000938322 0.000023777 3 1 0.000150078 -0.000101897 -0.000294070 4 1 0.000231706 -0.000221463 0.000193442 5 6 -0.000211467 -0.000085651 0.000129607 6 1 0.000027342 -0.000101831 -0.000131020 7 1 0.000032327 -0.000090960 0.000086287 8 1 0.000067037 0.000142100 -0.000054268 9 6 -0.000121988 -0.000203494 -0.000391844 10 1 -0.000087649 0.000235426 0.000139760 11 1 -0.000122920 -0.000047023 0.000162515 12 1 0.000225407 0.000059928 0.000094225 13 6 -0.000183387 -0.000188297 0.000305796 14 1 -0.000145925 0.000060083 -0.000050329 15 1 0.000076317 -0.000043484 -0.000137263 16 1 0.000151951 0.000128731 -0.000013620 17 8 0.000576341 0.001678128 -0.000184047 18 1 -0.000039795 -0.000385789 0.000149629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678128 RMS 0.000388130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085055 RMS 0.000325702 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 13 15 ITU= 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00164 0.00007 0.00255 0.00387 0.00592 Eigenvalues --- 0.05053 0.05088 0.05097 0.05759 0.05834 Eigenvalues --- 0.05960 0.05988 0.06128 0.06304 0.06549 Eigenvalues --- 0.06604 0.11032 0.13149 0.14079 0.14670 Eigenvalues --- 0.14796 0.15496 0.15886 0.15988 0.15997 Eigenvalues --- 0.16004 0.16121 0.16152 0.16258 0.16703 Eigenvalues --- 0.23121 0.26153 0.29659 0.32658 0.35839 Eigenvalues --- 0.36941 0.37193 0.37222 0.37230 0.37230 Eigenvalues --- 0.37232 0.37263 0.37332 0.37341 0.37436 Eigenvalues --- 0.44724 0.46699 0.56503 RFO step: Lambda=-1.78942164D-03 EMin=-1.63830301D-03 I= 1 Eig= -1.64D-03 Dot1= -3.08D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.08D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.17D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06027941 RMS(Int)= 0.01171568 Iteration 2 RMS(Cart)= 0.01006984 RMS(Int)= 0.00031464 Iteration 3 RMS(Cart)= 0.00030530 RMS(Int)= 0.00001452 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87466 0.00140 0.00000 0.01445 0.01445 2.88910 R2 2.84652 0.00000 0.00000 -0.00327 -0.00327 2.84324 R3 2.85850 -0.00003 0.00000 0.00767 0.00767 2.86617 R4 2.85458 0.00010 0.00000 0.00211 0.00211 2.85669 R5 2.07292 -0.00030 0.00000 -0.00261 -0.00261 2.07030 R6 2.07502 -0.00032 0.00000 -0.00090 -0.00090 2.07412 R7 2.62140 -0.00032 0.00000 -0.01008 -0.01008 2.61132 R8 2.06137 -0.00017 0.00000 -0.00148 -0.00148 2.05988 R9 2.06095 -0.00012 0.00000 -0.00087 -0.00087 2.06008 R10 2.05990 -0.00014 0.00000 -0.00101 -0.00101 2.05889 R11 2.05603 -0.00020 0.00000 -0.00105 -0.00105 2.05498 R12 2.06119 -0.00015 0.00000 -0.00188 -0.00188 2.05931 R13 2.06006 -0.00021 0.00000 -0.00243 -0.00243 2.05763 R14 2.05592 -0.00015 0.00000 -0.00174 -0.00174 2.05417 R15 2.06143 -0.00014 0.00000 -0.00128 -0.00128 2.06015 R16 2.06000 -0.00020 0.00000 -0.00230 -0.00230 2.05770 R17 1.82813 -0.00019 0.00000 -0.00173 -0.00173 1.82640 A1 1.89278 0.00009 0.00000 0.00359 0.00360 1.89638 A2 1.90961 0.00001 0.00000 -0.00721 -0.00722 1.90240 A3 1.91679 -0.00006 0.00000 -0.00164 -0.00165 1.91513 A4 1.91456 -0.00004 0.00000 0.00450 0.00451 1.91907 A5 1.91780 -0.00004 0.00000 0.00072 0.00072 1.91852 A6 1.91217 0.00004 0.00000 0.00004 0.00002 1.91219 A7 1.86115 -0.00047 0.00000 -0.00363 -0.00368 1.85747 A8 1.85246 -0.00032 0.00000 -0.00597 -0.00595 1.84651 A9 1.85156 0.00209 0.00000 0.02471 0.02469 1.87625 A10 1.91804 0.00015 0.00000 -0.00312 -0.00317 1.91487 A11 1.98904 -0.00064 0.00000 -0.00204 -0.00211 1.98693 A12 1.98099 -0.00070 0.00000 -0.00879 -0.00879 1.97220 A13 1.90560 -0.00005 0.00000 0.00054 0.00053 1.90613 A14 1.90592 -0.00007 0.00000 -0.00026 -0.00026 1.90565 A15 1.89514 0.00012 0.00000 0.00260 0.00259 1.89774 A16 1.92383 0.00004 0.00000 -0.00043 -0.00043 1.92340 A17 1.91602 0.00000 0.00000 0.00084 0.00084 1.91686 A18 1.91701 -0.00004 0.00000 -0.00322 -0.00322 1.91379 A19 1.89834 -0.00027 0.00000 -0.01123 -0.01125 1.88710 A20 1.89675 -0.00002 0.00000 -0.00191 -0.00192 1.89484 A21 1.89088 -0.00003 0.00000 -0.00064 -0.00065 1.89023 A22 1.92102 0.00015 0.00000 0.00749 0.00748 1.92849 A23 1.93447 0.00011 0.00000 0.00166 0.00163 1.93610 A24 1.92157 0.00005 0.00000 0.00420 0.00420 1.92577 A25 1.89318 -0.00006 0.00000 -0.00162 -0.00162 1.89156 A26 1.89771 -0.00005 0.00000 -0.00101 -0.00102 1.89669 A27 1.89307 0.00001 0.00000 -0.00171 -0.00171 1.89135 A28 1.92603 0.00003 0.00000 -0.00206 -0.00207 1.92396 A29 1.93371 0.00001 0.00000 0.00275 0.00274 1.93645 A30 1.91929 0.00005 0.00000 0.00352 0.00352 1.92281 A31 1.92805 0.00049 0.00000 0.00947 0.00947 1.93751 D1 1.05160 -0.00014 0.00000 -0.02656 -0.02657 1.02504 D2 -0.99292 0.00007 0.00000 -0.01835 -0.01835 -1.01127 D3 -3.10531 -0.00002 0.00000 -0.01774 -0.01772 -3.12304 D4 3.13940 -0.00012 0.00000 -0.02319 -0.02321 3.11619 D5 1.09488 0.00009 0.00000 -0.01498 -0.01499 1.07988 D6 -1.01752 -0.00001 0.00000 -0.01437 -0.01436 -1.03188 D7 -1.04434 -0.00011 0.00000 -0.02865 -0.02865 -1.07299 D8 -3.08886 0.00010 0.00000 -0.02044 -0.02044 -3.10930 D9 1.08193 0.00001 0.00000 -0.01983 -0.01981 1.06212 D10 -1.04402 0.00005 0.00000 -0.03738 -0.03738 -1.08140 D11 1.06056 0.00002 0.00000 -0.03774 -0.03773 1.02282 D12 -3.13264 0.00001 0.00000 -0.04025 -0.04025 3.11030 D13 -3.12871 0.00000 0.00000 -0.03342 -0.03343 3.12105 D14 -1.02413 -0.00003 0.00000 -0.03378 -0.03378 -1.05792 D15 1.06586 -0.00004 0.00000 -0.03629 -0.03629 1.02956 D16 1.05130 0.00001 0.00000 -0.03676 -0.03676 1.01453 D17 -3.12731 -0.00002 0.00000 -0.03712 -0.03712 3.11876 D18 -1.03732 -0.00003 0.00000 -0.03963 -0.03963 -1.07695 D19 1.06356 -0.00009 0.00000 -0.11327 -0.11327 0.95028 D20 -1.02780 -0.00011 0.00000 -0.11464 -0.11464 -1.14243 D21 -3.11549 -0.00014 0.00000 -0.11822 -0.11821 3.04949 D22 3.13789 0.00000 0.00000 -0.11055 -0.11056 3.02734 D23 1.04654 -0.00001 0.00000 -0.11191 -0.11192 0.93462 D24 -1.04115 -0.00005 0.00000 -0.11549 -0.11549 -1.15664 D25 -1.03871 -0.00005 0.00000 -0.10682 -0.10682 -1.14553 D26 -3.13006 -0.00006 0.00000 -0.10818 -0.10819 3.04494 D27 1.06544 -0.00010 0.00000 -0.11176 -0.11176 0.95368 D28 -0.99672 -0.00001 0.00000 -0.04956 -0.04956 -1.04628 D29 1.09822 -0.00003 0.00000 -0.05359 -0.05358 1.04463 D30 -3.09821 0.00001 0.00000 -0.05093 -0.05092 3.13405 D31 -3.07739 -0.00006 0.00000 -0.05340 -0.05340 -3.13080 D32 -0.98245 -0.00008 0.00000 -0.05743 -0.05743 -1.03988 D33 1.10430 -0.00004 0.00000 -0.05477 -0.05477 1.04953 D34 1.10117 -0.00001 0.00000 -0.05943 -0.05944 1.04173 D35 -3.08708 -0.00003 0.00000 -0.06346 -0.06346 3.13265 D36 -1.00032 0.00001 0.00000 -0.06080 -0.06080 -1.06112 D37 -2.80829 0.00019 0.00000 0.25595 0.25591 -2.55239 D38 -0.76597 0.00060 0.00000 0.26633 0.26633 -0.49964 D39 1.44754 -0.00035 0.00000 0.25243 0.25247 1.70001 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.353068 0.001800 NO RMS Displacement 0.065599 0.001200 NO Predicted change in Energy=-6.027511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.713157 0.495722 -0.053597 2 6 0 -0.507129 1.430402 -0.149745 3 1 0 -0.536455 2.066648 0.741646 4 1 0 -0.673297 2.041330 -1.046308 5 6 0 -2.963795 1.329339 0.015311 6 1 0 -2.934623 1.946306 0.913471 7 1 0 -3.023816 1.959288 -0.872373 8 1 0 -3.826024 0.664291 0.051639 9 6 0 -1.749551 -0.391472 -1.283221 10 1 0 -0.787793 -0.891876 -1.367864 11 1 0 -1.932568 0.233681 -2.156845 12 1 0 -2.554531 -1.114204 -1.159693 13 6 0 -1.596697 -0.361747 1.185922 14 1 0 -0.681407 -0.943865 1.115215 15 1 0 -1.562570 0.289947 2.059213 16 1 0 -2.468696 -1.011928 1.236515 17 8 0 0.624150 0.641558 -0.235994 18 1 0 1.373579 1.060776 0.207529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528848 0.000000 3 H 2.117746 1.095558 0.000000 4 H 2.110850 1.097574 1.793361 0.000000 5 C 1.504580 2.464278 2.638781 2.623041 0.000000 6 H 2.128708 2.699874 2.407326 2.993887 1.090042 7 H 2.128438 2.671259 2.967077 2.358373 1.090147 8 H 2.122191 3.412117 3.641974 3.611289 1.089517 9 C 1.516711 2.479436 3.407938 2.670763 2.474221 10 H 2.123447 2.637340 3.642261 2.953000 3.403227 11 H 2.130835 2.737237 3.702722 2.467114 2.642378 12 H 2.126786 3.418606 4.219661 3.675499 2.742086 13 C 1.511695 2.486557 2.686745 3.407389 2.469627 14 H 2.122037 2.695856 3.037063 3.685598 3.403901 15 H 2.128141 2.700757 2.438352 3.674562 2.687248 16 H 2.123261 3.425556 3.668253 4.213920 2.686632 17 O 2.348945 1.381848 2.081746 2.073485 3.661905 18 H 3.148875 1.949700 2.223801 2.592932 4.349930 6 7 8 9 10 6 H 0.000000 7 H 1.788117 0.000000 8 H 1.783511 1.781671 0.000000 9 C 3.419805 2.705295 2.684815 0.000000 10 H 4.227133 3.657109 3.696957 1.087450 0.000000 11 H 3.655687 2.412139 2.940749 1.089739 1.788821 12 H 3.716074 3.122361 2.499413 1.088850 1.792799 13 C 2.681676 3.414740 2.703562 2.474049 2.730785 14 H 3.670255 4.226781 3.688627 2.683014 2.485901 15 H 2.436961 3.676429 3.048559 3.416308 3.706999 16 H 3.012074 3.685605 2.460890 2.692807 3.102038 17 O 3.960872 3.930527 4.459518 2.792542 2.371947 18 H 4.454563 4.616340 5.217027 3.753039 3.311532 11 12 13 14 15 11 H 0.000000 12 H 1.788280 0.000000 13 C 3.411955 2.643019 0.000000 14 H 3.695727 2.951748 1.087022 0.000000 15 H 4.232636 3.649245 1.090187 1.786021 0.000000 16 H 3.654295 2.399926 1.088888 1.792693 1.786834 17 O 3.223793 3.746990 2.821459 2.458416 3.189568 18 H 4.147886 4.693600 3.435603 3.010889 3.555824 16 17 18 16 H 0.000000 17 O 3.803682 0.000000 18 H 4.485309 0.966489 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.391450 -0.000074 -0.005774 2 6 0 0.885511 -0.717017 0.433248 3 1 0 0.862887 -1.706089 -0.037358 4 1 0 0.808752 -0.823643 1.522931 5 6 0 -1.576747 -0.816782 0.432200 6 1 0 -1.542896 -1.789718 -0.058148 7 1 0 -1.546752 -0.939658 1.514984 8 1 0 -2.487920 -0.291294 0.148170 9 6 0 -0.437507 1.369240 0.644819 10 1 0 0.486215 1.889749 0.403250 11 1 0 -0.531041 1.238330 1.722615 12 1 0 -1.300161 1.905390 0.252435 13 6 0 -0.399125 0.153579 -1.509620 14 1 0 0.471431 0.736680 -1.799003 15 1 0 -0.356521 -0.837429 -1.961944 16 1 0 -1.319567 0.658735 -1.798203 17 8 0 1.956157 0.063726 0.041250 18 1 0 2.713676 -0.484464 -0.203197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633841 2.7162244 2.7104897 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6262666379 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= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987388 0.158181 0.005738 -0.003285 Ang= 18.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393442525 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0096 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 0.000516638 -0.001742445 -0.000200859 2 6 -0.001032059 0.002408952 0.000594740 3 1 -0.000220687 0.000199798 -0.000091801 4 1 -0.000026159 -0.000612692 -0.000073240 5 6 0.000142339 -0.000009677 -0.000348570 6 1 -0.000017136 0.000202367 0.000345852 7 1 0.000079502 0.000258202 -0.000162579 8 1 -0.000147351 -0.000322581 0.000089597 9 6 0.000232086 0.001657228 0.002692063 10 1 0.000140158 -0.000747644 -0.000449807 11 1 0.000197234 0.000063666 -0.000460200 12 1 -0.000549337 -0.000326417 -0.000373144 13 6 0.000311500 0.001267545 -0.001642356 14 1 0.000364703 -0.000544356 0.000036102 15 1 -0.000363200 0.000114820 0.000391341 16 1 -0.000206478 -0.000540406 0.000317527 17 8 0.000898463 -0.001037273 -0.001358726 18 1 -0.000320215 -0.000289088 0.000694060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692063 RMS 0.000783782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520932 RMS 0.000387105 Search for a local minimum. Step number 16 out of a maximum of 97 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 15 16 ITU= 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00169 0.00330 0.00427 0.00613 Eigenvalues --- 0.05027 0.05066 0.05425 0.05756 0.05834 Eigenvalues --- 0.05897 0.06031 0.06179 0.06330 0.06624 Eigenvalues --- 0.06650 0.11083 0.13280 0.14641 0.14825 Eigenvalues --- 0.15486 0.15543 0.15924 0.15997 0.16003 Eigenvalues --- 0.16094 0.16145 0.16151 0.16435 0.16768 Eigenvalues --- 0.25340 0.28848 0.29899 0.34415 0.36333 Eigenvalues --- 0.37119 0.37209 0.37224 0.37230 0.37230 Eigenvalues --- 0.37248 0.37264 0.37340 0.37390 0.39354 Eigenvalues --- 0.44926 0.46696 0.56596 Eigenvalue 1 is 1.26D-05 Eigenvector: D38 D39 D37 D21 D24 1 0.55920 0.54117 0.54084 -0.10238 -0.10063 D20 D19 D23 D22 D27 1 -0.09763 -0.09694 -0.09588 -0.09518 -0.09386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.05867905D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33611 0.66389 Iteration 1 RMS(Cart)= 0.09560777 RMS(Int)= 0.39545612 Iteration 2 RMS(Cart)= 0.06548890 RMS(Int)= 0.35553280 Iteration 3 RMS(Cart)= 0.03211417 RMS(Int)= 0.31834717 Iteration 4 RMS(Cart)= 0.03242030 RMS(Int)= 0.28121466 Iteration 5 RMS(Cart)= 0.03277617 RMS(Int)= 0.24408228 Iteration 6 RMS(Cart)= 0.03299006 RMS(Int)= 0.20695076 Iteration 7 RMS(Cart)= 0.03311627 RMS(Int)= 0.16982111 Iteration 8 RMS(Cart)= 0.03317834 RMS(Int)= 0.13269496 Iteration 9 RMS(Cart)= 0.03319196 RMS(Int)= 0.09557637 Iteration 10 RMS(Cart)= 0.03317367 RMS(Int)= 0.05847989 Iteration 11 RMS(Cart)= 0.03314110 RMS(Int)= 0.02152128 Iteration 12 RMS(Cart)= 0.01906263 RMS(Int)= 0.00134535 Iteration 13 RMS(Cart)= 0.00114840 RMS(Int)= 0.00069269 Iteration 14 RMS(Cart)= 0.00000305 RMS(Int)= 0.00069268 Iteration 15 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88910 -0.00013 -0.00959 0.10210 0.09251 2.98161 R2 2.84324 0.00002 0.00217 -0.02001 -0.01784 2.82541 R3 2.86617 -0.00152 -0.00509 0.04589 0.04080 2.90696 R4 2.85669 -0.00090 -0.00140 -0.00223 -0.00363 2.85306 R5 2.07030 0.00005 0.00173 -0.02114 -0.01940 2.05090 R6 2.07412 -0.00028 0.00060 -0.00580 -0.00520 2.06891 R7 2.61132 0.00127 0.00669 -0.05993 -0.05324 2.55807 R8 2.05988 0.00040 0.00099 -0.00561 -0.00463 2.05525 R9 2.06008 0.00028 0.00058 -0.00361 -0.00304 2.05704 R10 2.05889 0.00032 0.00067 -0.00365 -0.00298 2.05591 R11 2.05498 0.00050 0.00070 -0.00395 -0.00325 2.05173 R12 2.05931 0.00037 0.00125 -0.00890 -0.00765 2.05166 R13 2.05763 0.00058 0.00161 -0.01138 -0.00976 2.04787 R14 2.05417 0.00060 0.00116 -0.00657 -0.00541 2.04876 R15 2.06015 0.00037 0.00085 -0.00442 -0.00357 2.05658 R16 2.05770 0.00050 0.00153 -0.01057 -0.00905 2.04865 R17 1.82640 -0.00005 0.00115 -0.01258 -0.01143 1.81497 A1 1.89638 -0.00022 -0.00239 0.02231 0.02016 1.91653 A2 1.90240 0.00018 0.00479 -0.05383 -0.04914 1.85326 A3 1.91513 0.00007 0.00110 -0.00594 -0.00543 1.90970 A4 1.91907 -0.00004 -0.00299 0.02307 0.02025 1.93932 A5 1.91852 0.00019 -0.00048 0.01402 0.01341 1.93193 A6 1.91219 -0.00018 -0.00001 -0.00009 -0.00082 1.91138 A7 1.85747 0.00012 0.00245 -0.01584 -0.01621 1.84126 A8 1.84651 0.00024 0.00395 -0.05122 -0.04549 1.80103 A9 1.87625 -0.00132 -0.01639 0.16204 0.14488 2.02113 A10 1.91487 0.00003 0.00211 -0.01201 -0.01141 1.90346 A11 1.98693 0.00069 0.00140 -0.00563 -0.00782 1.97911 A12 1.97220 0.00016 0.00583 -0.07242 -0.06513 1.90706 A13 1.90613 0.00003 -0.00035 0.00463 0.00422 1.91035 A14 1.90565 0.00002 0.00018 -0.00025 -0.00007 1.90559 A15 1.89774 -0.00023 -0.00172 0.01770 0.01593 1.91366 A16 1.92340 -0.00003 0.00028 -0.00435 -0.00407 1.91934 A17 1.91686 0.00004 -0.00056 0.00070 0.00003 1.91689 A18 1.91379 0.00016 0.00214 -0.01802 -0.01587 1.89792 A19 1.88710 0.00092 0.00747 -0.05472 -0.04764 1.83945 A20 1.89484 0.00010 0.00127 -0.00768 -0.00654 1.88830 A21 1.89023 0.00031 0.00043 -0.00601 -0.00582 1.88441 A22 1.92849 -0.00046 -0.00496 0.03251 0.02726 1.95575 A23 1.93610 -0.00051 -0.00108 0.00845 0.00680 1.94291 A24 1.92577 -0.00031 -0.00279 0.02456 0.02177 1.94754 A25 1.89156 0.00020 0.00108 -0.01888 -0.01784 1.87372 A26 1.89669 0.00008 0.00067 -0.00012 0.00052 1.89721 A27 1.89135 0.00049 0.00114 0.00046 0.00158 1.89293 A28 1.92396 0.00001 0.00137 -0.00085 0.00047 1.92443 A29 1.93645 -0.00040 -0.00182 0.00674 0.00489 1.94135 A30 1.92281 -0.00035 -0.00234 0.01200 0.00964 1.93245 A31 1.93751 -0.00024 -0.00629 0.06162 0.05533 1.99285 D1 1.02504 0.00008 0.01764 -0.02309 -0.00583 1.01921 D2 -1.01127 -0.00012 0.01218 0.02215 