Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4652. 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 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [n(ch3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.62295 0.57377 0. C 1.11296 1.26673 -1.20025 H 0.75471 2.27497 -1.20123 H 2.18296 1.26841 -1.19927 H 0.75788 0.7612 -2.0739 C 1.11293 -0.81216 0. H 2.18293 -0.81218 -0.0004 H 0.75659 -1.31645 0.87385 H 0.75594 -1.31668 -0.87345 C 1.11296 1.26673 1.20025 H 0.75654 2.27562 1.20011 H 0.75605 0.76249 2.0739 H 2.18296 1.26647 1.20039 C -0.84705 0.57379 0. H -1.20372 0.06959 -0.87377 H -1.20372 0.06919 0.87354 H -1.2037 1.5826 0.00023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9774 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9774 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0226 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0227 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9774 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9774 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9774 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0226 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9774 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9838 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9838 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0162 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9838 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0162 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9838 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0162 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9838 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9838 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9871 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9871 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0129 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0129 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9871 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9871 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9871 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0129 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9871 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622951 0.573770 0.000000 2 6 0 1.112959 1.266729 -1.200250 3 1 0 0.754708 2.274972 -1.201229 4 1 0 2.182958 1.268410 -1.199272 5 1 0 0.757885 0.761202 -2.073900 6 6 0 1.112934 -0.812165 0.000000 7 1 0 2.182934 -0.812177 -0.000399 8 1 0 0.756586 -1.316448 0.873851 9 1 0 0.755936 -1.316678 -0.873452 10 6 0 1.112959 1.266729 1.200250 11 1 0 0.756538 2.275621 1.200108 12 1 0 0.756054 0.762494 2.073901 13 1 0 2.182959 1.266469 1.200393 14 6 0 -0.847049 0.573789 0.000000 15 1 0 -1.203722 0.069587 -0.873765 16 1 0 -1.203722 0.069194 0.873538 17 1 0 -1.203704 1.582599 0.000227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331920 2.629067 2.627281 7 H 2.086720 2.627992 3.607259 2.401279 2.967439 8 H 2.086720 3.331921 4.147802 3.607473 3.606365 9 H 2.086720 2.628356 3.606577 2.970729 2.399722 10 C 1.470000 2.400500 2.629068 2.627281 3.331921 11 H 2.086720 2.628044 2.401337 2.967520 3.607298 12 H 2.086720 3.331922 3.607502 3.606338 4.147802 13 H 2.086720 2.628305 2.970651 2.399666 3.606540 14 C 1.470000 2.400500 2.627281 3.331920 2.629068 15 H 2.086720 2.628070 2.967559 3.607316 2.401365 16 H 2.086720 3.331921 3.606323 4.147802 3.607515 17 H 2.086720 2.628278 2.399637 3.606520 2.970610 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628356 2.627992 3.331921 0.000000 11 H 3.331921 3.606982 3.606855 4.147802 1.070000 12 H 2.628304 2.969562 2.400442 3.606917 1.070000 13 H 2.628044 2.400556 2.968607 3.606921 1.070000 14 C 2.400500 3.331921 2.628356 2.627993 2.400500 15 H 2.628278 3.606898 2.969522 2.400414 3.331921 16 H 2.628071 3.606940 2.400585 2.968648 2.628277 17 H 3.331922 4.147803 3.606997 3.606842 2.628071 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628304 2.628044 3.331921 0.000000 15 H 3.606959 3.606879 4.147803 1.070000 0.000000 16 H 2.969442 2.400470 3.606925 1.070000 1.747303 17 H 2.400529 2.968728 3.606913 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.834296 -0.162694 -1.199325 3 1 0 1.606909 0.577554 -1.199447 4 1 0 1.274670 -1.137870 -1.197859 5 1 0 0.228584 -0.046191 -2.073648 6 6 0 -1.063049 -1.015296 -0.001179 7 1 0 -0.624217 -1.991168 -0.001091 8 1 0 -1.670087 -0.897122 0.871998 9 1 0 -1.668625 -0.896623 -0.875304 10 6 0 0.831633 -0.162694 1.201174 11 1 0 1.605587 0.576152 1.201890 12 1 0 0.224410 -0.043991 2.074151 13 1 0 1.270238 -1.138668 1.201803 14 6 0 -0.602880 1.340685 -0.000669 15 1 0 -1.208038 1.459189 -0.875106 16 1 0 -1.210336 1.459028 0.872196 17 1 0 0.170904 2.079710 0.000417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474550 4.8474545 4.8474529 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374629275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174462636 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0073 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94124 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71395 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05373 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00774 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00507 0.00507 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29299 0.29300 0.29549 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39333 0.44903 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55885 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68384 0.71205 Alpha virt. eigenvalues -- 0.73304 0.73304 0.73306 0.73879 0.74024 Alpha virt. eigenvalues -- 0.74024 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30449 1.30451 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31208 1.61250 1.64394 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72188 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96088 1.96089 2.10461 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44541 2.45869 2.45869 2.45870 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08736 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27591 3.38647 3.38648 4.02691 Alpha virt. eigenvalues -- 4.34126 4.34672 4.34672 4.34673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722843 0.253294 -0.029901 -0.029901 -0.029904 0.253283 2 C 0.253294 4.926765 0.394206 0.394201 0.394204 -0.051579 3 H -0.029901 0.394206 0.498109 -0.023459 -0.023458 0.004621 4 H -0.029901 0.394201 -0.023459 0.498111 -0.023455 -0.003626 5 H -0.029904 0.394204 -0.023458 -0.023455 0.498095 -0.003626 6 C 0.253283 -0.051579 0.004621 -0.003626 -0.003626 4.926718 7 H -0.029908 -0.003615 0.000028 0.003413 -0.000499 0.394200 8 H -0.029902 0.004621 -0.000246 0.000027 0.000029 0.394205 9 H -0.029899 -0.003637 0.000028 -0.000494 0.003423 0.394205 10 C 0.253296 -0.051604 -0.003625 -0.003626 0.004622 -0.051580 11 H -0.029904 -0.003614 0.003415 -0.000499 0.000028 0.004622 12 H -0.029904 0.004622 0.000026 0.000029 -0.000246 -0.003630 13 H -0.029898 -0.003637 -0.000494 0.003425 0.000027 -0.003623 14 C 0.253309 -0.051612 -0.003626 0.004622 -0.003625 -0.051602 15 H -0.029903 -0.003615 -0.000499 0.000028 0.003413 -0.003628 16 H -0.029900 0.004622 0.000029 -0.000246 0.000026 -0.003621 17 H -0.029897 -0.003637 0.003425 0.000027 -0.000494 0.004621 7 8 9 10 11 12 1 N -0.029908 -0.029902 -0.029899 0.253296 -0.029904 -0.029904 2 C -0.003615 0.004621 -0.003637 -0.051604 -0.003614 0.004622 3 H 0.000028 -0.000246 0.000028 -0.003625 0.003415 0.000026 4 H 0.003413 0.000027 -0.000494 -0.003626 -0.000499 0.000029 5 H -0.000499 0.000029 0.003423 0.004622 0.000028 -0.000246 6 C 0.394200 0.394205 0.394205 -0.051580 0.004622 -0.003630 7 H 0.498104 -0.023458 -0.023458 -0.003628 0.000027 -0.000495 8 H -0.023458 0.498116 -0.023460 -0.003624 0.000028 0.003419 9 H -0.023458 -0.023460 0.498116 0.004621 -0.000246 0.000028 10 C -0.003628 -0.003624 0.004621 4.926768 0.394206 0.394203 11 H 0.000027 0.000028 -0.000246 0.394206 0.498108 -0.023458 12 H -0.000495 0.003419 0.000028 0.394203 -0.023458 0.498094 13 H 0.003418 -0.000497 0.000028 0.394201 -0.023459 -0.023454 14 C 0.004622 -0.003628 -0.003624 -0.051612 -0.003628 -0.003623 15 H 0.000027 -0.000495 0.003420 0.004622 0.000027 0.000028 16 H 0.000027 0.003419 -0.000497 -0.003630 -0.000496 0.003419 17 H -0.000246 0.000027 0.000028 -0.003623 0.003419 -0.000497 13 14 15 16 17 1 N -0.029898 0.253309 -0.029903 -0.029900 -0.029897 2 C -0.003637 -0.051612 -0.003615 0.004622 -0.003637 3 H -0.000494 -0.003626 -0.000499 0.000029 0.003425 4 H 0.003425 0.004622 0.000028 -0.000246 0.000027 5 H 0.000027 -0.003625 0.003413 0.000026 -0.000494 6 C -0.003623 -0.051602 -0.003628 -0.003621 0.004621 7 H 0.003418 0.004622 0.000027 0.000027 -0.000246 8 H -0.000497 -0.003628 -0.000495 0.003419 0.000027 9 H 0.000028 -0.003624 0.003420 -0.000497 0.000028 10 C 0.394201 -0.051612 0.004622 -0.003630 -0.003623 11 H -0.023459 -0.003628 0.000027 -0.000496 0.003419 12 H -0.023454 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498109 0.004621 -0.000246 0.000028 0.000028 14 C 0.004621 4.926783 0.394203 0.394203 0.394206 15 H -0.000246 0.394203 0.498111 -0.023461 -0.023456 16 H 0.000028 0.394203 -0.023461 0.498110 -0.023455 17 H 0.000028 0.394206 -0.023456 -0.023455 0.498091 Mulliken charges: 1 1 N -0.377204 2 C -0.199984 3 H 0.181421 4 H 0.181424 5 H 0.181440 6 C -0.199961 7 H 0.181440 8 H 0.181419 9 H 0.181418 10 C -0.199988 11 H 0.181424 12 H 0.181440 13 H 0.181423 14 C -0.199987 15 H 0.181423 16 H 0.181421 17 H 0.181431 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377204 2 C 0.344300 6 C 0.344316 10 C 0.344299 14 C 0.344289 