Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 600. 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 09-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N( CH3)3(CH2CN)_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; -------------------------------- kyh12_N(CH3)3(CH2CN)_optimsation -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 -0.00001 -0.00002 C -0.82845 -0.07314 1.25953 H -1.518 -0.91393 1.18022 H -0.16337 -0.21445 2.11181 H -1.38531 0.85762 1.37038 C -0.90873 0.19487 -1.18927 H -0.30116 0.24677 -2.09306 H -1.46567 1.12314 -1.0596 C 0.95951 1.16118 0.09564 H 1.61061 1.01113 0.95717 H 1.55286 1.20505 -0.81798 H 0.38835 2.08218 0.21484 C 0.77767 -1.2829 -0.1659 H 0.07616 -2.11476 -0.23362 H 1.37197 -1.2201 -1.07779 H 1.43058 -1.41405 0.69734 C -1.88088 -0.99645 -1.27446 N -2.6047 -1.88345 -1.33788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,9) 1.5094 estimate D2E/DX2 ! ! R4 R(1,13) 1.5093 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,5) 1.0903 estimate D2E/DX2 ! ! R8 R(6,7) 1.0903 estimate D2E/DX2 ! ! R9 R(6,8) 1.0903 estimate D2E/DX2 ! ! R10 R(6,17) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.0903 estimate D2E/DX2 ! ! R12 R(9,11) 1.0903 estimate D2E/DX2 ! ! R13 R(9,12) 1.0903 estimate D2E/DX2 ! ! R14 R(13,14) 1.0903 estimate D2E/DX2 ! ! R15 R(13,15) 1.0903 estimate D2E/DX2 ! ! R16 R(13,16) 1.0903 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4707 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4699 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4717 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4732 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4704 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8927 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8927 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8942 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0432 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0423 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0436 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8928 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8917 estimate D2E/DX2 ! ! A15 A(1,6,17) 108.8908 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0437 estimate D2E/DX2 ! ! A17 A(7,6,17) 110.045 estimate D2E/DX2 ! ! A18 A(8,6,17) 110.0444 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.8954 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.8937 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.8919 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0415 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0427 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0434 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.8937 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.894 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.8918 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0434 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.0429 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.0429 estimate D2E/DX2 ! ! A31 L(6,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(6,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.967 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9666 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0325 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9665 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0339 estimate D2E/DX2 ! ! D6 D(9,1,2,5) 59.9671 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0352 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 59.9644 estimate D2E/DX2 ! ! D9 D(13,1,2,5) 179.9654 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9781 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 59.9783 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -60.0211 estimate D2E/DX2 ! ! D13 D(9,1,6,7) 59.9796 estimate D2E/DX2 ! ! D14 D(9,1,6,8) -60.0202 estimate D2E/DX2 ! ! D15 D(9,1,6,17) 179.9804 estimate D2E/DX2 ! ! D16 D(13,1,6,7) -60.0209 estimate D2E/DX2 ! ! D17 D(13,1,6,8) 179.9793 estimate D2E/DX2 ! ! D18 D(13,1,6,17) 59.9799 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 59.9822 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.982 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.0181 estimate D2E/DX2 ! ! D22 D(6,1,9,10) 179.9811 estimate D2E/DX2 ! ! D23 D(6,1,9,11) -60.0191 estimate D2E/DX2 ! ! D24 D(6,1,9,12) 59.9809 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0166 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9831 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9831 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.983 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.9842 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.0164 estimate D2E/DX2 ! ! D31 D(6,1,13,14) -60.0177 estimate D2E/DX2 ! ! D32 D(6,1,13,15) 59.9835 estimate D2E/DX2 ! ! D33 D(6,1,13,16) 179.983 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 179.981 estimate D2E/DX2 ! ! D35 D(9,1,13,15) -60.0178 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 59.9817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000007 -0.000012 -0.000019 2 6 0 -0.828452 -0.073142 1.259531 3 1 0 -1.517997 -0.913929 1.180219 4 1 0 -0.163369 -0.214445 2.111810 5 1 0 -1.385313 0.857615 1.370379 6 6 0 -0.908728 0.194874 -1.189272 7 1 0 -0.301155 0.246770 -2.093061 8 1 0 -1.465669 1.123138 -1.059603 9 6 0 0.959510 1.161177 0.095639 10 1 0 1.610611 1.011126 0.957168 11 1 0 1.552859 1.205045 -0.817982 12 1 0 0.388349 2.082180 0.214840 13 6 0 0.777670 -1.282903 -0.165897 14 1 0 0.076160 -2.114756 -0.233617 15 1 0 1.371973 -1.220101 -1.077786 16 1 0 1.430583 -1.414050 0.697344 17 6 0 -1.880884 -0.996451 -1.274456 18 7 0 -2.604698 -1.883447 -1.337879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128967 1.090269 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090271 1.786654 1.786667 0.000000 6 C 1.509330 2.464734 2.686101 3.408848 2.686666 7 H 2.128947 3.408850 3.679985 4.232333 3.680210 8 H 2.128931 2.686171 3.028066 3.680078 2.445766 9 C 1.509365 2.464751 3.408874 2.686659 2.686132 10 H 2.129013 2.686278 3.680187 2.445859 3.028179 11 H 2.128995 3.408880 4.232377 3.680227 3.680012 12 H 2.128969 2.686521 3.680052 3.029418 2.445548 13 C 1.509340 2.464750 2.686681 2.686095 3.408879 14 H 2.128970 2.686262 2.445865 3.028132 3.680176 15 H 2.128973 3.408876 3.680252 3.679965 4.232380 16 H 2.128945 2.686508 3.029425 2.445496 3.680042 17 C 2.480883 2.895031 2.482725 3.876621 3.267767 18 N 3.481611 3.630261 2.908901 4.543788 4.041656 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090262 1.786659 0.000000 9 C 2.464762 2.686229 2.686545 0.000000 10 H 3.408891 3.680080 3.680137 1.090266 0.000000 11 H 2.686580 2.445708 3.029290 1.090271 1.786644 12 H 2.686236 3.028292 2.445680 1.090266 1.786654 13 C 2.464764 2.686582 3.408858 2.464750 2.686566 14 H 2.686572 3.029307 3.680142 3.408879 3.680169 15 H 2.686295 2.445782 3.680124 2.686547 3.029251 16 H 3.408861 3.680163 4.232312 2.686215 2.445690 17 C 1.540000 2.170543 2.170536 3.821042 4.604460 18 N 2.686600 3.227141 3.227132 4.901866 5.604875 11 12 13 14 15 11 H 0.000000 12 H 1.786665 0.000000 13 C 2.686265 3.408858 0.000000 14 H 3.680109 4.232357 1.090267 0.000000 15 H 2.445721 3.680144 1.090267 1.786662 0.000000 16 H 3.028337 3.680039 1.090266 1.786656 1.786655 17 C 4.104333 4.104314 2.894627 2.482735 3.266462 18 N 5.205224 5.205331 3.629685 2.908591 4.039999 16 17 18 16 H 0.000000 17 C 3.876622 0.000000 18 N 4.543783 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.673094 -0.009137 -0.000005 2 6 0 0.536294 -0.868759 1.233069 3 1 0 -0.444470 -1.344904 1.224445 4 1 0 1.319804 -1.626852 1.223619 5 1 0 0.637540 -0.237724 2.116377 6 6 0 -0.406816 1.045317 -0.000532 7 1 0 -0.299069 1.660535 -0.894159 8 1 0 -0.299068 1.661398 0.892500 9 6 0 2.027249 0.657531 -0.000823 10 1 0 2.799622 -0.111962 -0.000094 11 1 0 2.116102 1.275262 -0.894805 12 1 0 2.116232 1.277113 0.891859 13 6 0 0.535728 -0.870654 -1.231681 14 1 0 -0.444666 -1.347522 -1.221418 15 1 0 0.635670 -0.240836 -2.116002 16 1 0 1.319814 -1.628145 -1.221877 17 6 0 -1.781489 0.351145 -0.000186 18 7 0 -2.804995 -0.165697 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530504 1.7519323 1.7425442 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1225091592 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389463268 A.U. after 15 cycles NFock= 15 Conv=0.46D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66929 -14.51079 -10.47761 -10.43073 -10.42416 Alpha occ. eigenvalues -- -10.42415 -10.40312 -1.21960 -1.08076 -0.96650 Alpha occ. eigenvalues -- -0.94145 -0.93893 -0.83225 -0.73744 -0.72615 Alpha occ. eigenvalues -- -0.71924 -0.66561 -0.65258 -0.61851 -0.60758 Alpha occ. eigenvalues -- -0.60072 -0.59330 -0.59256 -0.59093 -0.52288 Alpha occ. eigenvalues -- -0.51104 -0.50476 Alpha virt. eigenvalues -- -0.17319 -0.13419 -0.12153 -0.08266 -0.07826 Alpha virt. eigenvalues -- -0.07628 -0.06224 -0.04293 -0.03636 -0.03446 Alpha virt. eigenvalues -- -0.03384 -0.02310 -0.02085 0.00519 0.00837 Alpha virt. eigenvalues -- 0.02432 0.02470 0.03321 0.17775 0.27888 Alpha virt. eigenvalues -- 0.27973 0.28967 0.29759 0.34499 0.36081 Alpha virt. eigenvalues -- 0.38669 0.41799 0.44372 0.47545 0.49209 Alpha virt. eigenvalues -- 0.52408 0.52445 0.54812 0.57867 0.58993 Alpha virt. eigenvalues -- 0.60709 0.62002 0.63303 0.63709 0.67031 Alpha virt. eigenvalues -- 0.67794 0.68362 0.69601 0.71478 0.72656 Alpha virt. eigenvalues -- 0.73245 0.74747 0.77713 0.77854 0.79322 Alpha virt. eigenvalues -- 0.81546 0.82373 0.99440 1.02820 1.10589 Alpha virt. eigenvalues -- 1.24772 1.24959 1.26393 1.27079 1.29270 Alpha virt. eigenvalues -- 1.31101 1.34964 1.38042 1.45047 1.51256 Alpha virt. eigenvalues -- 1.55822 1.60509 1.60641 1.61588 1.63329 Alpha virt. eigenvalues -- 1.65598 1.66538 1.68258 1.68646 1.75196 Alpha virt. eigenvalues -- 1.77614 1.81577 1.82484 1.83000 1.83964 Alpha virt. eigenvalues -- 1.85723 1.86131 1.89133 1.89319 1.89465 Alpha virt. eigenvalues -- 1.90948 1.92496 1.94151 1.94321 2.07451 Alpha virt. eigenvalues -- 2.10084 2.11432 2.17347 2.20831 2.21613 Alpha virt. eigenvalues -- 2.30628 2.38347 2.40952 2.44172 2.44184 Alpha virt. eigenvalues -- 2.45499 2.46774 2.47473 2.49868 2.52095 Alpha virt. eigenvalues -- 2.61477 2.65473 2.66437 2.66757 2.70549 Alpha virt. eigenvalues -- 2.70714 2.73679 2.74168 2.78832 2.93772 Alpha virt. eigenvalues -- 2.98926 3.02909 3.03277 3.14617 3.19350 Alpha virt. eigenvalues -- 3.19856 3.21688 3.21913 3.23589 3.29810 Alpha virt. eigenvalues -- 3.31626 3.90136 3.97787 4.05429 4.30925 Alpha virt. eigenvalues -- 4.32668 4.33414 4.52249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840485 0.231395 -0.028270 -0.027871 -0.030096 0.223829 2 C 0.231395 4.963381 0.387294 0.389426 0.388392 -0.045246 3 H -0.028270 0.387294 0.467038 -0.020087 -0.021651 -0.006686 4 H -0.027871 0.389426 -0.020087 0.490090 -0.022572 0.004006 5 H -0.030096 0.388392 -0.021651 -0.022572 0.497981 -0.001403 6 C 0.223829 -0.045246 -0.006686 0.004006 -0.001403 5.031207 7 H -0.030541 0.003663 0.000122 -0.000152 0.000018 0.387283 8 H -0.030543 -0.002903 -0.000299 -0.000042 0.003165 0.387280 9 C 0.235589 -0.044177 0.003527 -0.002877 -0.002785 -0.044895 10 H -0.027205 -0.003097 -0.000001 0.002885 -0.000382 0.003559 11 H -0.029001 0.003821 -0.000178 0.000035 0.000008 -0.002848 12 H -0.029003 -0.002990 0.000026 -0.000410 0.003142 -0.002843 13 C 0.231386 -0.044948 -0.002992 -0.003280 0.003754 -0.045240 14 H -0.028268 -0.002987 0.002546 -0.000343 0.000040 -0.006688 15 H -0.030099 0.003754 0.000040 0.000034 -0.000195 -0.001395 16 H -0.027872 -0.003285 -0.000341 0.003166 0.000034 0.004007 17 C -0.036142 -0.008128 0.011562 0.000204 -0.001172 0.265054 18 N -0.000576 -0.002292 0.002688 0.000035 -0.000012 -0.065543 7 8 9 10 11 12 1 N -0.030541 -0.030543 0.235589 -0.027205 -0.029001 -0.029003 2 C 0.003663 -0.002903 -0.044177 -0.003097 0.003821 -0.002990 3 H 0.000122 -0.000299 0.003527 -0.000001 -0.000178 0.000026 4 H -0.000152 -0.000042 -0.002877 0.002885 0.000035 -0.000410 5 H 0.000018 0.003165 -0.002785 -0.000382 0.000008 0.003142 6 C 0.387283 0.387280 -0.044895 0.003559 -0.002848 -0.002843 7 H 0.466746 -0.020672 -0.002051 -0.000035 0.003219 -0.000416 8 H -0.020672 0.466747 -0.002056 -0.000035 -0.000415 0.003219 9 C -0.002051 -0.002056 4.927264 0.392148 0.389224 0.389222 10 H -0.000035 -0.000035 0.392148 0.484654 -0.022044 -0.022043 11 H 0.003219 -0.000415 0.389224 -0.022044 0.496187 -0.023288 12 H -0.000416 0.003219 0.389222 -0.022043 -0.023288 0.496198 13 C -0.002906 0.003663 -0.044179 -0.003101 -0.002986 0.003821 14 H -0.000297 0.000121 0.003527 -0.000001 0.000026 -0.000178 15 H 0.003164 0.000019 -0.002787 -0.000380 0.003142 0.000008 16 H -0.000043 -0.000152 -0.002875 0.002885 -0.000411 0.000035 17 C -0.027032 -0.027028 0.003846 -0.000188 0.000078 0.000078 18 N -0.000216 -0.000216 -0.000048 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.231386 -0.028268 -0.030099 -0.027872 -0.036142 -0.000576 2 C -0.044948 -0.002987 0.003754 -0.003285 -0.008128 -0.002292 3 H -0.002992 0.002546 0.000040 -0.000341 0.011562 0.002688 4 H -0.003280 -0.000343 0.000034 0.003166 0.000204 0.000035 5 H 0.003754 0.000040 -0.000195 0.000034 -0.001172 -0.000012 6 C -0.045240 -0.006688 -0.001395 0.004007 0.265054 -0.065543 7 H -0.002906 -0.000297 0.003164 -0.000043 -0.027032 -0.000216 8 H 0.003663 0.000121 0.000019 -0.000152 -0.027028 -0.000216 9 C -0.044179 0.003527 -0.002787 -0.002875 0.003846 -0.000048 10 H -0.003101 -0.000001 -0.000380 0.002885 -0.000188 0.000000 11 H -0.002986 0.000026 0.003142 -0.000411 0.000078 0.000001 12 H 0.003821 -0.000178 0.000008 0.000035 0.000078 0.000001 13 C 4.963375 0.387296 0.388397 0.389420 -0.008125 -0.002295 14 H 0.387296 0.467029 -0.021649 -0.020089 0.011557 0.002690 15 H 0.388397 -0.021649 0.497970 -0.022572 -0.001178 -0.000013 16 H 0.389420 -0.020089 -0.022572 0.490112 0.000205 0.000035 17 C -0.008125 0.011557 -0.001178 0.000205 4.682002 0.792426 18 N -0.002295 0.002690 -0.000013 0.000035 0.792426 6.664759 Mulliken charges: 1 1 N -0.407196 2 C -0.211072 3 H 0.205663 4 H 0.187752 5 H 0.183734 6 C -0.083438 7 H 0.220148 8 H 0.220147 9 C -0.195615 10 H 0.192382 11 H 0.185430 12 H 0.185421 13 C -0.211059 14 H 0.205667 15 H 0.183741 16 H 0.187740 17 C 0.341981 18 N -0.391426 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.407196 2 C 0.366077 6 C 0.356857 9 C 0.367618 13 C 0.366089 17 C 0.341981 18 N -0.391426 Electronic spatial extent (au): = 800.4497 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7623 Y= 1.0182 Z= -0.0005 Tot= 5.8516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9377 YY= -33.7193 ZZ= -34.6580 XY= -1.7348 XZ= 0.0007 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4994 YY= 2.7190 ZZ= 1.7803 XY= -1.7348 XZ= 0.0007 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.0740 YYY= 1.3712 ZZZ= 0.0026 XYY= 5.4701 XXY= 4.9001 XXZ= -0.0034 XZZ= 5.5996 