Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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 15-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_O PT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ NCH34 optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0.03096 0.01548 0. C -1.43904 0.0155 0. H -1.79571 -0.49059 0.87267 H -1.79569 1.02431 0.00196 H -1.79571 -0.48721 -0.87463 C 0.52097 0.70844 -1.20025 H 0.16397 1.71713 -1.20046 H 1.59097 0.70879 -1.20004 H 0.16464 0.2038 -2.0739 C 0.52097 0.70844 1.20025 H 0.16406 0.20421 2.0739 H 1.59097 0.70817 1.2004 H 0.16455 1.71733 1.2001 C 0.52094 -1.37046 0. H 0.16408 -1.87492 -0.87354 H 1.59094 -1.37047 -0.00023 H 0.16446 -1.87479 0.87377 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) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4713 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) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0131 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9869 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9868 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0131 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9869 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 0.030960 0.015480 0.000000 2 6 0 -1.439040 0.015498 0.000000 3 1 0 -1.795713 -0.490594 0.872672 4 1 0 -1.795694 1.024306 0.001956 5 1 0 -1.795713 -0.487205 -0.874628 6 6 0 0.520968 0.708438 -1.200250 7 1 0 0.163970 1.717127 -1.200461 8 1 0 1.590968 0.708789 -1.200040 9 1 0 0.164639 0.203797 -2.073901 10 6 0 0.520968 0.708438 1.200250 11 1 0 0.164057 0.204208 2.073901 12 1 0 1.590968 0.708172 1.200396 13 1 0 0.164553 1.717333 1.200105 14 6 0 0.520943 -1.370455 0.000000 15 1 0 0.164081 -1.874920 -0.873536 16 1 0 1.590943 -1.370468 -0.000231 17 1 0 0.164459 -1.874787 0.873767 --------------------------------------------------------------------- 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 2.629068 2.627281 7 H 2.086720 2.627982 3.607252 2.401268 2.967424 8 H 2.086720 3.331921 4.147802 3.607468 3.606370 9 H 2.086720 2.628367 3.606584 2.970745 2.399734 10 C 1.470000 2.400500 2.629068 2.627281 3.331921 11 H 2.086720 2.628040 2.401333 2.967514 3.607294 12 H 2.086720 3.331921 3.607499 3.606339 4.147802 13 H 2.086720 2.628308 2.970655 2.399669 3.606542 14 C 1.470000 2.400500 2.627281 3.331921 2.629068 15 H 2.086720 2.628068 2.967557 3.607315 2.401364 16 H 2.086720 3.331921 3.606324 4.147802 3.607515 17 H 2.086720 2.628280 2.399639 3.606522 2.970613 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 2.628367 2.627982 3.331922 0.000000 11 H 3.331922 3.606989 3.606850 4.147803 1.070000 12 H 2.628308 2.969583 2.400436 3.606915 1.070000 13 H 2.628042 2.400565 2.968588 3.606925 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628279 3.606894 2.969540 2.400405 3.331921 16 H 2.628068 3.606944 2.400594 2.968629 2.628279 17 H 3.331921 4.147802 3.607003 3.606835 2.628068 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 2.628307 2.628040 3.331921 0.000000 15 H 3.606960 3.606878 4.147802 1.070000 0.000000 16 H 2.969450 2.400469 3.606925 1.070000 1.747303 17 H 2.400530 2.968719 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(2) 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 0.579451 1.350963 -0.006078 3 1 0 1.175966 1.479245 -0.885063 4 1 0 -0.207039 