Electronic spatial extent (au): = 429.7056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9620 ZZ= -25.9619 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1148 YYY= 0.5849 ZZZ= 0.0038 XYY= -0.9150 XXY= -0.3823 XXZ= -0.0033 XZZ= 1.0300 YZZ= -0.2023 YYZ= -0.0005 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7811 YYYY= -163.5738 ZZZZ= -164.1856 XXXY= 3.1412 XXXZ= -0.0164 YYYX= -1.4792 YYYZ= -0.0069 ZZZX= 0.0094 ZZZY= 0.0002 XXYY= -52.7136 XXZZ= -52.1017 YYZZ= -60.3073 XXYZ= 0.0066 YYXZ= 0.0070 ZZXY= -1.6618 N-N= 2.181374629275D+02 E-N=-9.219251700040D+02 KE= 2.126138946631D+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 -0.000000433 0.000004966 -0.000002524 2 6 0.003405242 0.004787209 -0.008247716 3 1 -0.004994829 0.013833098 0.000080489 4 1 0.014707457 -0.000057748 0.000120993 5 1 -0.004963125 -0.007049377 -0.011944858 6 6 0.003323846 -0.009574748 0.000003747 7 1 0.014718154 0.000137017 -0.000005215 8 1 -0.004929418 -0.006804763 0.012063297 9 1 -0.004939095 -0.006805619 -0.012056105 10 6 0.003399637 0.004791072 0.008245112 11 1 -0.004977826 0.013842625 -0.000088885 12 1 -0.004980104 -0.007037006 0.011944980 13 1 0.014706531 -0.000076256 -0.000110061 14 6 -0.010137110 -0.000078369 -0.000001291 15 1 -0.004784452 -0.006911871 -0.012059096 16 1 -0.004784684 -0.006918104 0.012053951 17 1 -0.004769789 0.013917874 0.000003180 ------------------------------------------------------------------- Cartesian Forces: Max 0.014718154 RMS 0.007678976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024476036 RMS 0.007802096 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.31994742D-02 EMin= 7.65814465D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03579695 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02447 0.00000 0.06602 0.06602 2.84392 R2 2.77790 0.02445 0.00000 0.06599 0.06599 2.84388 R3 2.77790 0.02447 0.00000 0.06603 0.06603 2.84392 R4 2.77790 0.02448 0.00000 0.06604 0.06604 2.84394 R5 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R6 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R7 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R8 2.02201 0.01472 0.00000 0.03818 0.03818 2.06019 R9 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R10 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R11 2.02201 0.01471 0.00000 0.03816 0.03816 2.06017 R12 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R13 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R15 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R16 2.02201 0.01471 0.00000 0.03816 0.03816 2.06017 A1 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91045 A2 1.91063 0.00004 0.00000 0.00027 0.00027 1.91091 A3 1.91063 -0.00002 0.00000 -0.00009 -0.00009 1.91054 A4 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91045 A5 1.91063 0.00004 0.00000 0.00027 0.00027 1.91090 A6 1.91063 -0.00002 0.00000 -0.00009 -0.00009 1.91054 A7 1.91063 -0.00011 0.00000 -0.00062 -0.00062 1.91002 A8 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90990 A9 1.91063 -0.00016 0.00000 -0.00096 -0.00096 1.90968 A10 1.91063 0.00014 0.00000 0.00088 0.00088 1.91152 A11 1.91063 0.00012 0.00000 0.00067 0.00067 1.91130 A12 1.91063 0.00014 0.00000 0.00076 0.00076 1.91139 A13 1.91063 -0.00015 0.00000 -0.00095 -0.00095 1.90969 A14 1.91063 -0.00013 0.00000 -0.00071 -0.00071 1.90992 A15 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90990 A16 1.91063 0.00013 0.00000 0.00066 0.00066 1.91129 A17 1.91063 0.00013 0.00000 0.00066 0.00066 1.91130 A18 1.91063 0.00016 0.00000 0.00107 0.00107 1.91170 A19 1.91063 -0.00011 0.00000 -0.00059 -0.00059 1.91004 A20 1.91063 -0.00016 0.00000 -0.00096 -0.00096 1.90967 A21 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A22 1.91063 0.00012 0.00000 0.00066 0.00066 1.91129 A23 1.91063 0.00014 0.00000 0.00088 0.00088 1.91151 A24 1.91063 0.00014 0.00000 0.00075 0.00075 1.91138 A25 1.91063 -0.00011 0.00000 -0.00061 -0.00061 1.91002 A26 1.91063 -0.00011 0.00000 -0.00060 -0.00060 1.91003 A27 1.91063 -0.00016 0.00000 -0.00104 -0.00104 1.90959 A28 1.91063 0.00014 0.00000 0.00103 0.00103 1.91166 A29 1.91063 0.00012 0.00000 0.00061 0.00061 1.91124 A30 1.91063 0.00012 0.00000 0.00062 0.00062 1.91125 D1 3.13965 0.00001 0.00000 0.00005 0.00005 3.13970 D2 -1.04914 0.00003 0.00000 0.00030 0.00030 -1.04884 D3 1.04526 0.00002 0.00000 0.00019 0.00019 1.04545 D4 -1.04914 -0.00001 0.00000 -0.00012 -0.00012 -1.04926 D5 1.04526 0.00001 0.00000 0.00014 0.00014 1.04539 D6 3.13965 0.00000 0.00000 0.00003 0.00003 3.13968 D7 1.04526 -0.00002 0.00000 -0.00012 -0.00012 1.04514 D8 3.13965 0.00000 0.00000 0.00014 0.00014 3.13979 D9 -1.04914 -0.00001 0.00000 0.00003 0.00003 -1.04911 D10 1.04680 0.00001 0.00000 0.00005 0.00005 1.04685 D11 3.14120 0.00000 0.00000 -0.00016 -0.00016 3.14104 D12 -1.04759 0.00003 0.00000 0.00026 0.00026 -1.04733 D13 -1.04759 -0.00001 0.00000 -0.00006 -0.00006 -1.04766 D14 1.04680 -0.00003 0.00000 -0.00027 -0.00027 1.04653 D15 3.14120 0.00000 0.00000 0.00015 0.00015 3.14135 D16 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D17 -1.04759 -0.00002 0.00000 -0.00022 -0.00021 -1.04781 D18 1.04680 0.00002 0.00000 0.00021 0.00021 1.04701 D19 1.04692 0.00002 0.00000 0.00042 0.00042 1.04734 D20 3.14131 0.00001 0.00000 0.00028 0.00028 3.14159 D21 -1.04748 0.00000 0.00000 0.00016 0.00016 -1.04732 D22 3.14131 0.00000 0.00000 0.00026 0.00026 3.14157 D23 -1.04748 -0.00001 0.00000 0.00011 0.00011 -1.04737 D24 1.04691 -0.00002 0.00000 -0.00001 -0.00001 1.04691 D25 -1.04748 0.00003 0.00000 0.00042 0.00042 -1.04706 D26 1.04692 0.00002 0.00000 0.00027 0.00027 1.04719 D27 3.14131 0.00001 0.00000 0.00015 0.00015 3.14146 D28 1.04697 -0.00003 0.00000 -0.00039 -0.00039 1.04658 D29 3.14137 0.00000 0.00000 0.00012 0.00012 3.14149 D30 -1.04742 -0.00002 0.00000 -0.00013 -0.00013 -1.04755 D31 -1.04742 -0.00002 0.00000 -0.00028 -0.00028 -1.04770 D32 1.04697 0.00002 0.00000 0.00023 0.00023 1.04721 D33 3.14137 0.00000 0.00000 -0.00002 -0.00002 3.14135 D34 3.14137 0.00000 0.00000 -0.00017 -0.00016 3.14120 D35 -1.04742 0.00003 0.00000 0.00035 0.00035 -1.04707 D36 1.04697 0.00002 0.00000 0.00010 0.00010 1.04707 Item Value Threshold Converged? Maximum Force 0.024476 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.084033 0.001800 NO RMS Displacement 0.035789 0.001200 NO Predicted change in Energy=-6.830222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622915 0.573771 -0.000001 2 6 0 1.124530 1.283019 -1.228899 3 1 0 0.759165 2.310160 -1.229476 4 1 0 2.214717 1.284142 -1.227353 5 1 0 0.762138 0.767174 -2.118369 6 6 0 1.124768 -0.845004 0.000021 7 1 0 2.214971 -0.843808 -0.000380 8 1 0 0.761588 -1.358133 0.890689 9 1 0 0.760929 -1.358373 -0.890236 10 6 0 1.124504 1.283045 1.228894 11 1 0 0.760763 2.310767 1.228477 12 1 0 0.760483 0.768351 2.118365 13 1 0 2.214691 1.282448 1.228359 14 6 0 -0.882034 0.573945 -0.000017 15 1 0 -1.244846 0.060400 -0.890594 16 1 0 -1.244875 0.059983 0.890305 17 1 0 -1.244244 1.602209 0.000215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504938 0.000000 3 H 2.131952 1.090189 0.000000 4 H 2.131865 1.090189 1.780828 0.000000 5 H 2.131729 1.090220 1.780715 1.780772 0.000000 6 C 1.504918 2.457381 3.405934 2.688438 2.686669 7 H 2.131707 2.687325 3.684775 2.456346 3.031809 8 H 2.131857 3.405886 4.236919 3.685011 3.683932 9 H 2.131841 2.687721 3.684185 3.034803 2.454844 10 C 1.504940 2.457793 2.689242 2.687324 3.406112 11 H 2.131974 2.688362 2.457954 3.032992 3.685656 12 H 2.131728 3.406111 3.685813 3.684381 4.236735 13 H 2.131864 2.688228 3.035737 2.455713 3.684563 14 C 1.504949 2.457485 2.686921 3.405965 2.688504 15 H 2.131956 2.687599 3.031885 3.685041 2.456613 16 H 2.131962 3.406012 3.684148 4.236958 3.685151 17 H 2.131659 2.687693 2.454991 3.684087 3.035004 6 7 8 9 10 6 C 0.000000 7 H 1.090204 0.000000 8 H 1.090179 1.780690 0.000000 9 H 1.090176 1.780691 1.780925 0.000000 10 C 2.457381 2.687701 2.687362 3.405875 0.000000 11 H 3.405950 3.684584 3.684417 4.236925 1.090193 12 H 2.687564 3.033756 2.455428 3.684377 1.090220 13 H 2.687527 2.455762 3.032854 3.684536 1.090187 14 C 2.457777 3.406092 2.688452 2.688060 2.457486 15 H 2.688498 3.685161 3.034960 2.456837 3.406011 16 H 2.688273 3.685199 2.457020 3.034025 2.687839 17 H 3.406034 4.236646 3.685096 3.684924 2.687468 11 12 13 14 15 11 H 0.000000 12 H 1.780715 0.000000 13 H 1.780828 1.780767 0.000000 14 C 2.687848 2.687601 3.405964 0.000000 15 H 3.684709 3.684613 4.236952 1.090178 0.000000 16 H 3.033640 2.455886 3.684739 1.090176 1.780899 17 H 2.455755 3.033283 3.684402 1.090194 1.780651 16 17 16 H 0.000000 17 H 1.780653 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000007 0.000027 -0.000005 2 6 0 1.182409 -0.339992 0.866684 3 1 0 1.354674 0.467635 1.578424 4 1 0 0.981729 -1.265261 1.407163 5 1 0 2.065716 -0.468163 0.240647 6 6 0 -0.236667 -1.113304 -0.984514 7 1 0 -0.435439 -2.038959 -0.443962 8 1 0 -1.093612 -0.866745 -1.611687 9 1 0 0.647927 -1.239211 -1.609115 10 6 0 -1.220888 0.174682 0.862408 11 1 0 -1.049018 0.981245 1.575455 12 1 0 -2.076669 0.420947 0.233462 13 1 0 -1.419710 -0.751855 1.401395 14 6 0 0.275141 1.278593 -0.744613 15 1 0 1.159841 1.151661 -1.368858 16 1 0 -0.581613 1.524388 -1.372341 17 1 0 0.446153 2.084254 -0.030338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319872 4.6319713 4.6306240 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3612284297 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.705693 0.107855 0.699061 0.040966 Ang= 90.