YZZ= -0.8990 YYZ= -0.0024 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.9897 YYYY= -184.5736 ZZZZ= -177.3265 XXXY= -8.8711 XXXZ= -0.0033 YYYX= -4.0147 YYYZ= 0.0139 ZZZX= 0.0036 ZZZY= -0.0104 XXYY= -127.1652 XXZZ= -134.9564 YYZZ= -55.1676 XXYZ= -0.0066 YYXZ= 0.0038 ZZXY= 0.4376 N-N= 3.161225091592D+02 E-N=-1.330486211073D+03 KE= 3.033893162922D+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 0.002491289 -0.001773920 0.004321073 2 6 -0.001782585 -0.000414876 0.003835398 3 1 0.000436160 0.000444617 0.000549680 4 1 0.000445200 0.000296044 -0.000760198 5 1 0.000095955 0.000308008 0.000106125 6 6 -0.024946892 -0.031277972 -0.001588850 7 1 -0.000080179 -0.000383869 -0.001195838 8 1 -0.001158413 0.000429457 -0.000240686 9 6 -0.000486720 0.002340052 -0.002539095 10 1 -0.000716500 -0.000549117 -0.000339821 11 1 0.000463615 0.000006956 0.000001446 12 1 0.000076952 0.000303927 0.000348444 13 6 0.002360441 -0.003534589 0.000166968 14 1 0.000765368 0.000199146 0.000252390 15 1 0.000293281 0.000159222 -0.000069813 16 1 -0.000317621 0.000869101 -0.000082539 17 6 0.042265697 0.057893987 -0.001466997 18 7 -0.020205048 -0.025316171 -0.001297688 ------------------------------------------------------------------- Cartesian Forces: Max 0.057893987 RMS 0.012078818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038976863 RMS 0.005839426 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00246 0.04746 Eigenvalues --- 0.04746 0.04746 0.05044 0.05044 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05833 0.06083 0.14391 0.14391 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22535 0.28519 0.31414 0.31416 0.31417 Eigenvalues --- 0.31418 0.34781 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 1.36980 RFO step: Lambda=-7.73841160D-03 EMin= 2.45088752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04824918 RMS(Int)= 0.00086939 Iteration 2 RMS(Cart)= 0.00158080 RMS(Int)= 0.00011008 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00011007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00353 0.00000 0.01095 0.01095 2.86321 R2 2.85222 0.00722 0.00000 0.02243 0.02243 2.87465 R3 2.85229 0.00104 0.00000 0.00322 0.00322 2.85550 R4 2.85224 0.00353 0.00000 0.01097 0.01097 2.86320 R5 2.06031 -0.00066 0.00000 -0.00185 -0.00185 2.05846 R6 2.06031 -0.00036 0.00000 -0.00102 -0.00102 2.05929 R7 2.06031 0.00022 0.00000 0.00063 0.00063 2.06094 R8 2.06030 0.00093 0.00000 0.00261 0.00261 2.06291 R9 2.06030 0.00093 0.00000 0.00261 0.00261 2.06291 R10 2.91018 -0.03898 0.00000 -0.13306 -0.13306 2.77712 R11 2.06030 -0.00062 0.00000 -0.00174 -0.00174 2.05856 R12 2.06031 0.00025 0.00000 0.00071 0.00071 2.06102 R13 2.06030 0.00025 0.00000 0.00071 0.00071 2.06102 R14 2.06031 -0.00066 0.00000 -0.00186 -0.00186 2.05845 R15 2.06031 0.00023 0.00000 0.00064 0.00064 2.06095 R16 2.06030 -0.00036 0.00000 -0.00101 -0.00101 2.05929 R17 2.16676 0.03241 0.00000 0.02353 0.02353 2.19029 A1 1.91062 0.00180 0.00000 0.02066 0.02027 1.93090 A2 1.91061 0.00028 0.00000 -0.00693 -0.00676 1.90385 A3 1.91063 -0.00104 0.00000 0.00519 0.00477 1.91541 A4 1.91064 -0.00313 0.00000 -0.03264 -0.03246 1.87818 A5 1.91067 0.00180 0.00000 0.02066 0.02028 1.93094 A6 1.91062 0.00028 0.00000 -0.00694 -0.00678 1.90384 A7 1.90054 0.00096 0.00000 0.00710 0.00709 1.90763 A8 1.90054 -0.00144 0.00000 -0.01008 -0.01008 1.89045 A9 1.90056 0.00001 0.00000 0.00022 0.00020 1.90076 A10 1.92062 0.00020 0.00000 0.00089 0.00091 1.92152 A11 1.92060 -0.00006 0.00000 0.00272 0.00270 1.92330 A12 1.92062 0.00032 0.00000 -0.00090 -0.00093 1.91970 A13 1.90054 -0.00103 0.00000 -0.00422 -0.00434 1.89620 A14 1.90052 -0.00103 0.00000 -0.00421 -0.00433 1.89619 A15 1.90050 0.01181 0.00000 0.05224 0.05206 1.95257 A16 1.92063 -0.00036 0.00000 -0.00837 -0.00842 1.91221 A17 1.92065 -0.00459 0.00000 -0.01724 -0.01742 1.90323 A18 1.92064 -0.00459 0.00000 -0.01726 -0.01744 1.90320 A19 1.90058 -0.00135 0.00000 -0.00969 -0.00969 1.89090 A20 1.90055 0.00053 0.00000 0.00397 0.00396 1.90451 A21 1.90052 0.00054 0.00000 0.00401 0.00400 1.90452 A22 1.92059 0.00018 0.00000 -0.00061 -0.00061 1.91998 A23 1.92061 0.00017 0.00000 -0.00063 -0.00063 1.91998 A24 1.92062 -0.00007 0.00000 0.00291 0.00289 1.92351 A25 1.90055 0.00096 0.00000 0.00709 0.00709 1.90764 A26 1.90056 0.00002 0.00000 0.00023 0.00021 1.90077 A27 1.90052 -0.00144 0.00000 -0.01008 -0.01008 1.89044 A28 1.92062 -0.00006 0.00000 0.00269 0.00267 1.92329 A29 1.92061 0.00020 0.00000 0.00090 0.00092 1.92153 A30 1.92061 0.00032 0.00000 -0.00090 -0.00092 1.91969 A31 3.14159 -0.00114 0.00000 -0.01955 -0.01955 3.12204 A32 3.14159 0.00065 0.00000 0.01110 0.01110 3.15269 D1 1.04662 0.00198 0.00000 0.03243 0.03247 1.07909 D2 3.14101 0.00194 0.00000 0.03173 0.03175 -3.11043 D3 -1.04776 0.00148 0.00000 0.02479 0.02482 -1.02294 D4 3.14101 -0.00057 0.00000 0.00086 0.00083 -3.14134 D5 -1.04779 -0.00062 0.00000 0.00017 0.00012 -1.04767 D6 1.04662 -0.00108 0.00000 -0.00677 -0.00681 1.03981 D7 -1.04781 -0.00069 0.00000 -0.00870 -0.00868 -1.05649 D8 1.04658 -0.00074 0.00000 -0.00940 -0.00940 1.03718 D9 3.14099 -0.00120 0.00000 -0.01634 -0.01632 3.12466 D10 3.14121 -0.00130 0.00000 -0.02327 -0.02351 3.11770 D11 1.04682 0.00036 0.00000 -0.00813 -0.00830 1.03852 D12 -1.04757 -0.00047 0.00000 -0.01569 -0.01589 -1.06346 D13 1.04684 -0.00083 0.00000 -0.00745 -0.00749 1.03935 D14 -1.04755 0.00083 0.00000 0.00769 0.00772 -1.03983 D15 3.14125 0.00000 0.00000 0.00013 0.00013 3.14138 D16 -1.04756 -0.00036 0.00000 0.00839 0.00855 -1.03901 D17 3.14123 0.00130 0.00000 0.02353 0.02376 -3.11819 D18 1.04685 0.00047 0.00000 0.01597 0.01617 1.06301 D19 1.04689 -0.00046 0.00000 -0.00104 -0.00116 1.04573 D20 3.14128 -0.00074 0.00000 -0.00518 -0.00530 3.13598 D21 -1.04751 -0.00019 0.00000 0.00309 0.00298 -1.04453 D22 3.14126 0.00000 0.00000 0.00003 0.00003 3.14129 D23 -1.04753 -0.00027 0.00000 -0.00410 -0.00411 -1.05164 D24 1.04686 0.00027 0.00000 0.00416 0.00417 1.05103 D25 -1.04749 0.00046 0.00000 0.00109 0.00121 -1.04628 D26 1.04690 0.00019 0.00000 -0.00304 -0.00293 1.04397 D27 3.14130 0.00074 0.00000 0.00522 0.00535 -3.13654 D28 1.04690 0.00070 0.00000 0.00886 0.00884 1.05574 D29 3.14132 0.00120 0.00000 0.01647 0.01645 -3.12542 D30 -1.04748 0.00074 0.00000 0.00954 0.00954 -1.03794 D31 -1.04751 -0.00198 0.00000 -0.03227 -0.03231 -1.07981 D32 1.04691 -0.00148 0.00000 -0.02466 -0.02469 1.02222 D33 3.14130 -0.00193 0.00000 -0.03159 -0.03160 3.10969 D34 3.14126 0.00057 0.00000 -0.00069 -0.00066 3.14060 D35 -1.04751 0.00108 0.00000 0.00691 0.00695 -1.04056 D36 1.04688 0.00062 0.00000 -0.00001 0.00004 1.04692 Item Value Threshold Converged? Maximum Force 0.038977 0.000015 NO RMS Force 0.005839 0.000010 NO Maximum Displacement 0.189529 0.000060 NO RMS Displacement 0.047456 0.000040 NO Predicted change in Energy=-4.007048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010076 -0.025889 0.010583 2 6 0 -0.818132 -0.082670 1.291006 3 1 0 -1.499683 -0.931373 1.249261 4 1 0 -0.128104 -0.197355 2.126600 5 1 0 -1.379649 0.846361 1.395981 6 6 0 -0.921690 0.178405 -1.189947 7 1 0 -0.306012 0.238879 -2.089376 8 1 0 -1.468493 1.113933 -1.057729 9 6 0 0.933640 1.152552 0.073832 10 1 0 1.592639 1.018346 0.930791 11 1 0 1.519684 1.190648 -0.845193 12 1 0 0.353614 2.068956 0.189057 13 6 0 0.796924 -1.299090 -0.142288 14 1 0 0.119907 -2.151245 -0.187245 15 1 0 1.385132 -1.236770 -1.058556 16 1 0 1.457907 -1.391069 0.719194 17 6 0 -1.883787 -0.922235 -1.340439 18 7 0 -2.632380 -1.801697 -1.438173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515144 0.000000 3 H 2.138493 1.089289 0.000000 4 H 2.126232 1.089729 1.785983 0.000000 5 H 2.134450 1.090605 1.787812 1.785921 0.000000 6 C 1.521200 2.496800 2.741426 3.430810 2.709781 7 H 2.137173 3.434042 3.733743 4.242217 3.697221 8 H 2.137164 2.715030 3.083254 3.695413 2.469855 9 C 1.511067 2.464953 3.412541 2.676454 2.682002 10 H 2.122712 2.674661 3.669507 2.422570 3.013383 11 H 2.133654 3.413219 4.243381 3.670601 3.680696 12 H 2.133659 2.686406 3.682488 3.020314 2.440410 13 C 1.515143 2.478390 2.710356 2.686513 3.421505 14 H 2.138496 2.710008 2.484896 3.038597 3.706874 15 H 2.134454 3.421515 3.706946 3.676342 4.243607 16 H 2.126222 2.686863 3.039676 2.433347 3.676392 17 C 2.477800 2.960573 2.618046 3.953256 3.296981 18 N 3.482653 3.700672 3.043480 4.642513 4.076025 6 7 8 9 10 6 C 0.000000 7 H 1.091645 0.000000 8 H 1.091645 1.783642 0.000000 9 C 2.447110 2.655372 2.655592 0.000000 10 H 3.394831 3.651554 3.651559 1.089344 0.000000 11 H 2.665294 2.405622 2.996708 1.090644 1.785813 12 H 2.665002 2.995921 2.405539 1.090644 1.785815 13 C 2.496841 2.715320 3.434069 2.464943 2.674915 14 H 2.741825 3.084186 3.733919 3.412535 3.669503 15 H 2.709504 2.469837 3.697159 2.682350 3.014317 16 H 3.430824 3.695430 4.242206 2.676071 2.422438 17 C 1.469588 2.097252 2.097230 3.773963 4.583654 18 N 2.628476 3.162279 3.162321 4.871370 5.604946 11 12 13 14 15 11 H 0.000000 12 H 1.789083 0.000000 13 C 2.686121 3.413216 0.000000 14 H 3.682461 4.243385 1.089285 0.000000 15 H 2.440488 3.680814 1.090605 1.787804 0.000000 16 H 3.019336 3.670461 1.089730 1.785985 1.785917 17 C 4.036478 4.036403 2.960371 2.618227 3.296093 18 N 5.152222 5.152281 3.700279 3.043368 4.074759 16 17 18 16 H 0.000000 17 C 3.953330 0.000000 18 N 4.642553 1.159050 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.663425 -0.016952 0.000002 2 6 0 0.601193 -0.885889 1.239654 3 1 0 -0.336034 -1.440994 1.243519 4 1 0 1.444683 -1.575474 1.217172 5 1 0 0.664593 -0.247918 2.121919 6 6 0 -0.469338 0.998378 -0.000311 7 1 0 -0.379491 1.621212 -0.892328 8 1 0 -0.379467 1.621770 0.891314 9 6 0 1.965172 0.750369 -0.000593 10 1 0 2.785534 0.033658 -0.000062 11 1 0 2.013162 1.371779 -0.895607 12 1 0 2.013188 1.373138 0.893475 13 6 0 0.600826 -0.887163 -1.238736 14 1 0 -0.336055 -1.442851 -1.241376 15 1 0 0.663193 -0.250039 -2.121687 16 1 0 1.444767 -1.576195 -1.216174 17 6 0 -1.787310 0.348271 -0.000064 18 7 0 -2.815044 -0.187603 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649576 1.7484345 1.7322114 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5672647761 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.000133 0.000007 -0.015606 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393529220 A.U. after 14 cycles NFock= 14 Conv=0.25D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002001490 0.001230270 0.001217015 2 6 -0.000799125 -0.000215453 -0.000378667 3 1 -0.000117711 -0.000346464 -0.000666303 4 1 0.000252353 -0.000002662 -0.000252579 5 1 0.000113092 -0.000013231 -0.000264354 6 6 -0.008044760 -0.008297420 -0.002018765 7 1 0.002069419 0.001816097 0.000230348 8 1 0.001649632 0.002137146 0.000604993 9 6 0.000594808 0.001017360 -0.000194868 10 1 0.000276408 0.000303351 0.000053791 11 1 -0.000035596 -0.000114042 0.000196761 12 1 0.000070046 -0.000193730 0.000104463 13 6 -0.000542961 -0.000408174 -0.000606773 14 1 -0.000742920 0.000122848 -0.000115330 15 1 -0.000189693 0.000216433 0.000005779 16 1 -0.000155895 0.000302543 0.000108687 17 6 0.004500175 0.003344751 0.002218509 18 7 -0.000898763 -0.000899624 -0.000242707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297420 RMS 0.001938442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004389985 RMS 0.000881768 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.07D-03 DEPred=-4.01D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5084D-01 Trust test= 1.01D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00246 0.00246 0.04744 Eigenvalues --- 0.04844 0.04962 0.05044 0.05074 0.05505 Eigenvalues --- 0.05789 0.05790 0.05798 0.05885 0.05893 Eigenvalues --- 0.05896 0.06017 0.14237 0.14616 0.15828 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.23258 0.25916 0.31377 0.31416 0.31417 Eigenvalues --- 0.32003 0.34772 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34905 1.35967 RFO step: Lambda=-5.01566767D-04 EMin= 2.45088750D-03 Quartic linear search produced a step of 0.02026. Iteration 1 RMS(Cart)= 0.01347476 RMS(Int)= 0.00009727 Iteration 2 RMS(Cart)= 0.00009966 RMS(Int)= 0.00005737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00100 0.00022 -0.00271 -0.00249 2.86072 R2 2.87465 -0.00045 0.00045 -0.00034 0.00011 2.87476 R3 2.85550 0.00136 0.00007 0.00458 0.00464 2.86014 R4 2.86320 -0.00100 0.00022 -0.00271 -0.00249 2.86071 R5 2.05846 0.00037 -0.00004 0.00099 0.00095 2.05941 R6 2.05929 -0.00003 -0.00002 -0.00015 -0.00017 2.05912 R7 2.06094 -0.00009 0.00001 -0.00025 -0.00023 2.06071 R8 2.06291 0.00108 0.00005 0.00329 0.00334 2.06625 R9 2.06291 0.00108 0.00005 0.00329 0.00334 2.06625 R10 2.77712 -0.00439 -0.00270 -0.02223 -0.02492 2.75220 R11 2.05856 0.00017 -0.00004 0.00042 0.00038 2.05894 R12 2.06102 -0.00019 0.00001 -0.00052 -0.00050 2.06052 R13 2.06102 -0.00019 0.00001 -0.00052 -0.00050 2.06052 R14 2.05845 0.00037 -0.00004 0.00099 0.00095 2.05940 R15 2.06095 -0.00009 0.00001 -0.00025 -0.00023 2.06071 R16 2.05929 -0.00003 -0.00002 -0.00015 -0.00017 2.05912 R17 2.19029 0.00128 0.00048 0.00215 0.00263 2.19292 A1 1.93090 -0.00067 0.00041 -0.01120 -0.01089 1.92001 A2 1.90385 0.00029 -0.00014 0.00939 0.00928 1.91313 A3 1.91541 0.00015 0.00010 -0.00306 -0.00315 1.91226 A4 1.87818 0.00064 -0.00066 0.00751 0.00693 1.88511 A5 1.93094 -0.00067 0.00041 -0.01123 -0.01092 1.92003 A6 1.90384 0.00029 -0.00014 0.00939 0.00928 1.91312 A7 1.90763 -0.00085 0.00014 -0.00553 -0.00539 1.90224 A8 1.89045 -0.00030 -0.00020 -0.00194 -0.00214 1.88831 A9 1.90076 -0.00018 0.00000 -0.00116 -0.00116 1.89960 A10 1.92152 0.00056 0.00002 0.00357 0.00358 1.92510 A11 1.92330 0.00042 0.00005 0.00189 0.00194 1.92524 A12 1.91970 0.00033 -0.00002 0.00299 0.00297 1.92266 A13 1.89620 -0.00171 -0.00009 -0.01410 -0.01433 1.88187 A14 1.89619 -0.00171 -0.00009 -0.01409 -0.01432 1.88187 A15 1.95257 -0.00226 0.00105 -0.00385 -0.00279 1.94978 A16 1.91221 0.00045 -0.00017 -0.00870 -0.00919 1.90302 A17 1.90323 0.00261 -0.00035 0.02010 0.01976 1.92299 A18 1.90320 0.00262 -0.00035 0.02014 0.01980 1.92300 A19 1.89090 0.00057 -0.00020 0.00326 0.00307 1.89397 A20 1.90451 -0.00013 0.00008 -0.00070 -0.00062 1.90390 A21 1.90452 -0.00013 0.00008 -0.00070 -0.00062 1.90390 A22 1.91998 -0.00021 -0.00001 -0.00127 -0.00128 1.91870 A23 1.91998 -0.00021 -0.00001 -0.00127 -0.00128 1.91870 A24 1.92351 0.00012 0.00006 0.00071 0.00077 1.92427 A25 1.90764 -0.00085 0.00014 -0.00554 -0.00540 1.90224 A26 1.90077 -0.00018 0.00000 -0.00116 -0.00116 1.89960 A27 1.89044 -0.00030 -0.00020 -0.00193 -0.00214 1.88830 A28 1.92329 0.00042 0.00005 0.00188 0.00193 1.92522 A29 1.92153 0.00056 0.00002 0.00357 0.00359 1.92511 A30 1.91969 0.00033 -0.00002 0.00299 0.00297 1.92266 A31 3.12204 0.00032 -0.00040 0.00556 0.00517 3.12721 A32 3.15269 -0.00018 0.00022 -0.00320 -0.00297 3.14972 D1 1.07909 -0.00065 0.00066 -0.02042 -0.01975 1.05934 D2 -3.11043 -0.00065 0.00064 -0.02049 -0.01983 -3.13026 D3 -1.02294 -0.00053 0.00050 -0.01869 -0.01817 -1.04111 D4 -3.14134 -0.00008 0.00002 -0.01214 -0.01213 3.12971 D5 -1.04767 -0.00008 0.00000 -0.01220 -0.01221 -1.05988 D6 1.03981 0.00004 -0.00014 -0.01040 -0.01055 1.02926 D7 -1.05649 0.00054 -0.00018 0.00319 0.00301 -1.05349 D8 1.03718 0.00054 -0.00019 0.00312 0.00293 1.04011 D9 3.12466 0.00066 -0.00033 0.00492 0.00459 3.12925 D10 3.11770 -0.00035 -0.00048 -0.00365 -0.00408 3.11362 D11 1.03852 0.00107 -0.00017 0.02298 0.02267 1.06119 D12 -1.06346 0.00036 -0.00032 0.00964 0.00927 -1.05419 D13 1.03935 -0.00071 -0.00015 -0.01319 -0.01325 1.02610 D14 -1.03983 0.00071 0.00016 0.01344 0.01350 -1.02632 D15 3.14138 0.00000 0.00000 0.00010 0.00010 3.14148 D16 -1.03901 -0.00107 0.00017 -0.02271 -0.02240 -1.06141 D17 -3.11819 0.00035 0.00048 0.00392 0.00435 -3.11384 D18 1.06301 -0.00036 0.00033 -0.00942 -0.00905 1.05396 D19 1.04573 0.00027 -0.00002 0.00385 0.00382 1.04955 D20 3.13598 0.00028 -0.00011 0.00384 0.00373 3.13971 D21 -1.04453 0.00026 0.00006 0.00386 0.00392 -1.04061 D22 3.14129 0.00000 0.00000 0.00011 0.00012 3.14140 D23 -1.05164 0.00001 -0.00008 0.00011 0.00002 -1.05162 D24 1.05103 -0.00001 0.00008 0.00013 0.00022 1.05124 D25 -1.04628 -0.00027 0.00002 -0.00365 -0.00363 -1.04991 D26 1.04397 -0.00026 -0.00006 -0.00366 -0.00372 1.04025 D27 -3.13654 -0.00028 0.00011 -0.00364 -0.00353 -3.14007 D28 1.05574 -0.00054 0.00018 -0.00271 -0.00253 1.05321 D29 -3.12542 -0.00066 0.00033 -0.00446 -0.00412 -3.12953 D30 -1.03794 -0.00054 0.00019 -0.00265 -0.00245 -1.04039 D31 -1.07981 0.00065 -0.00065 0.02088 0.02021 -1.05960 D32 1.02222 0.00053 -0.00050 0.01913 0.01862 1.04084 D33 3.10969 0.00065 -0.00064 0.02094 0.02028 3.12998 D34 3.14060 0.00008 -0.00001 0.01262 0.01261 -3.12998 D35 -1.04056 -0.00003 0.00014 0.01087 0.01102 -1.02954 D36 1.04692 0.00009 0.00000 0.01267 0.01268 1.05960 Item Value Threshold Converged? Maximum Force 0.004390 0.000015 NO RMS Force 0.000882 0.000010 NO Maximum Displacement 0.047572 0.000060 NO RMS Displacement 0.013510 0.000040 NO Predicted change in Energy=-2.510839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005975 -0.021319 0.011307 2 6 0 -0.822114 -0.085532 1.284673 3 1 0 -1.505920 -0.932013 1.225306 4 1 0 -0.136512 -0.211416 2.122180 5 1 0 -1.380269 0.845054 1.392483 6 6 0 -0.924160 0.170749 -1.186307 7 1 0 -0.298207 0.241021 -2.080059 8 1 0 -1.458707 1.114826 -1.050184 9 6 0 0.937698 1.160452 0.071717 10 1 0 1.599594 1.031310 0.927477 11 1 0 1.522149 1.197384 -0.848053 12 1 0 0.356113 2.075624 0.186368 13 6 0 0.789763 -1.299515 -0.145785 14 1 0 0.100533 -2.141928 -0.200046 15 1 0 1.381977 -1.235616 -1.059214 16 1 0 1.444008 -1.401467 0.719595 17 6 0 -1.870876 -0.927732 -1.321099 18 7 0 -2.617653 -1.811194 -1.412999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513825 0.000000 3 H 2.133774 1.089792 0.000000 4 H 2.123432 1.089640 1.788552 0.000000 5 H 2.132354 1.090481 1.789331 1.787600 0.000000 6 C 1.521260 2.486329 2.714849 3.422356 2.704234 7 H 2.127917 3.420897 3.709449 4.229616 3.687040 8 H 2.127914 2.701419 3.060986 3.683885 2.458771 9 C 1.513523 2.474000 3.417667 2.690789 2.686423 10 H 2.127263 2.690649 3.686130 2.446579 3.021672 11 H 2.135158 3.419058 4.242918 3.682140 3.683499 12 H 2.135163 2.695382 3.686792 3.036543 2.446229 13 C 1.513824 2.473483 2.699094 2.680599 3.416795 14 H 2.133776 2.698970 2.464998 3.029159 3.694725 15 H 2.132356 3.416799 3.694746 3.670975 4.239105 16 H 2.123425 2.680729 3.029556 2.425183 3.670991 17 C 2.464699 2.932448 2.572429 3.921389 3.278261 18 N 3.471766 3.671417 2.994923 4.605740 4.056785 6 7 8 9 10 6 C 0.000000 7 H 1.093411 0.000000 8 H 1.093412 1.780713 0.000000 9 C 2.455331 2.646310 2.646413 0.000000 10 H 3.402643 3.643004 3.642983 1.089545 0.000000 11 H 2.674476 2.397116 2.988842 1.090378 1.784961 12 H 2.674300 2.988410 2.397033 1.090378 1.784959 13 C 2.486342 2.701545 3.420907 2.473991 2.690811 14 H 2.714993 3.061354 3.709503 3.417663 3.686181 15 H 2.704124 2.458780 3.687024 2.686547 3.022127 16 H 3.422360 3.683903 4.229611 2.690637 2.446595 17 C 1.456400 2.101259 2.101267 3.766768 4.575817 18 N 2.616755 3.168025 3.168025 4.865756 5.598466 11 12 13 14 15 11 H 0.000000 12 H 1.789126 0.000000 13 C 2.695195 3.419056 0.000000 14 H 3.686721 4.242922 1.089790 0.000000 15 H 2.446166 3.683501 1.090482 1.789320 0.000000 16 H 3.036059 3.682120 1.089640 1.788561 1.787600 17 C 4.031440 4.031387 2.932334 2.572447 3.277869 18 N 5.148656 5.148651 3.671257 2.994858 4.056290 16 17 18 16 H 0.000000 17 C 3.921392 0.000000 18 N 4.605749 1.160442 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.665962 -0.018669 0.000001 2 6 0 0.580332 -0.887345 1.236827 3 1 0 -0.371937 -1.417263 1.232760 4 1 0 1.407528 -1.596200 1.212618 5 1 0 0.655901 -0.251580 2.119573 6 6 0 -0.464057 0.999804 -0.000005 7 1 0 -0.351621 1.624440 -0.890362 8 1 0 -0.351621 1.624444 0.890351 9 6 0 1.977197 0.737252 -0.000157 10 1 0 2.792959 0.015006 0.000040 11 1 0 2.030657 1.358176 -0.894875 12 1 0 2.030624 1.358624 0.894251 13 6 0 0.580176 -0.887567 -1.236656 14 1 0 -0.371972 -1.417696 -1.232238 15 1 0 0.655341 -0.251932 -2.119531 16 1 0 1.407548 -1.596221 -1.212565 17 6 0 -1.770174 0.355475 -0.000012 18 7 0 -2.802283 -0.174974 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836080 1.7608302 1.7443239 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1660892472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000207 0.000021 0.004164 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393727521 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001158260 0.000200754 0.001135724 2 6 0.000383896 0.000218156 0.000209476 3 1 0.000089695 0.000078054 0.000117151 4 1 -0.000165980 0.000040479 0.000198467 5 1 -0.000000435 -0.000029930 0.000077437 6 6 0.000071104 0.001414569 -0.001122299 7 1 -0.000012050 0.000626764 -0.000139539 8 1 0.000293594 0.000395346 -0.000411655 9 6 -0.000342727 -0.000519267 0.000054446 10 1 -0.000019929 -0.000168458 0.000119621 11 1 -0.000056651 -0.000189061 -0.000043639 12 1 -0.000162733 -0.000109711 0.000051163 13 6 0.000356060 0.000239846 0.000233604 14 1 0.000151225 0.000030853 0.000062510 15 1 0.000039704 -0.000058890 0.000043043 16 1 0.000149775 -0.000198999 -0.000082099 17 6 -0.003266311 -0.003480229 -0.000724422 18 7 0.001333502 0.001509724 0.000221012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480229 RMS 0.000809358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002789966 RMS 0.000524352 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-04 DEPred=-2.51D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 8.4853D-01 2.5925D-01 Trust test= 7.90D-01 RLast= 8.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00248 0.04756 Eigenvalues --- 0.04904 0.04984 0.05044 0.05258 0.05398 Eigenvalues --- 0.05540 0.05801 0.05830 0.05842 0.05870 Eigenvalues --- 0.05915 0.05925 0.14259 0.14596 0.15720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16425 Eigenvalues --- 0.23826 0.27493 0.31368 0.31416 0.31596 Eigenvalues --- 0.34720 0.34743 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34797 0.37635 1.38158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.72131310D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81457 0.18543 Iteration 1 RMS(Cart)= 0.00530181 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86072 0.00033 0.00046 0.00014 0.00060 2.86132 R2 2.87476 0.00273 -0.00002 0.00681 0.00679 2.88156 R3 2.86014 -0.00113 -0.00086 -0.00170 -0.00256 2.85759 R4 2.86071 0.00033 0.00046 0.00014 0.00061 2.86132 R5 2.05941 -0.00012 -0.00018 -0.00003 -0.00021 2.05920 R6 2.05912 0.00004 0.00003 0.00006 0.00009 2.05921 R7 2.06071 -0.00002 0.00004 -0.00010 -0.00006 2.06065 R8 2.06625 0.00015 -0.00062 0.00117 0.00055 2.06680 R9 2.06625 0.00015 -0.00062 0.00117 0.00055 2.06680 R10 2.75220 0.00279 0.00462 0.00218 0.00680 2.75900 R11 2.05894 0.00010 -0.00007 0.00034 0.00027 2.05921 R12 2.06052 0.00000 0.00009 -0.00013 -0.00004 2.06048 R13 2.06052 0.00000 0.00009 -0.00013 -0.00004 2.06048 R14 2.05940 -0.00012 -0.00018 -0.00003 -0.00021 2.05920 R15 2.06071 -0.00002 0.00004 -0.00010 -0.00006 2.06065 R16 2.05912 0.00004 0.00003 0.00006 0.00009 2.05921 R17 2.19292 -0.00202 -0.00049 -0.00065 -0.00114 2.19178 A1 1.92001 0.00017 0.00202 0.00024 0.00227 1.92228 A2 1.91313 -0.00018 -0.00172 -0.00083 -0.00255 1.91058 A3 1.91226 0.00007 0.00058 0.00034 0.00095 1.91321 A4 1.88511 -0.00004 -0.00128 0.00084 -0.00045 1.88465 A5 1.92003 0.00017 0.00202 0.00023 0.00226 1.92229 A6 1.91312 -0.00018 -0.00172 -0.00083 -0.00255 1.91057 A7 1.90224 0.00007 0.00100 -0.00101 0.00000 1.90223 A8 1.88831 0.00034 0.00040 0.00122 0.00162 1.88993 A9 1.89960 0.00004 0.00022 -0.00017 0.00005 1.89964 A10 1.92510 -0.00018 -0.00066 0.00010 -0.00056 1.92454 A11 1.92524 -0.00006 -0.00036 0.00013 -0.00023 1.92501 A12 1.92266 -0.00019 -0.00055 -0.00027 -0.00082 1.92184 A13 1.88187 0.00005 0.00266 -0.00374 -0.00106 1.88081 A14 1.88187 0.00005 0.00266 -0.00374 -0.00106 1.88081 A15 1.94978 0.00058 0.00052 0.00195 0.00246 1.95224 A16 1.90302 -0.00051 0.00170 -0.00785 -0.00609 1.89693 A17 1.92299 -0.00009 -0.00366 0.00634 0.00268 1.92566 A18 1.92300 -0.00009 -0.00367 0.00634 0.00266 1.92566 A19 1.89397 -0.00020 -0.00057 -0.00028 -0.00085 1.89312 A20 1.90390 -0.00020 0.00011 -0.00112 -0.00100 1.90289 A21 1.90390 -0.00020 0.00011 -0.00112 -0.00101 1.90290 A22 1.91870 0.00018 0.00024 0.00044 0.00068 1.91938 A23 1.91870 0.00018 0.00024 0.00044 0.00068 1.91938 A24 1.92427 0.00023 -0.00014 0.00157 0.00143 1.92570 A25 1.90224 0.00007 0.00100 -0.00101 -0.00001 1.90224 A26 1.89960 0.00004 0.00022 -0.00017 0.00004 1.89965 A27 1.88830 0.00034 0.00040 0.00122 0.00162 1.88992 A28 1.92522 -0.00006 -0.00036 0.00013 -0.00022 1.92500 A29 1.92511 -0.00018 -0.00066 0.00010 -0.00056 1.92455 A30 1.92266 -0.00019 -0.00055 -0.00027 -0.00082 1.92184 A31 3.12721 -0.00014 -0.00096 -0.00095 -0.00191 3.12530 A32 3.14972 0.00008 0.00055 0.00050 0.00105 3.15077 D1 1.05934 0.00015 0.00366 0.00367 0.00733 1.06666 D2 -3.13026 0.00017 0.00368 0.00393 0.00760 -3.12266 D3 -1.04111 0.00016 0.00337 0.00421 0.00758 -1.03353 D4 3.12971 0.00009 0.00225 0.00433 0.00658 3.13630 D5 -1.05988 0.00011 0.00226 0.00459 0.00686 -1.05302 D6 1.02926 0.00010 0.00196 0.00488 0.00684 1.03610 D7 -1.05349 -0.00021 -0.00056 0.00302 0.00246 -1.05103 D8 1.04011 -0.00019 -0.00054 0.00328 0.00273 1.04284 D9 3.12925 -0.00020 -0.00085 0.00356 0.00271 3.13196 D10 3.11362 -0.00043 0.00076 -0.00683 -0.00608 3.10754 D11 1.06119 0.00012 -0.00420 0.00637 0.00219 1.06338 D12 -1.05419 -0.00015 -0.00172 -0.00022 -0.00194 -1.05613 D13 1.02610 -0.00028 0.00246 -0.00647 -0.00403 1.02208 D14 -1.02632 0.00028 -0.00250 0.00673 0.00425 -1.02208 D15 3.14148 0.00000 -0.00002 0.00014 0.00012 -3.14159 D16 -1.06141 -0.00012 0.00415 -0.00610 -0.00197 -1.06338 D17 -3.11384 0.00043 -0.00081 0.00710 0.00630 -3.10754 D18 1.05396 0.00015 0.00168 0.00050 0.00217 1.05613 D19 1.04955 -0.00007 -0.00071 -0.00016 -0.00087 1.04868 D20 3.13971 -0.00009 -0.00069 -0.00044 -0.00113 3.13857 D21 -1.04061 -0.00005 -0.00073 0.00012 -0.00061 -1.04122 D22 3.14140 0.00000 -0.00002 0.00014 0.00012 3.14153 D23 -1.05162 -0.00002 0.00000 -0.00014 -0.00014 -1.05176 D24 1.05124 0.00002 -0.00004 0.00043 0.00039 1.05163 D25 -1.04991 0.00007 0.00067 0.00044 0.00111 -1.04880 D26 1.04025 0.00005 0.00069 0.00016 0.00085 1.04110 D27 -3.14007 0.00009 0.00065 0.00072 0.00138 -3.13869 D28 1.05321 0.00021 0.00047 -0.00273 -0.00227 1.05095 D29 -3.12953 0.00020 0.00076 -0.00328 -0.00251 -3.13205 D30 -1.04039 0.00019 0.00046 -0.00299 -0.00253 -1.04293 D31 -1.05960 -0.00015 -0.00375 -0.00339 -0.00713 -1.06673 D32 1.04084 -0.00016 -0.00345 -0.00393 -0.00738 1.03345 D33 3.12998 -0.00017 -0.00376 -0.00364 -0.00740 3.12258 D34 -3.12998 -0.00009 -0.00234 -0.00405 -0.00639 -3.13637 D35 -1.02954 -0.00010 -0.00204 -0.00460 -0.00664 -1.03618 D36 1.05960 -0.00011 -0.00235 -0.00431 -0.00666 1.05294 Item Value Threshold Converged? Maximum Force 0.002790 0.000015 NO RMS Force 0.000524 0.000010 NO Maximum Displacement 0.015439 0.000060 NO RMS Displacement 0.005301 0.000040 NO Predicted change in Energy=-3.468916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006590 -0.022629 0.011705 2 6 0 -0.820449 -0.084728 1.287014 3 1 0 -1.500697 -0.934257 1.232525 4 1 0 -0.134207 -0.203785 2.125059 5 1 0 -1.382555 0.843806 1.391627 6 6 0 -0.926250 0.171157 -1.189067 7 1 0 -0.298480 0.245696 -2.081554 8 1 0 -1.456700 1.117984 -1.053706 9 6 0 0.936561 1.157797 0.072712 10 1 0 1.597938 1.027300 0.928847 11 1 0 1.520839 1.193896 -0.847178 12 1 0 0.354309 2.072453 0.187904 13 6 0 0.792342 -1.299357 -0.144209 14 1 0 0.105386 -2.143837 -0.192661 15 1 0 1.380412 -1.237132 -1.060388 16 1 0 1.451290 -1.397761 0.718071 17 6 0 -1.877342 -0.927783 -1.328173 18 7 0 -2.624363 -1.810131 -1.421169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514145 0.000000 3 H 2.133969 1.089681 0.000000 4 H 2.124940 1.089689 1.788156 0.000000 5 H 2.132644 1.090450 1.789072 1.787104 0.000000 6 C 1.524855 2.491515 2.723241 3.428024 2.705670 7 H 2.130476 3.424745 3.717625 4.233746 3.687266 8 H 2.130473 2.707453 3.072537 3.687900 2.461772 9 C 1.512170 2.470927 3.414979 2.685624 2.686340 10 H 2.125561 2.685794 3.679873 2.438611 3.021783 11 H 2.133225 3.416326 4.240741 3.677891 3.683002 12 H 2.133228 2.691009 3.684099 3.028610 2.444426 13 C 1.514145 2.474837 2.699393 2.684837 3.417910 14 H 2.133971 2.699359 2.464496 3.032002 3.694583 15 H 2.132645 3.417912 3.694587 3.675453 4.239889 16 H 2.124937 2.684874 3.032115 2.432899 3.675456 17 C 2.472710 2.943971 2.588258 3.935417 3.283390 18 N 3.478654 3.683121 3.011956 4.621359 4.061685 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 H 1.093701 1.777310 0.000000 9 C 2.456748 2.645395 2.645392 0.000000 10 H 3.404419 3.642776 3.642740 1.089686 0.000000 11 H 2.674159 2.394303 2.985658 1.090359 1.785486 12 H 2.674099 2.985567 2.394234 1.090359 1.785484 13 C 2.491525 2.707468 3.424749 2.470922 2.685846 14 H 2.723288 3.072603 3.717659 3.414976 3.679892 15 H 2.705646 2.461754 3.687251 2.686374 3.021924 16 H 3.428027 3.687891 4.233742 2.685575 2.438618 17 C 1.459999 2.106524 2.106522 3.772290 4.581928 18 N 2.619726 3.173683 3.173693 4.870365 5.603697 11 12 13 14 15 11 H 0.000000 12 H 1.789985 0.000000 13 C 2.690945 3.416324 0.000000 14 H 3.684069 4.240742 1.089680 0.000000 15 H 2.444397 3.682998 1.090450 1.789065 0.000000 16 H 3.028453 3.677884 1.089689 1.788160 1.787104 17 C 4.034912 4.034869 2.943986 2.588317 3.283347 18 N 5.151344 5.151317 3.683123 3.011997 4.061615 16 17 18 16 H 0.000000 17 C 3.935452 0.000000 18 N 4.621401 1.159839 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666739 -0.018119 0.000001 2 6 0 0.588033 -0.887093 1.237468 3 1 0 -0.358772 -1.426482 1.232343 4 1 0 1.421988 -1.588165 1.216521 5 1 0 0.655686 -0.250135 2.119958 6 6 0 -0.468933 0.999443 -0.000052 7 1 0 -0.354898 1.626669 -0.888739 8 1 0 -0.354893 1.626761 0.888571 9 6 0 1.974241 0.741549 -0.000042 10 1 0 2.791934 0.021275 0.000063 11 1 0 2.024744 1.362194 -0.895101 12 1 0 2.024692 1.362390 0.894885 13 6 0 0.588042 -0.887233 -1.237369 14 1 0 -0.358728 -1.426680 -1.232154 15 1 0 0.655615 -0.250366 -2.119932 16 1 0 1.422049 -1.588241 -1.216378 17 6 0 -1.777976 0.352912 -0.000012 18 7 0 -2.808148 -0.179979 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776173 1.7546962 1.7380801 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8681143965 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.000015 -0.001483 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761525 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000533191 -0.000091707 0.000679347 2 6 -0.000029067 -0.000031310 -0.000198728 3 1 -0.000029882 0.000021995 0.000055305 4 1 -0.000008384 -0.000020199 0.000018335 5 1 -0.000008404 -0.000005273 0.000026273 6 6 -0.000248016 0.000344777 -0.000571435 7 1 -0.000078141 -0.000019238 0.000045460 8 1 0.000010251 -0.000085631 -0.000033030 9 6 -0.000247478 -0.000160563 -0.000142202 10 1 -0.000015325 -0.000007980 -0.000011127 11 1 0.000047329 0.000045782 0.000019204 12 1 0.000050783 0.000042910 0.000016363 13 6 -0.000174575 0.000078269 -0.000071465 14 1 0.000050647 -0.000039478 -0.000016080 15 1 0.000015431 -0.000022473 0.000005759 16 1 -0.000000670 -0.000027007 0.000011378 17 6 -0.000241601 -0.000436212 0.000094976 18 7 0.000373912 0.000413340 0.000071666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679347 RMS 0.000195497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560523 RMS 0.000107212 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-05 DEPred=-3.47D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 8.4853D-01 9.3549D-02 Trust test= 9.80D-01 RLast= 3.