0.03388 -0.97739 D3 -3.12304 0.00024 0.01177 0.05026 0.06304 -3.06000 D4 3.11619 0.00000 0.01541 -0.01360 0.00114 3.11734 D5 1.07988 -0.00020 0.00995 0.03164 0.04085 1.12074 D6 -1.03188 0.00017 0.00954 0.05975 0.07001 -0.96187 D7 -1.07299 -0.00007 0.01902 -0.05028 -0.03152 -1.10452 D8 -3.10930 -0.00027 0.01357 -0.00504 0.00819 -3.10112 D9 1.06212 0.00010 0.01315 0.02307 0.03735 1.09946 D10 -1.08140 -0.00005 0.02482 -0.11037 -0.08550 -1.16690 D11 1.02282 -0.00005 0.02505 -0.11302 -0.08794 0.93489 D12 3.11030 0.00002 0.02672 -0.12450 -0.09779 3.01252 D13 3.12105 -0.00011 0.02219 -0.07198 -0.04980 3.07125 D14 -1.05792 -0.00011 0.02243 -0.07463 -0.05224 -1.11016 D15 1.02956 -0.00004 0.02410 -0.08611 -0.06209 0.96748 D16 1.01453 0.00002 0.02441 -0.09550 -0.07105 0.94348 D17 3.11876 0.00002 0.02464 -0.09815 -0.07349 3.04527 D18 -1.07695 0.00009 0.02631 -0.10963 -0.08334 -1.16029 D19 0.95028 0.00025 0.07520 -0.42436 -0.34905 0.60123 D20 -1.14243 0.00022 0.07611 -0.42746 -0.35125 -1.49369 D21 3.04949 0.00035 0.07848 -0.44908 -0.37027 2.67923 D22 3.02734 0.00007 0.07340 -0.41606 -0.34283 2.68451 D23 0.93462 0.00003 0.07430 -0.41917 -0.34503 0.58959 D24 -1.15664 0.00016 0.07667 -0.44079 -0.36404 -1.52068 D25 -1.14553 0.00016 0.07092 -0.38421 -0.31347 -1.45899 D26 3.04494 0.00013 0.07182 -0.38731 -0.31567 2.72927 D27 0.95368 0.00026 0.07419 -0.40894 -0.33468 0.61900 D28 -1.04628 -0.00010 0.03290 -0.10582 -0.07285 -1.11913 D29 1.04463 0.00006 0.03557 -0.11785 -0.08219 0.96245 D30 3.13405 -0.00003 0.03381 -0.10323 -0.06934 3.06470 D31 -3.13080 0.00000 0.03545 -0.13821 -0.10276 3.04963 D32 -1.03988 0.00017 0.03813 -0.15024 -0.11210 -1.15198 D33 1.04953 0.00008 0.03636 -0.13562 -0.09925 0.95028 D34 1.04173 0.00005 0.03946 -0.17554 -0.13618 0.90556 D35 3.13265 0.00022 0.04213 -0.18757 -0.14552 2.98713 D36 -1.06112 0.00013 0.04036 -0.17295 -0.13268 -1.19380 D37 -2.55239 0.00042 -0.16989 2.46136 2.28963 -0.26276 D38 -0.49964 0.00010 -0.17681 2.54595 2.36924 1.86960 D39 1.70001 0.00086 -0.16761 2.46266 2.29679 -2.28638 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 1.979679 0.001800 NO RMS Displacement 0.307052 0.001200 NO Predicted change in Energy=-1.859709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.709802 0.546154 -0.021558 2 6 0 -0.482998 1.531480 -0.137918 3 1 0 -0.557980 2.190603 0.721028 4 1 0 -0.705269 2.101043 -1.046118 5 6 0 -2.985701 1.325406 -0.004418 6 1 0 -3.039931 1.911526 0.910120 7 1 0 -3.014064 1.984254 -0.870463 8 1 0 -3.831623 0.643250 -0.056287 9 6 0 -1.638936 -0.373981 -1.252288 10 1 0 -0.579990 -0.516343 -1.445091 11 1 0 -2.140171 0.123629 -2.076833 12 1 0 -2.122480 -1.309937 -0.998239 13 6 0 -1.572505 -0.280205 1.234509 14 1 0 -0.683213 -0.890503 1.124532 15 1 0 -1.465971 0.391435 2.084179 16 1 0 -2.459586 -0.894408 1.339937 17 8 0 0.731870 0.947616 -0.262953 18 1 0 0.743968 0.013175 -0.041317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.577801 0.000000 3 H 2.140640 1.085290 0.000000 4 H 2.115771 1.094821 1.775534 0.000000 5 C 1.495141 2.514719 2.677437 2.624332 0.000000 6 H 2.121676 2.789395 2.504740 3.051791 1.087593 7 H 2.118932 2.673560 2.933901 2.318411 1.088540 8 H 2.124325 3.465387 3.703412 3.588734 1.087939 9 C 1.538299 2.491745 3.411675 2.653296 2.501773 10 H 2.105188 2.431396 3.467003 2.650581 3.354850 11 H 2.141938 2.913359 3.821483 2.651694 2.540491 12 H 2.137588 3.391416 4.202061 3.693990 2.945821 13 C 1.509777 2.520474 2.719892 3.409355 2.471852 14 H 2.105087 2.738589 3.109938 3.696154 3.389134 15 H 2.125446 2.683963 2.433030 3.646942 2.746656 16 H 2.119213 3.460620 3.676472 4.212317 2.647954 17 O 2.486202 1.353675 2.043758 2.002276 3.745650 18 H 2.511064 1.954490 2.649043 2.732967 3.953953 6 7 8 9 10 6 H 0.000000 7 H 1.782256 0.000000 8 H 1.780237 1.769061 0.000000 9 C 3.444174 2.756455 2.696860 0.000000 10 H 4.182448 3.536651 3.721095 1.085728 0.000000 11 H 3.595557 2.383473 2.685819 1.085692 1.800785 12 H 3.855045 3.415105 2.761047 1.083684 1.791297 13 C 2.657490 3.411272 2.760894 2.489451 2.867247 14 H 3.667623 4.204415 3.695837 2.613326 2.598771 15 H 2.483232 3.696428 3.200205 3.427505 3.750302 16 H 2.897380 3.671513 2.489240 2.768382 3.381153 17 O 4.065920 3.933918 4.578298 2.888965 2.293817 18 H 4.338993 4.323823 4.618793 2.700846 2.000958 11 12 13 14 15 11 H 0.000000 12 H 1.794098 0.000000 13 C 3.383831 2.519521 0.000000 14 H 3.660591 2.598763 1.084158 0.000000 15 H 4.223776 3.581476 1.088296 1.782413 0.000000 16 H 3.579489 2.398618 1.084100 1.789389 1.787333 17 O 3.495387 3.712748 3.009997 2.703009 3.263261 18 H 3.531824 3.298916 2.660799 2.052483 3.089441 16 17 18 16 H 0.000000 17 O 4.018420 0.000000 18 H 3.604765 0.960442 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.420354 0.003056 -0.005947 2 6 0 0.916221 -0.803973 -0.233378 3 1 0 0.831530 -1.230984 -1.227532 4 1 0 0.852068 -1.607470 0.507506 5 6 0 -1.594407 -0.912929 -0.140177 6 1 0 -1.672455 -1.253227 -1.170208 7 1 0 -1.460919 -1.765126 0.523795 8 1 0 -2.503150 -0.386894 0.144576 9 6 0 -0.332386 0.586653 1.414631 10 1 0 0.717348 0.818684 1.566378 11 1 0 -0.688833 -0.164820 2.112457 12 1 0 -0.942393 1.481769 1.446694 13 6 0 -0.504180 1.128250 -1.009111 14 1 0 0.316251 1.806531 -0.803620 15 1 0 -0.407098 0.711571 -2.009781 16 1 0 -1.461558 1.622928 -0.890807 17 8 0 2.062986 -0.110581 -0.042138 18 1 0 1.946308 0.842288 -0.012524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287025 2.6406281 2.6243316 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3469717336 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= 150 RedAO= T EigKep= 4.59D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931537 -0.362744 -0.025096 0.005135 Ang= -42.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.373073640 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 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 0.016697564 -0.005511815 -0.008870314 2 6 -0.028932070 0.011014604 -0.006466589 3 1 -0.000896255 0.002056505 0.008505073 4 1 0.000455676 0.002112406 0.000244223 5 6 -0.000329888 0.003239728 -0.001020784 6 1 0.000244861 0.001227225 0.001912746 7 1 0.000741777 0.001392522 -0.000974498 8 1 -0.000241408 -0.002964403 0.001122468 9 6 -0.002546311 0.008592367 0.015257011 10 1 -0.001274962 -0.004206547 -0.007154348 11 1 0.001241068 -0.000193906 -0.003346249 12 1 -0.002809492 -0.003471388 -0.002193480 13 6 0.000529415 0.008648007 -0.006066250 14 1 0.001189625 -0.005700792 0.003979868 15 1 -0.000263753 0.000239629 0.001794920 16 1 -0.001585183 -0.003999174 0.001115746 17 8 0.011823944 -0.010242245 -0.004842115 18 1 0.005955391 -0.002232724 0.007002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.028932070 RMS 0.006755077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021137405 RMS 0.003952463 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 16 DE= 2.04D-02 DEPred=-1.86D-03 R=-1.10D+01 Trust test=-1.10D+01 RLast= 4.17D+00 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96561. Iteration 1 RMS(Cart)= 0.11020984 RMS(Int)= 0.38270447 Iteration 2 RMS(Cart)= 0.05841719 RMS(Int)= 0.34287909 Iteration 3 RMS(Cart)= 0.03405131 RMS(Int)= 0.30570488 Iteration 4 RMS(Cart)= 0.03421585 RMS(Int)= 0.26856863 Iteration 5 RMS(Cart)= 0.03432923 RMS(Int)= 0.23143154 Iteration 6 RMS(Cart)= 0.03431461 RMS(Int)= 0.19429464 Iteration 7 RMS(Cart)= 0.03420500 RMS(Int)= 0.15715946 Iteration 8 RMS(Cart)= 0.03402152 RMS(Int)= 0.12002825 Iteration 9 RMS(Cart)= 0.03378320 RMS(Int)= 0.08290660 Iteration 10 RMS(Cart)= 0.03351253 RMS(Int)= 0.04581760 Iteration 11 RMS(Cart)= 0.03323536 RMS(Int)= 0.00916368 Iteration 12 RMS(Cart)= 0.00810258 RMS(Int)= 0.00021577 Iteration 13 RMS(Cart)= 0.00020816 RMS(Int)= 0.00002324 Iteration 14 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98161 -0.00765 -0.08933 0.00000 -0.08933 2.89228 R2 2.82541 0.00117 0.01722 0.00000 0.01722 2.84263 R3 2.90696 -0.00273 -0.03939 0.00000 -0.03939 2.86757 R4 2.85306 0.00112 0.00350 0.00000 0.00350 2.85657 R5 2.05090 0.00804 0.01874 0.00000 0.01874 2.06964 R6 2.06891 0.00080 0.00502 0.00000 0.00502 2.07394 R7 2.55807 0.02114 0.05141 0.00000 0.05141 2.60948 R8 2.05525 0.00226 0.00447 0.00000 0.00447 2.05972 R9 2.05704 0.00160 0.00293 0.00000 0.00293 2.05997 R10 2.05591 0.00199 0.00288 0.00000 0.00288 2.05879 R11 2.05173 0.00058 0.00314 0.00000 0.00314 2.05487 R12 2.05166 0.00188 0.00738 0.00000 0.00738 2.05904 R13 2.04787 0.00374 0.00943 0.00000 0.00943 2.05729 R14 2.04876 0.00378 0.00523 0.00000 0.00523 2.05399 R15 2.05658 0.00152 0.00345 0.00000 0.00345 2.06003 R16 2.04865 0.00367 0.00874 0.00000 0.00874 2.05739 R17 1.81497 0.00386 0.01103 0.00000 0.01103 1.82601 A1 1.91653 -0.00438 -0.01946 0.00000 -0.01947 1.89706 A2 1.85326 0.00641 0.04745 0.00000 0.04745 1.90071 A3 1.90970 0.00009 0.00524 0.00000 0.00526 1.91497 A4 1.93932 -0.00250 -0.01955 0.00000 -0.01956 1.91976 A5 1.93193 0.00112 -0.01295 0.00000 -0.01295 1.91898 A6 1.91138 -0.00055 0.00079 0.00000 0.00081 1.91219 A7 1.84126 -0.00102 0.01565 0.00000 0.01574 1.85700 A8 1.80103 0.00041 0.04392 0.00000 0.04387 1.84490 A9 2.02113 0.00020 -0.13990 0.00000 -0.13988 1.88125 A10 1.90346 0.00053 0.01102 0.00000 0.01107 1.91453 A11 1.97911 -0.00175 0.00755 0.00000 0.00768 1.98678 A12 1.90706 0.00181 0.06289 0.00000 0.06285 1.96992 A13 1.91035 -0.00011 -0.00407 0.00000 -0.00407 1.90628 A14 1.90559 0.00003 0.00007 0.00000 0.00007 1.90565 A15 1.91366 -0.00293 -0.01538 0.00000 -0.01538 1.89829 A16 1.91934 0.00011 0.00393 0.00000 0.00393 1.92326 A17 1.91689 0.00097 -0.00003 0.00000 -0.00003 1.91686 A18 1.89792 0.00191 0.01533 0.00000 0.01533 1.91324 A19 1.83945 0.01209 0.04601 0.00000 0.04602 1.88547 A20 1.88830 0.00084 0.00631 0.00000 0.00632 1.89462 A21 1.88441 0.00216 0.00562 0.00000 0.00563 1.89004 A22 1.95575 -0.00626 -0.02632 0.00000 -0.02631 1.92944 A23 1.94291 -0.00468 -0.00657 0.00000 -0.00655 1.93636 A24 1.94754 -0.00277 -0.02102 0.00000 -0.02102 1.92652 A25 1.87372 0.00803 0.01723 0.00000 0.01723 1.89095 A26 1.89721 0.00004 -0.00050 0.00000 -0.00050 1.89671 A27 1.89293 0.00108 -0.00152 0.00000 -0.00152 1.89141 A28 1.92443 -0.00270 -0.00045 0.00000 -0.00045 1.92398 A29 1.94135 -0.00484 -0.00472 0.00000 -0.00472 1.93662 A30 1.93245 -0.00115 -0.00931 0.00000 -0.00931 1.92314 A31 1.99285 0.00811 -0.05343 0.00000 -0.05343 1.93942 D1 1.01921 0.00017 0.00563 0.00000 0.00565 1.02485 D2 -0.97739 -0.00019 -0.03272 0.00000 -0.03270 -1.01009 D3 -3.06000 -0.00280 -0.06087 0.00000 -0.06091 -3.12091 D4 3.11734 -0.00144 -0.00110 0.00000 -0.00108 3.11626 D5 1.12074 -0.00180 -0.03945 0.00000 -0.03942 1.08132 D6 -0.96187 -0.00442 -0.06760 0.00000 -0.06763 -1.02950 D7 -1.10452 0.00151 0.03044 0.00000 0.03045 -1.07407 D8 -3.10112 0.00115 -0.00791 0.00000 -0.00789 -3.10901 D9 1.09946 -0.00146 -0.03606 0.00000 -0.03610 1.06336 D10 -1.16690 0.00178 0.08256 0.00000 0.08255 -1.08434 D11 0.93489 0.00187 0.08491 0.00000 0.08491 1.01980 D12 3.01252 0.00247 0.09442 0.00000 0.09442 3.10694 D13 3.07125 -0.00190 0.04809 0.00000 0.04809 3.11933 D14 -1.11016 -0.00180 0.05044 0.00000 0.05044 -1.05971 D15 0.96748 -0.00120 0.05995 0.00000 0.05996 1.02743 D16 0.94348 -0.00026 0.06861 0.00000 0.06861 1.01209 D17 3.04527 -0.00017 0.07096 0.00000 0.07096 3.11623 D18 -1.16029 0.00043 0.08047 0.00000 0.08047 -1.07981 D19 0.60123 0.00189 0.33705 0.00000 0.33705 0.93828 D20 -1.49369 0.00226 0.33918 0.00000 0.33917 -1.15452 D21 2.67923 0.00386 0.35753 0.00000 0.35752 3.03675 D22 2.68451 -0.00087 0.33104 0.00000 0.33105 3.01555 D23 0.58959 -0.00050 0.33316 0.00000 0.33317 0.92276 D24 -1.52068 0.00109 0.35152 0.00000 0.35152 -1.16916 D25 -1.45899 -0.00150 0.30268 0.00000 0.30269 -1.15630 D26 2.72927 -0.00113 0.30481 0.00000 0.30482 3.03409 D27 0.61900 0.00046 0.32317 0.00000 0.32317 0.94217 D28 -1.11913 -0.00463 0.07034 0.00000 0.07034 -1.04879 D29 0.96245 -0.00330 0.07936 0.00000 0.07936 1.04180 D30 3.06470 -0.00403 0.06696 0.00000 0.06696 3.13166 D31 3.04963 0.00005 0.09922 0.00000 0.09922 -3.13433 D32 -1.15198 0.00138 0.10824 0.00000 0.10824 -1.04374 D33 0.95028 0.00065 0.09584 0.00000 0.09584 1.04612 D34 0.90556 0.00282 0.13149 0.00000 0.13150 1.03705 D35 2.98713 0.00415 0.14051 0.00000 0.14051 3.12765 D36 -1.19380 0.00342 0.12811 0.00000 0.12812 -1.06568 D37 -0.26276 -0.00253 -2.21088 0.00000 -2.21082 -2.47358 D38 1.86960 -0.00525 -2.28776 0.00000 -2.28777 -0.41817 D39 -2.28638 -0.00445 -2.21780 0.00000 -2.21786 1.77894 Item Value Threshold Converged? Maximum Force 0.021137 0.000450 NO RMS Force 0.003952 0.000300 NO Maximum Displacement 1.955242 0.001800 NO RMS Displacement 0.302161 0.001200 NO Predicted change in Energy=-3.436015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.713249 0.496056 -0.056611 2 6 0 -0.509856 1.437447 -0.146902 3 1 0 -0.544681 2.070319 0.746257 4 1 0 -0.678722 2.050494 -1.041396 5 6 0 -2.968052 1.322822 0.012034 6 1 0 -2.945718 1.934747 0.913730 7 1 0 -3.027635 1.957604 -0.872161 8 1 0 -3.827413 0.653786 0.040650 9 6 0 -1.740437 -0.386785 -1.290515 10 1 0 -0.771068 -0.871465 -1.378988 11 1 0 -1.935797 0.239356 -2.160578 12 1 0 -2.533481 -1.122327 -1.166963 13 6 0 -1.595090 -0.365655 1.179720 14 1 0 -0.678311 -0.944938 1.106581 15 1 0 -1.562496 0.282853 2.055358 16 1 0 -2.465302 -1.018155 1.227612 17 8 0 0.628020 0.660192 -0.236019 18 1 0 1.354906 1.047844 0.269015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.530531 0.000000 3 H 2.118597 1.095205 0.000000 4 H 2.111001 1.097480 1.792781 0.000000 5 C 1.504256 2.465995 2.640182 2.623024 0.000000 6 H 2.128468 2.702901 2.410685 2.995861 1.089958 7 H 2.128110 2.671287 2.965980 2.356832 1.090092 8 H 2.122269 3.414013 3.644280 3.610522 1.089463 9 C 1.517454 2.479920 3.408172 2.670136 2.475163 10 H 2.122851 2.630083 3.636208 2.942845 3.402437 11 H 2.131220 2.742922 3.706389 2.472453 2.638123 12 H 2.127164 3.418776 4.220039 3.677321 2.749116 13 C 1.511629 2.487738 2.687977 3.407472 2.469711 14 H 2.121456 2.697287 3.039650 3.685976 3.403481 15 H 2.128049 2.700201 2.438182 3.673621 2.689292 16 H 2.123122 3.426812 3.668673 4.213890 2.685249 17 O 2.353863 1.380879 2.080518 2.071026 3.665016 18 H 3.134339 1.949901 2.209445 2.618803 4.339311 6 7 8 9 10 6 H 0.000000 7 H 1.787915 0.000000 8 H 1.783401 1.781239 0.000000 9 C 3.420660 2.707039 2.685193 0.000000 10 H 4.226167 3.654121 3.699055 1.087390 0.000000 11 H 3.653172 2.409254 2.931786 1.089599 1.789245 12 H 3.720877 3.133221 2.507423 1.088672 1.792760 13 C 2.680820 3.414665 2.705551 2.474598 2.735296 14 H 3.670274 4.226049 3.689034 2.680619 2.488384 15 H 2.438313 3.677198 3.053929 3.416862 3.708576 16 H 3.008148 3.685161 2.461628 2.695371 3.112283 17 O 3.964595 3.930873 4.464019 2.796016 2.368500 18 H 4.438200 4.619157 5.202294 3.751192 3.304455 11 12 13 14 15 11 H 0.000000 12 H 1.788485 0.000000 13 C 3.411702 2.638191 0.000000 14 H 3.695694 2.939749 1.086923 0.000000 15 H 4.232654 3.647011 1.090122 1.785898 0.000000 16 H 3.652607 2.397809 1.088723 1.792580 1.786853 17 O 3.233293 3.746881 2.828232 2.466884 3.192359 18 H 4.169569 4.678807 3.395562 2.967603 3.505348 16 17 18 16 H 0.000000 17 O 3.811522 0.000000 18 H 4.447611 0.966281 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.392546 -0.000891 -0.006218 2 6 0 0.886401 -0.658794 0.517214 3 1 0 0.865482 -1.696613 0.167975 4 1 0 0.806225 -0.635118 1.611505 5 6 0 -1.577472 -0.760821 0.524105 6 1 0 -1.543545 -1.784383 0.151042 7 1 0 -1.547491 -0.756260 1.613775 8 1 0 -2.489003 -0.272523 0.181167 9 6 0 -0.439322 1.436648 0.477476 10 1 0 0.490138 1.920124 0.186316 11 1 0 -0.545847 1.434293 1.561853 12 1 0 -1.294272 1.925589 0.013575 13 6 0 -0.397657 -0.026739 -1.517617 14 1 0 0.471065 0.521985 -1.872056 15 1 0 -0.349423 -1.064113 -1.849121 16 1 0 -1.319460 0.436420 -1.865582 17 8 0 1.959804 0.068360 0.041944 18 1 0 2.693821 -0.511813 -0.199546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612102 2.7125961 2.7077018 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5535361738 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= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998243 0.059256 0.000477 -0.000102 Ang= 6.