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181102216 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0101 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 0.000030037 -0.000083345 -0.000030482 2 6 0.001552721 0.002259097 -0.003914287 3 1 -0.000624446 -0.000057677 0.001111788 4 1 0.000143269 -0.000615602 0.001117126 5 1 -0.000641061 -0.000934068 0.000638193 6 6 0.001670030 -0.004538455 0.000035480 7 1 0.000106370 0.001258683 -0.000011827 8 1 -0.000677899 0.001039297 0.000452492 9 1 -0.000660835 0.001002744 -0.000476364 10 6 0.001526664 0.002264391 0.003948858 11 1 -0.000633547 -0.000054679 -0.001120318 12 1 -0.000610818 -0.000923193 -0.000634033 13 1 0.000152621 -0.000609134 -0.001121128 14 6 -0.004836470 0.000016167 0.000026647 15 1 0.001159546 -0.000273839 -0.000485217 16 1 0.001199060 -0.000295555 0.000472469 17 1 0.001144759 0.000545169 -0.000009397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836470 RMS 0.001485900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382308 RMS 0.000773939 Search for a local minimum. Step number 2 out of a maximum of 92 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= -6.64D-03 DEPred=-6.83D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6063D-01 Trust test= 9.72D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05171 Eigenvalues --- 0.05172 0.05173 0.06071 0.06071 0.06071 Eigenvalues --- 0.06072 0.06074 0.06074 0.06074 0.06074 Eigenvalues --- 0.14611 0.14617 0.15697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35283 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38516 RFO step: Lambda=-2.87226679D-04 EMin= 7.65813069D-03 Quartic linear search produced a step of 0.03731. Iteration 1 RMS(Cart)= 0.00512970 RMS(Int)= 0.00004355 Iteration 2 RMS(Cart)= 0.00004587 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84392 0.00131 0.00246 0.00287 0.00534 2.84926 R2 2.84388 0.00131 0.00246 0.00289 0.00536 2.84924 R3 2.84392 0.00134 0.00246 0.00297 0.00544 2.84936 R4 2.84394 0.00133 0.00246 0.00295 0.00542 2.84936 R5 2.06016 0.00015 0.00142 -0.00010 0.00132 2.06148 R6 2.06016 0.00015 0.00142 -0.00012 0.00130 2.06146 R7 2.06022 0.00013 0.00143 -0.00016 0.00126 2.06148 R8 2.06019 0.00011 0.00142 -0.00024 0.00119 2.06137 R9 2.06014 0.00011 0.00142 -0.00023 0.00119 2.06133 R10 2.06013 0.00014 0.00142 -0.00014 0.00128 2.06141 R11 2.06017 0.00016 0.00142 -0.00009 0.00133 2.06150 R12 2.06022 0.00012 0.00143 -0.00019 0.00124 2.06146 R13 2.06016 0.00015 0.00142 -0.00010 0.00132 2.06148 R14 2.06014 0.00014 0.00142 -0.00014 0.00128 2.06142 R15 2.06013 0.00012 0.00142 -0.00019 0.00124 2.06137 R16 2.06017 0.00014 0.00142 -0.00015 0.00127 2.06144 A1 1.91045 0.00002 -0.00001 0.00027 0.00026 1.91072 A2 1.91091 -0.00004 0.00001 -0.00033 -0.00032 1.91059 A3 1.91054 0.00002 0.00000 0.00014 0.00013 1.91068 A4 1.91045 0.00003 -0.00001 0.00024 0.00024 1.91069 A5 1.91090 -0.00004 0.00001 -0.00029 -0.00028 1.91062 A6 1.91054 0.00001 0.00000 -0.00004 -0.00004 1.91050 A7 1.91002 -0.00130 -0.00002 -0.00838 -0.00844 1.90157 A8 1.90990 -0.00133 -0.00003 -0.00864 -0.00871 1.90119 A9 1.90968 -0.00133 -0.00004 -0.00856 -0.00863 1.90105 A10 1.91152 0.00129 0.00003 0.00823 0.00822 1.91974 A11 1.91130 0.00133 0.00002 0.00875 0.00874 1.92004 A12 1.91139 0.00133 0.00003 0.00855 0.00854 1.91993 A13 1.90969 -0.00127 -0.00004 -0.00807 -0.00815 1.90154 A14 1.90992 -0.00138 -0.00003 -0.00899 -0.00905 1.90087 A15 1.90990 -0.00133 -0.00003 -0.00868 -0.00875 1.90115 A16 1.91129 0.00134 0.00002 0.00877 0.00875 1.92005 A17 1.91130 0.00131 0.00002 0.00856 0.00855 1.91985 A18 1.91170 0.00133 0.00004 0.00837 0.00836 1.92007 A19 1.91004 -0.00132 -0.00002 -0.00851 -0.00857 1.90147 A20 1.90967 -0.00130 -0.00004 -0.00833 -0.00841 1.90127 A21 1.90989 -0.00133 -0.00003 -0.00866 -0.00872 1.90117 A22 1.91129 0.00133 0.00002 0.00877 0.00876 1.92005 A23 1.91151 0.00130 0.00003 0.00823 0.00822 1.91973 A24 1.91138 0.00131 0.00003 0.00846 0.00844 1.91983 A25 1.91002 -0.00132 -0.00002 -0.00856 -0.00862 1.90140 A26 1.91003 -0.00137 -0.00002 -0.00889 -0.00895 1.90108 A27 1.90959 -0.00129 -0.00004 -0.00827 -0.00835 1.90124 A28 1.91166 0.00133 0.00004 0.00853 0.00853 1.92019 A29 1.91124 0.00130 0.00002 0.00845 0.00843 1.91968 A30 1.91125 0.00134 0.00002 0.00870 0.00868 1.91993 D1 3.13970 0.00000 0.00000 -0.00002 -0.00002 3.13968 D2 -1.04884 -0.00002 0.00001 -0.00035 -0.00034 -1.04917 D3 1.04545 -0.00002 0.00001 -0.00039 -0.00038 1.04507 D4 -1.04926 0.00002 0.00000 0.00024 0.00024 -1.04902 D5 1.04539 0.00000 0.00001 -0.00009 -0.00008 1.04531 D6 3.13968 0.00000 0.00000 -0.00012 -0.00012 3.13956 D7 1.04514 0.00002 0.00000 0.00009 0.00008 1.04522 D8 3.13979 0.00000 0.00001 -0.00024 -0.00024 3.13955 D9 -1.04911 0.00000 0.00000 -0.00028 -0.00028 -1.04939 D10 1.04685 -0.00001 0.00000 0.00013 0.00013 1.04698 D11 3.14104 0.00001 -0.00001 0.00044 0.00043 3.14147 D12 -1.04733 -0.00003 0.00001 -0.00012 -0.00011 -1.04743 D13 -1.04766 0.00001 0.00000 0.00021 0.00021 -1.04745 D14 1.04653 0.00003 -0.00001 0.00052 0.00051 1.04704 D15 3.14135 -0.00001 0.00001 -0.00003 -0.00003 3.14132 D16 3.14119 0.00001 0.00000 0.00028 0.00028 3.14147 D17 -1.04781 0.00002 -0.00001 0.00060 0.00059 -1.04722 D18 1.04701 -0.00001 0.00001 0.00004 0.00005 1.04706 D19 1.04734 -0.00001 0.00002 0.00060 0.00062 1.04795 D20 3.14159 0.00001 0.00001 0.00105 0.00106 -3.14054 D21 -1.04732 0.00001 0.00001 0.00102 0.00103 -1.04630 D22 3.14157 0.00001 0.00001 0.00088 0.00089 -3.14073 D23 -1.04737 0.00003 0.00000 0.00133 0.00133 -1.04603 D24 1.04691 0.00003 0.00000 0.00130 0.00130 1.04821 D25 -1.04706 -0.00002 0.00002 0.00065 0.00067 -1.04639 D26 1.04719 0.00000 0.00001 0.00110 0.00111 1.04830 D27 3.14146 0.00000 0.00001 0.00108 0.00108 -3.14064 D28 1.04658 0.00002 -0.00001 -0.00022 -0.00024 1.04634 D29 3.14149 0.00001 0.00000 -0.00045 -0.00044 3.14105 D30 -1.04755 0.00002 0.00000 -0.00028 -0.00029 -1.04784 D31 -1.04770 0.00000 -0.00001 -0.00046 -0.00047 -1.04817 D32 1.04721 -0.00001 0.00001 -0.00068 -0.00067 1.04653 D33 3.14135 0.00000 0.00000 -0.00052 -0.00052 3.14083 D34 3.14120 -0.00001 -0.00001 -0.00056 -0.00057 3.14064 D35 -1.04707 -0.00003 0.00001 -0.00078 -0.00077 -1.04784 D36 1.04707 -0.00002 0.00000 -0.00062 -0.00062 1.04645 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.012552 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-1.502321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622979 0.573710 -0.000059 2 6 0 1.125635 1.284462 -1.231121 3 1 0 0.755774 2.310708 -1.223567 4 1 0 2.216462 1.281053 -1.221130 5 1 0 0.758912 0.762005 -2.115763 6 6 0 1.125476 -0.847844 0.000073 7 1 0 2.216263 -0.837994 -0.000079 8 1 0 0.756879 -1.353032 0.893821 9 1 0 0.756826 -1.353542 -0.893419 10 6 0 1.125468 1.284611 1.231053 11 1 0 0.756449 2.311166 1.222695 12 1 0 0.757903 0.762989 2.115823 13 1 0 2.216306 1.280314 1.221717 14 6 0 -0.884836 0.573784 -0.000022 15 1 0 -1.238991 0.058692 -0.894013 16 1 0 -1.238607 0.057363 0.893323 17 1 0 -1.238734 1.605651 0.000668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507762 0.000000 3 H 2.128795 1.090887 0.000000 4 H 2.128505 1.090877 1.787122 0.000000 5 H 2.128411 1.090889 1.787317 1.787240 0.000000 6 C 1.507752 2.462229 3.407408 2.685850 2.683793 7 H 2.128723 2.685098 3.680255 2.445675 3.026547 8 H 2.128212 3.407013 4.231587 3.679919 3.678449 9 H 2.128451 2.684982 3.679093 3.029689 2.443290 10 C 1.507817 2.462174 2.686021 2.683930 3.407148 11 H 2.128778 2.685448 2.446263 3.027384 3.680381 12 H 2.128612 3.407227 3.680620 3.678456 4.231586 13 H 2.128548 2.684398 3.028908 2.442847 3.678507 14 C 1.507815 2.462247 2.684319 3.407254 2.685832 15 H 2.128692 2.684700 3.026428 3.679854 2.445187 16 H 2.128438 3.407151 3.679177 4.231528 3.679837 17 H 2.128586 2.685276 2.444160 3.679202 3.030117 6 7 8 9 10 6 C 0.000000 7 H 1.090832 0.000000 8 H 1.090809 1.787211 0.000000 9 H 1.090853 1.787121 1.787240 0.000000 10 C 2.462250 2.685325 2.684538 3.407217 0.000000 11 H 3.407393 3.680142 3.678927 4.231787 1.090899 12 H 2.684453 3.027706 2.443529 3.679027 1.090877 13 H 2.685401 2.445406 3.028523 3.679820 1.090886 14 C 2.462190 3.407335 2.684549 2.684734 2.462142 15 H 2.685499 3.679938 3.028666 2.444932 3.407265 16 H 2.684433 3.679125 2.443599 3.027351 2.684968 17 H 3.407216 4.231832 3.678858 3.679466 2.684467 11 12 13 14 15 11 H 0.000000 12 H 1.787325 0.000000 13 H 1.787132 1.787173 0.000000 14 C 2.684650 2.685366 3.407185 0.000000 15 H 3.679113 3.680046 4.231755 1.090856 0.000000 16 H 3.027930 2.445091 3.679657 1.090830 1.787337 17 H 2.443738 3.028287 3.678873 1.090868 1.787046 16 17 16 H 0.000000 17 H 1.787185 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000014 -0.000071 0.000007 2 6 0 1.065966 -0.895451 -0.579066 3 1 0 1.765620 -0.287242 -1.154046 4 1 0 1.589660 -1.395562 0.236805 5 1 0 0.593332 -1.634399 -1.227611 6 6 0 -0.975770 -0.829731 0.795548 7 1 0 -0.438969 -1.332172 1.601346 8 1 0 -1.742171 -0.173445 1.210015 9 1 0 -1.433433 -1.567656 0.135266 10 6 0 0.640047 1.025149 0.901538 11 1 0 1.343126 1.620687 0.317521 12 1 0 -0.138395 1.667058 1.316259 13 1 0 1.166328 0.509585 1.706058 14 6 0 -0.730273 0.700072 -1.118039 15 1 0 -1.188886 -0.048914 -1.765079 16 1 0 -1.499057 1.344447 -0.689480 17 1 0 -0.016880 1.297874 -1.686982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6247394 4.6247149 4.6245062 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2082126794 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713539 0.273809 -0.609360 0.211119 Ang= 88.95 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181269489 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0102 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 -0.000021530 0.000051122 0.000007172 2 6 0.000419274 0.000727531 -0.001196219 3 1 0.000146910 -0.000453391 0.000077210 4 1 -0.000456825 -0.000083114 -0.000009847 5 1 0.000177639 0.000168827 0.000408888 6 6 0.000450776 -0.001270472 -0.000032117 7 1 -0.000415728 0.000039114 -0.000029145 8 1 0.000130110 0.000224985 -0.000313246 9 1 0.000148464 0.000249695 0.000359537 10 6 0.000459167 0.000584367 0.001090445 11 1 0.000186029 -0.000417967 -0.000041314 12 1 0.000149784 0.000230819 -0.000375859 13 1 -0.000480524 0.000007599 0.000040487 14 6 -0.001382449 0.000035060 0.000000158 15 1 0.000168819 0.000170751 0.000438598 16 1 0.000115244 0.000168260 -0.000401624 17 1 0.000204840 -0.000433187 -0.000023122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382449 RMS 0.000446896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893544 RMS 0.000260563 Search for a local minimum. Step number 3 out of a maximum of 92 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= -1.67D-04 DEPred=-1.50D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 8.4853D-01 1.3117D-01 Trust test= 1.11D+00 RLast= 4.