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00253 0.04772 Eigenvalues --- 0.04897 0.04912 0.05044 0.05241 0.05515 Eigenvalues --- 0.05750 0.05828 0.05839 0.05881 0.05905 Eigenvalues --- 0.05913 0.05994 0.14262 0.14585 0.15772 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16184 0.16373 Eigenvalues --- 0.23180 0.28213 0.31400 0.31416 0.31456 Eigenvalues --- 0.34572 0.34780 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34915 0.36561 1.36275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72729831D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98679 0.01236 0.00085 Iteration 1 RMS(Cart)= 0.00201113 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86132 -0.00004 -0.00001 -0.00007 -0.00007 2.86125 R2 2.88156 0.00045 -0.00009 0.00203 0.00195 2.88350 R3 2.85759 -0.00017 0.00003 -0.00073 -0.00070 2.85688 R4 2.86132 -0.00004 -0.00001 -0.00007 -0.00007 2.86125 R5 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R6 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R7 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R8 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06661 R9 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06661 R10 2.75900 -0.00008 -0.00007 -0.00002 -0.00009 2.75891 R11 2.05921 -0.00002 0.00000 -0.00003 -0.00003 2.05918 R12 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R13 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R14 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R15 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R16 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R17 2.19178 -0.00056 0.00001 -0.00045 -0.00044 2.19134 A1 1.92228 -0.00003 -0.00002 -0.00046 -0.00048 1.92180 A2 1.91058 0.00002 0.00003 0.00040 0.00042 1.91100 A3 1.91321 0.00002 -0.00001 0.00031 0.00030 1.91350 A4 1.88465 0.00000 0.00000 -0.00017 -0.00017 1.88449 A5 1.92229 -0.00004 -0.00002 -0.00047 -0.00049 1.92180 A6 1.91057 0.00003 0.00003 0.00040 0.00043 1.91100 A7 1.90223 0.00009 0.00000 0.00057 0.00057 1.90281 A8 1.88993 0.00001 -0.00002 0.00013 0.00011 1.89003 A9 1.89964 0.00002 0.00000 0.00014 0.00014 1.89978 A10 1.92454 -0.00005 0.00000 -0.00031 -0.00031 1.92424 A11 1.92501 -0.00005 0.00000 -0.00027 -0.00027 1.92474 A12 1.92184 -0.00002 0.00001 -0.00023 -0.00022 1.92162 A13 1.88081 0.00013 0.00003 0.00061 0.00064 1.88145 A14 1.88081 0.00013 0.00003 0.00062 0.00064 1.88145 A15 1.95224 -0.00049 -0.00003 -0.00201 -0.00204 1.95019 A16 1.89693 -0.00003 0.00009 -0.00016 -0.00007 1.89686 A17 1.92566 0.00013 -0.00005 0.00049 0.00044 1.92610 A18 1.92566 0.00013 -0.00005 0.00049 0.00044 1.92610 A19 1.89312 -0.00005 0.00001 -0.00053 -0.00052 1.89259 A20 1.90289 0.00009 0.00001 0.00054 0.00055 1.90344 A21 1.90290 0.00009 0.00001 0.00053 0.00055 1.90344 A22 1.91938 -0.00003 -0.00001 -0.00027 -0.00028 1.91910 A23 1.91938 -0.00003 -0.00001 -0.00027 -0.00027 1.91910 A24 1.92570 -0.00006 -0.00002 0.00000 -0.00002 1.92569 A25 1.90224 0.00009 0.00000 0.00057 0.00057 1.90281 A26 1.89965 0.00002 0.00000 0.00014 0.00014 1.89978 A27 1.88992 0.00001 -0.00002 0.00013 0.00011 1.89003 A28 1.92500 -0.00005 0.00000 -0.00027 -0.00026 1.92474 A29 1.92455 -0.00005 0.00000 -0.00032 -0.00031 1.92424 A30 1.92184 -0.00002 0.00001 -0.00023 -0.00022 1.92162 A31 3.12530 -0.00006 0.00002 -0.00146 -0.00144 3.12386 A32 3.15077 0.00003 -0.00001 0.00077 0.00076 3.15153 D1 1.06666 -0.00002 -0.00008 -0.00250 -0.00258 1.06408 D2 -3.12266 -0.00002 -0.00008 -0.00247 -0.00256 -3.12521 D3 -1.03353 -0.00003 -0.00008 -0.00260 -0.00268 -1.03621 D4 3.13630 -0.00003 -0.00008 -0.00274 -0.00282 3.13348 D5 -1.05302 -0.00003 -0.00008 -0.00271 -0.00279 -1.05582 D6 1.03610 -0.00003 -0.00008 -0.00284 -0.00292 1.03318 D7 -1.05103 0.00003 -0.00004 -0.00182 -0.00185 -1.05288 D8 1.04284 0.00003 -0.00004 -0.00179 -0.00183 1.04101 D9 3.13196 0.00003 -0.00004 -0.00191 -0.00195 3.13001 D10 3.10754 0.00007 0.00008 0.00030 0.00039 3.10792 D11 1.06338 -0.00004 -0.00005 -0.00016 -0.00020 1.06318 D12 -1.05613 0.00001 0.00002 0.00007 0.00008 -1.05604 D13 1.02208 0.00005 0.00006 0.00019 0.00025 1.02233 D14 -1.02208 -0.00005 -0.00007 -0.00027 -0.00034 -1.02241 D15 -3.14159 0.00000 0.00000 -0.00004 -0.00005 3.14155 D16 -1.06338 0.00004 0.00004 0.00008 0.00013 -1.06326 D17 -3.10754 -0.00007 -0.00009 -0.00038 -0.00046 -3.10800 D18 1.05613 -0.00001 -0.00002 -0.00015 -0.00018 1.05596 D19 1.04868 0.00003 0.00001 0.00050 0.00051 1.04919 D20 3.13857 0.00001 0.00001 0.00018 0.00019 3.13877 D21 -1.04122 0.00004 0.00000 0.00083 0.00083 -1.04039 D22 3.14153 0.00000 0.00000 0.00008 0.00007 -3.14158 D23 -1.05176 -0.00002 0.00000 -0.00025 -0.00025 -1.05201 D24 1.05163 0.00002 -0.00001 0.00040 0.00039 1.05203 D25 -1.04880 -0.00003 -0.00001 -0.00036 -0.00038 -1.04917 D26 1.04110 -0.00004 -0.00001 -0.00069 -0.00070 1.04040 D27 -3.13869 -0.00001 -0.00002 -0.00004 -0.00006 -3.13875 D28 1.05095 -0.00003 0.00003 0.00190 0.00193 1.05288 D29 -3.13205 -0.00002 0.00004 0.00200 0.00203 -3.13002 D30 -1.04293 -0.00003 0.00004 0.00187 0.00191 -1.04102 D31 -1.06673 0.00002 0.00008 0.00257 0.00265 -1.06408 D32 1.03345 0.00003 0.00008 0.00267 0.00275 1.03621 D33 3.12258 0.00002 0.00008 0.00255 0.00263 3.12521 D34 -3.13637 0.00003 0.00007 0.00282 0.00289 -3.13348 D35 -1.03618 0.00003 0.00008 0.00292 0.00300 -1.03319 D36 1.05294 0.00003 0.00008 0.00280 0.00287 1.05581 Item Value Threshold Converged? Maximum Force 0.000561 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.009155 0.000060 NO RMS Displacement 0.002011 0.000040 NO Predicted change in Energy=-1.900271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006289 -0.022285 0.011759 2 6 0 -0.820834 -0.084507 1.286578 3 1 0 -1.503131 -0.932311 1.231083 4 1 0 -0.135306 -0.206298 2.124841 5 1 0 -1.380933 0.845090 1.392514 6 6 0 -0.926485 0.171780 -1.189866 7 1 0 -0.299298 0.246142 -2.082658 8 1 0 -1.457420 1.118284 -1.054925 9 6 0 0.936602 1.157876 0.072680 10 1 0 1.597783 1.026905 0.928872 11 1 0 1.521328 1.194293 -0.846931 12 1 0 0.354847 2.072818 0.188256 13 6 0 0.792071 -1.299250 -0.144759 14 1 0 0.105130 -2.143558 -0.196133 15 1 0 1.382176 -1.235925 -1.059555 16 1 0 1.449271 -1.399702 0.718642 17 6 0 -1.876415 -0.928383 -1.326715 18 7 0 -2.621655 -1.812279 -1.416325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514107 0.000000 3 H 2.134347 1.089671 0.000000 4 H 2.124999 1.089709 1.787972 0.000000 5 H 2.132714 1.090451 1.788896 1.786982 0.000000 6 C 1.525884 2.491911 2.722596 3.428729 2.707130 7 H 2.131780 3.425358 3.717371 4.234931 3.688562 8 H 2.131781 2.708244 3.071297 3.689635 2.463826 9 C 1.511798 2.470960 3.415125 2.687251 2.685287 10 H 2.124839 2.685684 3.680425 2.440231 3.020061 11 H 2.133312 3.416564 4.241219 3.679336 3.682414 12 H 2.133313 2.691205 3.683799 3.030673 2.443458 13 C 1.514106 2.475033 2.701026 2.684336 3.418092 14 H 2.134346 2.701024 2.467908 3.032772 3.696512 15 H 2.132714 3.418092 3.696512 3.674678 4.240051 16 H 2.124998 2.684337 3.032776 2.431562 3.674677 17 C 2.471820 2.942054 2.584896 3.932697 3.284039 18 N 3.476153 3.678837 3.005696 4.615296 4.060859 6 7 8 9 10 6 C 0.000000 7 H 1.093605 0.000000 8 H 1.093604 1.777108 0.000000 9 C 2.457132 2.646542 2.646583 0.000000 10 H 3.404734 3.643874 3.643908 1.089669 0.000000 11 H 2.674869 2.395973 2.986968 1.090374 1.785312 12 H 2.674879 2.986921 2.396027 1.090374 1.785311 13 C 2.491909 2.708279 3.425358 2.470959 2.685676 14 H 2.722595 3.071352 3.717351 3.415124 3.680419 15 H 2.707125 2.463862 3.688580 2.685288 3.020053 16 H 3.428727 3.689658 4.234931 2.687248 2.440220 17 C 1.459950 2.106717 2.106721 3.771451 4.580488 18 N 2.619423 3.174026 3.173996 4.868279 5.600408 11 12 13 14 15 11 H 0.000000 12 H 1.789998 0.000000 13 C 2.691211 3.416563 0.000000 14 H 3.683802 4.241219 1.089671 0.000000 15 H 2.443466 3.682419 1.090451 1.788894 0.000000 16 H 3.030679 3.679329 1.089708 1.787974 1.786983 17 C 4.034922 4.034956 2.942002 2.584837 3.283956 18 N 5.150533 5.150555 3.678804 3.005656 4.060804 16 17 18 16 H 0.000000 17 C 3.932659 0.000000 18 N 4.615272 1.159606 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666730 -0.018339 0.000000 2 6 0 0.586082 -0.887059 1.237473 3 1 0 -0.362611 -1.423112 1.233899 4 1 0 1.417337 -1.591336 1.215686 5 1 0 0.657215 -0.250548 2.120014 6 6 0 -0.468225 1.001562 0.000071 7 1 0 -0.354023 1.628853 -0.888431 8 1 0 -0.354043 1.628709 0.888676 9 6 0 1.974888 0.739459 0.000017 10 1 0 2.791264 0.017719 -0.000042 11 1 0 2.026827 1.360149 -0.894947 12 1 0 2.026866 1.360044 0.895051 13 6 0 0.586040 -0.886931 -1.237560 14 1 0 -0.362652 -1.422984 -1.234009 15 1 0 0.657138 -0.250328 -2.120037 16 1 0 1.417298 -1.591206 -1.215876 17 6 0 -1.776843 0.354282 0.000000 18 7 0 -2.805625 -0.180780 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762438 1.7563524 1.7396340 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9004825478 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000004 0.000370 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763587 A.U. after 10 cycles NFock= 10 Conv=0.31D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000157108 -0.000029521 0.000201763 2 6 -0.000006625 0.000007250 -0.000090558 3 1 0.000009792 -0.000007277 0.000005198 4 1 0.000014645 -0.000001462 -0.000000664 5 1 -0.000001365 0.000005133 -0.000003222 6 6 -0.000135184 0.000088709 -0.000231663 7 1 0.000018686 -0.000046958 0.000051604 8 1 0.000011053 -0.000042077 0.000057625 9 6 -0.000083245 -0.000103102 -0.000005877 10 1 0.000029124 0.000031932 0.000005758 11 1 0.000009381 0.000013084 0.000007364 12 1 0.000015163 0.000008583 0.000001829 13 6 -0.000064214 0.000050758 -0.000039280 14 1 0.000001072 -0.000000452 0.000013629 15 1 0.000000748 0.000003764 -0.000004968 16 1 0.000000823 0.000008838 0.000011684 17 6 0.000028947 0.000016835 0.000026206 18 7 -0.000005910 -0.000004037 -0.000006428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231663 RMS 0.000060236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131471 RMS 0.000026577 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.06D-06 DEPred=-1.90D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4479D-02 Trust test= 1.09D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00272 0.04689 Eigenvalues --- 0.04914 0.04955 0.05046 0.05257 0.05527 Eigenvalues --- 0.05782 0.05823 0.05824 0.05882 0.05903 Eigenvalues --- 0.05914 0.05962 0.14262 0.14440 0.14845 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16119 0.17006 Eigenvalues --- 0.21294 0.27661 0.31384 0.31416 0.31590 Eigenvalues --- 0.34421 0.34777 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34803 Eigenvalues --- 0.34872 0.36575 1.37135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.43813477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06570 -0.05099 -0.00822 -0.00650 Iteration 1 RMS(Cart)= 0.00056133 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 -0.00008 -0.00001 -0.00027 -0.00028 2.86096 R2 2.88350 0.00013 0.00023 0.00055 0.00077 2.88428 R3 2.85688 -0.00006 -0.00005 -0.00025 -0.00030 2.85658 R4 2.86125 -0.00008 -0.00001 -0.00027 -0.00028 2.86096 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R7 2.06065 0.00000 0.00000 0.00002 0.00001 2.06067 R8 2.06661 -0.00003 0.00002 -0.00013 -0.00011 2.06650 R9 2.06661 -0.00003 0.00002 -0.00013 -0.00011 2.06650 R10 2.75891 -0.00003 -0.00007 -0.00002 -0.00009 2.75881 R11 2.05918 0.00002 0.00000 0.00005 0.00006 2.05923 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R13 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R14 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R15 2.06065 0.00000 0.00000 0.00002 0.00001 2.06067 R16 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R17 2.19134 0.00001 -0.00003 -0.00002 -0.00005 2.19129 A1 1.92180 -0.00001 -0.00007 -0.00010 -0.00017 1.92163 A2 1.91100 0.00000 0.00005 0.00007 0.00012 1.91112 A3 1.91350 0.00001 0.00001 0.00013 0.00014 1.91365 A4 1.88449 0.00000 0.00003 -0.00008 -0.00005 1.88444 A5 1.92180 -0.00001 -0.00007 -0.00009 -0.00016 1.92163 A6 1.91100 0.00000 0.00005 0.00007 0.00012 1.91112 A7 1.90281 0.00000 0.00000 0.00009 0.00009 1.90290 A8 1.89003 -0.00002 0.00002 -0.00015 -0.00013 1.88990 A9 1.89978 0.00000 0.00000 0.00003 0.00003 1.89981 A10 1.92424 0.00000 -0.00001 -0.00006 -0.00007 1.92417 A11 1.92474 0.00001 -0.00001 0.00008 0.00007 1.92481 A12 1.92162 0.00001 -0.00001 0.00002 0.00001 1.92163 A13 1.88145 -0.00005 -0.00007 -0.00024 -0.00030 1.88115 A14 1.88145 -0.00005 -0.00007 -0.00024 -0.00031 1.88115 A15 1.95019 -0.00002 -0.00012 -0.00021 -0.00033 1.94987 A16 1.89686 0.00007 -0.00015 0.00071 0.00055 1.89741 A17 1.92610 0.00003 0.00020 0.00001 0.00021 1.92630 A18 1.92610 0.00003 0.00020 -0.00001 0.00019 1.92629 A19 1.89259 0.00005 -0.00003 0.00033 0.00031 1.89290 A20 1.90344 0.00001 0.00002 0.00010 0.00012 1.90356 A21 1.90344 0.00001 0.00002 0.00010 0.00012 1.90356 A22 1.91910 -0.00003 -0.00002 -0.00018 -0.00020 1.91890 A23 1.91910 -0.00003 -0.00002 -0.00018 -0.00020 1.91890 A24 1.92569 -0.00002 0.00002 -0.00016 -0.00013 1.92555 A25 1.90281 0.00000 0.00000 0.00009 0.00009 1.90290 A26 1.89978 0.00000 0.00000 0.00003 0.00003 1.89981 A27 1.89003 -0.00002 0.00002 -0.00015 -0.00013 1.88990 A28 1.92474 0.00001 -0.00001 0.00008 0.00008 1.92481 A29 1.92424 0.00000 -0.00001 -0.00007 -0.00007 1.92417 A30 1.92162 0.00001 -0.00001 0.00001 0.00001 1.92163 A31 3.12386 0.00001 -0.00009 0.00014 0.00005 3.12391 A32 3.15153 0.00000 0.00005 0.00002 0.00006 3.15159 D1 