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.908179 0.417756 0.025432 -0.006607 Ang= 49.49 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393520085 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0096 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 0.000422396 -0.002096827 -0.000295447 2 6 -0.001128160 0.002695681 0.000793451 3 1 -0.000289405 0.000275588 -0.000099300 4 1 0.000124462 -0.000812252 -0.000069224 5 6 0.000164943 -0.000026110 -0.000392133 6 1 -0.000026210 0.000241475 0.000416869 7 1 0.000096093 0.000309210 -0.000195667 8 1 -0.000183712 -0.000377074 0.000114269 9 6 0.000245976 0.001952763 0.003228305 10 1 0.000171223 -0.000864567 -0.000548046 11 1 0.000220158 0.000072771 -0.000545912 12 1 -0.000644908 -0.000401290 -0.000450902 13 6 0.000354747 0.001559131 -0.001957922 14 1 0.000423247 -0.000693604 0.000042827 15 1 -0.000431660 0.000135467 0.000466337 16 1 -0.000237916 -0.000653647 0.000376421 17 8 0.001091831 -0.000952495 -0.001669699 18 1 -0.000373106 -0.000364218 0.000785771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228305 RMS 0.000921040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810627 RMS 0.000441801 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00116 0.00104 0.00271 0.00397 0.00562 Eigenvalues --- 0.04955 0.05062 0.05394 0.05667 0.05755 Eigenvalues --- 0.05825 0.05971 0.06127 0.06287 0.06630 Eigenvalues --- 0.06636 0.11027 0.12861 0.14569 0.14643 Eigenvalues --- 0.14869 0.15521 0.15919 0.15991 0.16002 Eigenvalues --- 0.16008 0.16114 0.16151 0.16303 0.16638 Eigenvalues --- 0.25119 0.28519 0.29344 0.34120 0.36212 Eigenvalues --- 0.36553 0.37141 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37262 0.37334 0.37383 0.37516 Eigenvalues --- 0.44913 0.46566 0.56540 RFO step: Lambda=-1.73976281D-03 EMin=-1.15645089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03911025 RMS(Int)= 0.04861422 Iteration 2 RMS(Cart)= 0.03271079 RMS(Int)= 0.01184703 Iteration 3 RMS(Cart)= 0.01050132 RMS(Int)= 0.00035499 Iteration 4 RMS(Cart)= 0.00033215 RMS(Int)= 0.00007071 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89228 0.00008 0.00000 0.02551 0.02551 2.91780 R2 2.84263 0.00004 0.00000 -0.00015 -0.00015 2.84248 R3 2.86757 -0.00181 0.00000 -0.00710 -0.00710 2.86047 R4 2.85657 -0.00107 0.00000 -0.01205 -0.01205 2.84452 R5 2.06964 0.00009 0.00000 -0.00347 -0.00347 2.06616 R6 2.07394 -0.00042 0.00000 -0.00701 -0.00701 2.06692 R7 2.60948 0.00139 0.00000 -0.00248 -0.00248 2.60700 R8 2.05972 0.00048 0.00000 0.00317 0.00317 2.06289 R9 2.05997 0.00033 0.00000 0.00211 0.00211 2.06209 R10 2.05879 0.00038 0.00000 0.00248 0.00248 2.06126 R11 2.05487 0.00058 0.00000 0.00351 0.00351 2.05838 R12 2.05904 0.00044 0.00000 0.00238 0.00238 2.06143 R13 2.05729 0.00069 0.00000 0.00362 0.00362 2.06092 R14 2.05399 0.00072 0.00000 0.00530 0.00530 2.05929 R15 2.06003 0.00044 0.00000 0.00320 0.00320 2.06324 R16 2.05739 0.00060 0.00000 0.00323 0.00323 2.06062 R17 1.82601 -0.00002 0.00000 -0.00153 -0.00153 1.82447 A1 1.89706 -0.00027 0.00000 -0.00144 -0.00144 1.89562 A2 1.90071 0.00023 0.00000 -0.00306 -0.00306 1.89765 A3 1.91497 0.00009 0.00000 0.00006 0.00005 1.91502 A4 1.91976 -0.00005 0.00000 0.00142 0.00142 1.92118 A5 1.91898 0.00022 0.00000 0.00531 0.00531 1.92429 A6 1.91219 -0.00023 0.00000 -0.00236 -0.00236 1.90983 A7 1.85700 0.00005 0.00000 -0.00302 -0.00333 1.85367 A8 1.84490 0.00028 0.00000 -0.00728 -0.00707 1.83782 A9 1.88125 -0.00122 0.00000 0.03111 0.03102 1.91227 A10 1.91453 0.00006 0.00000 0.00812 0.00812 1.92265 A11 1.98678 0.00077 0.00000 0.01194 0.01166 1.99844 A12 1.96992 -0.00001 0.00000 -0.03953 -0.03939 1.93053 A13 1.90628 0.00004 0.00000 0.00056 0.00056 1.90684 A14 1.90565 0.00001 0.00000 -0.00034 -0.00034 1.90531 A15 1.89829 -0.00026 0.00000 0.00015 0.00015 1.89844 A16 1.92326 -0.00003 0.00000 -0.00112 -0.00112 1.92214 A17 1.91686 0.00004 0.00000 -0.00228 -0.00228 1.91458 A18 1.91324 0.00019 0.00000 0.00304 0.00304 1.91629 A19 1.88547 0.00110 0.00000 0.01116 0.01113 1.89660 A20 1.89462 0.00012 0.00000 0.00401 0.00400 1.89861 A21 1.89004 0.00039 0.00000 0.00545 0.00542 1.89546 A22 1.92944 -0.00055 0.00000 -0.00784 -0.00786 1.92158 A23 1.93636 -0.00061 0.00000 -0.00647 -0.00652 1.92984 A24 1.92652 -0.00038 0.00000 -0.00540 -0.00541 1.92111 A25 1.89095 0.00027 0.00000 0.00111 0.00110 1.89205 A26 1.89671 0.00008 0.00000 0.00462 0.00459 1.90130 A27 1.89141 0.00058 0.00000 0.00956 0.00955 1.90096 A28 1.92398 0.00001 0.00000 0.00805 0.00802 1.93200 A29 1.93662 -0.00050 0.00000 -0.01424 -0.01423 1.92239 A30 1.92314 -0.00042 0.00000 -0.00851 -0.00853 1.91462 A31 1.93942 -0.00029 0.00000 0.00352 0.00352 1.94294 D1 1.02485 0.00005 0.00000 0.00029 0.00024 1.02510 D2 -1.01009 -0.00018 0.00000 -0.00415 -0.00417 -1.01426 D3 -3.12091 0.00031 0.00000 0.02995 0.03001 -3.09090 D4 3.11626 -0.00003 0.00000 -0.00063 -0.00067 3.11558 D5 1.08132 -0.00026 0.00000 -0.00508 -0.00509 1.07623 D6 -1.02950 0.00023 0.00000 0.02903 0.02909 -1.00041 D7 -1.07407 -0.00011 0.00000 -0.00534 -0.00539 -1.07945 D8 -3.10901 -0.00034 0.00000 -0.00978 -0.00980 -3.11881 D9 1.06336 0.00016 0.00000 0.02432 0.02438 1.08774 D10 -1.08434 -0.00005 0.00000 0.00779 0.00779 -1.07656 D11 1.01980 -0.00005 0.00000 0.00656 0.00656 1.02636 D12 3.10694 0.00004 0.00000 0.01013 0.01014 3.11707 D13 3.11933 -0.00014 0.00000 0.01154 0.01155 3.13088 D14 -1.05971 -0.00014 0.00000 0.01031 0.01031 -1.04940 D15 1.02743 -0.00006 0.00000 0.01389 0.01389 1.04132 D16 1.01209 0.00003 0.00000 0.01017 0.01016 1.02225 D17 3.11623 0.00003 0.00000 0.00894 0.00893 3.12516 D18 -1.07981 0.00012 0.00000 0.01251 0.01251 -1.06731 D19 0.93828 0.00029 0.00000 0.06897 0.06897 1.00724 D20 -1.15452 0.00025 0.00000 0.06966 0.06966 -1.08486 D21 3.03675 0.00041 0.00000 0.07071 0.07072 3.10747 D22 3.01555 0.00008 0.00000 0.06621 0.06620 3.08175 D23 0.92276 0.00004 0.00000 0.06690 0.06690 0.98966 D24 -1.16916 0.00020 0.00000 0.06795 0.06795 -1.10121 D25 -1.15630 0.00017 0.00000 0.07217 0.07216 -1.08414 D26 3.03409 0.00013 0.00000 0.07287 0.07286 3.10695 D27 0.94217 0.00029 0.00000 0.07391 0.07392 1.01609 D28 -1.04879 -0.00015 0.00000 0.04707 0.04706 -1.00173 D29 1.04180 0.00007 0.00000 0.06004 0.06005 1.10185 D30 3.13166 -0.00005 0.00000 0.05801 0.05802 -3.09351 D31 -3.13433 -0.00001 0.00000 0.04553 0.04551 -3.08882 D32 -1.04374 0.00020 0.00000 0.05850 0.05850 -0.98524 D33 1.04612 0.00009 0.00000 0.05647 0.05647 1.10259 D34 1.03705 0.00005 0.00000 0.04191 0.04190 1.07896 D35 3.12765 0.00027 0.00000 0.05489 0.05489 -3.10065 D36 -1.06568 0.00016 0.00000 0.05285 0.05286 -1.01282 D37 -2.47358 0.00048 0.00000 0.44721 0.44688 -2.02670 D38 -0.41817 0.00019 0.00000 0.47134 0.47151 0.05334 D39 1.77894 0.00091 0.00000 0.45895 0.45910 2.23804 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.334706 0.001800 NO RMS Displacement 0.068843 0.001200 NO Predicted change in Energy=-1.298556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.711748 0.503419 -0.060500 2 6 0 -0.508886 1.464611 -0.175674 3 1 0 -0.539740 2.099998 0.713585 4 1 0 -0.700965 2.061185 -1.072074 5 6 0 -2.972469 1.319779 0.021248 6 1 0 -2.939160 1.944939 0.915526 7 1 0 -3.053720 1.943684 -0.870313 8 1 0 -3.825950 0.642875 0.077456 9 6 0 -1.745079 -0.382565 -1.287367 10 1 0 -0.798428 -0.916794 -1.357436 11 1 0 -1.888269 0.243637 -2.169039 12 1 0 -2.574363 -1.083802 -1.187655 13 6 0 -1.563385 -0.350797 1.169986 14 1 0 -0.616979 -0.887027 1.104537 15 1 0 -1.582299 0.292268 2.052128 16 1 0 -2.393076 -1.057111 1.212150 17 8 0 0.653426 0.735170 -0.317623 18 1 0 1.246711 0.870725 0.431889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.544031 0.000000 3 H 2.126470 1.093366 0.000000 4 H 2.114615 1.093768 1.793342 0.000000 5 C 1.504175 2.475681 2.646931 2.627692 0.000000 6 H 2.130058 2.706966 2.412890 2.995593 1.091636 7 H 2.128626 2.681085 2.975443 2.364311 1.091210 8 H 2.123282 3.426694 3.650622 3.619192 1.090773 9 C 1.513698 2.485175 3.408779 2.666166 2.473244 10 H 2.129131 2.674226 3.668389 2.993207 3.410202 11 H 2.131802 2.714218 3.684308 2.432386 2.670379 12 H 2.129284 3.432886 4.229774 3.662502 2.719767 13 C 1.505255 2.493686 2.694911 3.404152 2.468996 14 H 2.118767 2.679706 3.013491 3.665602 3.404679 15 H 2.127097 2.736732 2.479217 3.696817 2.666989 16 H 2.125817 3.440248 3.694693 4.219560 2.720947 17 O 2.390370 1.379566 2.085615 2.040070 3.688322 18 H 3.021563 1.950372 2.186748 2.733595 4.262834 6 7 8 9 10 6 H 0.000000 7 H 1.789510 0.000000 8 H 1.784413 1.785136 0.000000 9 C 3.419919 2.701465 2.691522 0.000000 10 H 4.235399 3.675046 3.695588 1.089246 0.000000 11 H 3.676049 2.436211 2.993449 1.090861 1.786911 12 H 3.705363 3.081584 2.479594 1.090590 1.791832 13 C 2.688477 3.412998 2.701889 2.464265 2.700624 14 H 3.667190 4.225004 3.700403 2.692266 2.468830 15 H 2.421624 3.665095 3.009356 3.410884 3.701542 16 H 3.065697 3.711856 2.496119 2.668801 3.027435 17 O 3.986336 3.938134 4.497712 2.818255 2.432710 18 H 4.348488 4.619597 5.090130 3.671156 3.252615 11 12 13 14 15 11 H 0.000000 12 H 1.787718 0.000000 13 C 3.407049 2.667928 0.000000 14 H 3.689292 3.020632 1.089729 0.000000 15 H 4.232521 3.657042 1.091818 1.794577 0.000000 16 H 3.657760 2.406790 1.090433 1.787464 1.784306 17 O 3.182696 3.805816 2.882110 2.503596 3.287910 18 H 4.121427 4.587342 3.151752 2.648677 3.311054 16 17 18 16 H 0.000000 17 O 3.851448 0.000000 18 H 4.192064 0.965469 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.398437 0.000062 -0.009352 2 6 0 0.895004 -0.681088 0.487715 3 1 0 0.869260 -1.703624 0.101442 4 1 0 0.816562 -0.688157 1.578644 5 6 0 -1.578668 -0.779784 0.501961 6 1 0 -1.541946 -1.793747 0.099220 7 1 0 -1.544706 -0.807306 1.592295 8 1 0 -2.494346 -0.286569 0.173237 9 6 0 -0.439217 1.415208 0.526352 10 1 0 0.455007 1.940156 0.192808 11 1 0 -0.467192 1.377532 1.616203 12 1 0 -1.335871 1.905590 0.145664 13 6 0 -0.408667 0.033956 -1.514190 14 1 0 0.484836 0.557993 -1.852640 15 1 0 -0.421376 -0.990480 -1.891596 16 1 0 -1.302624 0.560458 -1.849869 17 8 0 1.989454 0.055541 0.084280 18 1 0 2.545104 -0.446357 -0.525213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562999 2.6894617 2.6845617 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0352159307 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= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.019927 -0.003545 0.000821 Ang= -2.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394462339 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0097 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 0.000128567 -0.001777446 -0.001283622 2 6 0.001699696 -0.000499936 -0.000663757 3 1 0.000133654 0.000333062 0.000238784 4 1 -0.000407437 -0.000149372 -0.000190125 5 6 -0.000237594 0.000025018 0.000237616 6 1 0.000085550 -0.000266653 -0.000483597 7 1 -0.000012378 -0.000293006 0.000313970 8 1 0.000307352 0.000318192 -0.000124037 9 6 -0.000330447 0.000153991 0.000515036 10 1 -0.000274218 0.000671605 0.000296911 11 1 0.000055437 -0.000013194 0.000273403 12 1 0.000132049 0.000489519 0.000088210 13 6 0.000078435 -0.000064324 0.000518798 14 1 -0.000670745 0.000250073 0.000198268 15 1 0.000368962 -0.000358113 -0.000329045 16 1 0.000206362 0.000241456 -0.000092206 17 8 -0.001363704 0.001461049 -0.000645791 18 1 0.000100458 -0.000521920 0.001131185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777446 RMS 0.000581774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703980 RMS 0.000362809 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -9.42D-04 DEPred=-1.30D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 3.5676D-01 2.5286D+00 Trust test= 7.26D-01 RLast= 8.43D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00168 0.00357 0.00401 0.00565 Eigenvalues --- 0.04940 0.05062 0.05385 0.05732 0.05757 Eigenvalues --- 0.05833 0.05976 0.06117 0.06378 0.06555 Eigenvalues --- 0.06600 0.11217 0.13323 0.14648 0.14796 Eigenvalues --- 0.15504 0.15621 0.15942 0.15996 0.16006 Eigenvalues --- 0.16088 0.16118 0.16163 0.16530 0.17010 Eigenvalues --- 0.25250 0.28743 0.29433 0.34529 0.36357 Eigenvalues --- 0.37135 0.37170 0.37224 0.37230 0.37231 Eigenvalues --- 0.37247 0.37262 0.37337 0.37389 0.40755 Eigenvalues --- 0.45297 0.48591 0.58017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.99783396D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67836 -1.67836 Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.05024568 RMS(Int)= 0.27016194 Iteration 2 RMS(Cart)= 0.03151838 RMS(Int)= 0.23311193 Iteration 3 RMS(Cart)= 0.03292122 RMS(Int)= 0.19599426 Iteration 4 RMS(Cart)= 0.03351207 RMS(Int)= 0.15887112 Iteration 5 RMS(Cart)= 0.03373963 RMS(Int)= 0.12174947 Iteration 6 RMS(Cart)= 0.03381523 RMS(Int)= 0.08463768 Iteration 7 RMS(Cart)= 0.03381992 RMS(Int)= 0.04756205 Iteration 8 RMS(Cart)= 0.03379190 RMS(Int)= 0.01090370 Iteration 9 RMS(Cart)= 0.00990098 RMS(Int)= 0.00095168 Iteration 10 RMS(Cart)= 0.00031695 RMS(Int)= 0.00089337 Iteration 11 RMS(Cart)= 0.00000022 RMS(Int)= 0.00089337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91780 0.00052 0.02798 0.05926 0.08724 3.00503 R2 2.84248 -0.00024 -0.00017 -0.00452 -0.00468 2.83780 R3 2.86047 -0.00170 -0.00778 -0.01275 -0.02053 2.83994 R4 2.84452 0.00020 -0.01321 -0.01701 -0.03022 2.81430 R5 2.06616 0.00038 -0.00381 -0.00609 -0.00990 2.05627 R6 2.06692 0.00015 -0.00769 -0.01266 -0.02035 2.04657 R7 2.60700 -0.00161 -0.00272 -0.01790 -0.02062 2.58638 R8 2.06289 -0.00055 0.00348 0.00205 0.00553 2.06842 R9 2.06209 -0.00042 0.00232 0.00154 0.00386 2.06595 R10 2.06126 -0.00044 0.00272 0.00163 0.00435 2.06561 R11 2.05838 -0.00059 0.00385 0.00372 0.00757 2.06594 R12 2.06143 -0.00024 0.00261 0.00163 0.00424 2.06567 R13 2.06092 -0.00041 0.00397 0.00295 0.00693 2.06784 R14 2.05929 -0.00072 0.00582 0.00464 0.01046 2.06975 R15 2.06324 -0.00048 0.00351 0.00263 0.00614 2.06938 R16 2.06062 -0.00032 0.00354 0.00251 0.00606 2.06668 R17 1.82447 0.00087 -0.00168 -0.00079 -0.00247 1.82200 A1 1.89562 -0.00007 -0.00158 -0.00407 -0.00568 1.88994 A2 1.89765 0.00012 -0.00336 -0.00986 -0.01322 1.88443 A3 1.91502 -0.00002 0.00006 0.00467 0.00470 1.91972 A4 1.92118 -0.00017 0.00156 0.00310 0.00459 1.92578 A5 1.92429 -0.00002 0.00582 0.00678 0.01260 1.93689 A6 1.90983 0.00015 -0.00259 -0.00084 -0.00349 1.90634 A7 1.85367 -0.00001 -0.00366 -0.00670 -0.01430 1.83937 A8 1.83782 -0.00018 -0.00776 -0.02142 -0.02631 1.81152 A9 1.91227 -0.00006 0.03401 0.07214 0.10466 2.01693 A10 1.92265 0.00006 0.00891 0.01394 0.02275 1.94540 A11 1.99844 -0.00016 0.01279 0.02271 0.03181 2.03026 A12 1.93053 0.00034 -0.04319 -0.07969 -0.12059 1.80994 A13 1.90684 -0.00009 0.00062 0.00054 0.00116 1.90800 A14 1.90531 -0.00001 -0.00037 -0.00156 -0.00194 1.90338 A15 1.89844 0.00010 0.00017 0.00234 0.00250 1.90094 A16 1.92214 0.00002 -0.00123 -0.00240 -0.00363 1.91851 A17 1.91458 0.00006 -0.00250 -0.00041 -0.00292 1.91166 A18 1.91629 -0.00008 0.00334 0.00155 0.00488 1.92117 A19 1.89660 -0.00060 0.01221 0.00484 0.01689 1.91349 A20 1.89861 -0.00011 0.00438 0.00224 0.00655 1.90517 A21 1.89546 -0.00019 0.00594 0.01049 0.01628 1.91174 A22 1.92158 0.00024 -0.00862 -0.00580 -0.01450 1.90707 A23 1.92984 0.00049 -0.00715 -0.00564 -0.01302 1.91682 A24 1.92111 0.00015 -0.00594 -0.00563 -0.01164 1.90946 A25 1.89205 0.00024 0.00120 0.00598 0.00706 1.89910 A26 1.90130 0.00019 0.00504 0.00851 0.01331 1.91461 A27 1.90096 -0.00018 0.01047 0.01254 0.02295 1.92391 A28 1.93200 -0.00026 0.00879 0.00718 0.01568 1.94768 A29 1.92239 -0.00006 -0.01561 -0.02329 -0.03884 1.88355 A30 1.91462 0.00008 -0.00935 -0.01021 -0.01973 1.89488 A31 1.94294 -0.00014 0.00387 0.01085 0.01471 1.95765 D1 1.02510 0.00003 0.00027 -0.07746 -0.07770 0.94739 D2 -1.01426 0.00005 -0.00458 -0.08032 -0.08526 -1.09952 D3 -3.09090 -0.00021 0.03291 -0.01131 0.02236 -3.06854 D4 3.11558 -0.00015 -0.00074 -0.08184 -0.08300 3.03258 D5 1.07623 -0.00013 -0.00558 -0.08469 -0.09056 0.98566 D6 -1.00041 -0.00039 0.03190 -0.01569 0.01705 -0.98336 D7 -1.07945 0.00010 -0.00591 -0.08606 -0.09244 -1.17189 D8 -3.11881 0.00012 -0.01075 -0.08891 -0.10000 3.06438 D9 1.08774 -0.00014 0.02674 -0.01991 0.00762 1.09536 D10 -1.07656 0.00008 0.00854 -0.05952 -0.05097 -1.12753 D11 1.02636 0.00005 0.00719 -0.06308 -0.05588 0.97047 D12 3.11707 0.00000 0.01111 -0.06073 -0.04961 3.06746 D13 3.13088 0.00007 0.01266 -0.04689 -0.03420 3.09668 D14 -1.04940 0.00004 0.01131 -0.05045 -0.03910 -1.08850 D15 1.04132 -0.00001 0.01523 -0.04811 -0.03284 1.00849 D16 1.02225 0.00000 0.01114 -0.05223 -0.04112 0.98113 D17 3.12516 -0.00003 0.00979 -0.05578 -0.04603 3.07913 D18 -1.06731 -0.00008 0.01372 -0.05344 -0.03976 -1.10707 D19 1.00724 0.00000 0.07563 -0.03495 0.04068 1.04792 D20 -1.08486 0.00013 0.07639 -0.03209 0.04433 -1.04052 D21 3.10747 0.00012 0.07755 -0.03274 0.04489 -3.13082 D22 3.08175 -0.00011 0.07260 -0.04403 0.02852 3.11028 D23 0.98966 0.00001 0.07336 -0.04117 0.03218 1.02184 D24 -1.10121 0.00001 0.07452 -0.04182 0.03274 -1.06847 D25 -1.08414 -0.00014 0.07914 -0.03420 0.04487 -1.03927 D26 3.10695 -0.00002 0.07990 -0.03134 0.04852 -3.12771 D27 1.01609 -0.00002 0.08106 -0.03199 0.04908 1.06517 D28 -1.00173 -0.00019 0.05161 -0.05486 -0.00332 -1.00505 D29 1.10185 -0.00025 0.06585 -0.03761 0.02830 1.13015 D30 -3.09351 -0.00015 0.06362 -0.03756 0.02616 -3.06735 D31 -3.08882 -0.00008 0.04991 -0.05699 -0.00721 -3.09603 D32 -0.98524 -0.00014 0.06415 -0.03974 0.02441 -0.96083 D33 1.10259 -0.00004 0.06193 -0.03969 0.02226 1.12485 D34 1.07896 0.00005 0.04595 -0.06461 -0.01874 1.06021 D35 -3.10065 -0.00001 0.06019 -0.04735 0.01288 -3.08777 D36 -1.01282 0.00008 0.05797 -0.04730 0.01073 -1.00209 D37 -2.02670 0.00054 0.49007 1.12350 1.60980 -0.41690 D38 0.05334 0.00038 0.51708 1.18190 1.70079 1.75414 D39 2.23804 0.00061 0.50347 1.15289 1.65831 -2.38683 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 1.409243 0.001800 NO RMS Displacement 0.215893 0.001200 NO Predicted change in Energy=-1.649755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.699872 0.533604 -0.022838 2 6 0 -0.501783 1.571910 -0.146225 3 1 0 -0.630881 2.261895 0.685207 4 1 0 -0.679399 2.059311 -1.096899 5 6 0 -2.988018 1.304014 0.024548 6 1 0 -3.013338 1.911589 0.934644 7 1 0 -3.050703 1.949088 -0.855879 8 1 0 -3.822808 0.598415 0.032893 9 6 0 -1.668086 -0.356973 -1.232949 10 1 0 -0.713305 -0.887973 -1.273310 11 1 0 -1.778673 0.255125 -2.131830 12 1 0 -2.490877 -1.076384 -1.179513 13 6 0 -1.529940 -0.296741 1.201725 14 1 0 -0.561269 -0.805454 1.151853 15 1 0 -1.606838 0.337307 2.091245 16 1 0 -2.309727 -1.061952 1.251019 17 8 0 0.743310 1.022428 -0.291237 18 1 0 0.787826 0.124986 0.058368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.590196 0.000000 3 H 2.151990 1.088129 0.000000 4 H 2.126677 1.083000 1.794240 0.000000 5 C 1.501697 2.506451 2.628707 2.675414 0.000000 6 H 2.130917 2.755280 2.420957 3.097783 1.094561 7 H 2.126569 2.672614 2.885885 2.386069 1.093253 8 H 2.124656 3.465398 3.658016 3.645774 1.093075 9 C 1.502833 2.502363 3.407871 2.614276 2.466252 10 H 2.134918 2.714054 3.710020 2.952753 3.415195 11 H 2.128756 2.703146 3.644208 2.352567 2.685637 12 H 2.134396 3.469531 4.252161 3.622273 2.713522 13 C 1.489264 2.523080 2.760746 3.399717 2.464580 14 H 2.114094 2.709318 3.103422 3.643860 3.407312 15 H 2.125215 2.784181 2.575553 3.740281 2.667099 16 H 2.130830 3.486859 3.766514 4.232372 2.749928 17 O 2.506018 1.368655 2.092396 1.936057 3.755239 18 H 2.522342 1.948984 2.640462 2.688681 3.955787 6 7 8 9 10 6 H 0.000000 7 H 1.791305 0.000000 8 H 1.786848 1.791753 0.000000 9 C 3.413875 2.715093 2.675435 0.000000 10 H 4.242966 3.699539 3.685719 1.093250 0.000000 11 H 3.697504 2.472979 2.997058 1.093105 1.782901 12 H 3.697379 3.093804 2.459455 1.094255 1.789989 13 C 2.673673 3.404439 2.724833 2.439334 2.672498 14 H 3.666353 4.220873 3.722977 2.667107 2.431325 15 H 2.407142 3.656245 3.035707 3.396475 3.690521 16 H 3.071988 3.748923 2.555399 2.660601 2.991834 17 O 4.050407 3.946145 4.597204 2.933325 2.595347 18 H 4.290532 4.347126 4.634947 2.816254 2.247854 11 12 13 14 15 11 H 0.000000 12 H 1.785233 0.000000 13 C 3.388069 2.683568 0.000000 14 H 3.659162 3.038430 1.095262 0.000000 15 H 4.227368 3.671226 1.095069 1.811511 0.000000 16 H 3.668838 2.437315 1.093639 1.769953 1.777065 17 O 3.215110 3.956515 3.022716 2.669379 3.415964 18 H 3.376510 3.704799 2.618618 1.970149 3.148347 16 17 18 16 H 0.000000 17 O 4.005525 0.000000 18 H 3.525064 0.964161 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.416096 0.008269 -0.006903 2 6 0 0.938101 -0.803295 -0.197261 3 1 0 0.837054 -1.313486 -1.153043 4 1 0 0.937173 -1.504363 0.628203 5 6 0 -1.563472 -0.950649 -0.145112 6 1 0 -1.583645 -1.346586 -1.165353 7 1 0 -1.433550 -1.768019 0.569190 8 1 0 -2.496353 -0.418764 0.058957 9 6 0 -0.404271 0.613893 1.368446 10 1 0 0.453064 1.285064 1.466946 11 1 0 -0.324774 -0.184182 2.111168 12 1 0 -1.332119 1.170720 1.531036 13 6 0 -0.504905 1.095531 -1.020748 14 1 0 0.370577 1.745731 -0.918913 15 1 0 -0.569445 0.660649 -2.023688 16 1 0 -1.397382 1.703130 -0.846524 17 8 0 2.088182 -0.085008 -0.011271 18 1 0 1.953898 0.859412 -0.151438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573298 2.6373347 2.5947926 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.9767186008 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= 150 RedAO= T EigKep= 4.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920753 -0.389369 -0.023321 -0.007838 Ang= -45.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.375763778 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 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 0.014527902 0.005802650 -0.007955069 2 6 -0.013342257 -0.002657249 -0.013213991 3 1 0.001988103 -0.000453480 0.007439693 4 1 -0.009489793 0.010815342 -0.001486278 5 6 -0.001929969 0.003139065 0.001665570 6 1 0.000687363 -0.001286321 -0.002207563 7 1 -0.000131293 -0.001616732 0.001279295 8 1 0.001600547 0.000792865 -0.000220974 9 6 -0.002231273 -0.003431316 -0.006533339 10 1 -0.002524336 0.001575178 0.000024953 11 1 0.000358685 -0.000556197 0.001710977 12 1 0.001915031 0.001720606 0.001257652 13 6 -0.000897065 -0.004268456 0.008938568 14 1 -0.002816245 0.001553818 0.003981578 15 1 0.003639932 -0.001297645 -0.002510652 16 1 0.000168300 0.001863097 -0.002303360 17 8 -0.000087541 -0.013177351 0.002763175 18 1 0.008563908 0.001482126 0.007369765 ------------------------------------------------------------------- Cartesian Forces: Max 0.014527902 RMS 0.005294072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012148257 RMS 0.003560898 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 1.87D-02 DEPred=-1.65D-03 R=-1.13D+01 Trust test=-1.13D+01 RLast= 2.89D+00 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95819. Iteration 1 RMS(Cart)= 0.06225635 RMS(Int)= 0.25921504 Iteration 2 RMS(Cart)= 0.03278756 RMS(Int)= 0.22208113 Iteration 3 RMS(Cart)= 0.03382260 RMS(Int)= 0.18496098 Iteration 4 RMS(Cart)= 0.03409357 RMS(Int)= 0.14783253 Iteration 5 RMS(Cart)= 0.03415671 RMS(Int)= 0.11070528 Iteration 6 RMS(Cart)= 0.03408979 RMS(Int)= 0.07358941 Iteration 7 RMS(Cart)= 0.03393469 RMS(Int)= 0.03652461 Iteration 8 RMS(Cart)= 0.03302130 RMS(Int)= 0.00319534 Iteration 9 RMS(Cart)= 0.00310851 RMS(Int)= 0.00003482 Iteration 10 RMS(Cart)= 0.00001959 RMS(Int)= 0.00003260 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00503 -0.01215 -0.08359 0.00000 -0.08359 2.92144 R2 2.83780 0.00035 0.00449 0.00000 0.00449 2.84228 R3 2.83994 0.00321 0.01967 0.00000 0.01967 2.85962 R4 2.81430 0.00787 0.02896 0.00000 0.02896 2.84326 R5 2.05627 0.00516 0.00948 0.00000 0.00948 2.06575 R6 2.04657 0.00773 0.01950 0.00000 0.01950 2.06607 R7 2.58638 0.01133 0.01976 0.00000 0.01976 2.60614 R8 2.06842 -0.00257 -0.00530 0.00000 -0.00530 2.06312 R9 2.06595 -0.00198 -0.00370 0.00000 -0.00370 2.06225 R10 2.06561 -0.00174 -0.00417 0.00000 -0.00417 2.06144 R11 2.06594 -0.00297 -0.00725 0.00000 -0.00725 2.05869 R12 2.06567 -0.00175 -0.00406 0.00000 -0.00406 2.06161 R13 2.06784 -0.00251 -0.00664 0.00000 -0.00664 2.06121 R14 2.06975 -0.00339 -0.01002 0.00000 -0.01002 2.05973 R15 2.06938 -0.00305 -0.00589 0.00000 -0.00589 2.06349 R16 2.06668 -0.00153 -0.00581 0.00000 -0.00581 2.06087 R17 1.82200 0.00169 0.00237 0.00000 0.00237 1.82437 A1 1.88994 -0.00160 0.00545 0.00000 0.00545 1.89539 A2 1.88443 0.00175 0.01267 0.00000 0.01267 1.89710 A3 1.91972 0.00047 -0.00450 0.00000 -0.00450 1.91522 A4 1.92578 -0.00072 -0.00440 0.00000 -0.00440 1.92138 A5 1.93689 -0.00103 -0.01207 0.00000 -0.01207 1.92482 A6 1.90634 0.00119 0.00334 0.00000 0.00334 1.90968 A7 1.83937 0.00179 0.01370 0.00000 0.01384 1.85321 A8 1.81152 -0.00321 0.02521 0.00000 0.02511 1.83662 A9 2.01693 -0.00313 -0.10029 0.00000 -0.10025 1.91669 A10 1.94540 -0.00160 -0.02179 0.00000 -0.02179 1.92361 A11 2.03026 -0.00413 -0.03048 0.00000 -0.03035 1.99991 A12 1.80994 0.01022 0.11554 0.00000 0.11547 1.92541 A13 1.90800 -0.00055 -0.00111 0.00000 -0.00111 1.90689 A14 1.90338 0.00010 0.00185 0.00000 0.00185 1.90523 A15 1.90094 -0.00056 -0.00240 0.00000 -0.00240 1.89854 A16 1.91851 0.00033 0.00348 0.00000 0.00348 1.92199 A17 1.91166 0.00065 0.00280 0.00000 0.00280 1.91446 A18 1.92117 0.00002 -0.00468 0.00000 -0.00468 1.91649 A19 1.91349 0.00031 -0.01619 0.00000 -0.01618 1.89731 A20 1.90517 -0.00038 -0.00628 0.00000 -0.00628 1.89889 A21 1.91174 -0.00171 -0.01560 0.00000 -0.01560 1.89614 A22 1.90707 0.00014 0.01390 0.00000 0.01390 1.92097 A23 1.91682 0.00052 0.01247 0.00000 0.01248 1.92930 A24 1.90946 0.00113 0.01116 0.00000 0.01116 1.92062 A25 1.89910 0.00524 -0.00676 0.00000 -0.00676 1.89235 A26 1.91461 -0.00031 -0.01275 0.00000 -0.01274 1.90187 A27 1.92391 -0.00406 -0.02199 0.00000 -0.02199 1.90192 A28 1.94768 -0.00336 -0.01502 0.00000 -0.01501 1.93266 A29 1.88355 0.00005 0.03722 0.00000 0.03722 1.92076 A30 1.89488 0.00233 0.01891 0.00000 0.01892 1.91380 A31 1.95765 0.01137 -0.01410 0.00000 -0.01410 1.94356 D1 0.94739 0.00106 0.07445 0.00000 0.07448 1.02187 D2 -1.09952 0.00350 0.08170 0.00000 0.08171 -1.01781 D3 -3.06854 -0.00533 -0.02142 0.00000 -0.02145 -3.09000 D4 3.03258 0.00029 0.07953 0.00000 0.07955 3.11213 D5 0.98566 0.00273 0.08678 0.00000 0.08679 1.07245 D6 -0.98336 -0.00611 -0.01634 0.00000 -0.01638 -0.99974 D7 -1.17189 0.00304 0.08857 0.00000 0.08860 -1.08329 D8 3.06438 0.00548 0.09582 0.00000 0.09583 -3.12298 D9 1.09536 -0.00335 -0.00730 0.00000 -0.00734 1.08802 D10 -1.12753 0.00079 0.04884 0.00000 0.04884 -1.07869 D11 0.97047 0.00091 0.05354 0.00000 0.05354 1.02402 D12 3.06746 0.00066 0.04754 0.00000 0.04754 3.11500 D13 3.09668 0.00004 0.03277 0.00000 0.03277 3.12945 D14 -1.08850 0.00017 0.03747 0.00000 0.03747 -1.05103 D15 1.00849 -0.00009 0.03146 0.00000 0.03146 1.03995 D16 0.98113 -0.00029 0.03940 0.00000 0.03940 1.02053 D17 3.07913 -0.00017 0.04410 0.00000 0.04411 3.12324 D18 -1.10707 -0.00042 0.03810 0.00000 0.03810 -1.06897 D19 1.04792 0.00118 -0.03898 0.00000 -0.03898 1.00894 D20 -1.04052 0.00106 -0.04248 0.00000 -0.04248 -1.08300 D21 -3.13082 0.00094 -0.04302 0.00000 -0.04302 3.10934 D22 3.11028 -0.00012 -0.02733 0.00000 -0.02733 3.08295 D23 1.02184 -0.00024 -0.03083 0.00000 -0.03083 0.99100 D24 -1.06847 -0.00036 -0.03137 0.00000 -0.03137 -1.09984 D25 -1.03927 -0.00109 -0.04299 0.00000 -0.04299 -1.08226 D26 -3.12771 -0.00121 -0.04650 0.00000 -0.04649 3.10898 D27 1.06517 -0.00133 -0.04703 0.00000 -0.04703 1.01814 D28 -1.00505 -0.00154 0.00318 0.00000 0.00318 -1.00187 D29 1.13015 -0.00253 -0.02712 0.00000 -0.02712 1.10303 D30 -3.06735 -0.00238 -0.02506 0.00000 -0.02507 -3.09242 D31 -3.09603 0.00080 0.00691 0.00000 0.00691 -3.08912 D32 -0.96083 -0.00019 -0.02339 0.00000 -0.02339 -0.98422 D33 1.12485 -0.00003 -0.02133 0.00000 -0.02133 1.10352 D34 1.06021 0.00158 0.01796 0.00000 0.01796 1.07818 D35 -3.08777 0.00059 -0.01234 0.00000 -0.01234 -3.10011 D36 -1.00209 0.00075 -0.01028 0.00000 -0.01029 -1.01238 D37 -0.41690 -0.00357 -1.54250 0.00000 -1.54236 -1.95925 D38 1.75414 -0.00767 -1.62969 0.00000 -1.62976 0.12437 D39 -2.38683 -0.00460 -1.58898 0.00000 -1.58905 2.30730 Item Value Threshold Converged? Maximum Force 0.012148 0.000450 NO RMS Force 0.003561 0.000300 NO Maximum Displacement 1.350668 0.001800 NO RMS Displacement 0.209845 0.001200 NO Predicted change in Energy=-3.790346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.711070 0.504625 -0.061552 2 6 0 -0.509313 1.470695 -0.173285 3 1 0 -0.545569 2.106083 0.715499 4 1 0 -0.701063 2.065068 -1.070669 5 6 0 -2.973964 1.317444 0.020025 6 1 0 -2.944555 1.939415 0.916809 7 1 0 -3.054343 1.944654 -0.869398 8 1 0 -3.826016 0.638219 0.071583 9 6 0 -1.739648 -0.378152 -1.290289 10 1 0 -0.791990 -0.911002 -1.359840 11 1 0 -1.881469 0.249777 -2.171069 12 1 0 -2.568021 -1.081342 -1.195188 13 6 0 -1.561851 -0.351951 1.166370 14 1 0 -0.613840 -0.885801 1.100842 15 1 0 -1.584664 0.288260 2.050662 16 1 0 -2.388776 -1.061848 1.206084 17 8 0 0.657957 0.750322 -0.316415 18 1 0 1.223817 0.839729 0.460653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.545961 0.000000 3 H 2.127645 1.093147 0.000000 4 H 2.115044 1.093318 1.793393 0.000000 5 C 1.504072 2.476966 2.646269 2.629569 0.000000 6 H 2.130094 2.708949 2.413180 2.999852 1.091758 7 H 2.128540 2.680743 2.971852 2.364939 1.091296 8 H 2.123340 3.428337 3.651108 3.620217 1.090870 9 C 1.513244 2.485892 3.408877 2.663873 2.472954 10 H 2.129379 2.675873 3.670226 2.991467 3.410426 11 H 2.131676 2.713778 3.682768 2.428893 2.671020 12 H 2.129504 3.434452 4.230925 3.660729 2.719505 13 C 1.504586 2.494905 2.697785 3.404009 2.468815 14 H 2.118574 2.680932 3.017370 3.664791 3.404796 15 H 2.127026 2.738699 2.483316 3.698716 2.666995 16 H 2.126035 3.442211 3.697820 4.220140 2.722170 17 O 2.395331 1.379110 2.086003 2.035778 3.691297 18 H 2.999759 1.950317 2.190737 2.748012 4.247792 6 7 8 9 10 6 H 0.000000 7 H 1.789585 0.000000 8 H 1.784515 1.785412 0.000000 9 C 3.419678 2.702036 2.690843 0.000000 10 H 4.235745 3.676077 3.695182 1.089414 0.000000 11 H 3.676958 2.437742 2.993600 1.090955 1.786747 12 H 3.705035 3.082094 2.478740 1.090744 1.791762 13 C 2.687845 3.412664 2.702857 2.463224 2.699436 14 H 3.667144 4.224852 3.701363 2.691219 2.467251 15 H 2.421000 3.664744 3.010463 3.410290 3.701092 16 H 3.065966 3.713442 2.498595 2.668461 3.025962 17 O 3.989094 3.938704 4.502125 2.823190 2.439484 18 H 4.335056 4.614385 5.068806 3.651186 3.231521 11 12 13 14 15 11 H 0.000000 12 H 1.787617 0.000000 13 C 3.406278 2.668585 0.000000 14 H 3.688065 3.021393 1.089961 0.000000 15 H 4.232326 3.657642 1.091954 1.795292 0.000000 16 H 3.658262 2.408032 1.090567 1.786748 1.784012 17 O 3.184176 3.812371 2.888114 2.510574 3.293312 18 H 4.113005 4.561838 3.110961 2.600822 3.274112 16 17 18 16 H 0.000000 17 O 3.858050 0.000000 18 H 4.149999 0.965415 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.399085 0.009285 -0.002551 2 6 0 0.896216 -0.665746 -0.509033 3 1 0 0.868795 -0.597690 -1.599715 4 1 0 0.818342 -1.709666 -0.193577 5 6 0 -1.578737 -0.707775 -0.599608 6 1 0 -1.542731 -0.616873 -1.686979 7 1 0 -1.543240 -1.759173 -0.309384 8 1 0 -2.494877 -0.251004 -0.222722 9 6 0 -0.439781 -0.090445 1.506855 10 1 0 0.453481 0.383180 1.912545 11 1 0 -0.465769 -1.143967 1.788987 12 1 0 -1.337385 0.414878 1.865571 13 6 0 -0.409180 1.458023 -0.408551 14 1 0 0.484091 1.934992 -0.005337 15 1 0 -0.422503 1.521080 -1.498601 16 1 0 -1.302655 1.933755 -0.002697 17 8 0 1.993675 -0.069396 0.075683 18 1 0 2.517537 0.416323 -0.573678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552815 2.6869255 2.6816429 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9807287397 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= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803523 -0.595274 -0.000247 -0.000171 Ang= -73.