2.076423 0.000230 5 1 0 1.191203 1.480572 0.862173 6 6 0 -0.817359 -0.177157 1.208900 7 1 0 -1.603581 0.548573 1.217372 8 1 0 -1.239474 -1.160367 1.213117 9 1 0 -0.203972 -0.048627 2.076158 10 6 0 -0.842570 -0.177143 -1.191468 11 1 0 -0.247682 -0.047907 -2.071414 12 1 0 -1.264117 -1.160597 -1.187192 13 1 0 -1.629211 0.548133 -1.183056 14 6 0 1.080479 -0.996663 -0.011354 15 1 0 1.693913 -0.867574 0.855788 16 1 0 0.658703 -1.980016 -0.006698 17 1 0 1.675291 -0.867860 -0.891415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374627552 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.230578281 A.U. after 18 cycles NFock= 18 Conv=0.63D-09 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7508 S= 0.5004 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -14.44021 -10.20152 -10.20152 -10.20152 -10.20151 Alpha occ. eigenvalues -- -1.01839 -0.73793 -0.73793 -0.73793 -0.61784 Alpha occ. eigenvalues -- -0.51334 -0.51334 -0.51334 -0.42900 -0.42900 Alpha occ. eigenvalues -- -0.38750 -0.38750 -0.38750 -0.38264 -0.38264 Alpha occ. eigenvalues -- -0.38264 0.01487 Alpha virt. eigenvalues -- 0.11962 0.11962 0.11962 0.13055 0.15712 Alpha virt. eigenvalues -- 0.15712 0.15712 0.17666 0.17666 0.19277 Alpha virt. eigenvalues -- 0.19277 0.19277 0.22576 0.22576 0.22576 Alpha virt. eigenvalues -- 0.48610 0.48610 0.48713 0.48713 0.48713 Alpha virt. eigenvalues -- 0.58432 0.63906 0.63906 0.63907 0.75773 Alpha virt. eigenvalues -- 0.75773 0.75773 0.81474 0.81474 0.81474 Alpha virt. eigenvalues -- 0.87557 0.87557 0.87557 0.90766 0.92662 Alpha virt. eigenvalues -- 0.92749 0.92749 0.92952 0.92952 0.92953 Alpha virt. eigenvalues -- 0.97842 0.97842 0.97842 1.23689 1.23689 Alpha virt. eigenvalues -- 1.50229 1.50230 1.50230 1.51423 1.51423 Alpha virt. eigenvalues -- 1.51423 1.81523 1.84655 1.84655 1.85109 Alpha virt. eigenvalues -- 1.85109 1.85109 1.92427 1.92427 1.92427 Alpha virt. eigenvalues -- 2.03204 2.03204 2.03204 2.04452 2.11264 Alpha virt. eigenvalues -- 2.11264 2.11264 2.11871 2.14341 2.14341 Alpha virt. eigenvalues -- 2.14341 2.16108 2.16108 2.30416 2.30416 Alpha virt. eigenvalues -- 2.30416 2.43766 2.43766 2.43766 2.64673 Alpha virt. eigenvalues -- 2.64673 2.65844 2.65844 2.65844 2.71476 Alpha virt. eigenvalues -- 2.71477 2.71477 2.71812 2.90541 2.90541 Alpha virt. eigenvalues -- 2.90541 2.97539 2.97539 3.02547 3.02547 Alpha virt. eigenvalues -- 3.02547 3.21989 3.28639 3.28639 3.28639 Alpha virt. eigenvalues -- 3.44099 3.44099 3.44099 3.47629 3.47629 Alpha virt. eigenvalues -- 3.47629 3.58662 3.58662 4.23310 4.54431 Alpha virt. eigenvalues -- 4.54875 4.54875 4.54875 Beta occ. eigenvalues -- -14.43832 -10.19965 -10.19965 -10.19965 -10.19964 Beta occ. eigenvalues -- -1.01632 -0.73439 -0.73439 -0.73439 -0.60937 Beta occ. eigenvalues -- -0.50731 -0.50731 -0.50731 -0.42692 -0.42692 Beta occ. eigenvalues -- -0.38323 -0.38323 -0.38323 -0.38066 -0.38066 Beta occ. eigenvalues -- -0.38066 Beta virt. eigenvalues -- 0.06837 0.12758 0.12758 0.12758 0.13446 Beta virt. eigenvalues -- 0.16455 0.16455 0.16455 0.17965 0.17965 Beta virt. eigenvalues -- 0.20413 0.20413 0.20413 0.23002 0.23002 Beta virt. eigenvalues -- 0.23002 0.49018 0.49018 0.49213 0.49213 Beta virt. eigenvalues -- 0.49214 0.59029 0.64246 0.64246 0.64246 Beta virt. eigenvalues -- 0.76051 0.76051 0.76051 0.81567 0.81567 Beta