1.06408 0.00001 -0.00019 0.00137 0.00117 1.06526 D2 -3.12521 0.00000 -0.00018 0.00125 0.00107 -3.12414 D3 -1.03621 0.00000 -0.00018 0.00120 0.00102 -1.03520 D4 3.13348 0.00000 -0.00017 0.00125 0.00109 3.13456 D5 -1.05582 0.00000 -0.00016 0.00114 0.00098 -1.05484 D6 1.03318 0.00000 -0.00016 0.00109 0.00093 1.03411 D7 -1.05288 0.00001 -0.00007 0.00146 0.00140 -1.05148 D8 1.04101 0.00001 -0.00006 0.00135 0.00129 1.04230 D9 3.13001 0.00001 -0.00006 0.00129 0.00124 3.13125 D10 3.10792 0.00001 -0.00009 0.00037 0.00028 3.10820 D11 1.06318 -0.00001 0.00017 -0.00021 -0.00005 1.06313 D12 -1.05604 0.00000 0.00004 0.00009 0.00013 -1.05592 D13 1.02233 0.00001 -0.00013 0.00039 0.00026 1.02259 D14 -1.02241 -0.00001 0.00013 -0.00019 -0.00007 -1.02248 D15 3.14155 0.00000 0.00000 0.00011 0.00011 -3.14153 D16 -1.06326 0.00001 -0.00017 0.00040 0.00024 -1.06302 D17 -3.10800 -0.00001 0.00009 -0.00018 -0.00009 -3.10809 D18 1.05596 0.00000 -0.00004 0.00013 0.00009 1.05605 D19 1.04919 0.00001 0.00005 0.00010 0.00015 1.04933 D20 3.13877 0.00001 0.00002 0.00013 0.00015 3.13892 D21 -1.04039 0.00000 0.00007 0.00007 0.00014 -1.04025 D22 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D23 -1.05201 0.00000 -0.00002 0.00001 -0.00001 -1.05202 D24 1.05203 0.00000 0.00003 -0.00006 -0.00003 1.05200 D25 -1.04917 -0.00001 -0.00003 -0.00014 -0.00017 -1.04935 D26 1.04040 0.00000 -0.00006 -0.00011 -0.00017 1.04024 D27 -3.13875 -0.00001 -0.00001 -0.00018 -0.00018 -3.13893 D28 1.05288 -0.00001 0.00008 -0.00148 -0.00140 1.05147 D29 -3.13002 -0.00001 0.00007 -0.00131 -0.00124 -3.13126 D30 -1.04102 -0.00001 0.00007 -0.00136 -0.00129 -1.04231 D31 -1.06408 -0.00001 0.00020 -0.00138 -0.00118 -1.06526 D32 1.03621 0.00000 0.00019 -0.00121 -0.00102 1.03519 D33 3.12521 0.00000 0.00020 -0.00126 -0.00107 3.12414 D34 -3.13348 0.00000 0.00018 -0.00127 -0.00110 -3.13457 D35 -1.03319 0.00000 0.00017 -0.00110 -0.00093 -1.03412 D36 1.05581 0.00000 0.00017 -0.00116 -0.00098 1.05483 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001790 0.000060 NO RMS Displacement 0.000561 0.000040 NO Predicted change in Energy=-2.061843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006176 -0.022304 0.011885 2 6 0 -0.820955 -0.084585 1.286374 3 1 0 -1.502486 -0.933022 1.231224 4 1 0 -0.135446 -0.205406 2.124814 5 1 0 -1.381832 0.844614 1.391756 6 6 0 -0.926518 0.171989 -1.190110 7 1 0 -0.299036 0.246089 -2.082645 8 1 0 -1.457262 1.118479 -1.054799 9 6 0 0.936657 1.157694 0.072924 10 1 0 1.597947 1.026937 0.929101 11 1 0 1.521499 1.194250 -0.846607 12 1 0 0.355037 2.072722 0.188504 13 6 0 0.791900 -1.299239 -0.144884 14 1 0 0.104957 -2.143601 -0.195220 15 1 0 1.381229 -1.236279 -1.060214 16 1 0 1.449843 -1.399289 0.718019 17 6 0 -1.876388 -0.928198 -1.326658 18 7 0 -2.621528 -1.812162 -1.416106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513956 0.000000 3 H 2.134277 1.089667 0.000000 4 H 2.124783 1.089726 1.787940 0.000000 5 H 2.132609 1.090459 1.788944 1.787007 0.000000 6 C 1.526293 2.491976 2.723168 3.428840 2.706616 7 H 2.131867 3.425205 3.717569 4.234775 3.688108 8 H 2.131866 2.708013 3.071905 3.689147 2.462991 9 C 1.511639 2.470812 3.414992 2.686577 2.685652 10 H 2.124948 2.685928 3.680409 2.439887 3.020990 11 H 2.133261 3.416448 4.241127 3.678837 3.682642 12 H 2.133261 2.691142 3.684041 3.029808 2.443927 13 C 1.513957 2.474911 2.700370 2.684767 3.417965 14 H 2.134279 2.700367 2.466600 3.032648 3.695737 15 H 2.132609 3.417965 3.695736 3.675242 4.239903 16 H 2.124784 2.684772 3.032661 2.432606 3.675243 17 C 2.471849 2.941693 2.585070 3.932680 3.282869 18 N 3.476034 3.678312 3.005577 4.615234 4.059482 6 7 8 9 10 6 C 0.000000 7 H 1.093546 0.000000 8 H 1.093546 1.777363 0.000000 9 C 2.457293 2.646590 2.646534 0.000000 10 H 3.405131 3.644020 3.643974 1.089698 0.000000 11 H 2.675033 2.396070 2.986989 1.090374 1.785210 12 H 2.675022 2.987058 2.395999 1.090374 1.785210 13 C 2.491981 2.707969 3.425206 2.470812 2.685936 14 H 2.723179 3.071840 3.717603 3.414993 3.680412 15 H 2.706619 2.462940 3.688081 2.685656 3.021007 16 H 3.428843 3.689115 4.234773 2.686572 2.439890 17 C 1.459901 2.106776 2.106765 3.771339 4.580612 18 N 2.619349 3.174057 3.174069 4.868052 5.600397 11 12 13 14 15 11 H 0.000000 12 H 1.789916 0.000000 13 C 2.691137 3.416448 0.000000 14 H 3.684040 4.241128 1.089667 0.000000 15 H 2.443926 3.682641 1.090459 1.788944 0.000000 16 H 3.029791 3.678838 1.089726 1.787940 1.787007 17 C 4.034957 4.034910 2.941772 2.585166 3.282983 18 N 5.150487 5.150440 3.678394 3.005683 4.059601 16 17 18 16 H 0.000000 17 C 3.932741 0.000000 18 N 4.615302 1.159581 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666842 -0.018453 0.000000 2 6 0 0.585798 -0.886847 1.237493 3 1 0 -0.362466 -1.423644 1.233329 4 1 0 1.417587 -1.590540 1.216401 5 1 0 0.655872 -0.250107 2.119962 6 6 0 -0.468280 1.001874 -0.000084 7 1 0 -0.353836 1.628688 -0.888819 8 1 0 -0.353830 1.628838 0.888544 9 6 0 1.974928 0.739152 0.000013 10 1 0 2.791485 0.017572 0.000084 11 1 0 2.027089 1.359789 -0.894976 12 1 0 2.027017 1.359882 0.894940 13 6 0 0.585888 -0.886962 -1.237418 14 1 0 -0.362371 -1.423767 -1.233271 15 1 0 0.656017 -0.250303 -2.119941 16 1 0 1.417681 -1.590647 -1.216205 17 6 0 -1.776730 0.354364 -0.000013 18 7 0 -2.805396 -0.180868 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765455 1.7565235 1.7397918 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9079574928 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000011 0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763810 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022682 -0.000007243 0.000032388 2 6 0.000010568 0.000005041 -0.000020255 3 1 0.000000303 0.000001472 -0.000001091 4 1 -0.000001164 -0.000001915 0.000005573 5 1 0.000002144 -0.000000676 0.000004534 6 6 -0.000024117 0.000025942 -0.000045685 7 1 0.000007908 -0.000022585 0.000012359 8 1 -0.000003186 -0.000012832 0.000023137 9 6 -0.000021667 -0.000025526 -0.000002847 10 1 0.000005308 0.000005319 0.000001229 11 1 0.000003008 0.000003764 -0.000002009 12 1 0.000001547 0.000004892 -0.000000387 13 6 -0.000011328 0.000021187 -0.000002399 14 1 -0.000000414 0.000001542 -0.000001151 15 1 0.000003286 -0.000001529 0.000003663 16 1 0.000002697 -0.000004972 0.000002187 17 6 0.000048499 0.000057545 -0.000001618 18 7 -0.000046074 -0.000049427 -0.000007627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057545 RMS 0.000018850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068320 RMS 0.000010601 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.22D-07 DEPred=-2.06D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.08D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00311 0.04572 Eigenvalues --- 0.04915 0.05012 0.05052 0.05265 0.05530 Eigenvalues --- 0.05632 0.05810 0.05824 0.05880 0.05904 Eigenvalues --- 0.05904 0.05915 0.12171 0.14265 0.14639 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16051 0.16222 0.16847 Eigenvalues --- 0.22544 0.26868 0.31068 0.31417 0.31495 Eigenvalues --- 0.34366 0.34730 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34809 Eigenvalues --- 0.34885 0.36589 1.39435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.68269890D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09674 -0.08766 -0.01285 0.00307 0.00070 Iteration 1 RMS(Cart)= 0.00025536 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 -0.00002 -0.00003 -0.00006 -0.00009 2.86088 R2 2.88428 0.00002 0.00007 0.00015 0.00021 2.88449 R3 2.85658 -0.00002 -0.00003 -0.00008 -0.00010 2.85648 R4 2.86096 -0.00002 -0.00003 -0.00006 -0.00009 2.86087 R5 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.06650 -0.00001 -0.00002 -0.00002 -0.00004 2.06647 R9 2.06650 -0.00001 -0.00002 -0.00002 -0.00003 2.06647 R10 2.75881 -0.00001 -0.00002 -0.00001 -0.00002 2.75879 R11 2.05923 0.00000 0.00000 0.00001 0.00002 2.05925 R12 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R13 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R17 2.19129 0.00007 -0.00001 0.00005 0.00004 2.19133 A1 1.92163 0.00000 -0.00002 0.00003 0.00001 1.92164 A2 1.91112 0.00000 0.00002 0.00000 0.00002 1.91114 A3 1.91365 0.00000 0.00001 0.00002 0.00004 1.91369 A4 1.88444 -0.00001 -0.00001 -0.00008 -0.00009 1.88435 A5 1.92163 0.00000 -0.00002 0.00002 0.00000 1.92163 A6 1.91112 0.00000 0.00002 0.00000 0.00002 1.91114 A7 1.90290 0.00000 0.00002 -0.00002 0.00000 1.90290 A8 1.88990 0.00001 -0.00002 0.00004 0.00003 1.88993 A9 1.89981 0.00000 0.00000 0.00003 0.00004 1.89985 A10 1.92417 0.00000 -0.00001 -0.00002 -0.00003 1.92414 A11 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A12 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A13 1.88115 -0.00002 -0.00001 -0.00015 -0.00016 1.88098 A14 1.88115 -0.00002 -0.00001 -0.00015 -0.00016 1.88099 A15 1.94987 0.00003 -0.00006 0.00009 0.00003 1.94990 A16 1.89741 0.00003 0.00008 0.00023 0.00031 1.89772 A17 1.92630 -0.00001 0.00000 -0.00003 -0.00003 1.92628 A18 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A19 1.89290 0.00001 0.00003 0.00007 0.00010 1.89300 A20 1.90356 0.00000 0.00002 0.00001 0.00003 1.90360 A21 1.90356 0.00000 0.00002 0.00001 0.00003 1.90360 A22 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A23 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A24 1.92555 0.00000 -0.00002 -0.00004 -0.00006 1.92549 A25 1.90290 0.00000 0.00002 -0.00002 0.00000 1.90289 A26 1.89981 0.00000 0.00000 0.00003 0.00004 1.89985 A27 1.88990 0.00001 -0.00002 0.00004 0.00003 1.88993 A28 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A29 1.92417 0.00000 -0.00001 -0.00002 -0.00003 1.92414 A30 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A31 3.12391 0.00000 0.00000 0.00008 0.00007 3.12398 A32 3.15159 -0.00001 0.00001 -0.00011 -0.00010 3.15149 D1 1.06526 0.00000 0.00008 -0.00046 -0.00038 1.06487 D2 -3.12414 0.00000 0.00007 -0.00047 -0.00040 -3.12455 D3 -1.03520 0.00000 0.00006 -0.00047 -0.00041 -1.03561 D4 3.13456 0.00000 0.00006 -0.00054 -0.00048 3.13409 D5 -1.05484 0.00000 0.00005 -0.00055 -0.00050 -1.05533 D6 1.03411 0.00000 0.00004 -0.00055 -0.00050 1.03361 D7 -1.05148 0.00000 0.00011 -0.00052 -0.00041 -1.05190 D8 1.04230 0.00000 0.00010 -0.00053 -0.00043 1.04187 D9 3.13125 0.00000 0.00009 -0.00053 -0.00044 3.13081 D10 3.10820 0.00000 0.00006 -0.00012 -0.00007 3.10813 D11 1.06313 0.00000 -0.00003 -0.00023 -0.00027 1.06287 D12 -1.05592 0.00000 0.00001 -0.00020 -0.00019 -1.05610 D13 1.02259 0.00000 0.00005 -0.00009 -0.00004 1.02255 D14 -1.02248 0.00000 -0.00003 -0.00021 -0.00024 -1.02272 D15 -3.14153 0.00000 0.00001 -0.00017 -0.00016 3.14150 D16 -1.06302 0.00000 0.00005 -0.00006 -0.00001 -1.06304 D17 -3.10809 0.00000 -0.00004 -0.00017 -0.00021 -3.10830 D18 1.05605 0.00000 0.00001 -0.00014 -0.00013 1.05591 D19 1.04933 0.00000 0.00002 0.00004 0.00006 1.04940 D20 3.13892 0.00000 0.00002 0.00006 0.00008 3.13900 D21 -1.04025 0.00000 0.00002 0.00003 0.00005 -1.04020 D22 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D23 -1.05202 0.00000 0.00000 0.00005 0.00005 -1.05197 D24 1.05200 0.00000 0.00000 0.00002 0.00002 1.05202 D25 -1.04935 0.00000 -0.00002 0.00001 -0.00001 -1.04936 D26 1.04024 0.00000 -0.00002 0.00003 0.00000 1.04024 D27 -3.13893 0.00000 -0.00002 -0.00001 -0.00003 -3.13896 D28 1.05147 0.00000 -0.00011 0.00057 0.00046 1.05193 D29 -3.13126 0.00000 -0.00009 0.00057 0.00048 -3.13077 D30 -1.04231 0.00000 -0.00010 0.00058 0.00048 -1.04183 D31 -1.06526 0.00000 -0.00008 0.00050 0.00042 -1.06484 D32 1.03519 0.00000 -0.00006 0.00050 0.00045 1.03564 D33 3.12414 0.00000 -0.00007 0.00051 0.00044 3.12458 D34 -3.13457 0.00000 -0.00006 0.00059 0.00052 -3.13405 D35 -1.03412 0.00000 -0.00005 0.00059 0.00055 -1.03357 D36 1.05483 0.00000 -0.00005 0.00060 0.00054 1.05537 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000795 0.000060 NO RMS Displacement 0.000255 0.000040 NO Predicted change in Energy=-2.509909D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006165 -0.022325 0.011948 2 6 0 -0.820873 -0.084527 1.286432 3 1 0 -1.502705 -0.932712 1.231180 4 1 0 -0.135379 -0.205750 2.124838 5 1 0 -1.381412 0.844849 1.392044 6 6 0 -0.926601 0.171959 -1.190119 7 1 0 -0.299004 0.246049 -2.082550 8 1 0 -1.457426 1.118347 -1.054556 9 6 0 0.936589 1.157673 0.072818 10 1 0 1.598022 1.027092 0.928923 11 1 0 1.521352 1.194232 -0.846771 12 1 0 0.354970 2.072711 0.188376 13 6 0 0.791896 -1.299213 -0.144825 14 1 0 0.104939 -2.143537 -0.195572 15 1 0 1.381564 -1.236100 -1.059924 16 1 0 1.449548 -1.399508 0.718283 17 6 0 -1.876355 -0.928298 -1.326780 18 7 0 -2.621517 -1.812255 -1.416386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513911 0.000000 3 H 2.134236 1.089663 0.000000 4 H 2.124769 1.089735 1.787926 0.000000 5 H 2.132594 1.090457 1.788942 1.786992 0.000000 6 C 1.526406 2.492041 2.723028 3.428941 2.706881 7 H 2.131831 3.425152 3.717416 4.234739 3.688221 8 H 2.131835 2.707827 3.071397 3.689117 2.463012 9 C 1.511584 2.470748 3.414919 2.686787 2.685395 10 H 2.124979 2.685994 3.680584 2.440244 3.020715 11 H 2.133241 3.416401 4.241072 3.679018 3.682445 12 H 2.133242 2.691098 3.683879 3.030133 2.443662 13 C 1.513910 2.474870 2.700538 2.684562 3.417928 14 H 2.134233 2.700553 2.467030 3.032668 3.695973 15 H 2.132593 3.417928 3.695972 3.674976 4.239874 16 H 2.124769 2.684544 3.032616 2.432170 3.674973 17 C 2.471961 2.941916 2.585110 3.932778 3.283447 18 N 3.476212 3.678666 3.005817 4.615409 4.060215 6 7 8 9 10 6 C 0.000000 7 H 1.093527 0.000000 8 H 1.093527 1.777531 0.000000 9 C 2.457260 2.646387 2.646475 0.000000 10 H 3.405190 3.643859 3.643937 1.089706 0.000000 11 H 2.674959 2.395808 2.986980 1.090380 1.785190 12 H 2.674983 2.986885 2.395928 1.090380 1.785190 13 C 2.492031 2.707891 3.425150 2.470748 2.685977 14 H 2.722998 3.071478 3.717354 3.414918 3.680581 15 H 2.706882 2.463096 3.688267 2.685379 3.020663 16 H 3.428934 3.689168 4.234743 2.686806 2.440247 17 C 1.459888 2.106731 2.106742 3.771314 4.580725 18 N 2.619359 3.174029 3.174028 4.868092 5.600614 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 C 2.691115 3.416401 0.000000 14 H 3.683882 4.241070 1.089664 0.000000 15 H 2.443663 3.682442 1.090457 1.788943 0.000000 16 H 3.030188 3.679023 1.089735 1.787927 1.786993 17 C 4.034842 4.034918 2.941795 2.584950 3.283290 18 N 5.150416 5.150505 3.678513 3.005611 4.060010 16 17 18 16 H 0.000000 17 C 3.932677 0.000000 18 N 4.615272 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666895 -0.018494 0.000000 2 6 0 0.586062 -0.886958 1.237401 3 1 0 -0.362331 -1.423524 1.233511 4 1 0 1.417659 -1.590881 1.215975 5 1 0 0.656613 -0.250352 2.119927 6 6 0 -0.468379 1.001834 0.000110 7 1 0 -0.353894 1.628655 -0.888591 8 1 0 -0.353892 1.628472 0.888940 9 6 0 1.974814 0.739287 -0.000050 10 1 0 2.791561 0.017911 -0.000154 11 1 0 2.026802 1.360062 -0.894960 12 1 0 2.026933 1.359953 0.894929 13 6 0 0.585901 -0.886846 -1.237469 14 1 0 -0.362509 -1.423382 -1.233520 15 1 0 0.656375 -0.250164 -2.119947 16 1 0 1.417478 -1.590797 -1.216195 17 6 0 -1.776796 0.354287 0.000032 18 7 0 -2.805523 -0.180874 