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00767 0.05171 Eigenvalues --- 0.05172 0.05173 0.06156 0.06159 0.06160 Eigenvalues --- 0.06160 0.06161 0.06162 0.06162 0.06164 Eigenvalues --- 0.14383 0.14614 0.14636 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.33887 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.40722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.74761247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05791 -0.05791 Iteration 1 RMS(Cart)= 0.00143067 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84926 0.00085 0.00031 0.00268 0.00299 2.85225 R2 2.84924 0.00082 0.00031 0.00258 0.00289 2.85213 R3 2.84936 0.00088 0.00031 0.00276 0.00307 2.85243 R4 2.84936 0.00089 0.00031 0.00280 0.00312 2.85247 R5 2.06148 -0.00047 0.00008 -0.00125 -0.00117 2.06030 R6 2.06146 -0.00046 0.00008 -0.00120 -0.00113 2.06033 R7 2.06148 -0.00048 0.00007 -0.00126 -0.00118 2.06030 R8 2.06137 -0.00042 0.00007 -0.00109 -0.00102 2.06036 R9 2.06133 -0.00041 0.00007 -0.00106 -0.00099 2.06034 R10 2.06141 -0.00046 0.00007 -0.00121 -0.00113 2.06028 R11 2.06150 -0.00046 0.00008 -0.00121 -0.00113 2.06037 R12 2.06146 -0.00046 0.00007 -0.00122 -0.00115 2.06031 R13 2.06148 -0.00048 0.00008 -0.00127 -0.00120 2.06028 R14 2.06142 -0.00049 0.00007 -0.00131 -0.00124 2.06018 R15 2.06137 -0.00045 0.00007 -0.00118 -0.00110 2.06027 R16 2.06144 -0.00048 0.00007 -0.00126 -0.00118 2.06026 A1 1.91072 -0.00003 0.00002 -0.00042 -0.00040 1.91031 A2 1.91059 0.00001 -0.00002 0.00013 0.00011 1.91070 A3 1.91068 0.00000 0.00001 0.00003 0.00004 1.91072 A4 1.91069 0.00000 0.00001 0.00001 0.00003 1.91072 A5 1.91062 0.00001 -0.00002 0.00004 0.00003 1.91065 A6 1.91050 0.00000 0.00000 0.00020 0.00020 1.91071 A7 1.90157 -0.00009 -0.00049 -0.00045 -0.00094 1.90063 A8 1.90119 -0.00004 -0.00050 -0.00034 -0.00085 1.90034 A9 1.90105 -0.00004 -0.00050 -0.00029 -0.00079 1.90026 A10 1.91974 0.00007 0.00048 0.00055 0.00103 1.92077 A11 1.92004 0.00008 0.00051 0.00073 0.00123 1.92127 A12 1.91993 0.00001 0.00049 -0.00023 0.00026 1.92019 A13 1.90154 -0.00005 -0.00047 -0.00036 -0.00084 1.90070 A14 1.90087 -0.00003 -0.00052 -0.00011 -0.00063 1.90023 A15 1.90115 -0.00005 -0.00051 -0.00035 -0.00085 1.90029 A16 1.92005 0.00005 0.00051 0.00037 0.00087 1.92092 A17 1.91985 0.00003 0.00049 0.00003 0.00053 1.92037 A18 1.92007 0.00005 0.00048 0.00040 0.00088 1.92094 A19 1.90147 -0.00004 -0.00050 -0.00025 -0.00075 1.90072 A20 1.90127 0.00000 -0.00049 0.00004 -0.00045 1.90081 A21 1.90117 0.00005 -0.00051 0.00035 -0.00016 1.90101 A22 1.92005 0.00002 0.00051 0.00016 0.00066 1.92072 A23 1.91973 -0.00002 0.00048 -0.00019 0.00028 1.92001 A24 1.91983 -0.00002 0.00049 -0.00010 0.00038 1.92021 A25 1.90140 -0.00002 -0.00050 -0.00023 -0.00073 1.90067 A26 1.90108 0.00006 -0.00052 0.00040 -0.00012 1.90095 A27 1.90124 -0.00007 -0.00048 -0.00035 -0.00084 1.90041 A28 1.92019 -0.00005 0.00049 -0.00056 -0.00007 1.92012 A29 1.91968 0.00005 0.00049 0.00030 0.00079 1.92046 A30 1.91993 0.00003 0.00050 0.00044 0.00094 1.92087 D1 3.13968 0.00002 0.00000 0.00178 0.00178 3.14146 D2 -1.04917 0.00003 -0.00002 0.00199 0.00197 -1.04721 D3 1.04507 -0.00001 -0.00002 0.00134 0.00132 1.04639 D4 -1.04902 0.00001 0.00001 0.00162 0.00164 -1.04738 D5 1.04531 0.00002 0.00000 0.00182 0.00182 1.04713 D6 3.13956 -0.00001 -0.00001 0.00118 0.00117 3.14073 D7 1.04522 0.00002 0.00000 0.00197 0.00197 1.04720 D8 3.13955 0.00003 -0.00001 0.00217 0.00216 -3.14147 D9 -1.04939 0.00000 -0.00002 0.00152 0.00151 -1.04788 D10 1.04698 -0.00001 0.00001 -0.00093 -0.00092 1.04606 D11 3.14147 0.00000 0.00002 -0.00076 -0.00074 3.14073 D12 -1.04743 0.00001 -0.00001 -0.00055 -0.00055 -1.04799 D13 -1.04745 -0.00001 0.00001 -0.00084 -0.00082 -1.04827 D14 1.04704 0.00000 0.00003 -0.00067 -0.00064 1.04640 D15 3.14132 0.00001 0.00000 -0.00046 -0.00046 3.14086 D16 3.14147 -0.00002 0.00002 -0.00112 -0.00110 3.14037 D17 -1.04722 -0.00001 0.00003 -0.00095 -0.00092 -1.04814 D18 1.04706 0.00000 0.00000 -0.00074 -0.00074 1.04632 D19 1.04795 -0.00001 0.00004 -0.00207 -0.00203 1.04592 D20 -3.14054 0.00000 0.00006 -0.00200 -0.00194 3.14071 D21 -1.04630 0.00000 0.00006 -0.00190 -0.00184 -1.04813 D22 -3.14073 -0.00003 0.00005 -0.00250 -0.00245 3.14001 D23 -1.04603 -0.00003 0.00008 -0.00243 -0.00235 -1.04839 D24 1.04821 -0.00002 0.00008 -0.00233 -0.00225 1.04596 D25 -1.04639 -0.00002 0.00004 -0.00231 -0.00227 -1.04867 D26 1.04830 -0.00002 0.00006 -0.00224 -0.00218 1.04612 D27 -3.14064 -0.00001 0.00006 -0.00214 -0.00208 3.14047 D28 1.04634 0.00000 -0.00001 0.00085 0.00083 1.04717 D29 3.14105 -0.00003 -0.00003 0.00027 0.00024 3.14129 D30 -1.04784 0.00000 -0.00002 0.00083 0.00081 -1.04703 D31 -1.04817 0.00003 -0.00003 0.00131 0.00129 -1.04689 D32 1.04653 0.00000 -0.00004 0.00073 0.00069 1.04723 D33 3.14083 0.00003 -0.00003 0.00129 0.00126 -3.14109 D34 3.14064 0.00002 -0.00003 0.00115 0.00111 -3.14144 D35 -1.04784 -0.00001 -0.00004 0.00057 0.00052 -1.04732 D36 1.04645 0.00002 -0.00004 0.00113 0.00109 1.04755 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.004400 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-9.049922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622882 0.573813 0.000066 2 6 0 1.126016 1.285275 -1.232330 3 1 0 0.757274 2.311249 -1.223056 4 1 0 2.216240 1.279766 -1.222531 5 1 0 0.758069 0.763226 -2.115931 6 6 0 1.126330 -0.849026 -0.000214 7 1 0 2.216565 -0.837928 -0.001417 8 1 0 0.758449 -1.353516 0.893581 9 1 0 0.757051 -1.353716 -0.893286 10 6 0 1.125902 1.285395 1.232559 11 1 0 0.758429 2.311853 1.222512 12 1 0 0.756653 0.764839 2.116508 13 1 0 2.216104 1.279359 1.224045 14 6 0 -0.886582 0.573461 -0.000014 15 1 0 -1.239553 0.057583 -0.893222 16 1 0 -1.239959 0.057531 0.893058 17 1 0 -1.239706 1.604930 -0.000329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509345 0.000000 3 H 2.129031 1.090266 0.000000 4 H 2.128827 1.090282 1.786768 0.000000 5 H 2.128755 1.090262 1.787065 1.786404 0.000000 6 C 1.509281 2.464416 3.408648 2.685837 2.685374 7 H 2.129047 2.685598 3.679572 2.444534 3.026892 8 H 2.128695 3.408492 4.232099 3.679301 3.679370 9 H 2.128719 2.686142 3.679771 3.028673 2.444649 10 C 1.509443 2.464889 2.686692 2.686325 3.408864 11 H 2.129209 2.686119 2.445569 3.027979 3.680143 12 H 2.129252 3.409105 3.680228 3.680316 4.232440 13 H 2.129384 2.687397 3.030064 2.446576 3.680720 14 C 1.509464 2.464921 2.686634 3.408947 2.686633 15 H 2.129113 2.686660 3.029046 3.680310 2.446108 16 H 2.129357 3.409175 3.680506 4.232599 3.680237 17 H 2.128952 2.686382 2.445788 3.680092 3.029083 6 7 8 9 10 6 C 0.000000 7 H 1.090293 0.000000 8 H 1.090283 1.786884 0.000000 9 H 1.090255 1.786518 1.786867 0.000000 10 C 2.464849 2.687145 2.685848 3.408838 0.000000 11 H 3.409041 3.680392 3.680098 4.232375 1.090299 12 H 2.687328 3.030811 2.446013 3.680643 1.090270 13 H 2.686343 2.446357 3.027539 3.680354 1.090252 14 C 2.464808 3.409039 2.686611 2.685791 2.464990 15 H 2.686411 3.679947 3.029171 2.445034 3.409083 16 H 2.686839 3.680964 2.446362 3.028315 2.687045 17 H 3.408816 4.232419 3.680231 3.679402 2.686674 11 12 13 14 15 11 H 0.000000 12 H 1.786752 0.000000 13 H 1.786298 1.786398 0.000000 14 C 2.687497 2.686357 3.409292 0.000000 15 H 3.681032 3.680153 4.232862 1.090201 0.000000 16 H 3.030522 2.446135 3.680596 1.090246 1.786280 17 H 2.446963 3.028565 3.680722 1.090241 1.786489 16 17 16 H 0.000000 17 H 1.786781 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000035 0.000070 -0.000007 2 6 0 -0.277391 -0.926716 -1.158550 3 1 0 0.051742 -0.447408 -2.080839 4 1 0 0.269771 -1.857159 -1.004917 5 1 0 -1.348345 -1.126328 -1.201961 6 6 0 -0.451389 -0.651662 1.284280 7 1 0 0.096125 -1.584953 1.418200 8 1 0 -0.245998 0.024824 2.114278 9 1 0 -1.521196 -0.852102 1.221101 10 6 0 1.480584 0.284685 0.073404 11 1 0 1.796809 0.753484 -0.858788 12 1 0 1.670345 0.955019 0.912052 13 1 0 2.014415 -0.654821 0.218332 14 6 0 -0.751853 1.293704 -0.199146 15 1 0 -1.819156 1.077490 -0.250663 16 1 0 -0.545399 1.955635 0.642199 17 1 0 -0.419070 1.755763 -1.128868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179144 4.6178317 4.6166481 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0875629706 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871810 -0.101940 -0.403774 0.257918 Ang= -58.66 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284511 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0102 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 -0.000005956 0.000090220 0.000054387 2 6 0.000058034 -0.000018515 -0.000075870 3 1 -0.000006345 -0.000097621 -0.000009967 4 1 -0.000076709 0.000055614 0.000013350 5 1 -0.000007883 0.000094633 0.000035644 6 6 -0.000018337 -0.000067296 0.000023954 7 1 -0.000048686 -0.000029141 0.000031066 8 1 0.000066373 -0.000005775 -0.000076887 9 1 0.000026002 -0.000041092 0.000065812 10 6 0.000076425 0.000081549 0.000097162 11 1 -0.000046112 -0.000087968 -0.000009745 12 1 -0.000040477 0.000007730 -0.000070290 13 1 -0.000057830 -0.000009578 -0.000071580 14 6 -0.000163875 -0.000005439 -0.000023674 15 1 0.000081471 0.000023927 -0.000000360 16 1 0.000089470 0.000067663 -0.000008338 17 1 0.000074436 -0.000058910 0.000025335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163875 RMS 0.000059480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143543 RMS 0.000047845 Search for a local minimum. Step number 4 out of a maximum of 92 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= -1.50D-05 DEPred=-9.05D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6424D-02 Trust test= 1.66D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00764 0.00766 0.00766 0.00786 0.05169 Eigenvalues --- 0.05173 0.05209 0.06157 0.06165 0.06167 Eigenvalues --- 0.06168 0.06168 0.06169 0.06170 0.06278 Eigenvalues --- 0.13155 0.14619 0.14658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16835 0.33377 Eigenvalues --- 0.35740 0.35740 0.36820 0.37211 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37310 0.38185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.61642441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01421 -0.00026 -0.01395 Iteration 1 RMS(Cart)= 0.00079664 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00004 0.00012 0.00023 0.00035 2.85260 R2 2.85213 0.00014 0.00012 0.00053 0.00065 2.85278 R3 2.85243 -0.00007 0.00012 -0.00006 0.00006 2.85249 R4 2.85247 -0.00008 0.00012 -0.00009 0.00003 2.85251 R5 2.06030 -0.00009 0.00000 -0.00031 -0.00031 2.05999 R6 2.06033 -0.00007 0.00000 -0.00027 -0.00026 2.06007 R7 2.06030 -0.00007 0.00000 -0.00026 -0.00026 2.06003 R8 2.06036 -0.00005 0.00000 -0.00020 -0.00020 2.06015 R9 2.06034 -0.00008 0.00000 -0.00028 -0.00027 2.06006 R10 2.06028 -0.00004 0.00000 -0.00017 -0.00017 2.06011 R11 2.06037 -0.00007 0.00000 -0.00026 -0.00025 2.06011 R12 2.06031 -0.00005 0.00000 -0.00019 -0.00019 2.06012 R13 2.06028 -0.00005 0.00000 -0.00022 -0.00021 2.06006 R14 2.06018 -0.00004 0.00000 -0.00018 -0.00018 2.06000 R15 2.06027 -0.00007 0.00000 -0.00025 -0.00025 2.06002 R16 2.06026 -0.00007 0.00000 -0.00027 -0.00027 2.05999 A1 1.91031 0.00005 0.00000 0.00062 0.00062 1.91093 A2 1.91070 0.00000 0.00000 -0.00002 -0.00003 1.91067 A3 1.91072 -0.00003 0.00000 -0.00035 -0.00035 1.91037 A4 1.91072 -0.00001 0.00000 0.00001 0.00002 1.91073 A5 1.91065 0.00001 0.00000 0.00012 0.00011 1.91076 A6 1.91071 -0.00001 0.00000 -0.00038 -0.00038 1.91033 A7 1.90063 -0.00004 -0.00013 -0.00041 -0.00054 1.90009 A8 1.90034 0.00003 -0.00013 0.00034 0.00021 1.90055 A9 1.90026 0.00006 -0.00013 0.00051 0.00038 1.90064 A10 1.92077 -0.00001 0.00013 -0.00020 -0.00008 1.92069 A11 1.92127 -0.00004 0.00014 -0.00055 -0.00042 1.92086 A12 1.92019 0.00000 0.00012 0.00032 0.00045 1.92064 A13 1.90070 0.00003 -0.00013 0.00022 0.00010 1.90080 A14 1.90023 0.00005 -0.00014 0.00035 0.00021 1.90044 A15 1.90029 0.00008 -0.00013 0.00061 0.00048 1.90077 A16 1.92092 -0.00006 0.00013 -0.00055 -0.00041 1.92051 A17 1.92037 -0.00003 0.00013 -0.00013 -0.00001 1.92036 A18 1.92094 -0.00007 0.00013 -0.00048 -0.00035 1.92059 A19 1.90072 -0.00004 -0.00013 -0.00025 -0.00038 1.90034 A20 1.90081 -0.00006 -0.00012 -0.00037 -0.00049 1.90032 A21 1.90101 -0.00007 -0.00012 -0.00025 -0.00038 1.90063 A22 1.92072 0.00003 0.00013 -0.00012 0.00001 1.92073 A23 1.92001 0.00007 0.00012 0.00043 0.00055 1.92056 A24 1.92021 0.00008 0.00012 0.00055 0.00067 1.92088 A25 1.90067 -0.00007 -0.00013 -0.00024 -0.00037 1.90029 A26 1.90095 -0.00007 -0.00013 -0.00037 -0.00050 1.90046 A27 1.90041 -0.00007 -0.00013 -0.00046 -0.00059 1.89981 A28 1.92012 0.00010 0.00012 0.00071 0.00083 1.92095 A29 1.92046 0.00007 0.00013 0.00036 0.00049 1.92095 A30 1.92087 0.00004 0.00013 -0.00002 0.00011 1.92098 D1 3.14146 -0.00001 0.00003 -0.00067 -0.00064 3.14082 D2 -1.04721 -0.00003 0.00002 -0.00096 -0.00093 -1.04814 D3 1.04639 0.00003 0.00001 -0.00006 -0.00004 1.04635 D4 -1.04738 0.00000 0.00003 -0.00028 -0.00026 -1.04764 D5 1.04713 -0.00002 0.00002 -0.00057 -0.00055 1.04659 D6 3.14073 0.00004 0.00001 0.00033 0.00034 3.14107 D7 1.04720 -0.00003 0.00003 -0.00098 -0.00095 1.04625 D8 -3.14147 -0.00005 0.00003 -0.00127 -0.00124 3.14047 D9 -1.04788 0.00001 0.00002 -0.00037 -0.00035 -1.04823 D10 1.04606 0.00002 -0.00001 0.00011 0.00010 1.04615 D11 3.14073 0.00000 0.00000 -0.00021 -0.00022 3.14052 D12 -1.04799 0.00000 -0.00001 -0.00023 -0.00023 -1.04822 D13 -1.04827 0.00000 -0.00001 -0.00025 -0.00026 -1.04854 D14 1.04640 -0.00002 0.00000 -0.00058 -0.00058 1.04582 D15 3.14086 -0.00002 -0.00001 -0.00059 -0.00059 3.14027 D16 3.14037 0.00001 -0.00001 0.00013 0.00012 3.14049 D17 -1.04814 -0.00001 0.00000 -0.00019 -0.00020 -1.04834 D18 1.04632 -0.00001 -0.00001 -0.00020 -0.00021 1.04611 D19 1.04592 -0.00001 -0.00002 0.00077 0.00075 1.04667 D20 3.14071 -0.00004 -0.00001 0.00026 0.00025 3.14095 D21 -1.04813 -0.00002 -0.00001 0.00055 0.00054 -1.04759 D22 3.14001 0.00004 -0.00002 0.00153 0.00151 3.14152 D23 -1.04839 0.00001 -0.00001 0.00102 0.00100 -1.04739 D24 1.04596 0.00003 -0.00001 0.00131 0.00130 1.04726 D25 -1.04867 0.00004 -0.00002 0.00145 0.00143 -1.04724 D26 1.04612 0.00001 -0.00002 0.00094 0.00092 1.04704 D27 3.14047 0.00002 -0.00001 0.00123 0.00122 -3.14150 D28 1.04717 0.00001 0.00001 0.00042 0.00043 1.04760 D29 3.14129 0.00004 0.00000 0.00092 0.00092 -3.14098 D30 -1.04703 0.00001 0.00001 0.00040 0.00041 -1.04662 D31 -1.04689 -0.00003 0.00001 -0.00020 -0.00019 -1.04708 D32 1.04723 0.00000 0.00000 0.00030 0.00030 1.04753 D33 -3.14109 -0.00003 0.00001 -0.00022 -0.00021 -3.14130 D34 -3.14144 -0.00001 0.00001 -0.00006 -0.00005 -3.14149 D35 -1.04732 0.00002 0.00000 0.00045 0.00044 -1.04688 D36 1.04755 -0.00001 0.00001 -0.00007 -0.00007 1.04748 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-6.596939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.623059 0.573633 -0.000056 2 6 0 1.125993 1.285512 -1.232520 3 1 0 0.756412 2.311004 -1.222760 4 1 0 2.216081 1.281031 -1.222626 5 1 0 0.758212 0.763961 -2.116313 6 6 0 1.126286 -0.849648 0.000055 7 1 0 2.216419 -0.838917 -0.001040 8 1 0 0.758619 -1.353871 0.893912 9 1 0 0.756974 -1.354956 -0.892543 10 6 0 1.125815 1.285320 1.232523 11 1 0 0.757158 2.311211 1.222592 12 1 0 0.756762 0.764090 2.116034 13 1 0 2.215902 1.279988 1.223368 14 6 0 -0.886422 0.573810 -0.000117 15 1 0 -1.239168 0.057953 -0.893310 16 1 0 -1.239412 0.058498 0.893303 17 1 0 -1.238526 1.605477 -0.000502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509531 0.000000 3 H 2.128673 1.090101 0.000000 4 H 2.129040 1.090142 1.786471 0.000000 5 H 2.129093 1.090123 1.786556 1.786455 0.000000 6 C 1.509624 2.465390 3.409077 2.687452 2.686676 7 H 2.129341 2.686777 3.680519 2.446723 3.028195 8 H 2.129044 3.409255 4.232212 3.680576 3.680580 9 H 2.129301 2.687719 3.680803 3.030904 2.446922 10 C 1.509474 2.465043 2.686429 2.686346 3.409054 11 H 2.128856 2.686200 2.445351 3.028005 3.679982 12 H 2.128846 3.408962 3.679740 3.680148 4.232347 13 H 2.129049 2.686879 3.029298 2.445994 3.680301 14 C 1.509481 2.464782 2.685443 3.408844 2.686869 15 H 2.128783 2.686252 3.027725 3.680097 2.446162 16 H 2.128909 3.408787 3.678970 4.232278 3.680485 17 H 2.128428 2.685368 2.443658 3.678745 3.028493 6 7 8 9 10 6 C 0.000000 7 H 1.090187 0.000000 8 H 1.090138 1.786421 0.000000 9 H 1.090164 1.786352 1.786456 0.000000 10 C 2.465171 2.687653 2.686042 3.409253 0.000000 11 H 3.409089 3.681036 3.679791 4.232562 1.090165 12 H 2.686646 3.030220 2.445270 3.679931 1.090170 13 H 2.686841 2.447230 3.028107 3.680827 1.090139 14 C 2.465202 3.409313 2.687266 2.686505 2.464699 15 H 2.686487 3.679892 3.029614 2.445587 3.408627 16 H 2.686847 3.680757 2.446817 3.028639 2.685974 17 H 3.408809 4.232223 3.680531 3.679935 2.685695 11 12 13 14 15 11 H 0.000000 12 H 1.786567 0.000000 13 H 1.786436 1.786642 0.000000 14 C 2.686063 2.685955 3.408814 0.000000 15 H 3.679610 3.679473 4.232163 1.090107 0.000000 16 H 3.028109 2.444922 3.679698 1.090114 1.786614 17 H 2.444744 3.028008 3.679249 1.090099 1.786600 16 17 16 H 0.000000 17 H 1.786627 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000127 -0.000071 0.000063 2 6 0 0.730482 -1.197766 0.557219 3 1 0 1.801969 -0.998303 0.536003 4 1 0 0.401903 -1.365937 1.582969 5 1 0 0.500119 -2.068790 -0.056474 6 6 0 -1.486700 -0.261962 0.021940 7 1 0 -1.799120 -0.438968 1.051294 8 1 0 -2.004373 0.608680 -0.381048 9 1 0 -1.699842 -1.139296 -0.589053 10 6 0 0.309412 1.214366 0.841394 11 1 0 1.384363 1.394460 0.818903 12 1 0 -0.222067 2.072956 0.430510 13 1 0 -0.016714 1.027447 1.864676 14 6 0 0.446873 0.245385 -1.420667 15 1 0 0.219016 -0.636562 -2.019485 16 1 0 -0.085491 1.111808 -1.813411 17 1 0 1.520723 0.432859 -1.424644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178335 4.6169538 4.6161982 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0823808372 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.660395 0.401353 0.619510 -0.137848 Ang= 97.34 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181279773 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0102 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 0.000087153 -0.000083618 -0.000055553 2 6 -0.000004805 -0.000078636 0.000114580 3 1 0.000013836 0.000049853 -0.000048768 4 1 0.000016266 -0.000001129 0.000013177 5 1 -0.000040198 -0.000010472 -0.000003291 6 6 -0.000020042 0.000090332 -0.000041159 7 1 -0.000004142 0.000024360 0.000013699 8 1 -0.000013135 -0.000013799 0.000016752 9 1 -0.000027700 -0.000000404 -0.000012812 10 6 0.000012211 -0.000026245 -0.000027800 11 1 -0.000012309 0.000003011 -0.000006569 12 1 0.000008456 0.000023750 0.000008397 13 1 -0.000004493 0.000015907 0.000007038 14 6 0.000102712 0.000018814 