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971692 -0.234989 0.014024 0.019965 Ang= -27.33 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394549910 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0097 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 0.000063533 -0.001709375 -0.001475363 2 6 0.001985984 -0.000936311 -0.000815172 3 1 0.000161092 0.000350748 0.000378537 4 1 -0.000295081 -0.000082236 -0.000188823 5 6 -0.000279686 0.000028338 0.000333570 6 1 0.000089972 -0.000288352 -0.000553563 7 1 -0.000026636 -0.000345097 0.000352272 8 1 0.000330598 0.000374252 -0.000136078 9 6 -0.000374467 -0.000033126 0.000287519 10 1 -0.000327846 0.000787036 0.000344348 11 1 0.000051621 -0.000032009 0.000328099 12 1 0.000178920 0.000564674 0.000133886 13 6 0.000050140 -0.000148893 0.000723194 14 1 -0.000773189 0.000266654 0.000236643 15 1 0.000437878 -0.000389481 -0.000379356 16 1 0.000241416 0.000300385 -0.000131632 17 8 -0.001779342 0.001632951 -0.000589580 18 1 0.000265094 -0.000340160 0.001151498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985984 RMS 0.000656549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015829 RMS 0.000406024 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 21 ITU= 0 -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00194 0.00363 0.00404 0.00569 Eigenvalues --- 0.04941 0.05063 0.05339 0.05713 0.05758 Eigenvalues --- 0.05832 0.05973 0.06106 0.06366 0.06548 Eigenvalues --- 0.06595 0.11215 0.13361 0.14651 0.14795 Eigenvalues --- 0.15510 0.15622 0.15949 0.16000 0.16009 Eigenvalues --- 0.16090 0.16124 0.16162 0.16541 0.16998 Eigenvalues --- 0.25292 0.29045 0.29465 0.34665 0.36332 Eigenvalues --- 0.37136 0.37192 0.37224 0.37230 0.37231 Eigenvalues --- 0.37247 0.37263 0.37337 0.37388 0.41376 Eigenvalues --- 0.45298 0.49001 0.58290 RFO step: Lambda=-1.08062099D-04 EMin= 1.58385352D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02908287 RMS(Int)= 0.00201011 Iteration 2 RMS(Cart)= 0.00203388 RMS(Int)= 0.00001415 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92144 0.00066 0.00729 0.00246 0.00976 2.93120 R2 2.84228 -0.00022 -0.00039 -0.00051 -0.00091 2.84138 R3 2.85962 -0.00163 -0.00172 -0.00283 -0.00454 2.85507 R4 2.84326 0.00035 -0.00253 0.00151 -0.00101 2.84224 R5 2.06575 0.00051 -0.00083 0.00195 0.00112 2.06687 R6 2.06607 0.00016 -0.00170 -0.00001 -0.00171 2.06436 R7 2.60614 -0.00202 -0.00172 -0.00459 -0.00632 2.59982 R8 2.06312 -0.00062 0.00046 -0.00108 -0.00062 2.06251 R9 2.06225 -0.00048 0.00032 -0.00072 -0.00040 2.06185 R10 2.06144 -0.00050 0.00036 -0.00084 -0.00047 2.06097 R11 2.05869 -0.00069 0.00063 -0.00098 -0.00035 2.05834 R12 2.06161 -0.00029 0.00035 -0.00043 -0.00008 2.06153 R13 2.06121 -0.00049 0.00058 -0.00072 -0.00014 2.06107 R14 2.05973 -0.00082 0.00087 -0.00147 -0.00059 2.05914 R15 2.06349 -0.00055 0.00051 -0.00089 -0.00038 2.06311 R16 2.06087 -0.00038 0.00051 -0.00054 -0.00004 2.06084 R17 1.82437 0.00105 -0.00021 0.00238 0.00218 1.82655 A1 1.89539 -0.00008 -0.00047 -0.00254 -0.00302 1.89237 A2 1.89710 0.00014 -0.00111 0.00176 0.00065 1.89775 A3 1.91522 0.00000 0.00039 0.00205 0.00245 1.91766 A4 1.92138 -0.00017 0.00039 -0.00097 -0.00058 1.92080 A5 1.92482 -0.00006 0.00105 -0.00214 -0.00108 1.92373 A6 1.90968 0.00018 -0.00029 0.00187 0.00158 1.91126 A7 1.85321 -0.00007 -0.00091 0.00000 -0.00096 1.85225 A8 1.83662 -0.00022 -0.00240 -0.00129 -0.00365 1.83297 A9 1.91669 0.00035 0.00883 0.00292 0.01173 1.92842 A10 1.92361 0.00008 0.00192 0.00140 0.00331 1.92692 A11 1.99991 -0.00033 0.00293 0.00010 0.00298 2.00289 A12 1.92541 0.00019 -0.01024 -0.00307 -0.01328 1.91213 A13 1.90689 -0.00009 0.00010 0.00013 0.00022 1.90712 A14 1.90523 -0.00001 -0.00016 -0.00026 -0.00042 1.90481 A15 1.89854 0.00014 0.00021 0.00056 0.00076 1.89931 A16 1.92199 0.00002 -0.00030 -0.00045 -0.00075 1.92124 A17 1.91446 0.00005 -0.00024 0.00105 0.00081 1.91527 A18 1.91649 -0.00011 0.00041 -0.00102 -0.00061 1.91588 A19 1.89731 -0.00070 0.00142 -0.00263 -0.00121 1.89610 A20 1.89889 -0.00011 0.00055 -0.00096 -0.00040 1.89849 A21 1.89614 -0.00025 0.00137 0.00000 0.00137 1.89751 A22 1.92097 0.00028 -0.00121 0.00024 -0.00097 1.92000 A23 1.92930 0.00057 -0.00107 0.00288 0.00181 1.93111 A24 1.92062 0.00019 -0.00097 0.00037 -0.00060 1.92002 A25 1.89235 0.00031 0.00060 0.00343 0.00403 1.89637 A26 1.90187 0.00020 0.00113 0.00123 0.00235 1.90422 A27 1.90192 -0.00026 0.00192 -0.00169 0.00023 1.90215 A28 1.93266 -0.00030 0.00133 -0.00231 -0.00099 1.93167 A29 1.92076 -0.00006 -0.00325 -0.00163 -0.00488 1.91589 A30 1.91380 0.00012 -0.00164 0.00102 -0.00062 1.91318 A31 1.94356 -0.00020 0.00123 -0.00204 -0.00080 1.94275 D1 1.02187 -0.00001 -0.00645 -0.02156 -0.02802 0.99385 D2 -1.01781 0.00003 -0.00710 -0.02255 -0.02966 -1.04747 D3 -3.09000 -0.00025 0.00180 -0.01969 -0.01788 -3.10787 D4 3.11213 -0.00018 -0.00690 -0.02318 -0.03009 3.08204 D5 1.07245 -0.00014 -0.00755 -0.02418 -0.03173 1.04072 D6 -0.99974 -0.00042 0.00135 -0.02132 -0.01995 -1.01968 D7 -1.08329 0.00012 -0.00769 -0.01862 -0.02631 -1.10961 D8 -3.12298 0.00016 -0.00834 -0.01961 -0.02795 3.13226 D9 1.08802 -0.00012 0.00057 -0.01675 -0.01617 1.07186 D10 -1.07869 0.00010 -0.00426 -0.00253 -0.00679 -1.08548 D11 1.02402 0.00007 -0.00467 -0.00315 -0.00783 1.01619 D12 3.11500 0.00001 -0.00415 -0.00421 -0.00836 3.10664 D13 3.12945 0.00008 -0.00286 -0.00256 -0.00543 3.12402 D14 -1.05103 0.00005 -0.00327 -0.00319 -0.00646 -1.05750 D15 1.03995 -0.00001 -0.00275 -0.00425 -0.00699 1.03295 D16 1.02053 0.00001 -0.00344 -0.00289 -0.00633 1.01421 D17 3.12324 -0.00002 -0.00385 -0.00352 -0.00736 3.11587 D18 -1.06897 -0.00008 -0.00332 -0.00457 -0.00789 -1.07686 D19 1.00894 0.00000 0.00340 -0.00793 -0.00453 1.00442 D20 -1.08300 0.00014 0.00370 -0.00611 -0.00241 -1.08541 D21 3.10934 0.00012 0.00375 -0.00600 -0.00225 3.10709 D22 3.08295 -0.00012 0.00239 -0.01053 -0.00814 3.07481 D23 0.99100 0.00002 0.00269 -0.00871 -0.00602 0.98498 D24 -1.09984 0.00001 0.00274 -0.00860 -0.00586 -1.10570 D25 -1.08226 -0.00018 0.00376 -0.01259 -0.00883 -1.09109 D26 3.10898 -0.00005 0.00406 -0.01077 -0.00672 3.10226 D27 1.01814 -0.00006 0.00410 -0.01066 -0.00655 1.01158 D28 -1.00187 -0.00023 -0.00027 -0.03367 -0.03395 -1.03581 D29 1.10303 -0.00029 0.00236 -0.03370 -0.03133 1.07170 D30 -3.09242 -0.00019 0.00218 -0.03274 -0.03056 -3.12297 D31 -3.08912 -0.00009 -0.00059 -0.03049 -0.03108 -3.12020 D32 -0.98422 -0.00015 0.00204 -0.03051 -0.02847 -1.01269 D33 1.10352 -0.00005 0.00186 -0.02955 -0.02769 1.07583 D34 1.07818 0.00004 -0.00156 -0.02914 -0.03070 1.04747 D35 -3.10011 -0.00002 0.00107 -0.02916 -0.02809 -3.12820 D36 -1.01238 0.00009 0.00089 -0.02821 -0.02731 -1.03969 D37 -1.95925 0.00039 0.13489 0.02846 0.16329 -1.79596 D38 0.12437 0.00033 0.14207 0.03065 0.17274 0.29712 D39 2.30730 0.00034 0.13852 0.03009 0.16864 2.47595 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.122112 0.001800 NO RMS Displacement 0.028622 0.001200 NO Predicted change in Energy=-1.514822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.707391 0.505286 -0.064623 2 6 0 -0.508642 1.482451 -0.183533 3 1 0 -0.562090 2.136709 0.691316 4 1 0 -0.696792 2.051575 -1.096805 5 6 0 -2.972318 1.313385 0.023268 6 1 0 -2.943581 1.930709 0.922884 7 1 0 -3.055269 1.945414 -0.862241 8 1 0 -3.822546 0.632011 0.071165 9 6 0 -1.739312 -0.375129 -1.292013 10 1 0 -0.786954 -0.897913 -1.370294 11 1 0 -1.893735 0.252800 -2.170618 12 1 0 -2.560839 -1.085513 -1.191954 13 6 0 -1.550322 -0.349669 1.162791 14 1 0 -0.617155 -0.906533 1.082575 15 1 0 -1.541790 0.291674 2.046267 16 1 0 -2.389867 -1.043186 1.221903 17 8 0 0.670456 0.785014 -0.310204 18 1 0 1.163768 0.775110 0.520938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.551125 0.000000 3 H 2.131830 1.093741 0.000000 4 H 2.116062 1.092414 1.795207 0.000000 5 C 1.503592 2.478114 2.633126 2.641497 0.000000 6 H 2.129593 2.711829 2.401574 3.023542 1.091432 7 H 2.127661 2.675872 2.943821 2.372489 1.091086 8 H 2.123294 3.430755 3.644074 3.626245 1.090620 9 C 1.510840 2.488751 3.410099 2.648367 2.470091 10 H 2.126253 2.674322 3.675559 2.963512 3.407004 11 H 2.129246 2.716437 3.676011 2.412744 2.664830 12 H 2.128355 3.438439 4.233724 3.650349 2.720440 13 C 1.504050 2.500870 2.716794 3.405916 2.467050 14 H 2.120828 2.705929 3.068785 3.675111 3.405431 15 H 2.128123 2.730815 2.489952 3.700023 2.680079 16 H 2.125721 3.448637 3.705945 4.221428 2.707286 17 O 2.406805 1.375767 2.085495 2.022940 3.695968 18 H 2.942658 1.947708 2.204896 2.776353 4.200550 6 7 8 9 10 6 H 0.000000 7 H 1.788676 0.000000 8 H 1.784550 1.784653 0.000000 9 C 3.416566 2.702105 2.685601 0.000000 10 H 4.232116 3.672585 3.692329 1.089227 0.000000 11 H 3.672507 2.434328 2.981561 1.090912 1.785952 12 H 3.703597 3.088639 2.477351 1.090671 1.792670 13 C 2.683068 3.410723 2.705244 2.462200 2.701819 14 H 3.672561 4.226147 3.696566 2.679607 2.458755 15 H 2.431757 3.672179 3.036231 3.409949 3.695644 16 H 3.039748 3.703802 2.486574 2.681286 3.051216 17 O 3.986776 3.941104 4.511753 2.849010 2.465782 18 H 4.285707 4.591631 5.008602 3.610777 3.190781 11 12 13 14 15 11 H 0.000000 12 H 1.787147 0.000000 13 C 3.404779 2.665978 0.000000 14 H 3.681980 2.997236 1.089648 0.000000 15 H 4.231725 3.663493 1.091752 1.794255 0.000000 16 H 3.665368 2.420274 1.090548 1.783422 1.783441 17 O 3.212392 3.836355 2.896390 2.541477 3.269613 18 H 4.106775 4.502067 3.007223 2.512975 3.143307 16 17 18 16 H 0.000000 17 O 3.880109 0.000000 18 H 4.052884 0.966567 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.399401 0.010063 0.000063 2 6 0 0.902903 -0.600895 -0.580215 3 1 0 0.871782 -0.415204 -1.657628 4 1 0 0.828894 -1.671489 -0.375958 5 6 0 -1.572278 -0.619205 -0.699345 6 1 0 -1.527214 -0.381051 -1.763523 7 1 0 -1.536612 -1.700189 -0.555571 8 1 0 -2.492649 -0.220265 -0.271309 9 6 0 -0.457786 -0.288153 1.480027 10 1 0 0.435219 0.118784 1.952635 11 1 0 -0.493889 -1.369557 1.619140 12 1 0 -1.355731 0.171628 1.894587 13 6 0 -0.404777 1.498956 -0.212858 14 1 0 0.465598 1.925384 0.285077 15 1 0 -0.376263 1.706787 -1.284266 16 1 0 -1.316487 1.915498 0.216760 17 8 0 2.004747 -0.084659 0.061796 18 1 0 2.446810 0.582303 -0.480415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505063 2.6817147 2.6741013 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8785800634 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997814 -0.065994 0.003468 -0.000307 Ang= -7.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394682797 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0096 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 -0.000317235 -0.000844045 -0.000864323 2 6 0.001583166 -0.001142124 -0.000911547 3 1 0.000057753 -0.000010732 0.000290870 4 1 -0.000194093 0.000340779 0.000027807 5 6 -0.000345037 0.000120294 0.000374328 6 1 0.000013540 -0.000207639 -0.000351561 7 1 -0.000035414 -0.000232393 0.000200995 8 1 0.000157074 0.000295191 -0.000071990 9 6 -0.000138312 -0.000158842 -0.000052913 10 1 -0.000193834 0.000510845 0.000191801 11 1 -0.000002492 -0.000112823 0.000241271 12 1 0.000258351 0.000361348 0.000116014 13 6 -0.000045913 -0.000206585 0.000577806 14 1 -0.000387147 0.000242248 0.000061970 15 1 0.000236379 -0.000139470 -0.000316677 16 1 0.000147516 0.000296520 -0.000150866 17 8 -0.001164716 0.000773923 0.000499868 18 1 0.000370414 0.000113503 0.000137148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583166 RMS 0.000452059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188899 RMS 0.000253310 Search for a local minimum. Step number 22 out of a maximum of 97 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 19 21 22 DE= -1.33D-04 DEPred=-1.51D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 3.0000D-01 9.5079D-01 Trust test= 8.77D-01 RLast= 3.17D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00160 0.00279 0.00387 0.00407 0.00568 Eigenvalues --- 0.04945 0.05072 0.05215 0.05723 0.05758 Eigenvalues --- 0.05825 0.05950 0.06083 0.06341 0.06541 Eigenvalues --- 0.06596 0.11146 0.13400 0.14643 0.14798 Eigenvalues --- 0.15538 0.15610 0.15948 0.16003 0.16008 Eigenvalues --- 0.16096 0.16122 0.16163 0.16541 0.16901 Eigenvalues --- 0.25285 0.29108 0.29519 0.34646 0.36093 Eigenvalues --- 0.37127 0.37185 0.37224 0.37230 0.37231 Eigenvalues --- 0.37246 0.37263 0.37337 0.37377 0.41482 Eigenvalues --- 0.45241 0.48211 0.56741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-9.96778199D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90628 0.09372 Iteration 1 RMS(Cart)= 0.00688164 RMS(Int)= 0.00005025 Iteration 2 RMS(Cart)= 0.00005163 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93120 0.00055 -0.00091 0.00080 -0.00011 2.93109 R2 2.84138 0.00017 0.00008 0.00029 0.00037 2.84175 R3 2.85507 -0.00075 0.00043 -0.00150 -0.00108 2.85400 R4 2.84224 0.00003 0.00010 0.00016 0.00025 2.84249 R5 2.06687 0.00022 -0.00011 0.00081 0.00070 2.06757 R6 2.06436 0.00019 0.00016 0.00061 0.00077 2.06514 R7 2.59982 -0.00119 0.00059 -0.00203 -0.00144 2.59839 R8 2.06251 -0.00041 0.00006 -0.00066 -0.00060 2.06190 R9 2.06185 -0.00030 0.00004 -0.00039 -0.00035 2.06150 R10 2.06097 -0.00031 0.00004 -0.00046 -0.00041 2.06056 R11 2.05834 -0.00043 0.00003 -0.00053 -0.00050 2.05784 R12 2.06153 -0.00026 0.00001 -0.00034 -0.00033 2.06120 R13 2.06107 -0.00042 0.00001 -0.00059 -0.00057 2.06050 R14 2.05914 -0.00046 0.00006 -0.00074 -0.00068 2.05845 R15 2.06311 -0.00034 0.00004 -0.00052 -0.00048 2.06263 R16 2.06084 -0.00031 0.00000 -0.00039 -0.00039 2.06045 R17 1.82655 0.00031 -0.00020 0.00031 0.00011 1.82665 A1 1.89237 0.00007 0.00028 -0.00047 -0.00019 1.89218 A2 1.89775 -0.00001 -0.00006 0.00062 0.00056 1.89830 A3 1.91766 -0.00007 -0.00023 -0.00036 -0.00059 1.91707 A4 1.92080 -0.00001 0.00005 0.00044 0.00050 1.92130 A5 1.92373 -0.00013 0.00010 -0.00126 -0.00116 1.92257 A6 1.91126 0.00015 -0.00015 0.00105 0.00090 1.91217 A7 1.85225 -0.00024 0.00009 -0.00149 -0.00140 1.85085 A8 1.83297 -0.00018 0.00034 0.00024 0.00058 1.83355 A9 1.92842 0.00073 -0.00110 -0.00027 -0.00137 1.92705 A10 1.92692 0.00002 -0.00031 -0.00030 -0.00061 1.92631 A11 2.00289 -0.00040 -0.00028 -0.00154 -0.00182 2.00107 A12 1.91213 0.00009 0.00124 0.00334 0.00458 1.91671 A13 1.90712 -0.00003 -0.00002 0.00003 0.00001 1.90712 A14 1.90481 -0.00002 0.00004 -0.00012 -0.00008 1.90474 A15 1.89931 0.00019 -0.00007 0.00050 0.00043 1.89974 A16 1.92124 0.00001 0.00007 0.00001 0.00008 1.92132 A17 1.91527 -0.00003 -0.00008 0.00029 0.00021 1.91548 A18 1.91588 -0.00012 0.00006 -0.00070 -0.00065 1.91523 A19 1.89610 -0.00044 0.00011 -0.00156 -0.00145 1.89466 A20 1.89849 0.00002 0.00004 -0.00022 -0.00018 1.89830 A21 1.89751 -0.00017 -0.00013 -0.00005 -0.00018 1.89734 A22 1.92000 0.00015 0.00009 0.00026 0.00035 1.92035 A23 1.93111 0.00033 -0.00017 0.00134 0.00118 1.93228 A24 1.92002 0.00010 0.00006 0.00017 0.00023 1.92025 A25 1.89637 0.00006 -0.00038 0.00072 0.00034 1.89672 A26 1.90422 -0.00004 -0.00022 -0.00040 -0.00062 1.90360 A27 1.90215 -0.00025 -0.00002 -0.00100 -0.00102 1.90113 A28 1.93167 -0.00006 0.00009 -0.00093 -0.00084 1.93083 A29 1.91589 0.00010 0.00046 0.00062 0.00108 1.91696 A30 1.91318 0.00018 0.00006 0.00098 0.00103 1.91421 A31 1.94275 0.00027 0.00008 0.00088 0.00096 1.94371 D1 0.99385 -0.00007 0.00263 -0.00463 -0.00201 0.99184 D2 -1.04747 0.00010 0.00278 -0.00373 -0.00095 -1.04843 D3 -3.10787 -0.00027 0.00168 -0.00767 -0.00600 -3.11387 D4 3.08204 -0.00004 0.00282 -0.00402 -0.00120 3.08084 D5 1.04072 0.00013 0.00297 -0.00312 -0.00015 1.04057 D6 -1.01968 -0.00024 0.00187 -0.00706 -0.00519 -1.02487 D7 -1.10961 0.00009 0.00247 -0.00258 -0.00011 -1.10972 D8 3.13226 0.00026 0.00262 -0.00168 0.00094 3.13320 D9 1.07186 -0.00010 0.00152 -0.00562 -0.00411 1.06775 D10 -1.08548 0.00009 0.00064 -0.00282 -0.00218 -1.08766 D11 1.01619 0.00007 0.00073 -0.00287 -0.00213 1.01406 D12 3.10664 0.00003 0.00078 -0.00349 -0.00271 3.10394 D13 3.12402 0.00006 0.00051 -0.00354 -0.00303 3.12099 D14 -1.05750 0.00005 0.00061 -0.00359 -0.00298 -1.06048 D15 1.03295 0.00000 0.00066 -0.00421 -0.00356 1.02940 D16 1.01421 -0.00004 0.00059 -0.00432 -0.00373 1.01048 D17 3.11587 -0.00005 0.00069 -0.00437 -0.00368 3.11220 D18 -1.07686 -0.00009 0.00074 -0.00499 -0.00425 -1.08111 D19 1.00442 -0.00011 0.00042 -0.01121 -0.01078 0.99364 D20 -1.08541 -0.00004 0.00023 -0.01048 -0.01025 -1.09566 D21 3.10709 -0.00007 0.00021 -0.01053 -0.01032 3.09678 D22 3.07481 -0.00003 0.00076 -0.01115 -0.01039 3.06442 D23 0.98498 0.00004 0.00056 -0.01042 -0.00985 0.97512 D24 -1.10570 0.00000 0.00055 -0.01047 -0.00992 -1.11562 D25 -1.09109 -0.00011 0.00083 -0.01176 -0.01093 -1.10203 D26 3.10226 -0.00004 0.00063 -0.01103 -0.01040 3.09186 D27 1.01158 -0.00007 0.00061 -0.01109 -0.01047 1.00111 D28 -1.03581 -0.00006 0.00318 -0.01521 -0.01203 -1.04784 D29 1.07170 -0.00012 0.00294 -0.01615 -0.01322 1.05848 D30 -3.12297 -0.00007 0.00286 -0.01580 -0.01294 -3.13591 D31 -3.12020 -0.00002 0.00291 -0.01362 -0.01070 -3.13090 D32 -1.01269 -0.00008 0.00267 -0.01456 -0.01189 -1.02458 D33 1.07583 -0.00003 0.00260 -0.01421 -0.01161 1.06421 D34 1.04747 -0.00002 0.00288 -0.01404 -0.01116 1.03632 D35 -3.12820 -0.00008 0.00263 -0.01498 -0.01234 -3.14054 D36 -1.03969 -0.00004 0.00256 -0.01463 -0.01207 -1.05175 D37 -1.79596 -0.00004 -0.01530 -0.00485 -0.02015 -1.81611 D38 0.29712 -0.00008 -0.01619 -0.00807 -0.02425 0.27286 D39 2.47595 -0.00028 -0.01580 -0.00692 -0.02273 2.45321 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.024644 0.001800 NO RMS Displacement 0.006872 0.001200 NO Predicted change in Energy=-1.543999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.707438 0.503909 -0.066037 2 6 0 -0.508103 1.480397 -0.183815 3 1 0 -0.563633 2.134542 0.691453 4 1 0 -0.694891 2.050512 -1.097239 5 6 0 -2.971860 1.313068 0.022716 6 1 0 -2.943633 1.927540 0.923912 7 1 0 -3.053073 1.947599 -0.860933 8 1 0 -3.822955 0.632886 0.067061 9 6 0 -1.739878 -0.375944 -1.293115 10 1 0 -0.783638 -0.890296 -1.376106 11 1 0 -1.904076 0.251192 -2.170298 12 1 0 -2.555242 -1.092267 -1.188406 13 6 0 -1.551514 -0.350363 1.162162 14 1 0 -0.624834 -0.916657 1.077771 15 1 0 -1.530105 0.292994 2.043637 16 1 0 -2.398312 -1.034143 1.227201 17 8 0 0.669733 0.781074 -0.303385 18 1 0 1.169074 0.788151 0.524243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.551067 0.000000 3 H 2.130974 1.094113 0.000000 4 H 2.116746 1.092824 1.795469 0.000000 5 C 1.503788 2.478055 2.630892 2.642483 0.000000 6 H 2.129531 2.712711 2.400268 3.026056 1.091113 7 H 2.127636 2.674629 2.939756 2.372226 1.090900 8 H 2.123619 3.430664 3.642529 3.626298 1.090401 9 C 1.510269 2.488739 3.409487 2.649160 2.470213 10 H 2.124499 2.667895 3.670538 2.955333 3.405852 11 H 2.128484 2.721360 3.678779 2.418912 2.660273 12 H 2.127501 3.437817 4.232337 3.653256 2.725073 13 C 1.504182 2.500409 2.715186 3.406302 2.466317 14 H 2.120928 2.711290 3.076167 3.679628 3.404900 15 H 2.127594 2.723225 2.480679 3.694801 2.683902 16 H 2.124940 3.447719 3.700492 4.221345 2.699840 17 O 2.405015 1.375007 2.083931 2.025802 3.694666 18 H 2.950177 1.947684 2.200682 2.774369 4.204093 6 7 8 9 10 6 H 0.000000 7 H 1.788310 0.000000 8 H 1.784245 1.783917 0.000000 9 C 3.416178 2.703722 2.684590 0.000000 10 H 4.230350 3.670066 3.693272 1.088963 0.000000 11 H 3.669462 2.431548 2.972130 1.090738 1.785810 12 H 3.705667 3.097719 2.481823 1.090368 1.792932 13 C 2.680224 3.410018 2.706560 2.462624 2.706283 14 H 3.672868 4.225977 3.694671 2.675219 2.459152 15 H 2.433842 3.673374 3.046234 3.409603 3.694865 16 H 3.026702 3.698621 2.480830 2.686774 3.066769 17 O 3.984602 3.940929 4.510369 2.850348 2.460995 18 H 4.286292 4.592337 5.015323 3.622141 3.200249 11 12 13 14 15 11 H 0.000000 12 H 1.786900 0.000000 13 C 3.404623 2.661402 0.000000 14 H 3.681071 2.982092 1.089287 0.000000 15 H 4.230703 3.662780 1.091497 1.793228 0.000000 16 H 3.665972 2.421397 1.090344 1.783636 1.783716 17 O 3.223450 3.833162 2.891698 2.542791 3.253616 18 H 4.122272 4.509952 3.017408 2.535915 3.136766 16 17 18 16 H 0.000000 17 O 3.879511 0.000000 18 H 4.067080 0.966623 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.399173 0.009844 0.001335 2 6 0 0.903158 -0.571730 -0.608186 3 1 0 0.872552 -0.329144 -1.674628 4 1 0 0.827458 -1.652015 -0.461496 5 6 0 -1.571700 -0.578432 -0.733844 6 1 0 -1.524807 -0.281553 -1.782743 7 1 0 -1.537201 -1.665584 -0.650331 8 1 0 -2.492435 -0.203762 -0.285688 9 6 0 -0.461735 -0.366150 1.462714 10 1 0 0.436387 0.004323 1.954616 11 1 0 -0.510759 -1.452776 1.543651 12 1 0 -1.354085 0.081504 1.901143 13 6 0 -0.401401 1.507949 -0.133730 14 1 0 0.461838 1.907285 0.397208 15 1 0 -0.357117 1.770611 -1.192226 16 1 0 -1.319350 1.901149 0.304006 17 8 0 2.003216 -0.086599 0.059022 18 1 0 2.456073 0.594029 -0.456755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518218 2.6823358 2.6757451 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9226730861 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.026426 0.000859 0.000771 Ang= -3.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394701441 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0096 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 -0.000448367 -0.000427001 -0.000476975 2 6 0.000962925 -0.000634310 -0.000180166 3 1 -0.000000940 0.000010892 -0.000011679 4 1 -0.000035279 0.000060938 0.000047153 5 6 -0.000195588 0.000060112 0.000163681 6 1 0.000012555 -0.000106509 -0.000179707 7 1 -0.000020946 -0.000122633 0.000108500 8 1 0.000085299 0.000151247 -0.000039032 9 6 -0.000058642 0.000023016 0.000015533 10 1 -0.000103722 0.000232226 0.000115767 11 1 -0.000001969 -0.000070167 0.000115559 12 1 0.000148271 0.000177038 0.000055917 13 6 -0.000014875 -0.000160224 0.000297183 14 1 -0.000183732 0.000147645 0.000018492 15 1 0.000097954 -0.000095837 -0.000141635 16 1 0.000103888 0.000171291 -0.000065348 17 8 -0.000502307 0.000571007 0.000082617 18 1 0.000155476 0.000011271 0.000074139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962925 RMS 0.000242559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612721 RMS 0.000146342 Search for a local minimum. Step number 23 out of a maximum of 97 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 19 21 22 23 DE= -1.86D-05 DEPred=-1.54D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8993D-01 Trust test= 1.21D+00 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00279 0.00369 0.00415 0.00570 Eigenvalues --- 0.04897 0.05061 0.05488 0.05693 0.05759 Eigenvalues --- 0.05812 0.05939 0.06054 0.06265 0.06552 Eigenvalues --- 0.06595 0.10753 0.13423 0.14566 0.14802 Eigenvalues --- 0.15523 0.15629 0.15918 0.15949 0.16007 Eigenvalues --- 0.16032 0.16107 0.16202 0.16453 0.16658 Eigenvalues --- 0.25288 0.26750 0.29265 0.34190 0.36334 Eigenvalues --- 0.37131 0.37182 0.37223 0.37225 0.37231 Eigenvalues --- 0.37236 0.37263 0.37335 0.37365 0.39666 Eigenvalues --- 0.42346 0.47019 0.53994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-3.77988252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60803 -0.49997 -0.10807 Iteration 1 RMS(Cart)= 0.00607669 RMS(Int)= 0.00002803 Iteration 2 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93109 0.00046 0.00099 0.00201 0.00300 2.93409 R2 2.84175 0.00009 0.00013 0.00008 0.00020 2.84195 R3 2.85400 -0.00046 -0.00115 -0.00057 -0.00172 2.85228 R4 2.84249 0.00005 0.00004 -0.00028 -0.00024 2.84225 R5 2.06757 0.00000 0.00055 -0.00030 0.00025 2.06782 R6 2.06514 0.00000 0.00029 -0.00027 0.00002 2.06516 R7 2.59839 -0.00061 -0.00156 -0.00119 -0.00275 2.59564 R8 2.06190 -0.00021 -0.00043 -0.00009 -0.00053 2.06138 R9 2.06150 -0.00016 -0.00026 -0.00006 -0.00032 2.06119 R10 2.06056 -0.00016 -0.00030 -0.00003 -0.00033 2.06023 R11 2.05784 -0.00021 -0.00034 -0.00001 -0.00035 2.05749 R12 2.06120 -0.00013 -0.00021 -0.00005 -0.00026 2.06094 R13 2.06050 -0.00022 -0.00036 -0.00016 -0.00052 2.05998 R14 2.05845 -0.00023 -0.00048 0.00001 -0.00047 2.05798 R15 2.06263 -0.00017 -0.00033 -0.00003 -0.00036 2.06227 R16 2.06045 -0.00019 -0.00024 -0.00017 -0.00041 2.06004 R17 1.82665 0.00014 0.00030 -0.00017 0.00013 1.82678 A1 1.89218 0.00006 -0.00044 0.00050 0.00006 1.89224 A2 1.89830 -0.00003 0.00041 -0.00085 -0.00044 1.89786 A3 1.91707 -0.00004 -0.00010 -0.00092 -0.00102 1.91605 A4 1.92130 0.00000 0.00024 0.00075 0.00099 1.92228 A5 1.92257 -0.00005 -0.00082 0.00043 -0.00039 1.92218 A6 1.91217 0.00007 0.00072 0.00007 0.00078 1.91295 A7 1.85085 -0.00016 -0.00096 -0.00032 -0.00128 1.84957 A8 1.83355 -0.00016 -0.00004 -0.00134 -0.00139 1.83216 A9 1.92705 0.00061 0.00044 0.00242 0.00285 1.92990 A10 1.92631 0.00002 -0.00001 -0.00044 -0.00045 1.92586 A11 2.00107 -0.00020 -0.00078 0.00110 0.00031 2.00138 A12 1.91671 -0.00010 0.00135 -0.00154 -0.00019 1.91653 A13 1.90712 -0.00002 0.00003 0.00009 0.00012 1.90724 A14 1.90474 0.00000 -0.00009 0.00008 -0.00001 1.90473 A15 1.89974 0.00009 0.00035 0.00020 0.00055 1.90029 A16 1.92132 0.00001 -0.00003 0.00000 -0.00003 1.92129 A17 1.91548 -0.00001 0.00022 -0.00007 0.00015 1.91563 A18 1.91523 -0.00006 -0.00046 -0.00031 -0.00077 1.91446 A19 1.89466 -0.00024 -0.00101 -0.00053 -0.00154 1.89312 A20 1.89830 0.00004 -0.00015 0.00059 0.00043 1.89873 A21 1.89734 -0.00008 0.00004 0.00003 0.00007 1.89740 A22 1.92035 0.00008 0.00011 0.00009 0.00020 1.92055 A23 1.93228 0.00015 0.00091 -0.00013 0.00078 1.93307 A24 1.92025 0.00004 0.00008 -0.00004 0.00003 1.92028 A25 1.89672 -0.00001 0.00064 -0.00046 0.00018 1.89690 A26 1.90360 0.00002 -0.00013 0.00031 0.00019 1.90378 A27 1.90113 -0.00011 -0.00060 0.00008 -0.00052 1.90062 A28 1.93083 -0.00003 -0.00062 0.00002 -0.00059 1.93024 A29 1.91696 0.00006 0.00013 0.00014 0.00027 1.91724 A30 1.91421 0.00006 0.00056 -0.00010 0.00046 1.91467 A31 1.94371 0.00013 0.00049 0.00065 0.00114 1.94485 D1 0.99184 -0.00008 -0.00425 -0.00245 -0.00670 0.98514 D2 -1.04843 0.00005 -0.00379 -0.00120 -0.00498 -1.05341 D3 -3.11387 -0.00005 -0.00558 0.00016 -0.00542 -3.11929 D4 3.08084 -0.00007 -0.00398 -0.00175 -0.00573 3.07511 D5 1.04057 0.00006 -0.00352 -0.00050 -0.00402 1.03656 D6 -1.02487 -0.00004 -0.00531 0.00086 -0.00445 -1.02932 D7 -1.10972 -0.00002 -0.00291 -0.00274 -0.00565 -1.11537 D8 3.13320 0.00010 -0.00245 -0.00149 -0.00394 3.12926 D9 1.06775 0.00000 -0.00424 -0.00013 -0.00437 1.06338 D10 -1.08766 0.00003 -0.00206 -0.00008 -0.00214 -1.08980 D11 1.01406 0.00002 -0.00214 0.00003 -0.00211 1.01195 D12 3.10394 0.00000 -0.00255 -0.00017 -0.00272 3.10121 D13 3.12099 0.00004 -0.00243 0.00021 -0.00222 3.11877 D14 -1.06048 0.00003 -0.00251 0.00032 -0.00219 -1.06267 D15 1.02940 0.00001 -0.00292 0.00012 -0.00280 1.02660 D16 1.01048 -0.00001 -0.00295 -0.00063 -0.00358 1.00690 D17 3.11220 -0.00002 -0.00303 -0.00052 -0.00355 3.10865 D18 -1.08111 -0.00004 -0.00344 -0.00073 -0.00416 -1.08527 D19 0.99364 -0.00005 -0.00704 -0.00401 -0.01106 0.98258 D20 -1.09566 -0.00003 -0.00649 -0.00416 -0.01065 -1.10631 D21 3.09678 -0.00006 -0.00652 -0.00446 -0.01098 3.08579 D22 3.06442 0.00000 -0.00719 -0.00347 -0.01067 3.05375 D23 0.97512 0.00002 -0.00664 -0.00362 -0.01026 0.96486 D24 -1.11562 -0.00001 -0.00667 -0.00392 -0.01059 -1.12621 D25 -1.10203 -0.00003 -0.00760 -0.00242 -0.01002 -1.11205 D26 3.09186 0.00000 -0.00705 -0.00256 -0.00961 3.08225 D27 1.00111 -0.00003 -0.00708 -0.00287 -0.00994 0.99117 D28 -1.04784 0.00000 -0.01098 0.00094 -0.01004 -1.05789 D29 1.05848 -0.00003 -0.01142 0.00088 -0.01054 1.04794 D30 -3.13591 -0.00001 -0.01117 0.00099 -0.01018 3.13710 D31 -3.13090 -0.00001 -0.00987 0.00063 -0.00924 -3.14014 D32 -1.02458 -0.00004 -0.01031 0.00056 -0.00974 -1.03432 D33 1.06421 -0.00002 -0.01005 0.00068 -0.00938 1.05484 D34 1.03632 -0.00002 -0.01010 -0.00062 -0.01072 1.02559 D35 -3.14054 -0.00005 -0.01054 -0.00068 -0.01122 3.13142 D36 -1.05175 -0.00003 -0.01029 -0.00057 -0.01086 -1.06261 D37 -1.81611 -0.00004 0.00539 0.00052 0.00591 -1.81020 D38 0.27286 0.00008 0.00392 0.00266 0.00658 0.27944 D39 2.45321 -0.00014 0.00440 0.00166 0.00606 2.45928 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.020864 0.001800 NO RMS Displacement 0.006075 0.001200 NO Predicted change in Energy=-6.079602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.708005 0.502887 -0.067085 2 6 0 -0.506697 1.479511 -0.184552 3 1 0 -0.566557 2.136834 0.688211 4 1 0 -0.691986 2.046214 -1.100413 5 6 0 -2.971884 1.312966 0.022847 6 1 0 -2.943964 1.924884 0.925453 7 1 0 -3.051839 1.949814 -0.859041 8 1 0 -3.823877 0.633996 0.064113 9 6 0 -1.740226 -0.375940 -1.293784 10 1 0 -0.779811 -0.881281 -1.381338 11 1 0 -1.914440 0.249903 -2.169788 12 1 0 -2.548702 -1.098993 -1.184864 13 6 0 -1.551766 -0.350802 1.161323 14 1 0 -0.630640 -0.924920 1.072342 15 1 0 -1.519064 0.293389 2.041603 16 1 0 -2.403961 -1.026914 1.232131 17 8 0 0.671951 0.783451 -0.298287 18 1 0 1.167088 0.789196 0.531950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552654 0.000000 3 H 2.131469 1.094245 0.000000 4 H 2.117055 1.092834 1.795305 0.000000 5 C 1.503896 2.479495 2.628129 2.645241 0.000000 6 H 2.129507 2.714911 2.398598 3.031544 1.090835 7 H 2.127600 2.674672 2.933529 2.374123 1.090732 8 H 2.123986 3.432261 3.641174 3.627565 1.090227 9 C 1.509359 2.488914 3.408788 2.646325 2.470405 10 H 2.122434 2.660870 3.665724 2.942255 3.404649 11 H 2.127904 2.726690 3.680415 2.421712 2.656301 12 H 2.126551 3.437891 4.231771 3.653335 2.730419 13 C 1.504056 2.500719 2.717132 3.405930 2.465965 14 H 2.120765 2.715960 3.086423 3.681341 3.404555 15 H 2.127476 2.718003 2.477343 3.691710 2.688047 16 H 2.124290 3.448010 3.698811 4.220869 2.694428 17 O 2.407564 1.373553 2.082962 2.024427 3.696085 18 H 2.950759 1.947169 2.201380 2.775043 4.202928 6 7 8 9 10 6 H 0.000000 7 H 1.787926 0.000000 8 H 1.783968 1.783153 0.000000 9 C 3.415814 2.705266 2.684298 0.000000 10 H 4.228404 3.667426 3.694826 1.088776 0.000000 11 H 3.666878 2.429286 2.963746 1.090603 1.785670 12 H 3.708570 3.107174 2.487823 1.090092 1.793036 13 C 2.678171 3.409535 2.708540 2.462458 2.709695 14 H 3.673477 4.225701 3.693713 2.670414 2.458597 15 H 2.436782 3.675171 3.055919 3.409065 3.693626 16 H 3.016416 3.695086 2.477711 2.691571 3.080469 17 O 3.984376 3.942267 4.512886 2.855486 2.460070 18 H 4.283151 4.591431 5.015246 3.625372 3.200247 11 12 13 14 15 11 H 0.000000 12 H 1.786585 0.000000 13 C 3.404215 2.656739 0.000000 14 H 3.679641 2.967194 1.089037 0.000000 15 H 4.230133 3.661826 1.091305 1.792496 0.000000 16 H 3.666462 2.422397 1.090127 1.783425 1.783673 17 O 3.236759 3.834347 2.891696 2.548313 3.242807 18 H 4.133526 4.507749 3.014609 2.542055 3.120944 16 17 18 16 H 0.000000 17 O 3.883405 0.000000 18 H 4.067050 0.966689 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.400086 0.009737 0.002329 2 6 0 0.904985 -0.559454 -0.616982 3 1 0 0.873264 -0.297978 -1.679054 4 1 0 0.829044 -1.642208 -0.489848 5 6 0 -1.570960 -0.560635 -0.749623 6 1 0 -1.521995 -0.238312 -1.790599 7 1 0 -1.536392 -1.649330 -0.692646 8 1 0 -2.492933 -0.198063 -0.294536 9 6 0 -0.466099 -0.398346 1.453975 10 1 0 0.436638 -0.048398 1.952006 11 1 0 -0.526603 -1.485787 1.510764 12 1 0 -1.353090 0.048804 1.902981 13 6 0 -0.400052 1.510271 -0.100540 14 1 0 0.456248 1.897664 0.449622 15 1 0 -0.341693 1.795719 -1.152233 16 1 0 -1.323403 1.893953 0.333729 17 8 0 2.004885 -0.087652 0.057012 18 1 0 2.455198 0.605978 -0.443570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530452 2.6801061 2.6737417 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9064972389 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010988 0.000862 0.000343 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394706836 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0096 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 -0.000062085 0.000023091 -0.000079320 2 6 0.000001866 0.000113180 -0.000111562 3 1 0.000007496 -0.000042042 -0.000041632 4 1 -0.000026962 0.000067377 0.000036998 5 6 -0.000019998 0.000029311 -0.000005374 6 1 0.000020595 -0.000024214 -0.000020472 7 1 0.000015867 -0.000024284 0.000012604 8 1 0.000040796 -0.000001650 -0.000003288 9 6 -0.000020887 0.000032594 0.000002406 10 1 -0.000033327 -0.000005979 0.000014583 11 1 0.000003261 -0.000009281 0.000045920 12 1 0.000037626 -0.000000561 -0.000004968 13 6 -0.000020449 -0.000162880 0.000120523 14 1 -0.000019214 0.000045455 0.000014111 15 1 0.000001383 -0.000015746 -0.000039595 16 1 0.000027500 0.000036372 -0.000000168 17 8 -0.000023107 -0.000055127 0.000001866 18 1 0.000069639 -0.000005617 0.000057367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162880 RMS 0.000046704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131083 RMS 0.000030464 Search for a local minimum. Step number 24 out of a maximum of 97 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 19 21 22 23 24 DE= -5.39D-06 DEPred=-6.08D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.0454D-01 1.4667D-01 Trust test= 8.87D-01 RLast= 4.89D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00158 0.00282 0.00347 0.00411 0.00572 Eigenvalues --- 0.04958 0.05044 0.05473 0.05578 0.05756 Eigenvalues --- 0.05808 0.05916 0.06057 0.06222 0.06575 Eigenvalues --- 0.06594 0.10710 0.13441 0.14630 0.14809 Eigenvalues --- 0.15463 0.15638 0.15941 0.15995 0.16022 Eigenvalues --- 0.16064 0.16105 0.16239 0.16420 0.16605 Eigenvalues --- 0.25052 0.27780 0.29263 0.33530 0.36454 Eigenvalues --- 0.37130 0.37201 0.37221 0.37229 0.37233 Eigenvalues --- 0.37257 0.37269 0.37330 0.37348 0.39292 Eigenvalues --- 0.42288 0.47178 0.53364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.73915982D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85639 0.25650 -0.11510 0.00222 Iteration 1 RMS(Cart)= 0.00109387 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93409 0.00008 -0.00046 0.00057 0.00010 2.93420 R2 2.84195 -0.00006 0.00001 -0.00025 -0.00023 2.84172 R3 2.85228 -0.00006 0.00014 -0.00016 -0.00003 2.85225 R4 2.84225 0.00013 0.00006 0.00031 0.00037 2.84263 R5 2.06782 -0.00006 0.00004 -0.00017 -0.00013 2.06769 R6 2.06516 0.00001 0.00009 -0.00002 0.00007 2.06522 R7 2.59564 0.00007 0.00025 -0.00011 0.00014 2.59577 R8 2.06138 -0.00003 0.00001 -0.00008 -0.00007 2.06131 R9 2.06119 -0.00003 0.00001 -0.00006 -0.00006 2.06113 R10 2.06023 -0.00003 0.00000 -0.00007 -0.00006 2.06017 R11 2.05749 -0.00003 0.00000 -0.00008 -0.00008 2.05741 R12 2.06094 -0.00004 0.00000 -0.00010 -0.00010 2.06084 R13 2.05998 -0.00003 0.00001 -0.00008 -0.00007 2.05991 R14 2.05798 -0.00004 -0.00001 -0.00010 -0.00010 2.05788 R15 2.06227 -0.00004 0.00000 -0.00010 -0.00010 2.06217 R16 2.06004 -0.00004 0.00002 -0.00012 -0.00010 2.05994 R17 1.82678 0.00009 -0.00001 0.00014 0.00013 1.82691 A1 1.89224 -0.00001 -0.00002 -0.00003 -0.00005 1.89219 A2 1.89786 0.00000 0.00012 -0.00011 0.00002 1.89788 A3 1.91605 0.00002 0.00007 0.00007 0.00015 1.91620 A4 1.92228 0.00000 -0.00008 -0.00002 -0.00010 1.92218 A5 1.92218 0.00000 -0.00007 0.00012 0.00005 1.92223 A6 1.91295 -0.00001 -0.00001 -0.00005 -0.00006 1.91289 A7 1.84957 0.00000 0.00003 -0.00025 -0.00022 1.84935 A8 1.83216 0.00003 0.00027 0.00014 0.00041 1.83257 A9 1.92990 -0.00006 -0.00059 0.00007 -0.00052 1.92938 A10 1.92586 -0.00003 -0.00001 -0.00024 -0.00025 1.92561 A11 2.00138 0.00000 -0.00026 -0.00010 -0.00036 2.00102 A12 1.91653 0.00005 0.00057 0.00038 0.00095 1.91748 A13 1.90724 -0.00002 -0.00002 -0.00009 -0.00010 1.90714 A14 1.90473 -0.00002 -0.00001 -0.00005 -0.00006 1.90467 A15 1.90029 -0.00003 -0.00003 -0.00014 -0.00017 1.90012 A16 1.92129 0.00002 0.00001 0.00012 0.00014 1.92142 A17 1.91563 0.00003 0.00000 0.00012 0.00012 1.91575 A18 1.91446 0.00002 0.00004 0.00003 0.00007 1.91453 A19 1.89312 0.00000 0.00006 -0.00012 -0.00006 1.89306 A20 1.89873 -0.00003 -0.00008 -0.00006 -0.00014 1.89860 A21 1.89740 0.00002 -0.00003 0.00007 0.00003 1.89744 A22 1.92055 0.00002 0.00001 0.00012 0.00013 1.92068 A23 1.93307 -0.00002 0.00002 -0.00012 -0.00011 1.93296 A24 1.92028 0.00001 0.00002 0.00010 0.00013 1.92041 A25 1.89690 0.00000 0.00000 -0.00008 -0.00008 1.89682 A26 1.90378 -0.00002 -0.00010 -0.00006 -0.00017 1.90362 A27 1.90062 0.00000 -0.00004 0.00008 0.00004 1.90066 A28 1.93024 0.00000 -0.00001 -0.00010 -0.00011 1.93013 A29 1.91724 0.00002 0.00009 0.00019 0.00028 1.91752 A30 1.91467 0.00001 0.00005 -0.00002 0.00003 1.91471 A31 1.94485 0.00005 -0.00005 0.00025 0.00019 1.94504 D1 0.98514 0.00001 0.00080 0.00125 0.00204 0.98719 D2 -1.05341 0.00003 0.00067 0.00156 0.00224 -1.05117 D3 -3.11929 -0.00002 0.00014 0.00100 0.00114 -3.11815 D4 3.07511 0.00001 0.00075 0.00115 0.00190 3.07702 D5 1.03656 0.00003 0.00063 0.00146 0.00209 1.03865 D6 -1.02932 -0.00002 0.00010 0.00090 0.00100 -1.02832 D7 -1.11537 0.00001 0.00086 0.00107 0.00193 -1.11345 D8 3.12926 0.00003 0.00073 0.00138 0.00212 3.13138 D9 1.06338 -0.00002 0.00020 0.00082 0.00102 1.06440 D10 -1.08980 -0.00001 0.00008 0.00083 0.00091 -1.08889 D11 1.01195 -0.00001 0.00008 0.00089 0.00097 1.01292 D12 3.10121 -0.00001 0.00010 0.00082 0.00092 3.10214 D13 3.11877 0.00000 -0.00001 0.00099 0.00098 3.11974 D14 -1.06267 0.00000 -0.00001 0.00105 0.00105 -1.06162 D15 1.02660 0.00000 0.00002 0.00098 0.00099 1.02759 D16 1.00690 0.00001 0.00011 0.00098 0.00108 1.00798 D17 3.10865 0.00001 0.00011 0.00104 0.00115 3.10980 D18 -1.08527 0.00001 0.00014 0.00097 0.00110 -1.08417 D19 0.98258 0.00002 0.00038 0.00048 0.00086 0.98344 D20 -1.10631 0.00001 0.00038 0.00043 0.00081 -1.10550 D21 3.08579 0.00000 0.00042 0.00030 0.00072 3.08651 D22 3.05375 0.00000 0.00038 0.00037 0.00075 3.05450 D23 0.96486 0.00000 0.00037 0.00032 0.00070 0.96556 D24 -1.12621 -0.00001 0.00041 0.00019 0.00060 -1.12561 D25 -1.11205 0.00000 0.00022 0.00048 0.00071 -1.11134 D26 3.08225 -0.00001 0.00022 0.00044 0.00066 3.08291 D27 0.99117 -0.00001 0.00026 0.00030 0.00056 0.99173 D28 -1.05789 0.00001 0.00016 0.00127 0.00143 -1.05645 D29 1.04794 0.00000 0.00009 0.00106 0.00115 1.04909 D30 3.13710 -0.00001 0.00007 0.00105 0.00112 3.13821 D31 -3.14014 0.00001 0.00019 0.00119 0.00137 -3.13877 D32 -1.03432 0.00000 0.00012 0.00097 0.00109 -1.03323 D33 1.05484 0.00000 0.00010 0.00096 0.00106 1.05590 D34 1.02559 0.00002 0.00035 0.00115 0.00150 1.02710 D35 3.13142 0.00000 0.00028 0.00094 0.00122 3.13264 D36 -1.06261 0.00000 0.00026 0.00093 0.00119 -1.06142 D37 -1.81020 0.00002 -0.00349 0.00067 -0.00281 -1.81301 D38 0.27944 -0.00002 -0.00407 0.00033 -0.00374 0.27570 D39 2.45928 -0.00002 -0.00381 0.00024 -0.00357 2.45571 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003766 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-3.392884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.708086 0.502901 -0.067013 2 6 0 -0.506732 1.479565 -0.184419 3 1 0 -0.565728 2.135485 0.689370 4 1 0 -0.692690 2.047991 -1.099117 5 6 0 -2.971848 1.312970 0.022566 6 1 0 -2.943559 1.925651 0.924598 7 1 0 -3.052068 1.948919 -0.859910 8 1 0 -3.823674 0.633900 0.064727 9 6 0 -1.740213 -0.375976 -1.293660 10 1 0 -0.780117 -0.881942 -1.380570 11 1 0 -1.913532 0.250017 -2.169671 12 1 0 -2.549126 -1.098541 -1.185130 13 6 0 -1.552131 -0.350932 1.161573 14 1 0 -0.630316 -0.923958 1.073361 15 1 0 -1.520761 0.293283 2.041819 16 1 0 -2.403757 -1.027754 1.231614 17 8 0 0.671507 0.782855 -0.299273 18 1 0 1.168450 0.789761 0.529957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552710 0.000000 3 H 2.131297 1.094176 0.000000 4 H 2.117444 1.092868 1.795122 0.000000 5 C 1.503772 2.479394 2.628797 2.644427 0.000000 6 H 2.129297 2.714229 2.398633 3.029323 1.090797 7 H 2.127426 2.674942 2.935467 2.373542 1.090702 8 H 2.123730 3.432102 3.641311 3.627292 1.090193 9 C 1.509344 2.488960 3.408704 2.647786 2.470205 10 H 2.122345 2.661246 3.665445 2.944719 3.404426 11 H 2.127752 2.726188 3.680446 2.422654 2.656277 12 H 2.126535 3.437939 4.231613 3.654370 2.729946 13 C 1.504253 2.501054 2.716291 3.406493 2.466070 14 H 2.120841 2.715549 3.084123 3.681852 3.404525 15 H 2.127488 2.718760 2.476876 3.691908 2.687526 16 H 2.124452 3.448261 3.698440 4.221406 2.695090 17 O 2.407235 1.373625 2.082733 2.025180 3.695760 18 H 2.951799 1.947408 2.200854 2.775044 4.203957 6 7 8 9 10 6 H 0.000000 7 H 1.787955 0.000000 8 H 1.783984 1.783144 0.000000 9 C 3.415581 2.704485 2.684376 0.000000 10 H 4.228103 3.666963 3.694576 1.088733 0.000000 11 H 3.666498 2.428581 2.964548 1.090552 1.785676 12 H 3.708404 3.105757 2.487562 1.090055 1.792904 13 C 2.678630 3.409621 2.707927 2.462553 2.709330 14 H 3.673349 4.225617 3.693480 2.671131 2.458858 15 H 2.436630 3.675060 3.054230 3.409030 3.693569 16 H 3.017987 3.695316 2.477677 2.691117 3.079119 17 O 3.984037 3.941958 4.512354 2.854486 2.459262 18 H 4.284227 4.592183 5.016177 3.625581 3.200253 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 3.404253 2.657054 0.000000 14 H 3.679962 2.968686 1.088983 0.000000 15 H 4.229987 3.661681 1.091252 1.792339 0.000000 16 H 3.666301 2.422147 1.090073 1.783511 1.783607 17 O 3.234924 3.833650 2.892077 2.547955 3.244446 18 H 4.132545 4.508612 3.016899 2.543163 3.124751 16 17 18 16 H 0.000000 17 O 3.883190 0.000000 18 H 4.068949 0.966758 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873548 -0.309683 -1.676605 4 1 0 0.828900 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744436 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677451 8 1 0 -2.492699 -0.200604 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473291 1.522871 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456507 0.601298 -0.448552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528468 2.6804137 2.6738728 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9082487445 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)3(CH2OH)\acc_N_cation_OH_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004135 -0.000099 -0.000134 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707175 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0096 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 -0.000021009 -0.000005839 -0.000085911 2 6 0.000014597 0.000004623 0.000058996 3 1 -0.000006641 0.000008592 -0.000019887 4 1 0.000000552 -0.000013123 0.000005889 5 6 -0.000025544 0.000010919 0.000008142 6 1 -0.000000382 -0.000002258 -0.000005072 7 1 0.000001758 -0.000004806 0.000007890 8 1 0.000005365 0.000006521 0.000000666 9 6 0.000003840 0.000036378 0.000033760 10 1 -0.000009774 -0.000010536 -0.000006333 11 1 0.000001065 -0.000008571 0.000006314 12 1 0.000009790 -0.000006014 -0.000002311 13 6 0.000001900 -0.000042103 0.000047201 14 1 -0.000002242 0.000012430 -0.000001729 15 1 0.000000635 0.000001775 -0.000006996 16 1 0.000006282 0.000013920 -0.000010709 17 8 0.000018190 -0.000005620 -0.000027885 18 1 0.000001621 0.000003711 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085911 RMS 0.000020196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031958 RMS 0.000009299 Search for a local minimum. Step number 25 out of a maximum of 97 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 19 21 22 23 24 25 DE= -3.39D-07 DEPred=-3.39D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.67D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00156 0.00285 0.00350 0.00413 0.00578 Eigenvalues --- 0.04959 0.05155 0.05457 0.05754 0.05793 Eigenvalues --- 0.05865 0.06040 0.06160 0.06509 0.06570 Eigenvalues --- 0.06800 0.10743 0.13429 0.14627 0.14817 Eigenvalues --- 0.15497 0.15662 0.15825 0.15978 0.16032 Eigenvalues --- 0.16062 0.16100 0.16359 0.16526 0.16884 Eigenvalues --- 0.25020 0.28359 0.29340 0.32053 0.36466 Eigenvalues --- 0.37141 0.37201 0.37213 0.37227 0.37229 Eigenvalues --- 0.37246 0.37295 0.37317 0.37356 0.39204 Eigenvalues --- 0.42295 0.47157 0.52613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.63399489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02803 0.01838 -0.09054 0.03264 0.01149 Iteration 1 RMS(Cart)= 0.00027602 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 0.00002 0.00003 0.00000 0.00004 2.93423 R2 2.84172 0.00002 0.00000 0.00006 0.00005 2.84177 R3 2.85225 -0.00003 0.00002 -0.00010 -0.00008 2.85217 R4 2.84263 0.00003 0.00000 0.00013 0.00013 2.84275 R5 2.06769 -0.00001 -0.00004 0.00000 -0.00004 2.06766 R6 2.06522 -0.00001 -0.00001 -0.00001 -0.00002 2.06520 R7 2.59577 0.00002 0.00001 0.00004 0.00005 2.59583 R8 2.06131 -0.00001 0.00001 -0.00003 -0.00002 2.06129 R9 2.06113 -0.00001 0.00000 -0.00003 -0.00003 2.06110 R10 2.06017 -0.00001 0.00001 -0.00003 -0.00002 2.06014 R11 2.05741 0.00000 0.00001 -0.00002 -0.00001 2.05739 R12 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06081 R13 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05989 R14 2.05788 -0.00001 0.00001 -0.00004 -0.00003 2.05785 R15 2.06217 0.00000 0.00001 -0.00002 -0.00002 2.06215 R16 2.05994 -0.00001 0.00000 -0.00004 -0.00004 2.05990 R17 1.82691 0.00000 -0.00002 0.00003 0.00001 1.82692 A1 1.89219 0.00000 0.00004 -0.00003 0.00001 1.89220 A2 1.89788 0.00000 -0.00005 0.00008 0.00003 1.89791 A3 1.91620 0.00000 -0.00005 0.00000 -0.00005 1.91615 A4 1.92218 0.00000 0.00003 0.00002 0.00005 1.92223 A5 1.92223 0.00000 0.00005 -0.00008 -0.00003 1.92220 A6 1.91289 0.00000 -0.00002 0.00001 -0.00002 1.91287 A7 1.84935 0.00000 0.00001 0.00011 0.00011 1.84946 A8 1.83257 -0.00002 -0.00004 -0.00011 -0.00014 1.83243 A9 1.92938 0.00002 0.00004 -0.00005 -0.00001 1.92937 A10 1.92561 0.00000 -0.00004 -0.00003 -0.00007 1.92554 A11 2.00102 0.00001 0.00005 0.00009 0.00014 2.00116 A12 1.91748 -0.00001 -0.00003 -0.00002 -0.00005 1.91743 A13 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A14 1.90467 0.00000 0.00001 -0.00003 -0.00002 1.90464 A15 1.90012 0.00000 -0.00001 0.00000 -0.00001 1.90011 A16 1.92142 0.00000 0.00001 0.00000 0.00001 1.92143 A17 1.91575 0.00000 -0.00001 0.00002 0.00001 1.91576 A18 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A19 1.89306 0.00002 0.00000 0.00009 0.00009 1.89315 A20 1.89860 0.00000 0.00003 -0.00001 0.00002 1.89862 A21 1.89744 0.00001 0.00000 0.00004 0.00003 1.89747 A22 1.92068 -0.00001 0.00001 -0.00002 -0.00001 1.92067 A23 1.93296 -0.00002 -0.00004 -0.00010 -0.00014 1.93282 A24 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A25 1.89682 -0.00001 -0.00006 0.00000 -0.00005 1.89677 A26 1.90362 0.00000 0.00000 -0.00005 -0.00005 1.90357 A27 1.90066 -0.00002 0.00002 -0.00010 -0.00008 1.90057 A28 1.93013 0.00000 0.00002 -0.00001 0.00000 1.93013 A29 1.91752 0.00001 0.00003 0.00008 0.00011 1.91763 A30 1.91471 0.00001 -0.00002 0.00008 0.00006 1.91477 A31 1.94504 0.00000 0.00003 -0.00006 -0.00004 1.94501 D1 0.98719 -0.00001 0.00016 -0.00009 0.00006 0.98725 D2 -1.05117 0.00000 0.00021 -0.00006 0.00016 -1.05102 D3 -3.11815 0.00001 0.00025 0.00005 0.00030 -3.11785 D4 3.07702 -0.00001 0.00019 -0.00004 0.00015 3.07717 D5 1.03865 0.00000 0.00024 0.00000 0.00024 1.03890 D6 -1.02832 0.00002 0.00028 0.00011 0.00039 -1.02793 D7 -1.11345 -0.00001 0.00010 0.00002 0.00012 -1.11332 D8 3.13138 0.00000 0.00016 0.00006 0.00022 3.13159 D9 1.06440 0.00001 0.00019 0.00017 0.00036 1.06476 D10 -1.08889 0.00000 0.00010 0.00013 0.00023 -1.08866 D11 1.01292 0.00000 0.00011 0.00011 0.00023 1.01315 D12 3.10214 0.00000 0.00011 0.00011 0.00022 3.10236 D13 3.11974 0.00000 0.00012 0.00004 0.00016 3.11990 D14 -1.06162 0.00000 0.00013 0.00002 0.00015 -1.06147 D15 1.02759 0.00000 0.00014 0.00002 0.00015 1.02774 D16 1.00798 0.00000 0.00010 0.00007 0.00017 1.00815 D17 3.10980 0.00000 0.00011 0.00004 0.00016 3.10996 D18 -1.08417 0.00000 0.00012 0.00004 0.00016 -1.08402 D19 0.98344 0.00000 0.00004 -0.00004 0.00000 0.98344 D20 -1.10550 0.00000 0.00001 -0.00006 -0.00005 -1.10556 D21 3.08651 0.00000 -0.00001 -0.00008 -0.00009 3.08642 D22 3.05450 0.00000 0.00008 -0.00001 0.00006 3.05456 D23 0.96556 0.00000 0.00005 -0.00004 0.00001 0.96557 D24 -1.12561 0.00000 0.00003 -0.00006 -0.00002 -1.12564 D25 -1.11134 0.00000 0.00014 -0.00009 0.00005 -1.11129 D26 3.08291 0.00000 0.00011 -0.00012 -0.00001 3.08290 D27 0.99173 0.00000 0.00009 -0.00013 -0.00004 0.99169 D28 -1.05645 