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765676 1.7564482 1.7397082 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063150089 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000022 -0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 8 cycles NFock= 8 Conv=0.33D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003272 0.000000132 -0.000004865 2 6 0.000003940 -0.000000714 -0.000002580 3 1 -0.000001594 -0.000002679 -0.000000287 4 1 -0.000002591 0.000000528 0.000000667 5 1 -0.000000329 -0.000000666 0.000000572 6 6 0.000007394 -0.000000831 0.000007134 7 1 0.000000457 -0.000002312 -0.000001644 8 1 -0.000002854 -0.000000561 0.000000902 9 6 0.000002533 0.000004437 -0.000000619 10 1 -0.000001261 -0.000002371 0.000000918 11 1 0.000000570 0.000000422 0.000000425 12 1 0.000000397 0.000000534 0.000000031 13 6 -0.000000455 0.000002859 0.000003837 14 1 -0.000001071 -0.000002031 0.000000481 15 1 -0.000000101 -0.000000985 0.000000082 16 1 0.000000744 -0.000001495 -0.000002188 17 6 0.000008877 0.000019266 -0.000000291 18 7 -0.000011382 -0.000013533 -0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019266 RMS 0.000004391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018274 RMS 0.000002602 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.12D-08 DEPred=-2.51D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 2.10D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00247 0.00361 0.04568 Eigenvalues --- 0.04905 0.04946 0.05072 0.05262 0.05431 Eigenvalues --- 0.05565 0.05807 0.05824 0.05879 0.05879 Eigenvalues --- 0.05904 0.05915 0.12203 0.14313 0.14610 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16041 0.16244 0.17372 Eigenvalues --- 0.21723 0.26284 0.30983 0.31425 0.31480 Eigenvalues --- 0.34359 0.34765 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34800 0.34847 Eigenvalues --- 0.34912 0.36839 1.35523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.81676790D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90764 0.11958 -0.04180 0.01334 0.00123 Iteration 1 RMS(Cart)= 0.00012941 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.88449 0.00000 -0.00004 0.00001 -0.00002 2.88447 R3 2.85648 0.00000 0.00001 0.00000 0.00001 2.85649 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06066 R8 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75879 0.00000 -0.00001 0.00001 0.00000 2.75879 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.05917 0.00000 0.00000 0.00000 0.00001 2.05917 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06066 R16 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R17 2.19133 0.00002 0.00000 0.00001 0.00001 2.19134 A1 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92163 A2 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A3 1.91369 0.00000 -0.00001 -0.00001 -0.00002 1.91367 A4 1.88435 0.00000 0.00001 -0.00002 -0.00001 1.88434 A5 1.92163 0.00000 0.00000 0.00001 0.00001 1.92164 A6 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A7 1.90290 0.00000 -0.00001 0.00000 -0.00001 1.90289 A8 1.88993 0.00000 -0.00001 0.00003 0.00002 1.88995 A9 1.89985 0.00000 0.00000 0.00001 0.00001 1.89985 A10 1.92414 0.00000 0.00001 -0.00001 -0.00001 1.92413 A11 1.92482 0.00000 0.00001 -0.00001 0.00000 1.92481 A12 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92159 A13 1.88098 0.00000 0.00000 0.00001 0.00001 1.88099 A14 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A15 1.94990 0.00001 0.00001 0.00001 0.00003 1.94993 A16 1.89772 0.00000 -0.00001 0.00004 0.00003 1.89775 A17 1.92628 0.00000 0.00000 -0.00002 -0.00002 1.92626 A18 1.92629 -0.00001 0.00000 -0.00004 -0.00004 1.92625 A19 1.89300 0.00000 0.00001 -0.00003 -0.00002 1.89298 A20 1.90360 0.00000 -0.00001 0.00001 0.00001 1.90360 A21 1.90360 0.00000 -0.00001 0.00001 0.00001 1.90360 A22 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A23 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A25 1.90289 0.00000 -0.00001 0.00001 0.00000 1.90289 A26 1.89985 0.00000 0.00000 0.00001 0.00000 1.89985 A27 1.88993 0.00000 -0.00001 0.00003 0.00002 1.88995 A28 1.92482 0.00000 0.00001 -0.00001 -0.00001 1.92481 A29 1.92414 0.00000 0.00001 -0.00001 -0.00001 1.92413 A30 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92158 A31 3.12398 0.00000 0.00002 0.00000 0.00002 3.12400 A32 3.15149 0.00000 0.00000 0.00002 0.00002 3.15150 D1 1.06487 0.00000 0.00010 -0.00001 0.00009 1.06496 D2 -3.12455 0.00000 0.00009 -0.00001 0.00009 -3.12446 D3 -1.03561 0.00000 0.00010 0.00000 0.00009 -1.03552 D4 3.13409 0.00000 0.00011 -0.00003 0.00008 3.13417 D5 -1.05533 0.00000 0.00010 -0.00002 0.00008 -1.05525 D6 1.03361 0.00000 0.00011 -0.00002 0.00009 1.03369 D7 -1.05190 0.00000 0.00010 -0.00001 0.00009 -1.05181 D8 1.04187 0.00000 0.00010 -0.00001 0.00009 1.04196 D9 3.13081 0.00000 0.00010 -0.00001 0.00009 3.13090 D10 3.10813 0.00000 0.00002 0.00020 0.00022 3.10835 D11 1.06287 0.00000 0.00002 0.00015 0.00018 1.06304 D12 -1.05610 0.00000 0.00002 0.00020 0.00022 -1.05589 D13 1.02255 0.00000 0.00001 0.00020 0.00021 1.02276 D14 -1.02272 0.00000 0.00002 0.00015 0.00017 -1.02255 D15 3.14150 0.00000 0.00002 0.00019 0.00021 -3.14148 D16 -1.06304 0.00000 0.00001 0.00019 0.00020 -1.06284 D17 -3.10830 0.00000 0.00002 0.00014 0.00016 -3.10814 D18 1.05591 0.00000 0.00001 0.00018 0.00020 1.05611 D19 1.04940 0.00000 -0.00001 -0.00003 -0.00004 1.04936 D20 3.13900 0.00000 0.00000 -0.00004 -0.00004 3.13896 D21 -1.04020 0.00000 -0.00001 -0.00002 -0.00004 -1.04024 D22 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D23 -1.05197 0.00000 0.00000 -0.00005 -0.00005 -1.05202 D24 1.05202 0.00000 -0.00001 -0.00004 -0.00005 1.05197 D25 -1.04936 0.00000 0.00000 -0.00003 -0.00003 -1.04939 D26 1.04024 0.00000 0.00000 -0.00004 -0.00003 1.04021 D27 -3.13896 0.00000 0.00000 -0.00002 -0.00003 -3.13899 D28 1.05193 0.00000 -0.00011 -0.00006 -0.00016 1.05177 D29 -3.13077 0.00000 -0.00010 -0.00006 -0.00017 -3.13094 D30 -1.04183 0.00000 -0.00010 -0.00006 -0.00017 -1.04200 D31 -1.06484 0.00000 -0.00010 -0.00005 -0.00015 -1.06499 D32 1.03564 0.00000 -0.00010 -0.00005 -0.00015 1.03549 D33 3.12458 0.00000 -0.00010 -0.00005 -0.00015 3.12443 D34 -3.13405 0.00000 -0.00011 -0.00004 -0.00015 -3.13420 D35 -1.03357 0.00000 -0.00011 -0.00005 -0.00016 -1.03373 D36 1.05537 0.00000 -0.00011 -0.00005 -0.00016 1.05521 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000447 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-1.942153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006142 -0.022334 0.011935 2 6 0 -0.820886 -0.084597 1.286390 3 1 0 -1.502625 -0.932861 1.231127 4 1 0 -0.135427 -0.205725 2.124837 5 1 0 -1.381534 0.844716 1.391965 6 6 0 -0.926552 0.171944 -1.190137 7 1 0 -0.298957 0.245857 -2.082586 8 1 0 -1.457278 1.118400 -1.054649 9 6 0 0.936573 1.157702 0.072843 10 1 0 1.597952 1.027134 0.928991 11 1 0 1.521391 1.194276 -0.846711 12 1 0 0.354922 2.072726 0.188362 13 6 0 0.791957 -1.299201 -0.144823 14 1 0 0.105030 -2.143560 -0.195440 15 1 0 1.381532 -1.236137 -1.059985 16 1 0 1.449709 -1.399421 0.718217 17 6 0 -1.876470 -0.928180 -1.326709 18 7 0 -2.621753 -1.812050 -1.416269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134233 1.089667 0.000000 4 H 2.124782 1.089733 1.787925 0.000000 5 H 2.132596 1.090457 1.788942 1.786984 0.000000 6 C 1.526394 2.492021 2.723045 3.428931 2.706822 7 H 2.131827 3.425144 3.717377 4.234747 3.688240 8 H 2.131823 2.707888 3.071563 3.689136 2.463039 9 C 1.511591 2.470762 3.414932 2.686781 2.685454 10 H 2.124969 2.685974 3.680549 2.440203 3.020755 11 H 2.133254 3.416416 4.241085 3.679014 3.682505 12 H 2.133253 2.691139 3.683937 3.030134 2.443757 13 C 1.513910 2.474853 2.700472 2.684602 3.417918 14 H 2.134236 2.700458 2.466869 3.032608 3.695880 15 H 2.132596 3.417918 3.695880 3.675051 4.239875 16 H 2.124783 2.684619 3.032661 2.432312 3.675054 17 C 2.471973 2.941798 2.585016 3.932727 3.283186 18 N 3.476244 3.678530 3.005682 4.615358 4.059893 6 7 8 9 10 6 C 0.000000 7 H 1.093528 0.000000 8 H 1.093528 1.777552 0.000000 9 C 2.457249 2.646483 2.646376 0.000000 10 H 3.405169 3.643934 3.643842 1.089706 0.000000 11 H 2.674982 2.395945 2.986881 1.090381 1.785193 12 H 2.674959 2.987007 2.395805 1.090381 1.785194 13 C 2.492032 2.707808 3.425147 2.470762 2.685989 14 H 2.723077 3.071456 3.717449 3.414934 3.680552 15 H 2.706822 2.462938 3.688185 2.685471 3.020803 16 H 3.428939 3.689074 4.234742 2.686762 2.440198 17 C 1.459887 2.106718 2.106710 3.771321 4.580725 18 N 2.619366 3.174010 3.174005 4.868118 5.600636 11 12 13 14 15 11 H 0.000000 12 H 1.789888 0.000000 13 C 2.691124 3.416416 0.000000 14 H 3.683936 4.241087 1.089667 0.000000 15 H 2.443758 3.682508 1.090457 1.788941 0.000000 16 H 3.030083 3.679009 1.089733 1.787924 1.786984 17 C 4.034932 4.034846 2.941940 2.585200 3.283375 18 N 5.150538 5.150429 3.678724 3.005939 4.060161 16 17 18 16 H 0.000000 17 C 3.932843 0.000000 18 N 4.615528 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666902 -0.018492 0.000000 2 6 0 0.585894 -0.886873 1.237446 3 1 0 -0.362460 -1.423513 1.233402 4 1 0 1.417545 -1.590739 1.216255 5 1 0 0.656216 -0.250203 2.119944 6 6 0 -0.468377 1.001812 -0.000112 7 1 0 -0.353911 1.628442 -0.888952 8 1 0 -0.353916 1.628623 0.888600 9 6 0 1.974812 0.739319 0.000081 10 1 0 2.791558 0.017942 0.000186 11 1 0 2.026941 1.360001 -0.894886 12 1 0 2.026782 1.360081 0.895002 13 6 0 0.586094 -0.886950 -1.237406 14 1 0 -0.362243 -1.423620 -1.233466 15 1 0 0.656520 -0.250329 -2.119931 16 1 0 1.417764 -1.590788 -1.216057 17 6 0 -1.776802 0.354284 -0.000040 18 7 0 -2.805548 -0.180857 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765692 1.7564355 1.7396896 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057947821 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000031 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.79D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001861 -0.000000523 -0.000000514 2 6 0.000000756 -0.000000553 0.000000286 3 1 -0.000000202 0.000000365 -0.000000026 4 1 -0.000000132 -0.000000029 -0.000000189 5 1 -0.000000479 0.000000213 0.000000261 6 6 0.000001254 -0.000000556 0.000002607 7 1 0.000000148 0.000001158 -0.000000404 8 1 0.000000230 0.000001005 -0.000000501 9 6 0.000002242 0.000001297 0.000000983 10 1 -0.000000016 -0.000000939 0.000000481 11 1 -0.000000235 -0.000000659 0.000000294 12 1 0.000000111 -0.000000872 0.000000643 13 6 -0.000001541 0.000001014 -0.000000401 14 1 -0.000001127 -0.000000207 -0.000000691 15 1 0.000000331 -0.000000257 -0.000000158 16 1 -0.000000523 -0.000000289 -0.000000005 17 6 0.000001115 -0.000001240 -0.000001990 18 7 -0.000000072 0.000001073 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001752 RMS 0.000000642 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.47D-10 DEPred=-1.94D-09 R= 2.82D-01 Trust test= 2.82D-01 RLast= 8.13D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00289 0.00460 0.04609 Eigenvalues --- 0.04890 0.04988 0.05086 0.05287 0.05329 Eigenvalues --- 0.05767 0.05811 0.05826 0.05879 0.05893 Eigenvalues --- 0.05914 0.05978 0.12591 0.14382 0.14798 Eigenvalues --- 0.15885 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16160 0.16217 0.17040 Eigenvalues --- 0.21687 0.25713 0.30880 0.31421 0.31527 Eigenvalues --- 0.34390 0.34759 0.34776 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34801 0.34852 Eigenvalues --- 0.34901 0.36686 1.32021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.39968082D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.62190 0.35155 0.03242 -0.01408 0.00821 Iteration 1 RMS(Cart)= 0.00007996 RMS(Int)= 0.00000000 Iteration 2 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 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.88447 0.00000 -0.00001 0.00000 -0.00001 2.88446 R3 2.85649 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R17 2.19134 0.00000 0.00000 0.00001 0.00000 2.19135 A1 1.92163 0.00000 0.00001 0.00000 0.00001 1.92164 A2 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91115 A3 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91366 A4 1.88434 0.00000 0.00001 0.00000 0.00000 1.88434 A5 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92164 A6 1.91115 0.00000 -0.00001 0.00001 0.00000 1.91115 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.88995 0.00000 -0.00001 0.00001 0.00000 1.88995 A9 1.89985 0.00000 0.00000 0.00001 0.00000 1.89985 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A12 1.92159 0.00000 0.00001 -0.00001 0.00000 1.92158 A13 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A14 1.88099 0.00000 0.00000 0.00001 0.00001 1.88100 A15 1.94993 0.00000 0.00000 0.00000 0.00001 1.94994 A16 1.89775 0.00000 -0.00002 0.00001 0.00000 1.89775 A17 1.92626 0.00000 0.00001 -0.00002 -0.00001 1.92625 A18 1.92625 0.00000 0.00001 -0.00001 0.00000 1.92625 A19 1.89298 0.00000 0.00001 -0.00002 0.00000 1.89297 A20 1.90360 0.00000 -0.00001 0.00000 0.00000 1.90360 A21 1.90360 0.00000 -0.00001 0.00001 0.00000 1.90360 A22 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A25 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A26 1.89985 0.00000 0.00000 0.00001 0.00000 1.89986 A27 1.88995 0.00000 -0.00001 0.00001 0.00000 1.88995 A28 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A29 1.92413 0.00000 0.00001 0.00000 0.00000 1.92413 A30 1.92158 0.00000 0.00001 -0.00001 0.00000 1.92158 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 -0.00001 0.00001 0.00000 3.15150 D1 1.06496 0.00000 0.00001 0.00004 0.00004 1.06500 D2 -3.12446 0.00000 0.00000 0.00004 0.00004 -3.12442 D3 -1.03552 0.00000 0.00000 0.00004 0.00004 -1.03547 D4 3.13417 0.00000 0.00001 0.00004 0.00005 3.13421 D5 -1.05525 0.00000 0.00001 0.00004 0.00005 -1.05520 D6 1.03369 0.00000 0.00001 0.00004 0.00005 1.03374 D7 -1.05181 0.00000 0.00000 0.00005 0.00005 -1.05176 D8 1.04196 0.00000 0.00000 0.00005 0.00005 1.04201 D9 3.13090 0.00000 0.00000 0.00005 0.00005 3.13095 D10 3.10835 0.00000 -0.00008 -0.00005 -0.00013 3.10822 D11 1.06304 0.00000 -0.00006 -0.00007 -0.00013 1.06291 D12 -1.05589 0.00000 -0.00008 -0.00006 -0.00014 -1.05603 D13 1.02276 0.00000 -0.00008 -0.00006 -0.00014 1.02262 D14 -1.02255 0.00000 -0.00006 -0.00008 -0.00014 -1.02268 D15 -3.14148 0.00000 -0.00007 -0.00007 -0.00015 3.14156 D16 -1.06284 0.00000 -0.00007 -0.00006 -0.00013 -1.06297 D17 -3.10814 0.00000 -0.00005 -0.00008 -0.00013 -3.10828 D18 1.05611 0.00000 -0.00007 -0.00008 -0.00014 1.05597 D19 1.04936 0.00000 0.00001 0.00001 0.00002 1.04938 D20 3.13896 0.00000 0.00001 0.00001 0.00002 3.13898 D21 -1.04024 0.00000 0.00001 0.00001 0.00002 -1.04022 D22 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D23 -1.05202 0.00000 0.00002 0.00001 0.00003 -1.05199 D24 1.05197 0.00000 0.00001 0.00002 0.00003 1.05200 D25 -1.04939 0.00000 0.00001 0.00001 0.00002 -1.04937 D26 1.04021 0.00000 0.00002 0.00001 0.00002 1.04023 D27 -3.13899 0.00000 0.00001 0.00001 0.00002 -3.13897 D28 1.05177 0.00000 0.00002 -0.00002 0.00000 1.05177 D29 -3.13094 0.00000 0.00003 -0.00003 0.00000 -3.13094 D30 -1.04200 