0.000035278 15 1 -0.000029992 0.000007369 -0.000027756 16 1 -0.000020245 -0.000032589 0.000008739 17 1 -0.000063573 0.000013495 0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114580 RMS 0.000039455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116416 RMS 0.000028525 Search for a local minimum. Step number 5 out of a maximum of 92 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= 4.74D-06 DEPred=-6.60D-07 R=-7.18D+00 Trust test=-7.18D+00 RLast= 4.84D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00739 0.00766 0.00769 0.00821 0.05099 Eigenvalues --- 0.05173 0.05285 0.05912 0.06167 0.06168 Eigenvalues --- 0.06169 0.06170 0.06171 0.06173 0.06408 Eigenvalues --- 0.13157 0.14613 0.14913 0.15528 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.20549 0.35198 Eigenvalues --- 0.35739 0.35780 0.36879 0.37051 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.38275 0.40715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.31915437D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74643 0.23471 0.01882 0.00005 Iteration 1 RMS(Cart)= 0.00048539 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85260 -0.00009 -0.00015 -0.00004 -0.00018 2.85242 R2 2.85278 -0.00012 -0.00022 0.00001 -0.00021 2.85257 R3 2.85249 -0.00001 -0.00007 0.00002 -0.00005 2.85244 R4 2.85251 0.00001 -0.00007 0.00005 -0.00002 2.85248 R5 2.05999 0.00004 0.00010 -0.00005 0.00005 2.06004 R6 2.06007 0.00002 0.00009 -0.00008 0.00000 2.06007 R7 2.06003 0.00002 0.00009 -0.00008 0.00001 2.06004 R8 2.06015 0.00000 0.00007 -0.00010 -0.00003 2.06012 R9 2.06006 0.00002 0.00009 -0.00007 0.00001 2.06008 R10 2.06011 0.00002 0.00006 -0.00005 0.00002 2.06013 R11 2.06011 0.00001 0.00009 -0.00010 -0.00001 2.06010 R12 2.06012 -0.00001 0.00007 -0.00010 -0.00003 2.06009 R13 2.06006 -0.00001 0.00008 -0.00011 -0.00004 2.06003 R14 2.06000 0.00003 0.00007 -0.00003 0.00004 2.06004 R15 2.06002 0.00003 0.00008 -0.00006 0.00003 2.06004 R16 2.05999 0.00003 0.00009 -0.00006 0.00003 2.06002 A1 1.91093 -0.00003 -0.00015 0.00001 -0.00014 1.91079 A2 1.91067 -0.00001 0.00000 -0.00005 -0.00004 1.91063 A3 1.91037 0.00004 0.00009 0.00003 0.00012 1.91049 A4 1.91073 0.00004 -0.00001 0.00023 0.00022 1.91096 A5 1.91076 -0.00002 -0.00003 -0.00008 -0.00011 1.91065 A6 1.91033 -0.00001 0.00009 -0.00014 -0.00005 1.91028 A7 1.90009 0.00009 0.00016 0.00025 0.00040 1.90049 A8 1.90055 -0.00003 -0.00004 -0.00003 -0.00006 1.90048 A9 1.90064 -0.00004 -0.00008 -0.00007 -0.00015 1.90049 A10 1.92069 -0.00003 0.00000 -0.00011 -0.00011 1.92058 A11 1.92086 -0.00002 0.00008 -0.00028 -0.00019 1.92066 A12 1.92064 0.00003 -0.00012 0.00024 0.00012 1.92076 A13 1.90080 -0.00003 -0.00001 -0.00010 -0.00011 1.90070 A14 1.90044 0.00001 -0.00004 0.00012 0.00008 1.90052 A15 1.90077 -0.00002 -0.00010 0.00011 0.00001 1.90078 A16 1.92051 0.00001 0.00009 -0.00013 -0.00004 1.92047 A17 1.92036 0.00003 -0.00001 0.00015 0.00014 1.92050 A18 1.92059 0.00000 0.00007 -0.00015 -0.00007 1.92052 A19 1.90034 -0.00003 0.00011 -0.00030 -0.00019 1.90015 A20 1.90032 0.00003 0.00013 0.00000 0.00014 1.90046 A21 1.90063 0.00002 0.00010 0.00001 0.00011 1.90074 A22 1.92073 -0.00001 -0.00002 -0.00011 -0.00012 1.92061 A23 1.92056 0.00000 -0.00014 0.00014 0.00000 1.92056 A24 1.92088 -0.00002 -0.00018 0.00024 0.00006 1.92095 A25 1.90029 0.00001 0.00011 -0.00011 0.00000 1.90029 A26 1.90046 0.00000 0.00013 -0.00016 -0.00003 1.90043 A27 1.89981 0.00008 0.00017 0.00019 0.00036 1.90018 A28 1.92095 -0.00002 -0.00021 0.00014 -0.00007 1.92088 A29 1.92095 -0.00004 -0.00014 -0.00003 -0.00017 1.92078 A30 1.92098 -0.00003 -0.00005 -0.00004 -0.00008 1.92090 D1 3.14082 -0.00001 0.00013 0.00005 0.00018 3.14101 D2 -1.04814 0.00000 0.00020 0.00005 0.00025 -1.04789 D3 1.04635 -0.00001 -0.00001 0.00028 0.00027 1.04662 D4 -1.04764 0.00001 0.00003 0.00031 0.00035 -1.04729 D5 1.04659 0.00002 0.00010 0.00031 0.00041 1.04700 D6 3.14107 0.00001 -0.00011 0.00054 0.00043 3.14150 D7 1.04625 0.00001 0.00020 0.00013 0.00033 1.04658 D8 3.14047 0.00001 0.00027 0.00012 0.00040 3.14087 D9 -1.04823 0.00001 0.00006 0.00036 0.00042 -1.04781 D10 1.04615 0.00000 -0.00001 0.00020 0.00019 1.04635 D11 3.14052 -0.00001 0.00007 0.00006 0.00013 3.14064 D12 -1.04822 -0.00001 0.00007 0.00002 0.00009 -1.04814 D13 -1.04854 0.00001 0.00008 0.00011 0.00019 -1.04834 D14 1.04582 0.00000 0.00016 -0.00003 0.00013 1.04595 D15 3.14027 0.00000 0.00016 -0.00007 0.00009 3.14036 D16 3.14049 0.00001 -0.00001 0.00020 0.00019 3.14068 D17 -1.04834 0.00001 0.00007 0.00006 0.00013 -1.04821 D18 1.04611 0.00001 0.00007 0.00002 0.00008 1.04619 D19 1.04667 0.00002 -0.00015 0.00058 0.00043 1.04710 D20 3.14095 0.00001 -0.00003 0.00028 0.00025 3.14120 D21 -1.04759 0.00003 -0.00010 0.00058 0.00048 -1.04712 D22 3.14152 0.00000 -0.00034 0.00071 0.00037 -3.14130 D23 -1.04739 -0.00001 -0.00021 0.00040 0.00019 -1.04719 D24 1.04726 0.00001 -0.00029 0.00070 0.00042 1.04767 D25 -1.04724 -0.00001 -0.00032 0.00066 0.00034 -1.04690 D26 1.04704 -0.00002 -0.00019 0.00035 0.00016 1.04720 D27 -3.14150 0.00000 -0.00027 0.00065 0.00038 -3.14112 D28 1.04760 -0.00001 -0.00012 -0.00094 -0.00107 1.04654 D29 -3.14098 -0.00003 -0.00024 -0.00093 -0.00117 3.14104 D30 -1.04662 -0.00001 -0.00012 -0.00096 -0.00108 -1.04769 D31 -1.04708 0.00001 0.00002 -0.00093 -0.00090 -1.04798 D32 1.04753 0.00000 -0.00009 -0.00092 -0.00101 1.04652 D33 -3.14130 0.00001 0.00003 -0.00094 -0.00091 3.14098 D34 -3.14149 -0.00002 -0.00001 -0.00107 -0.00107 3.14063 D35 -1.04688 -0.00003 -0.00012 -0.00106 -0.00118 -1.04806 D36 1.04748 -0.00002 0.00000 -0.00108 -0.00108 1.04639 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.661070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.623122 0.573639 -0.000008 2 6 0 1.126138 1.285315 -1.232438 3 1 0 0.757067 2.311021 -1.223030 4 1 0 2.216227 1.280411 -1.222608 5 1 0 0.757974 0.763814 -2.116107 6 6 0 1.126190 -0.849581 0.000017 7 1 0 2.216308 -0.838826 -0.000917 8 1 0 0.758440 -1.353927 0.893780 9 1 0 0.756877 -1.354799 -0.892643 10 6 0 1.125815 1.285491 1.232466 11 1 0 0.756725 2.311217 1.222397 12 1 0 0.756990 0.764364 2.116110 13 1 0 2.215884 1.280621 1.223233 14 6 0 -0.886348 0.573774 -0.000020 15 1 0 -1.239113 0.058747 -0.893711 16 1 0 -1.239272 0.057495 0.892885 17 1 0 -1.238860 1.605321 0.000598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509435 0.000000 3 H 2.128902 1.090126 0.000000 4 H 2.128911 1.090144 1.786423 0.000000 5 H 2.128903 1.090128 1.786459 1.786537 0.000000 6 C 1.509514 2.465101 3.409032 2.686979 2.686374 7 H 2.129155 2.686464 3.680283 2.446159 3.028072 8 H 2.129009 3.409047 4.232344 3.680215 3.680251 9 H 2.129216 2.687381 3.680678 3.030332 2.446505 10 C 1.509445 2.464904 2.686475 2.686338 3.408870 11 H 2.128685 2.686104 2.445427 3.028325 3.679682 12 H 2.128909 3.408876 3.679947 3.680044 4.232218 13 H 2.129092 2.686612 3.028874 2.445841 3.680187 14 C 1.509469 2.464801 2.685999 3.408816 2.686584 15 H 2.128788 2.685819 3.027528 3.679676 2.445349 16 H 2.128890 3.408769 3.679788 4.232175 3.679934 17 H 2.128695 2.686261 2.445199 3.679596 3.029178 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 H 1.090146 1.786390 0.000000 9 H 1.090174 1.786433 1.786424 0.000000 10 C 2.465251 2.687588 2.686298 3.409301 0.000000 11 H 3.409011 3.680984 3.679847 4.232383 1.090157 12 H 2.686816 3.030121 2.445659 3.680143 1.090153 13 H 2.687275 2.447570 3.028782 3.681178 1.090119 14 C 2.465004 3.409092 2.687050 2.686327 2.464622 15 H 2.686721 3.680035 3.030016 2.445831 3.408580 16 H 2.686152 3.680123 2.446011 3.027754 2.686433 17 H 3.408812 4.232261 3.680235 3.680102 2.685419 11 12 13 14 15 11 H 0.000000 12 H 1.786471 0.000000 13 H 1.786414 1.786652 0.000000 14 C 2.685647 2.686055 3.408786 0.000000 15 H 3.678981 3.679857 4.232190 1.090128 0.000000 16 H 3.028505 2.445609 3.680118 1.090128 1.786597 17 H 2.444062 3.027543 3.679065 1.090117 1.786527 16 17 16 H 0.000000 17 H 1.786600 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000134 -0.000023 0.000119 2 6 0 0.298416 -1.471463 0.155442 3 1 0 1.358303 -1.638771 -0.036968 4 1 0 0.050625 -1.776447 1.172299 5 1 0 -0.304162 -2.031291 -0.560010 6 6 0 -1.465940 0.246728 0.263097 7 1 0 -1.701167 -0.072447 1.278611 8 1 0 -1.670603 1.311437 0.149398 9 1 0 -2.054715 -0.325497 -0.454108 10 6 0 0.827995 0.788176 0.985701 11 1 0 1.883723 0.603013 0.786714 12 1 0 0.605453 1.848544 0.865173 13 1 0 0.576147 0.465713 1.996121 14 6 0 0.339583 0.436596 -1.404322 15 1 0 -0.262459 -0.138658 -2.107890 16 1 0 0.120060 1.499517 -1.506235 17 1 0 1.399409 0.254830 -1.583444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180055 4.6172172 4.6165932 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0876283861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\n(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973737 -0.115701 -0.080160 0.178953 Ang= -26.32 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273152 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0102 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 -0.000039148 0.000030476 -0.000017428 2 6 -0.000010113 -0.000023620 0.000041621 3 1 0.000012322 0.000004915 -0.000019560 4 1 0.000024552 -0.000001537 -0.000011242 5 1 0.000000703 -0.000007235 -0.000022582 6 6 0.000047222 0.000021002 0.000023602 7 1 -0.000019220 0.000015255 0.000017479 8 1 -0.000008933 -0.000015853 0.000011353 9 1 -0.000009268 0.000037145 -0.000003980 10 6 -0.000027188 -0.000016948 -0.000020417 11 1 0.000001063 0.000014022 0.000011746 12 1 -0.000013343 0.000019721 0.000006018 13 1 0.000040955 -0.000026991 0.000010742 14 6 0.000062274 -0.000045466 -0.000030011 15 1 -0.000014873 -0.000036864 -0.000012607 16 1 -0.000045831 0.000014223 0.000003257 17 1 -0.000001174 0.000017755 