0.00000 0.00049 0.00002 0.00052 -1.05594 D29 1.04909 0.00000 0.00049 -0.00002 0.00046 1.04955 D30 3.13821 0.00000 0.00048 -0.00002 0.00046 3.13867 D31 -3.13877 0.00000 0.00044 0.00011 0.00055 -3.13822 D32 -1.03323 0.00000 0.00043 0.00007 0.00050 -1.03273 D33 1.05590 0.00000 0.00043 0.00007 0.00049 1.05639 D34 1.02710 0.00000 0.00039 0.00013 0.00052 1.02761 D35 3.13264 0.00000 0.00038 0.00008 0.00046 3.13310 D36 -1.06142 0.00000 0.00038 0.00008 0.00046 -1.06096 D37 -1.81301 -0.00002 -0.00079 -0.00019 -0.00099 -1.81400 D38 0.27570 0.00001 -0.00071 -0.00003 -0.00075 0.27495 D39 2.45571 0.00000 -0.00075 -0.00002 -0.00078 2.45493 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-2.416860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5043 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0942 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3736 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,14) 1.089 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0913 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4145 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.7405 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.79 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.1329 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.1356 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.6004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.96 -DE/DX = 0.0 ! ! A8 A(1,2,4) 104.9986 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5453 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3295 -DE/DX = 0.0 ! ! A11 A(3,2,17) 114.65 -DE/DX = 0.0 ! ! A12 A(4,2,17) 109.8635 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.2711 -DE/DX = 0.0 ! ! A14 A(1,5,7) 109.1295 -DE/DX = 0.0 ! ! A15 A(1,5,8) 108.8689 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.0894 -DE/DX = 0.0 ! ! A17 A(6,5,8) 109.7642 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.6946 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.4642 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.7816 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.7152 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0469 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7504 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0315 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.6799 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.0691 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.8995 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.5882 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.8656 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.7047 -DE/DX = 0.0 ! ! A31 A(2,17,18) 111.4427 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 56.5618 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -60.2278 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -178.657 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 176.3001 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) 59.5105 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) -58.9186 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -63.7957 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 179.4147 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 60.9855 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -62.3891 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 58.0362 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 177.7393 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 178.7482 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -60.8265 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 58.8766 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) 57.7531 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 178.1784 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -62.1185 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 56.3468 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -63.3406 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 176.844 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 175.0099 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) 55.3225 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -64.4928 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -63.6751 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 176.6375 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 56.8222 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -60.5304 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 60.1084 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 179.8063 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -179.8383 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -59.1995 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 60.4984 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) 58.8484 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 179.4872 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -60.8149 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) -103.8779 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) 15.7965 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) 140.7016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.708086 0.502901 -0.067013 2 6 0 -0.506732 1.479565 -0.184419 3 1 0 -0.565728 2.135485 0.689370 4 1 0 -0.692690 2.047991 -1.099117 5 6 0 -2.971848 1.312970 0.022566 6 1 0 -2.943559 1.925651 0.924598 7 1 0 -3.052068 1.948919 -0.859910 8 1 0 -3.823674 0.633900 0.064727 9 6 0 -1.740213 -0.375976 -1.293660 10 1 0 -0.780117 -0.881942 -1.380570 11 1 0 -1.913532 0.250017 -2.169671 12 1 0 -2.549126 -1.098541 -1.185130 13 6 0 -1.552131 -0.350932 1.161573 14 1 0 -0.630316 -0.923958 1.073361 15 1 0 -1.520761 0.293283 2.041819 16 1 0 -2.403757 -1.027754 1.231614 17 8 0 0.671507 0.782855 -0.299273 18 1 0 1.168450 0.789761 0.529957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552710 0.000000 3 H 2.131297 1.094176 0.000000 4 H 2.117444 1.092868 1.795122 0.000000 5 C 1.503772 2.479394 2.628797 2.644427 0.000000 6 H 2.129297 2.714229 2.398633 3.029323 1.090797 7 H 2.127426 2.674942 2.935467 2.373542 1.090702 8 H 2.123730 3.432102 3.641311 3.627292 1.090193 9 C 1.509344 2.488960 3.408704 2.647786 2.470205 10 H 2.122345 2.661246 3.665445 2.944719 3.404426 11 H 2.127752 2.726188 3.680446 2.422654 2.656277 12 H 2.126535 3.437939 4.231613 3.654370 2.729946 13 C 1.504253 2.501054 2.716291 3.406493 2.466070 14 H 2.120841 2.715549 3.084123 3.681852 3.404525 15 H 2.127488 2.718760 2.476876 3.691908 2.687526 16 H 2.124452 3.448261 3.698440 4.221406 2.695090 17 O 2.407235 1.373625 2.082733 2.025180 3.695760 18 H 2.951799 1.947408 2.200854 2.775044 4.203957 6 7 8 9 10 6 H 0.000000 7 H 1.787955 0.000000 8 H 1.783984 1.783144 0.000000 9 C 3.415581 2.704485 2.684376 0.000000 10 H 4.228103 3.666963 3.694576 1.088733 0.000000 11 H 3.666498 2.428581 2.964548 1.090552 1.785676 12 H 3.708404 3.105757 2.487562 1.090055 1.792904 13 C 2.678630 3.409621 2.707927 2.462553 2.709330 14 H 3.673349 4.225617 3.693480 2.671131 2.458858 15 H 2.436630 3.675060 3.054230 3.409030 3.693569 16 H 3.017987 3.695316 2.477677 2.691117 3.079119 17 O 3.984037 3.941958 4.512354 2.854486 2.459262 18 H 4.284227 4.592183 5.016177 3.625581 3.200253 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 3.404253 2.657054 0.000000 14 H 3.679962 2.968686 1.088983 0.000000 15 H 4.229987 3.661681 1.091252 1.792339 0.000000 16 H 3.666301 2.422147 1.090073 1.783511 1.783607 17 O 3.234924 3.833650 2.892077 2.547955 3.244446 18 H 4.132545 4.508612 3.016899 2.543163 3.124751 16 17 18 16 H 0.000000 17 O 3.883190 0.000000 18 H 4.068949 0.966758 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873548 -0.309683 -1.676605 4 1 0 0.828900 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744436 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677451 8 1 0 -2.492699 -0.200604 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473291 1.522871 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456507 0.601298 -0.448552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528468 2.6804137 2.6738728 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92492 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69723 Alpha occ. eigenvalues -- -0.66945 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57758 -0.57478 -0.57244 -0.52928 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09724 -0.06801 -0.06442 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02504 -0.01879 -0.01196 Alpha virt. eigenvalues -- 0.00021 0.00604 0.01061 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29049 0.29678 0.30075 Alpha virt. eigenvalues -- 0.31338 0.33230 0.37271 0.42197 0.43039 Alpha virt. eigenvalues -- 0.46485 0.53796 0.54786 0.56261 0.58445 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64448 0.66462 0.66779 Alpha virt. eigenvalues -- 0.68398 0.69451 0.70824 0.72210 0.73160 Alpha virt. eigenvalues -- 0.74010 0.74216 0.75662 0.77512 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99079 1.03817 1.06078 Alpha virt. eigenvalues -- 1.19268 1.26016 1.26817 1.27810 1.30650 Alpha virt. eigenvalues -- 1.31474 1.42937 1.43201 1.55180 1.60225 Alpha virt. eigenvalues -- 1.60796 1.62966 1.63724 1.64976 1.65621 Alpha virt. eigenvalues -- 1.68966 1.69924 1.72329 1.82400 1.82522 Alpha virt. eigenvalues -- 1.83681 1.85774 1.86328 1.87874 1.89289 Alpha virt. eigenvalues -- 1.90826 1.91286 1.91723 1.93148 1.93500 Alpha virt. eigenvalues -- 2.05326 2.11110 2.11932 2.14373 2.20430 Alpha virt. eigenvalues -- 2.22423 2.23115 2.27105 2.39920 2.40656 Alpha virt. eigenvalues -- 2.41751 2.44843 2.45106 2.46126 2.47683 Alpha virt. eigenvalues -- 2.48935 2.50535 2.53004 2.63699 2.66905 Alpha virt. eigenvalues -- 2.68466 2.70196 2.73455 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97619 3.03962 3.04950 Alpha virt. eigenvalues -- 3.06832 3.21016 3.22185 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25582 3.28284 3.31120 3.33346 3.79756 Alpha virt. eigenvalues -- 3.98784 4.31201 4.33470 4.34010 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962922 0.165862 -0.039525 -0.048958 0.232369 -0.029727 2 C 0.165862 4.733982 0.386358 0.402649 -0.035592 -0.003346 3 H -0.039525 0.386358 0.556316 -0.033442 0.000326 0.003942 4 H -0.048958 0.402649 -0.033442 0.530500 -0.000506 -0.000398 5 C 0.232369 -0.035592 0.000326 -0.000506 4.920474 0.389137 6 H -0.029727 -0.003346 0.003942 -0.000398 0.389137 0.506252 7 H -0.029921 -0.002555 -0.000734 0.004627 0.389734 -0.023640 8 H -0.027543 0.002799 -0.000068 -0.000247 0.391295 -0.023206 9 C 0.234225 -0.039797 0.004341 -0.004799 -0.043569 0.003940 10 H -0.028627 -0.005795 0.000337 -0.000241 0.003707 -0.000182 11 H -0.030271 -0.002218 -0.000023 0.003716 -0.002714 0.000042 12 H -0.029290 0.003542 -0.000158 -0.000042 -0.003290 -0.000009 13 C 0.225051 -0.033160 -0.005392 0.004593 -0.042119 -0.003087 14 H -0.032496 -0.003741 0.000187 0.000224 0.004100 0.000036 15 H -0.030483 -0.002091 0.003614 -0.000034 -0.003162 0.003266 16 H -0.028513 0.003680 -0.000040 -0.000144 -0.002643 -0.000388 17 O -0.062594 0.274764 -0.025118 -0.037680 0.002113 0.000026 18 H 0.000481 -0.025487 -0.011230 0.005452 -0.000083 -0.000013 7 8 9 10 11 12 1 N -0.029921 -0.027543 0.234225 -0.028627 -0.030271 -0.029290 2 C -0.002555 0.002799 -0.039797 -0.005795 -0.002218 0.003542 3 H -0.000734 -0.000068 0.004341 0.000337 -0.000023 -0.000158 4 H 0.004627 -0.000247 -0.004799 -0.000241 0.003716 -0.000042 5 C 0.389734 0.391295 -0.043569 0.003707 -0.002714 -0.003290 6 H -0.023640 -0.023206 0.003940 -0.000182 0.000042 -0.000009 7 H 0.501428 -0.023140 -0.003424 0.000017 0.003255 -0.000320 8 H -0.023140 0.496944 -0.002436 0.000007 -0.000520 0.003098 9 C -0.003424 -0.002436 4.938294 0.389119 0.389068 0.391113 10 H 0.000017 0.000007 0.389119 0.474002 -0.021558 -0.022292 11 H 0.003255 -0.000520 0.389068 -0.021558 0.506173 -0.024010 12 H -0.000320 0.003098 0.391113 -0.022292 -0.024010 0.505051 13 C 0.004072 -0.003455 -0.046604 -0.003008 0.003874 -0.003235 14 H -0.000187 -0.000054 -0.002800 0.003212 0.000042 -0.000539 15 H 0.000003 -0.000342 0.003936 0.000014 -0.000202 0.000049 16 H 0.000011 0.002949 -0.003366 -0.000306 0.000018 0.003392 17 O 0.000045 -0.000081 -0.004477 0.011016 -0.000239 0.000073 18 H 0.000004 0.000003 0.000025 -0.000289 0.000003 -0.000005 13 14 15 16 17 18 1 N 0.225051 -0.032496 -0.030483 -0.028513 -0.062594 0.000481 2 C -0.033160 -0.003741 -0.002091 0.003680 0.274764 -0.025487 3 H -0.005392 0.000187 0.003614 -0.000040 -0.025118 -0.011230 4 H 0.004593 0.000224 -0.000034 -0.000144 -0.037680 0.005452 5 C -0.042119 0.004100 -0.003162 -0.002643 0.002113 -0.000083 6 H -0.003087 0.000036 0.003266 -0.000388 0.000026 -0.000013 7 H 0.004072 -0.000187 0.000003 0.000011 0.000045 0.000004 8 H -0.003455 -0.000054 -0.000342 0.002949 -0.000081 0.000003 9 C -0.046604 -0.002800 0.003936 -0.003366 -0.004477 0.000025 10 H -0.003008 0.003212 0.000014 -0.000306 0.011016 -0.000289 11 H 0.003874 0.000042 -0.000202 0.000018 -0.000239 0.000003 12 H -0.003235 -0.000539 0.000049 0.003392 0.000073 -0.000005 13 C 4.942818 0.386640 0.387537 0.392153 -0.000071 0.001976 14 H 0.386640 0.498259 -0.023881 -0.021883 0.010576 0.000197 15 H 0.387537 -0.023881 0.514780 -0.023189 -0.000483 -0.000044 16 H 0.392153 -0.021883 -0.023189 0.493689 0.000204 -0.000018 17 O -0.000071 0.010576 -0.000483 0.000204 8.022604 0.297594 18 H 0.001976 0.000197 -0.000044 -0.000018 0.297594 0.377023 Mulliken charges: 1 1 N -0.402961 2 C 0.180145 3 H 0.160309 4 H 0.174730 5 C -0.199578 6 H 0.177353 7 H 0.180723 8 H 0.183998 9 C -0.202790 10 H 0.200868 11 H 0.175562 12 H 0.176872 13 C -0.208583 14 H 0.182107 15 H 0.170711 16 H 0.184395 17 O -0.488272 18 H 0.354409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402961 2 C 0.515184 5 C 0.342496 9 C 0.350513 13 C 0.328631 17 O -0.133863 Electronic spatial extent (au): = 608.4669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4723 Y= 0.7929 Z= -1.3285 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4204 YY= -30.0436 ZZ= -30.4823 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2284 YY= -0.3949 ZZ= -0.8335 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8127 YYY= 1.2286 ZZZ= 0.5262 XYY= 1.7007 XXY= 7.7854 XXZ= -7.8054 XZZ= 0.7694 YZZ= -0.3595 YYZ= -0.6102 XYZ= -1.4728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3003 YYYY= -175.1563 ZZZZ= -176.0760 XXXY= 22.9699 XXXZ= -16.1203 YYYX= 1.3515 YYYZ= -0.8907 ZZZX= -1.9168 ZZZY= -3.3827 XXYY= -82.0845 XXZZ= -82.6778 YYZZ= -62.5821 XXYZ= 1.0216 YYXZ= -1.2821 ZZXY= 1.5998 N-N= 2.849082487445D+02 E-N=-1.231902463842D+03 KE= 2.866401907059D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|AC C212|10-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Opt_OH_func_2||1,1|N,-1.7080855493,0.5029010135,-0.067 0131212|C,-0.5067318752,1.4795648983,-0.1844192883|H,-0.5657279814,2.1 354854191,0.6893704677|H,-0.6926898985,2.0479913947,-1.0991170027|C,-2 .9718479703,1.3129698683,0.0225662805|H,-2.9435589321,1.9256506979,0.9 245979287|H,-3.0520681834,1.9489185641,-0.8599098585|H,-3.8236735849,0 .6338998209,0.0647270399|C,-1.7402128104,-0.3759758739,-1.2936597123|H ,-0.7801173651,-0.881942265,-1.3805700522|H,-1.9135315542,0.2500171219 ,-2.1696712218|H,-2.5491264635,-1.098540592,-1.1851302695|C,-1.5521310 029,-0.3509321319,1.1615728149|H,-0.6303158584,-0.9239581899,1.0733607 397|H,-1.520760555,0.2932826705,2.0418191174|H,-2.4037569509,-1.027753 7834,1.2316139541|O,0.6715074326,0.7828546833,-0.2992727883|H,1.168449 7931,0.7897611134,0.529957292||Version=EM64W-G09RevD.01|State=1-A|HF=- 289.3947072|RMSD=4.686e-009|RMSF=2.020e-005|Dipole=-0.5683903,0.143354 1,0.6019955|Quadrupole=1.1142738,-0.6136336,-0.5006402,0.5890517,2.988 4386,0.1925232|PG=C01 [X(C4H12N1O1)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 15 minutes 55.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 16:12:33 2015.