0.00000 0.00003 -0.00003 0.00000 -1.04200 D31 -1.06499 0.00000 0.00002 -0.00002 0.00000 -1.06499 D32 1.03549 0.00000 0.00002 -0.00002 0.00000 1.03548 D33 3.12443 0.00000 0.00002 -0.00002 0.00000 3.12443 D34 -3.13420 0.00000 0.00001 -0.00001 0.00000 -3.13420 D35 -1.03373 0.00000 0.00001 -0.00002 0.00000 -1.03373 D36 1.05521 0.00000 0.00002 -0.00002 0.00000 1.05521 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000281 0.000060 NO RMS Displacement 0.000080 0.000040 NO Predicted change in Energy=-5.508076D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006155 -0.022324 0.011946 2 6 0 -0.820874 -0.084559 1.286418 3 1 0 -1.502603 -0.932834 1.231196 4 1 0 -0.135398 -0.205649 2.124856 5 1 0 -1.381535 0.844750 1.391976 6 6 0 -0.926572 0.171963 -1.190114 7 1 0 -0.298979 0.245988 -2.082556 8 1 0 -1.457380 1.118365 -1.054568 9 6 0 0.936595 1.157690 0.072830 10 1 0 1.597998 1.027093 0.928954 11 1 0 1.521379 1.194253 -0.846746 12 1 0 0.354970 2.072726 0.188375 13 6 0 0.791906 -1.299213 -0.144817 14 1 0 0.104951 -2.143552 -0.195415 15 1 0 1.381466 -1.236175 -1.059990 16 1 0 1.449671 -1.399445 0.718211 17 6 0 -1.876394 -0.928233 -1.326780 18 7 0 -2.621604 -1.812158 -1.416417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089668 0.000000 4 H 2.124783 1.089733 1.787925 0.000000 5 H 2.132597 1.090457 1.788942 1.786983 0.000000 6 C 1.526389 2.492024 2.723073 3.428931 2.706810 7 H 2.131824 3.425145 3.717429 4.234743 3.688199 8 H 2.131825 2.707837 3.071511 3.689090 2.462966 9 C 1.511594 2.470764 3.414936 2.686758 2.685480 10 H 2.124967 2.685981 3.680542 2.440184 3.020804 11 H 2.133254 3.416416 4.241086 3.679002 3.682519 12 H 2.133254 2.691130 3.683944 3.030084 2.443774 13 C 1.513909 2.474849 2.700447 2.684621 3.417916 14 H 2.134234 2.700451 2.466837 3.032638 3.695863 15 H 2.132597 3.417916 3.695863 3.675065 4.239877 16 H 2.124783 2.684615 3.032622 2.432333 3.675064 17 C 2.471974 2.941890 2.585146 3.932809 3.283289 18 N 3.476249 3.678661 3.005865 4.615486 4.060050 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.093529 1.777552 0.000000 9 C 2.457249 2.646418 2.646448 0.000000 10 H 3.405165 3.643876 3.643902 1.089705 0.000000 11 H 2.674966 2.395858 2.986964 1.090381 1.785196 12 H 2.674973 2.986930 2.395898 1.090381 1.785196 13 C 2.492021 2.707860 3.425144 2.470764 2.685976 14 H 2.723064 3.071540 3.717408 3.414935 3.680542 15 H 2.706811 2.462994 3.688215 2.685475 3.020789 16 H 3.428929 3.689108 4.234744 2.686764 2.440185 17 C 1.459887 2.106711 2.106712 3.771324 4.580724 18 N 2.619367 3.174003 3.174007 4.868124 5.600639 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 C 2.691135 3.416416 0.000000 14 H 3.683944 4.241085 1.089668 0.000000 15 H 2.443773 3.682517 1.090457 1.788942 0.000000 16 H 3.030099 3.679004 1.089733 1.787926 1.786983 17 C 4.034878 4.034902 2.941851 2.585095 3.283239 18 N 5.150470 5.150502 3.678604 3.005790 4.059971 16 17 18 16 H 0.000000 17 C 3.932777 0.000000 18 N 4.615436 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666902 -0.018491 0.000000 2 6 0 0.586024 -0.886916 1.237424 3 1 0 -0.362308 -1.423595 1.233436 4 1 0 1.417703 -1.590745 1.216147 5 1 0 0.656387 -0.250273 2.119938 6 6 0 -0.468376 1.001807 0.000026 7 1 0 -0.353920 1.628551 -0.888736 8 1 0 -0.353917 1.628510 0.888816 9 6 0 1.974814 0.739322 -0.000028 10 1 0 2.791557 0.017942 -0.000054 11 1 0 2.026838 1.360050 -0.894970 12 1 0 2.026884 1.360038 0.894919 13 6 0 0.585967 -0.886909 -1.237425 14 1 0 -0.362371 -1.423579 -1.233401 15 1 0 0.656300 -0.250262 -2.119939 16 1 0 1.417640 -1.590746 -1.216185 17 6 0 -1.776803 0.354282 0.000012 18 7 0 -2.805553 -0.180854 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765768 1.7564331 1.7396868 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057752755 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000022 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 7 cycles NFock= 7 Conv=0.38D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000281 -0.000001013 0.000000221 2 6 -0.000000425 -0.000000165 -0.000000810 3 1 -0.000000406 0.000000263 -0.000000609 4 1 -0.000000030 -0.000000610 -0.000000113 5 1 -0.000000107 0.000000134 0.000000157 6 6 -0.000000122 0.000000020 0.000000065 7 1 0.000000329 0.000001048 0.000000033 8 1 0.000000910 0.000000880 -0.000000369 9 6 0.000000891 0.000000190 0.000000961 10 1 0.000000075 -0.000000404 0.000000510 11 1 0.000000100 -0.000000538 0.000000662 12 1 0.000000072 -0.000000524 0.000000502 13 6 -0.000000373 -0.000000195 -0.000000098 14 1 0.000000023 0.000000315 -0.000000589 15 1 0.000000157 -0.000000121 -0.000000176 16 1 -0.000000385 -0.000000164 0.000000247 17 6 -0.000001917 -0.000001972 -0.000000095 18 7 0.000001487 0.000002857 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002650 RMS 0.000000416 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.56D-10 DEPred=-5.51D-10 R= 4.65D-01 Trust test= 4.65D-01 RLast= 4.42D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00379 0.00530 0.04596 Eigenvalues --- 0.04920 0.05027 0.05085 0.05247 0.05530 Eigenvalues --- 0.05807 0.05812 0.05849 0.05880 0.05910 Eigenvalues --- 0.05925 0.05967 0.12433 0.14617 0.15024 Eigenvalues --- 0.15658 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16100 0.16137 0.16164 0.17241 Eigenvalues --- 0.21907 0.25876 0.30706 0.31363 0.31570 Eigenvalues --- 0.34350 0.34711 0.34771 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34798 0.34835 0.34843 Eigenvalues --- 0.34903 0.36539 1.34621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.93523426D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.65520 0.24596 0.09178 0.00318 0.00388 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 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 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R3 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A2 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A3 1.91366 0.00000 0.00000 0.00000 0.00000 1.91367 A4 1.88434 0.00000 0.00000 0.00000 0.00000 1.88435 A5 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A9 1.89985 0.00000 0.00000 0.00000 0.00000 1.89986 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A12 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A13 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A14 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A15 1.94994 0.00000 0.00000 0.00000 0.00000 1.94993 A16 1.89775 0.00000 -0.00001 0.00000 -0.00001 1.89774 A17 1.92625 0.00000 0.00001 0.00000 0.00000 1.92625 A18 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A19 1.89297 0.00000 0.00000 0.00000 0.00000 1.89298 A20 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A21 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A22 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A25 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A26 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A27 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A28 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A29 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A30 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 1.06500 0.00000 -0.00002 0.00000 -0.00002 1.06497 D2 -3.12442 0.00000 -0.00003 0.00000 -0.00003 -3.12444 D3 -1.03547 0.00000 -0.00002 0.00000 -0.00003 -1.03550 D4 3.13421 0.00000 -0.00003 0.00000 -0.00002 3.13419 D5 -1.05520 0.00000 -0.00003 0.00000 -0.00003 -1.05523 D6 1.03374 0.00000 -0.00003 0.00000 -0.00003 1.03372 D7 -1.05176 0.00000 -0.00003 0.00000 -0.00003 -1.05179 D8 1.04201 0.00000 -0.00003 0.00000 -0.00003 1.04198 D9 3.13095 0.00000 -0.00003 0.00000 -0.00003 3.13092 D10 3.10822 0.00000 0.00002 0.00000 0.00002 3.10825 D11 1.06291 0.00000 0.00003 0.00000 0.00003 1.06294 D12 -1.05603 0.00000 0.00003 0.00000 0.00003 -1.05600 D13 1.02262 0.00000 0.00002 0.00000 0.00003 1.02265 D14 -1.02268 0.00000 0.00003 0.00000 0.00003 -1.02265 D15 3.14156 0.00000 0.00003 0.00000 0.00003 -3.14159 D16 -1.06297 0.00000 0.00003 0.00000 0.00003 -1.06294 D17 -3.10828 0.00000 0.00003 0.00000 0.00003 -3.10825 D18 1.05597 0.00000 0.00003 0.00000 0.00003 1.05600 D19 1.04938 0.00000 0.00000 0.00000 0.00000 1.04937 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13897 D21 -1.04022 0.00000 0.00000 0.00000 -0.00001 -1.04023 D22 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D23 -1.05199 0.00000 -0.00001 0.00000 -0.00001 -1.05199 D24 1.05200 0.00000 -0.00001 0.00000 -0.00001 1.05199 D25 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D26 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D27 -3.13897 0.00000 0.00000 0.00000 -0.00001 -3.13897 D28 1.05177 0.00000 0.00002 0.00000 0.00002 1.05179 D29 -3.13094 0.00000 0.00002 0.00000 0.00002 -3.13092 D30 -1.04200 0.00000 0.00002 0.00000 0.00002 -1.04198 D31 -1.06499 0.00000 0.00002 0.00000 0.00002 -1.06497 D32 1.03548 0.00000 0.00002 0.00000 0.00002 1.03550 D33 3.12443 0.00000 0.00002 0.00000 0.00002 3.12444 D34 -3.13420 0.00000 0.00002 0.00000 0.00001 -3.13419 D35 -1.03373 0.00000 0.00002 0.00000 0.00001 -1.03372 D36 1.05521 0.00000 0.00002 0.00000 0.00001 1.05523 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-6.568328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006153 -0.022327 0.011942 2 6 0 -0.820876 -0.084566 1.286412 3 1 0 -1.502618 -0.932829 1.231176 4 1 0 -0.135401 -0.205679 2.124847 5 1 0 -1.381522 0.844751 1.391982 6 6 0 -0.926569 0.171957 -1.190119 7 1 0 -0.298977 0.245960 -2.082563 8 1 0 -1.457358 1.118371 -1.054590 9 6 0 0.936590 1.157692 0.072833 10 1 0 1.597988 1.027102 0.928962 11 1 0 1.521379 1.194255 -0.846739 12 1 0 0.354956 2.072723 0.188372 13 6 0 0.791918 -1.299208 -0.144819 14 1 0 0.104971 -2.143552 -0.195437 15 1 0 1.381494 -1.236158 -1.059981 16 1 0 1.449668 -1.399441 0.718220 17 6 0 -1.876410 -0.928227 -1.326762 18 7 0 -2.621638 -1.812137 -1.416378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089667 0.000000 4 H 2.124780 1.089733 1.787926 0.000000 5 H 2.132598 1.090458 1.788942 1.786984 0.000000 6 C 1.526389 2.492023 2.723059 3.428929 2.706821 7 H 2.131825 3.425145 3.717413 4.234742 3.688213 8 H 2.131825 2.707851 3.071514 3.689105 2.462993 9 C 1.511594 2.470761 3.414934 2.686765 2.685466 10 H 2.124969 2.685978 3.680546 2.440190 3.020781 11 H 2.133251 3.416413 4.241082 3.679003 3.682508 12 H 2.133251 2.691127 3.683933 3.030099 2.443757 13 C 1.513909 2.474850 2.700462 2.684606 3.417917 14 H 2.134234 2.700462 2.466864 3.032631 3.695878 15 H 2.132597 3.417917 3.695878 3.675050 4.239878 16 H 2.124780 2.684606 3.032630 2.432306 3.675050 17 C 2.471972 2.941869 2.585108 3.932784 3.283281 18 N 3.476246 3.678630 3.005815 4.615448 4.060028 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.093529 1.777548 0.000000 9 C 2.457251 2.646434 2.646434 0.000000 10 H 3.405167 3.643891 3.643891 1.089705 0.000000 11 H 2.674968 2.395876 2.986944 1.090380 1.785196 12 H 2.674968 2.986944 2.395876 1.090380 1.785196 13 C 2.492023 2.707850 3.425145 2.470761 2.685978 14 H 2.723059 3.071513 3.717413 3.414934 3.680546 15 H 2.706821 2.462993 3.688213 2.685466 3.020780 16 H 3.428929 3.689105 4.234742 2.686765 2.440190 17 C 1.459888 2.106714 2.106715 3.771325 4.580725 18 N 2.619367 3.174008 3.174007 4.868123 5.600638 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 C 2.691127 3.416413 0.000000 14 H 3.683933 4.241082 1.089667 0.000000 15 H 2.443757 3.682507 1.090458 1.788942 0.000000 16 H 3.030099 3.679003 1.089733 1.787926 1.786984 17 C 4.034888 4.034888 2.941869 2.585108 3.283281 18 N 5.150483 5.150483 3.678631 3.005816 4.060030 16 17 18 16 H 0.000000 17 C 3.932784 0.000000 18 N 4.615448 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 1.237424 3 1 0 -0.362349 -1.423570 1.233430 4 1 0 1.417659 -1.590759 1.216151 5 1 0 0.656366 -0.250269 2.119939 6 6 0 -0.468376 1.001808 0.000001 7 1 0 -0.353917 1.628535 -0.888772 8 1 0 -0.353917 1.628534 0.888775 9 6 0 1.974815 0.739319 0.000001 10 1 0 2.791557 0.017939 0.000000 11 1 0 2.026859 1.360041 -0.894943 12 1 0 2.026859 1.360039 0.894947 13 6 0 0.585996 -0.886909 -1.237426 14 1 0 -0.362348 -1.423567 -1.233434 15 1 0 0.656367 -0.250264 -2.119939 16 1 0 1.417660 -1.590756 -1.216154 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765807 1.7564337 1.7396885 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058622235 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12 _N(CH3)3(CH2CN)_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000160 -0.000000493 0.000000236 2 6 -0.000000040 -0.000000217 -0.000000385 3 1 -0.000000385 0.000000016 -0.000000335 4 1 -0.000000407 -0.000000461 0.000000064 5 1 -0.000000067 -0.000000086 0.000000041 6 6 0.000000223 0.000000357 -0.000000135 7 1 0.000000415 0.000000508 0.000000059 8 1 0.000000409 0.000000465 0.000000041 9 6 0.000000408 0.000000075 0.000000390 10 1 0.000000014 -0.000000568 0.000000502 11 1 0.000000360 -0.000000159 0.000000566 12 1 0.000000379 -0.000000173 0.000000551 13 6 -0.000000434 0.000000089 -0.000000026 14 1 -0.000000302 -0.000000051 -0.000000411 15 1 -0.000000033 -0.000000113 0.000000009 16 1 -0.000000307 -0.000000537 -0.000000026 17 6 -0.000000123 0.000000467 -0.000000387 18 7 0.000000052 0.000000880 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000056 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.53D-10 DEPred=-6.57D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.31D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00375 0.00532 0.04625 Eigenvalues --- 0.04940 0.05030 0.05116 0.05255 0.05485 Eigenvalues --- 0.05797 0.05811 0.05846 0.05880 0.05905 Eigenvalues --- 0.05948 0.05979 0.12659 0.14631 0.15015 Eigenvalues --- 0.15320 0.15950 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16160 0.16211 0.17730 Eigenvalues --- 0.21810 0.26032 0.30194 0.31467 0.31575 Eigenvalues --- 0.34230 0.34689 0.34768 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34792 0.34840 0.34841 Eigenvalues --- 0.34918 0.36690 1.33855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.30566450D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.97745 0.01258 0.00709 0.00264 0.00023 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R2 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R3 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R16 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A2 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A3 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A4 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A5 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A8 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A9 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A10 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A11 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A12 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A13 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A14 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A15 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A16 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A17 