0.000012009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062274 RMS 0.000023989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062385 RMS 0.000018436 Search for a local minimum. Step number 6 out of a maximum of 92 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= 6.62D-06 DEPred=-1.66D-07 R=-3.99D+01 Trust test=-3.99D+01 RLast= 3.63D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.00688 0.00766 0.00776 0.01130 0.05070 Eigenvalues --- 0.05187 0.05428 0.05826 0.06167 0.06168 Eigenvalues --- 0.06169 0.06169 0.06171 0.06286 0.06834 Eigenvalues --- 0.13325 0.14496 0.14634 0.14997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.17408 0.23850 0.34589 Eigenvalues --- 0.35733 0.36099 0.36471 0.36955 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37762 0.38142 0.40915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.23920288D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58775 0.18555 0.22025 0.00442 0.00202 Iteration 1 RMS(Cart)= 0.00030215 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85242 0.00001 -0.00003 -0.00001 -0.00005 2.85237 R2 2.85257 -0.00005 -0.00009 -0.00004 -0.00013 2.85243 R3 2.85244 0.00000 -0.00002 -0.00002 -0.00004 2.85240 R4 2.85248 0.00000 -0.00003 -0.00001 -0.00004 2.85245 R5 2.06004 0.00000 0.00006 -0.00004 0.00001 2.06005 R6 2.06007 0.00002 0.00006 -0.00003 0.00003 2.06010 R7 2.06004 0.00002 0.00006 -0.00003 0.00003 2.06008 R8 2.06012 -0.00002 0.00006 -0.00010 -0.00004 2.06009 R9 2.06008 0.00002 0.00006 -0.00004 0.00002 2.06010 R10 2.06013 -0.00001 0.00004 -0.00004 -0.00001 2.06012 R11 2.06010 0.00001 0.00007 -0.00006 0.00001 2.06011 R12 2.06009 0.00000 0.00006 -0.00007 -0.00001 2.06008 R13 2.06003 0.00005 0.00007 0.00000 0.00006 2.06009 R14 2.06004 0.00003 0.00003 0.00003 0.00005 2.06010 R15 2.06004 0.00002 0.00005 -0.00002 0.00003 2.06007 R16 2.06002 0.00002 0.00005 -0.00002 0.00003 2.06005 A1 1.91079 -0.00001 -0.00008 -0.00006 -0.00014 1.91065 A2 1.91063 0.00001 0.00002 0.00005 0.00007 1.91070 A3 1.91049 0.00000 0.00003 0.00003 0.00006 1.91055 A4 1.91096 -0.00002 -0.00010 -0.00001 -0.00010 1.91085 A5 1.91065 0.00000 0.00002 -0.00006 -0.00004 1.91061 A6 1.91028 0.00002 0.00011 0.00004 0.00015 1.91043 A7 1.90049 0.00002 -0.00002 0.00018 0.00016 1.90065 A8 1.90048 0.00002 0.00000 0.00007 0.00007 1.90056 A9 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A10 1.92058 -0.00002 0.00004 -0.00012 -0.00008 1.92051 A11 1.92066 -0.00002 0.00015 -0.00029 -0.00014 1.92052 A12 1.92076 -0.00001 -0.00017 0.00016 -0.00001 1.92075 A13 1.90070 -0.00002 0.00004 -0.00012 -0.00007 1.90062 A14 1.90052 0.00003 -0.00006 0.00023 0.00017 1.90069 A15 1.90078 -0.00006 -0.00009 -0.00014 -0.00022 1.90055 A16 1.92047 0.00000 0.00009 -0.00007 0.00001 1.92048 A17 1.92050 0.00003 -0.00008 0.00017 0.00010 1.92060 A18 1.92052 0.00002 0.00009 -0.00007 0.00002 1.92054 A19 1.90015 0.00003 0.00019 -0.00011 0.00008 1.90023 A20 1.90046 0.00001 0.00007 -0.00004 0.00003 1.90049 A21 1.90074 -0.00002 0.00006 -0.00012 -0.00006 1.90068 A22 1.92061 -0.00002 0.00003 -0.00012 -0.00010 1.92051 A23 1.92056 0.00000 -0.00014 0.00022 0.00008 1.92064 A24 1.92095 -0.00001 -0.00020 0.00017 -0.00003 1.92092 A25 1.90029 0.00001 0.00011 -0.00005 0.00006 1.90035 A26 1.90043 0.00005 0.00014 0.00001 0.00015 1.90058 A27 1.90018 -0.00002 0.00001 -0.00002 -0.00001 1.90016 A28 1.92088 -0.00003 -0.00017 0.00010 -0.00007 1.92080 A29 1.92078 0.00001 -0.00006 0.00012 0.00006 1.92084 A30 1.92090 -0.00003 -0.00001 -0.00016 -0.00018 1.92072 D1 3.14101 0.00001 0.00006 0.00015 0.00021 3.14121 D2 -1.04789 0.00001 0.00010 0.00015 0.00025 -1.04764 D3 1.04662 0.00001 -0.00011 0.00039 0.00028 1.04689 D4 -1.04729 -0.00002 -0.00010 0.00014 0.00004 -1.04725 D5 1.04700 -0.00001 -0.00006 0.00014 0.00009 1.04708 D6 3.14150 -0.00001 -0.00026 0.00037 0.00011 -3.14157 D7 1.04658 0.00001 0.00007 0.00024 0.00030 1.04688 D8 3.14087 0.00002 0.00010 0.00025 0.00035 3.14122 D9 -1.04781 0.00001 -0.00010 0.00048 0.00038 -1.04744 D10 1.04635 0.00000 -0.00010 0.00042 0.00032 1.04667 D11 3.14064 0.00001 0.00000 0.00039 0.00039 3.14103 D12 -1.04814 0.00001 0.00002 0.00036 0.00038 -1.04776 D13 -1.04834 0.00000 -0.00002 0.00039 0.00038 -1.04796 D14 1.04595 0.00001 0.00008 0.00037 0.00045 1.04640 D15 3.14036 0.00001 0.00010 0.00034 0.00044 3.14080 D16 3.14068 -0.00001 -0.00010 0.00038 0.00028 3.14096 D17 -1.04821 0.00000 0.00000 0.00035 0.00035 -1.04786 D18 1.04619 0.00000 0.00002 0.00032 0.00034 1.04654 D19 1.04710 0.00000 -0.00034 -0.00005 -0.00039 1.04671 D20 3.14120 0.00001 -0.00015 -0.00029 -0.00044 3.14077 D21 -1.04712 -0.00001 -0.00031 -0.00018 -0.00049 -1.04760 D22 -3.14130 -0.00001 -0.00048 -0.00009 -0.00057 3.14131 D23 -1.04719 -0.00001 -0.00029 -0.00033 -0.00062 -1.04782 D24 1.04767 -0.00002 -0.00045 -0.00022 -0.00068 1.04700 D25 -1.04690 -0.00001 -0.00045 -0.00014 -0.00059 -1.04750 D26 1.04720 -0.00001 -0.00026 -0.00038 -0.00064 1.04656 D27 -3.14112 -0.00002 -0.00042 -0.00027 -0.00070 3.14137 D28 1.04654 -0.00001 0.00034 -0.00032 0.00002 1.04656 D29 3.14104 0.00000 0.00027 -0.00022 0.00005 3.14109 D30 -1.04769 -0.00002 0.00035 -0.00043 -0.00008 -1.04777 D31 -1.04798 0.00001 0.00041 -0.00023 0.00018 -1.04780 D32 1.04652 0.00001 0.00034 -0.00013 0.00021 1.04673 D33 3.14098 0.00000 0.00042 -0.00034 0.00008 3.14106 D34 3.14063 0.00002 0.00045 -0.00021 0.00023 3.14086 D35 -1.04806 0.00002 0.00038 -0.00012 0.00027 -1.04779 D36 1.04639 0.00001 0.00046 -0.00032 0.00014 1.04653 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-8.100193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5095 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4805 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4711 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4631 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4897 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4722 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4507 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.89 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8898 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.89 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0412 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0458 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0516 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.9018 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8919 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.9065 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 110.0347 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0365 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0376 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8705 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8883 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.9046 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0427 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.04 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0621 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8786 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8866 -DE/DX = 0.0001 ! ! A27 A(1,14,17) 108.872 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0582 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0527 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9663 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0397 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9667 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0054 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.9885 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -180.005 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9644 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9584 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0352 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9513 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9456 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0538 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0655 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9288 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9293 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9476 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0581 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.9425 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9943 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9776 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.9953 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0169 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.9998 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0272 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9831 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0002 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0272 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9622 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9682 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0284 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0447 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9612 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9647 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9446 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0495 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.623122 0.573639 -0.000008 2 6 0 1.126138 1.285315 -1.232438 3 1 0 0.757067 2.311021 -1.223030 4 1 0 2.216227 1.280411 -1.222608 5 1 0 0.757974 0.763814 -2.116107 6 6 0 1.126190 -0.849581 0.000017 7 1 0 2.216308 -0.838826 -0.000917 8 1 0 0.758440 -1.353927 0.893780 9 1 0 0.756877 -1.354799 -0.892643 10 6 0 1.125815 1.285491 1.232466 11 