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A18 1.92625 0.00000 0.00000 0.00000 0.00000 1.92625 A19 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A20 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A21 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A22 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A25 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A26 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A27 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A28 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A29 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A30 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 1.06497 0.00000 0.00000 0.00000 0.00000 1.06497 D2 -3.12444 0.00000 0.00000 0.00000 0.00000 -3.12444 D3 -1.03550 0.00000 0.00000 0.00000 0.00000 -1.03550 D4 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D5 -1.05523 0.00000 0.00000 0.00000 0.00000 -1.05523 D6 1.03372 0.00000 0.00000 0.00000 0.00000 1.03371 D7 -1.05179 0.00000 0.00000 0.00000 0.00000 -1.05179 D8 1.04198 0.00000 0.00000 0.00000 0.00000 1.04198 D9 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D10 3.10825 0.00000 0.00000 0.00000 0.00000 3.10825 D11 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D12 -1.05600 0.00000 0.00000 0.00000 0.00000 -1.05600 D13 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D14 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D17 -3.10825 0.00000 0.00000 0.00000 0.00000 -3.10824 D18 1.05600 0.00000 0.00000 0.00000 0.00000 1.05600 D19 1.04937 0.00000 0.00000 0.00000 0.00000 1.04937 D20 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D21 -1.04023 0.00000 0.00000 0.00000 0.00000 -1.04023 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D24 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D25 -1.04937 0.00000 0.00000 0.00000 0.00000 -1.04937 D26 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D27 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D28 1.05179 0.00000 0.00000 0.00000 0.00000 1.05179 D29 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D30 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D31 -1.06497 0.00000 0.00000 0.00000 0.00000 -1.06497 D32 1.03550 0.00000 0.00000 0.00000 0.00000 1.03550 D33 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D34 -3.13419 0.00000 0.00000 0.00000 0.00000 -3.13419 D35 -1.03372 0.00000 0.00000 0.00000 0.00000 -1.03371 D36 1.05523 0.00000 0.00000 0.00000 0.00000 1.05523 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000002 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-6.202981D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5264 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,17) 1.4599 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1017 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5007 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.645 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.9651 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.1017 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.5007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0277 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2859 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8537 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2448 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2835 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0986 -DE/DX = 0.0 ! ! A13 A(1,6,7) 107.7731 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.7731 -DE/DX = 0.0 ! ! A15 A(1,6,17) 111.7229 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.7324 -DE/DX = 0.0 ! ! A17 A(7,6,17) 110.366 -DE/DX = 0.0 ! ! A18 A(8,6,17) 110.3661 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.4596 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.0681 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0681 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9427 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9427 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3227 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0277 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.8537 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.2859 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.2835 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2448 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.0986 -DE/DX = 0.0 ! ! A31 L(6,17,18,3,-1) 178.9921 -DE/DX = 0.0 ! ! A32 L(6,17,18,3,-2) 180.5675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 61.0185 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.0174 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -59.3298 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.5759 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -60.46 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) 59.2276 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.2631 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 59.701 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 179.3886 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.0894 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 60.9023 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -60.5042 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) 58.5936 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) -58.5935 -DE/DX = 0.0 ! ! D15 D(9,1,6,17) -180.0 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -60.9022 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) -178.0893 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 60.5042 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 60.1246 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 179.8499 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -59.6007 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) -180.0 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) -60.2747 -DE/DX = 0.0 ! ! D24 D(6,1,9,12) 60.2748 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.1246 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 59.6007 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.8498 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 60.2631 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -179.3886 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -59.701 -DE/DX = 0.0 ! ! D31 D(6,1,13,14) -61.0185 -DE/DX = 0.0 ! ! D32 D(6,1,13,15) 59.3298 -DE/DX = 0.0 ! ! D33 D(6,1,13,16) 179.0174 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -179.5758 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -59.2275 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 60.46 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006153 -0.022327 0.011942 2 6 0 -0.820876 -0.084566 1.286412 3 1 0 -1.502618 -0.932829 1.231176 4 1 0 -0.135401 -0.205679 2.124847 5 1 0 -1.381522 0.844751 1.391982 6 6 0 -0.926569 0.171957 -1.190119 7 1 0 -0.298977 0.245960 -2.082563 8 1 0 -1.457358 1.118371 -1.054590 9 6 0 0.936590 1.157692 0.072833 10 1 0 1.597988 1.027102 0.928962 11 1 0 1.521379 1.194255 -0.846739 12 1 0 0.354956 2.072723 0.188372 13 6 0 0.791918 -1.299208 -0.144819 14 1 0 0.104971 -2.143552 -0.195437 15 1 0 1.381494 -1.236158 -1.059981 16 1 0 1.449668 -1.399441 0.718220 17 6 0 -1.876410 -0.928227 -1.326762 18 7 0 -2.621638 -1.812137 -1.416378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513909 0.000000 3 H 2.134234 1.089667 0.000000 4 H 2.124780 1.089733 1.787926 0.000000 5 H 2.132598 1.090458 1.788942 1.786984 0.000000 6 C 1.526389 2.492023 2.723059 3.428929 2.706821 7 H 2.131825 3.425145 3.717413 4.234742 3.688213 8 H 2.131825 2.707851 3.071514 3.689105 2.462993 9 C 1.511594 2.470761 3.414934 2.686765 2.685466 10 H 2.124969 2.685978 3.680546 2.440190 3.020781 11 H 2.133251 3.416413 4.241082 3.679003 3.682508 12 H 2.133251 2.691127 3.683933 3.030099 2.443757 13 C 1.513909 2.474850 2.700462 2.684606 3.417917 14 H 2.134234 2.700462 2.466864 3.032631 3.695878 15 H 2.132597 3.417917 3.695878 3.675050 4.239878 16 H 2.124780 2.684606 3.032630 2.432306 3.675050 17 C 2.471972 2.941869 2.585108 3.932784 3.283281 18 N 3.476246 3.678630 3.005815 4.615448 4.060028 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.093529 1.777548 0.000000 9 C 2.457251 2.646434 2.646434 0.000000 10 H 3.405167 3.643891 3.643891 1.089705 0.000000 11 H 2.674968 2.395876 2.986944 1.090380 1.785196 12 H 2.674968 2.986944 2.395876 1.090380 1.785196 13 C 2.492023 2.707850 3.425145 2.470761 2.685978 14 H 2.723059 3.071513 3.717413 3.414934 3.680546 15 H 2.706821 2.462993 3.688213 2.685466 3.020780 16 H 3.428929 3.689105 4.234742 2.686765 2.440190 17 C 1.459888 2.106714 2.106715 3.771325 4.580725 18 N 2.619367 3.174008 3.174007 4.868123 5.600638 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 C 2.691127 3.416413 0.000000 14 H 3.683933 4.241082 1.089667 0.000000 15 H 2.443757 3.682507 1.090458 1.788942 0.000000 16 H 3.030099 3.679003 1.089733 1.787926 1.786984 17 C 4.034888 4.034888 2.941869 2.585108 3.283281 18 N 5.150483 5.150483 3.678631 3.005816 4.060030 16 17 18 16 H 0.000000 17 C 3.932784 0.000000 18 N 4.615448 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 1.237424 3 1 0 -0.362349 -1.423570 1.233430 4 1 0 1.417659 -1.590759 1.216151 5 1 0 0.656366 -0.250269 2.119939 6 6 0 -0.468376 1.001808 0.000001 7 1 0 -0.353917 1.628535 -0.888772 8 1 0 -0.353917 1.628534 0.888775 9 6 0 1.974815 0.739319 0.000001 10 1 0 2.791557 0.017939 0.000000 11 1 0 2.026859 1.360041 -0.894943 12 1 0 2.026859 1.360039 0.894947 13 6 0 0.585996 -0.886909 -1.237426 14 1 0 -0.362348 -1.423567 -1.233434 15 1 0 0.656367 -0.250264 -2.119939 16 1 0 1.417660 -1.590756 -1.216154 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765807 1.7564337 1.7396885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853250 0.229814 -0.027984 -0.028147 -0.029743 0.221242 2 C 0.229814 4.953241 0.387882 0.389953 0.388589 -0.042348 3 H -0.027984 0.387882 0.469173 -0.020524 -0.021642 -0.006126 4 H -0.028147 0.389953 -0.020524 0.490777 -0.022774 0.003877 5 H -0.029743 0.388589 -0.021642 -0.022774 0.497749 -0.001305 6 C 0.221242 -0.042348 -0.006126 0.003877 -0.001305 5.056411 7 H -0.031022 0.003578 0.000103 -0.000144 0.000016 0.386243 8 H -0.031022 -0.002918 -0.000257 -0.000047 0.003119 0.386243 9 C 0.234965 -0.043510 0.003515 -0.002941 -0.002727 -0.045880 10 H -0.028042 -0.003011 -0.000007 0.002966 -0.000379 0.003615 11 H -0.028731 0.003738 -0.000174 0.000032 0.000011 -0.003098 12 H -0.028731 -0.002932 0.000025 -0.000404 0.003106 -0.003098 13 C 0.229814 -0.044244 -0.002683 -0.003285 0.003663 -0.042348 14 H -0.027984 -0.002683 0.002661 -0.000364 0.000029 -0.006126 15 H -0.029743 0.003663 0.000029 0.000030 -0.000188 -0.001305 16 H -0.028147 -0.003285 -0.000364 0.003275 0.000030 0.003877 17 C -0.037546 -0.005725 0.009685 0.000176 -0.001204 0.258834 18 N -0.001096 -0.001584 0.002227 0.000025 -0.000019 -0.080165 7 8 9 10 11 12 1 N -0.031022 -0.031022 0.234965 -0.028042 -0.028731 -0.028731 2 C 0.003578 -0.002918 -0.043510 -0.003011 0.003738 -0.002932 3 H 0.000103 -0.000257 0.003515 -0.000007 -0.000174 0.000025 4 H -0.000144 -0.000047 -0.002941 0.002966 0.000032 -0.000404 5 H 0.000016 0.003119 -0.002727 -0.000379 0.000011 0.003106 6 C 0.386243 0.386243 -0.045880 0.003615 -0.003098 -0.003098 7 H 0.471656 -0.020931 -0.002246 -0.000018 0.003455 -0.000471 8 H -0.020931 0.471655 -0.002246 -0.000018 -0.000471 0.003455 9 C -0.002246 -0.002246 4.926306 0.391931 0.389359 0.389359 10 H -0.000018 -0.000018 0.391931 0.488265 -0.022245 -0.022245 11 H 0.003455 -0.000471 0.389359 -0.022245 0.495960 -0.023096 12 H -0.000471 0.003455 0.389359 -0.022245 -0.023096 0.495960 13 C -0.002918 0.003578 -0.043510 -0.003011 -0.002932 0.003738 14 H -0.000257 0.000103 0.003515 -0.000007 0.000025 -0.000174 15 H 0.003119 0.000016 -0.002727 -0.000379 0.003106 0.000011 16 H -0.000047 -0.000144 -0.002941 0.002966 -0.000404 0.000032 17 C -0.029257 -0.029257 0.004182 -0.000216 0.000126 0.000126 18 N -0.000374 -0.000374 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229814 -0.027984 -0.029743 -0.028147 -0.037546 -0.001096 2 C -0.044244 -0.002683 0.003663 -0.003285 -0.005725 -0.001584 3 H -0.002683 0.002661 0.000029 -0.000364 0.009685 0.002227 4 H -0.003285 -0.000364 0.000030 0.003275 0.000176 0.000025 5 H 0.003663 0.000029 -0.000188 0.000030 -0.001204 -0.000019 6 C -0.042348 -0.006126 -0.001305 0.003877 0.258834 -0.080165 7 H -0.002918 -0.000257 0.003119 -0.000047 -0.029257 -0.000374 8 H 0.003578 0.000103 0.000016 -0.000144 -0.029257 -0.000374 9 C -0.043510 0.003515 -0.002727 -0.002941 0.004182 -0.000043 10 H -0.003011 -0.000007 -0.000379 0.002966 -0.000216 0.000000 11 H -0.002932 0.000025 0.003106 -0.000404 0.000126 0.000001 12 H 0.003738 -0.000174 0.000011 0.000032 0.000126 0.000001 13 C 4.953241 0.387882 0.388589 0.389953 -0.005725 -0.001584 14 H 0.387882 0.469173 -0.021642 -0.020524 0.009685 0.002227 15 H 0.388589 -0.021642 0.497749 -0.022774 -0.001204 -0.000019 16 H 0.389953 -0.020524 -0.022774 0.490777 0.000176 0.000025 17 C -0.005725 0.009685 -0.001204 0.000176 4.680690 0.792323 18 N -0.001584 0.002227 -0.000019 0.000025 0.792323 6.682903 Mulliken charges: 1 1 N -0.411144 2 C -0.208218 3 H 0.204461 4 H 0.187521 5 H 0.183668 6 C -0.088546 7 H 0.219515 8 H 0.219515 9 C -0.194360 10 H 0.189832 11 H 0.185335 12 H 0.185335 13 C -0.208218 14 H 0.204461 15 H 0.183668 16 H 0.187521 17 C 0.354132 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.367430 6 C 0.350483 9 C 0.366143 13 C 0.367430 17 C 0.354132 18 N -0.394474 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= 0.0000 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058622235D+02 E-N=-1.330070698094D+03 KE= 3.033943383835D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KYH1 2|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||kyh12_N(CH3)3(CH2CN)_optimsation||1,1| N,-0.0061529612,-0.0223265468,0.0119423305|C,-0.8208759161,-0.08456553 48,1.2864115866|H,-1.5026184705,-0.9328288256,1.2311756304|H,-0.135400 8084,-0.2056787495,2.1248469912|H,-1.3815217436,0.844750726,1.39198212 92|C,-0.9265690545,0.1719565595,-1.1901186272|H,-0.2989772601,0.245960 4751,-2.082563372|H,-1.4573576409,1.118371456,-1.0545900061|C,0.936589 7212,1.1576919629,0.0728331424|H,1.5979875481,1.0271023828,0.928962172 4|H,1.5213793443,1.1942550707,-0.8467393673|H,0.3549557133,2.072723132 6,0.1883718923|C,0.7919182292,-1.2992084356,-0.1448189272|H,0.10497145 41,-2.1435522522,-0.1954368325|H,1.3814943419,-1.236157964,-1.05998133 5|H,1.4496682062,-1.3994413586,0.7182203506|C,-1.8764099723,-0.9282266 498,-1.3267618701|N,-2.6216380815,-1.8121374082,-1.4163776076||Version =EM64W-G09RevD.01|State=1-A|HF=-306.3937638|RMSD=3.960e-010|RMSF=3.503 e-007|Dipole=1.6638241,1.3637758,0.7174967|Quadrupole=-1.2186242,-0.35 30455,1.5716697,-2.4486613,-0.7862364,-1.3366597|PG=C01 [X(C5H11N2)]|| @ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 9 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:58:47 2015.