1 0 0.756725 2.311217 1.222397 12 1 0 0.756990 0.764364 2.116110 13 1 0 2.215884 1.280621 1.223233 14 6 0 -0.886348 0.573774 -0.000020 15 1 0 -1.239113 0.058747 -0.893711 16 1 0 -1.239272 0.057495 0.892885 17 1 0 -1.238860 1.605321 0.000598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509435 0.000000 3 H 2.128902 1.090126 0.000000 4 H 2.128911 1.090144 1.786423 0.000000 5 H 2.128903 1.090128 1.786459 1.786537 0.000000 6 C 1.509514 2.465101 3.409032 2.686979 2.686374 7 H 2.129155 2.686464 3.680283 2.446159 3.028072 8 H 2.129009 3.409047 4.232344 3.680215 3.680251 9 H 2.129216 2.687381 3.680678 3.030332 2.446505 10 C 1.509445 2.464904 2.686475 2.686338 3.408870 11 H 2.128685 2.686104 2.445427 3.028325 3.679682 12 H 2.128909 3.408876 3.679947 3.680044 4.232218 13 H 2.129092 2.686612 3.028874 2.445841 3.680187 14 C 1.509469 2.464801 2.685999 3.408816 2.686584 15 H 2.128788 2.685819 3.027528 3.679676 2.445349 16 H 2.128890 3.408769 3.679788 4.232175 3.679934 17 H 2.128695 2.686261 2.445199 3.679596 3.029178 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 H 1.090146 1.786390 0.000000 9 H 1.090174 1.786433 1.786424 0.000000 10 C 2.465251 2.687588 2.686298 3.409301 0.000000 11 H 3.409011 3.680984 3.679847 4.232383 1.090157 12 H 2.686816 3.030121 2.445659 3.680143 1.090153 13 H 2.687275 2.447570 3.028782 3.681178 1.090119 14 C 2.465004 3.409092 2.687050 2.686327 2.464622 15 H 2.686721 3.680035 3.030016 2.445831 3.408580 16 H 2.686152 3.680123 2.446011 3.027754 2.686433 17 H 3.408812 4.232261 3.680235 3.680102 2.685419 11 12 13 14 15 11 H 0.000000 12 H 1.786471 0.000000 13 H 1.786414 1.786652 0.000000 14 C 2.685647 2.686055 3.408786 0.000000 15 H 3.678981 3.679857 4.232190 1.090128 0.000000 16 H 3.028505 2.445609 3.680118 1.090128 1.786597 17 H 2.444062 3.027543 3.679065 1.090117 1.786527 16 17 16 H 0.000000 17 H 1.786600 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000134 -0.000023 0.000119 2 6 0 0.298416 -1.471463 0.155442 3 1 0 1.358303 -1.638771 -0.036968 4 1 0 0.050625 -1.776447 1.172299 5 1 0 -0.304162 -2.031291 -0.560010 6 6 0 -1.465940 0.246728 0.263097 7 1 0 -1.701167 -0.072447 1.278611 8 1 0 -1.670603 1.311437 0.149398 9 1 0 -2.054715 -0.325497 -0.454108 10 6 0 0.827995 0.788176 0.985701 11 1 0 1.883723 0.603013 0.786714 12 1 0 0.605453 1.848544 0.865173 13 1 0 0.576147 0.465713 1.996121 14 6 0 0.339583 0.436596 -1.404322 15 1 0 -0.262459 -0.138658 -2.107890 16 1 0 0.120060 1.499517 -1.506235 17 1 0 1.399409 0.254830 -1.583444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180055 4.6172172 4.6165932 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41434 -10.41433 -10.41432 Alpha occ. eigenvalues -- -1.19643 -0.92557 -0.92556 -0.92553 -0.80746 Alpha occ. eigenvalues -- -0.69898 -0.69896 -0.69892 -0.62249 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06666 -0.06661 -0.06660 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01162 -0.01160 Alpha virt. eigenvalues -- -0.00427 -0.00426 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03890 0.29162 0.29164 0.29165 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37129 0.44842 0.44843 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54829 0.62475 0.62479 Alpha virt. eigenvalues -- 0.62487 0.67846 0.67851 0.67858 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73119 0.73122 0.73827 Alpha virt. eigenvalues -- 0.73828 0.77913 0.77919 0.77922 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27471 1.27496 1.27513 1.30282 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58819 1.61874 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63902 1.63905 1.69264 1.69274 Alpha virt. eigenvalues -- 1.69285 1.82224 1.82228 1.82231 1.83660 Alpha virt. eigenvalues -- 1.86849 1.86857 1.86870 1.90597 1.91317 Alpha virt. eigenvalues -- 1.91322 1.91329 1.92361 1.92368 2.10494 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21814 2.21821 2.21833 Alpha virt. eigenvalues -- 2.40722 2.40725 2.44137 2.44143 2.44145 Alpha virt. eigenvalues -- 2.47238 2.47830 2.47843 2.47857 2.66409 Alpha virt. eigenvalues -- 2.66412 2.66418 2.71267 2.71270 2.75271 Alpha virt. eigenvalues -- 2.75277 2.75284 2.95990 3.03756 3.03769 Alpha virt. eigenvalues -- 3.03777 3.20524 3.20530 3.20532 3.23326 Alpha virt. eigenvalues -- 3.23329 3.23337 3.32451 3.32456 3.96318 Alpha virt. eigenvalues -- 4.31127 4.33171 4.33173 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780380 0.240687 -0.028840 -0.028834 -0.028839 0.240719 2 C 0.240687 4.928611 0.390129 0.390124 0.390131 -0.045886 3 H -0.028840 0.390129 0.499930 -0.023043 -0.023045 0.003861 4 H -0.028834 0.390124 -0.023043 0.499890 -0.023029 -0.002991 5 H -0.028839 0.390131 -0.023045 -0.023029 0.499899 -0.002981 6 C 0.240719 -0.045886 0.003861 -0.002991 -0.002981 4.928645 7 H -0.028824 -0.002984 0.000011 0.003154 -0.000390 0.390108 8 H -0.028828 0.003860 -0.000192 0.000010 0.000011 0.390118 9 H -0.028818 -0.002988 0.000010 -0.000387 0.003150 0.390111 10 C 0.240675 -0.045923 -0.002993 -0.002988 0.003862 -0.045885 11 H -0.028853 -0.002991 0.003157 -0.000390 0.000010 0.003862 12 H -0.028841 0.003862 0.000010 0.000010 -0.000192 -0.002992 13 H -0.028830 -0.002987 -0.000389 0.003155 0.000010 -0.002977 14 C 0.240645 -0.045943 -0.002990 0.003864 -0.002995 -0.045897 15 H -0.028850 -0.002988 -0.000390 0.000011 0.003159 -0.002990 16 H -0.028846 0.003863 0.000011 -0.000192 0.000010 -0.002983 17 H -0.028858 -0.002994 0.003159 0.000010 -0.000388 0.003862 7 8 9 10 11 12 1 N -0.028824 -0.028828 -0.028818 0.240675 -0.028853 -0.028841 2 C -0.002984 0.003860 -0.002988 -0.045923 -0.002991 0.003862 3 H 0.000011 -0.000192 0.000010 -0.002993 0.003157 0.000010 4 H 0.003154 0.000010 -0.000387 -0.002988 -0.000390 0.000010 5 H -0.000390 0.000011 0.003150 0.003862 0.000010 -0.000192 6 C 0.390108 0.390118 0.390111 -0.045885 0.003862 -0.002992 7 H 0.499878 -0.023041 -0.023044 -0.002983 0.000010 -0.000387 8 H -0.023041 0.499893 -0.023042 -0.002988 0.000011 0.003157 9 H -0.023044 -0.023042 0.499865 0.003858 -0.000192 0.000010 10 C -0.002983 -0.002988 0.003858 4.928698 0.390126 0.390127 11 H 0.000010 0.000011 -0.000192 0.390126 0.499951 -0.023041 12 H -0.000387 0.003157 0.000010 0.390127 -0.023041 0.499874 13 H 0.003147 -0.000389 0.000010 0.390124 -0.023045 -0.023019 14 C 0.003860 -0.002991 -0.002989 -0.045949 -0.003004 -0.002987 15 H 0.000010 -0.000387 0.003155 0.003865 0.000011 0.000010 16 H 0.000011 0.003153 -0.000390 -0.002992 -0.000389 0.003155 17 H -0.000192 0.000010 0.000011 -0.002994 0.003165 -0.000391 13 14 15 16 17 1 N -0.028830 0.240645 -0.028850 -0.028846 -0.028858 2 C -0.002987 -0.045943 -0.002988 0.003863 -0.002994 3 H -0.000389 -0.002990 -0.000390 0.000011 0.003159 4 H 0.003155 0.003864 0.000011 -0.000192 0.000010 5 H 0.000010 -0.002995 0.003159 0.000010 -0.000388 6 C -0.002977 -0.045897 -0.002990 -0.002983 0.003862 7 H 0.003147 0.003860 0.000010 0.000011 -0.000192 8 H -0.000389 -0.002991 -0.000387 0.003153 0.000010 9 H 0.000010 -0.002989 0.003155 -0.000390 0.000011 10 C 0.390124 -0.045949 0.003865 -0.002992 -0.002994 11 H -0.023045 -0.003004 0.000011 -0.000389 0.003165 12 H -0.023019 -0.002987 0.000010 0.003155 -0.000391 13 H 0.499838 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928712 0.390129 0.390127 0.390139 15 H -0.000192 0.390129 0.499895 -0.023024 -0.023036 16 H 0.000010 0.390127 -0.023024 0.499869 -0.023033 17 H 0.000011 0.390139 -0.023036 -0.023033 0.499920 Mulliken charges: 1 1 N -0.397044 2 C -0.195583 3 H 0.181604 4 H 0.181626 5 H 0.181618 6 C -0.195702 7 H 0.181658 8 H 0.181636 9 H 0.181670 10 C -0.195640 11 H 0.181603 12 H 0.181632 13 H 0.181660 14 C -0.195592 15 H 0.181615 16 H 0.181640 17 H 0.181599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397044 2 C 0.349265 6 C 0.349262 10 C 0.349255 14 C 0.349262 Electronic spatial extent (au): = 447.1309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8347 YY= -25.8377 ZZ= -25.8399 XY= -0.0004 XZ= 0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= -0.0003 ZZ= -0.0025 XY= -0.0004 XZ= 0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9468 YYY= -0.9665 ZZZ= -0.6615 XYY= 0.4234 XXY= 0.3698 XXZ= 0.4078 XZZ= 0.5138 YZZ= 0.5955 YYZ= 0.2603 XYZ= 0.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.5187 YYYY= -169.4461 ZZZZ= -170.5467 XXXY= -1.4596 XXXZ= -1.3345 YYYX= -2.2390 YYYZ= -0.5194 ZZZX= -0.7066 ZZZY= -1.8888 XXYY= -60.3658 XXZZ= -59.2244 YYZZ= -59.2472 XXYZ= 2.4092 YYXZ= 2.0441 ZZXY= 3.6948 N-N= 2.130876283861D+02 E-N=-9.116361131885D+02 KE= 2.120121982095D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JCW3 11|05-Mar-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||[n(ch3)4]+ optimisation||1,1|N,0.6231216497,0.5736386549,-0.0000080761|C,1.12613 84454,1.2853150996,-1.2324380595|H,0.7570668001,2.3110210394,-1.223030 3723|H,2.2162272363,1.2804112666,-1.2226082437|H,0.7579744108,0.763813 9899,-2.1161070386|C,1.1261902883,-0.8495806543,0.0000165799|H,2.21630 79379,-0.8388258584,-0.0009172356|H,0.7584404888,-1.3539271336,0.89377 9988|H,0.7568766616,-1.3547990822,-0.8926433853|C,1.1258147093,1.28549 06663,1.2324656941|H,0.7567249672,2.3112166377,1.2223965725|H,0.756989 7218,0.7643636056,2.1161103467|H,2.2158838907,1.2806206369,1.223232677 4|C,-0.8863476944,0.5737736747,-0.0000204354|H,-1.2391134255,0.0587466 947,-0.8937114162|H,-1.2392719282,0.0574954465,0.8928848051|H,-1.23885 95598,1.6053206656,0.0005975171||Version=EM64W-G09RevD.01|State=1-A|HF =-214.1812732|RMSD=6.291e-009|RMSF=2.399e-005|Dipole=0.0000845,-0.0000 751,-0.0000091|Quadrupole=-0.0017079,0.0020277,-0.0003197,-0.0004095,- 0.0004498,0.0002181|PG=C01 [X(C4H12N1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 16:15:50 2014.