virt. eigenvalues -- 0.81567 0.87649 0.87649 0.87649 0.91433 Beta virt. eigenvalues -- 0.92887 0.92887 0.93248 0.93285 0.93285 Beta virt. eigenvalues -- 0.93286 0.98597 0.98597 0.98597 1.24058 Beta virt. eigenvalues -- 1.24058 1.50428 1.50428 1.50429 1.51910 Beta virt. eigenvalues -- 1.51911 1.51911 1.81714 1.84773 1.84773 Beta virt. eigenvalues -- 1.85422 1.85423 1.85423 1.92614 1.92614 Beta virt. eigenvalues -- 1.92615 2.03328 2.03328 2.03328 2.04541 Beta virt. eigenvalues -- 2.11775 2.11775 2.11775 2.12444 2.14546 Beta virt. eigenvalues -- 2.14546 2.14546 2.16462 2.16462 2.30655 Beta virt. eigenvalues -- 2.30655 2.30655 2.43940 2.43940 2.43940 Beta virt. eigenvalues -- 2.64764 2.64764 2.65960 2.65960 2.65960 Beta virt. eigenvalues -- 2.72159 2.72159 2.72159 2.72476 2.90725 Beta virt. eigenvalues -- 2.90725 2.90725 2.97818 2.97818 3.02916 Beta virt. eigenvalues -- 3.02916 3.02916 3.22279 3.28942 3.28942 Beta virt. eigenvalues -- 3.28942 3.44353 3.44353 3.44353 3.47887 Beta virt. eigenvalues -- 3.47887 3.47887 3.58998 3.58998 4.23535 Beta virt. eigenvalues -- 4.54827 4.55264 4.55265 4.55265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.384496 0.332336 -0.120147 -0.120148 -0.120147 0.332338 2 C 0.332336 5.684869 0.114825 0.114818 0.114830 -0.058039 3 H -0.120147 0.114825 0.738369 0.047101 0.047099 0.009982 4 H -0.120148 0.114818 0.047101 0.738374 0.047100 -0.013989 5 H -0.120147 0.114830 0.047099 0.047100 0.738368 -0.014092 6 C 0.332338 -0.058039 0.009982 -0.013989 -0.014092 5.684884 7 H -0.120148 -0.014039 0.004299 0.038890 0.013899 0.114843 8 H -0.120147 0.009982 0.000961 0.004296 0.004308 0.114825 9 H -0.120145 -0.014041 0.004305 0.013822 0.038977 0.114800 10 C 0.332340 -0.058039 -0.013987 -0.014093 0.009982 -0.058040 11 H -0.120147 -0.014035 0.038884 0.013896 0.004298 0.009983 12 H -0.120147 0.009982 0.004296 0.004308 0.000961 -0.014033 13 H -0.120147 -0.014047 0.013824 0.038983 0.004306 -0.014040 14 C 0.332334 -0.058039 -0.014094 0.009982 -0.013988 -0.058040 15 H -0.120148 -0.014032 0.013895 0.004298 0.038883 -0.014042 16 H -0.120146 0.009982 0.004308 0.000961 0.004295 -0.014045 17 H -0.120144 -0.014046 0.038983 0.004306 0.013825 0.009981 7 8 9 10 11 12 1 N -0.120148 -0.120147 -0.120145 0.332340 -0.120147 -0.120147 2 C -0.014039 0.009982 -0.014041 -0.058039 -0.014035 0.009982 3 H 0.004299 0.000961 0.004305 -0.013987 0.038884 0.004296 4 H 0.038890 0.004296 0.013822 -0.014093 0.013896 0.004308 5 H 0.013899 0.004308 0.038977 0.009982 0.004298 0.000961 6 C 0.114843 0.114825 0.114800 -0.058040 0.009983 -0.014033 7 H 0.738368 0.047098 0.047101 -0.014038 0.004301 0.013848 8 H 0.047098 0.738368 0.047102 -0.014052 0.004302 0.038937 9 H 0.047101 0.047102 0.738369 0.009981 0.000961 0.004302 10 C -0.014038 -0.014052 0.009981 5.684884 0.114856 0.114824 11 H 0.004301 0.004302 0.000961 0.114856 0.738360 0.047093 12 H 0.013848 0.038937 0.004302 0.114824 0.047093 0.738366 13 H 0.038931 0.013873 0.004302 0.114787 0.047102 0.047107 14 C 0.009983 -0.014029 -0.014045 -0.058037 -0.014040 -0.014049 15 H 0.004302 0.013849 0.038939 0.009983 0.004301 0.004302 16 H 0.004302 0.038928 0.013871 -0.014033 0.013851 0.038935 17 H 0.000961 0.004301 0.004303 -0.014037 0.038930 0.013869 13 14 15 16 17 1 N -0.120147 0.332334 -0.120148 -0.120146 -0.120144 2 C -0.014047 -0.058039 -0.014032 0.009982 -0.014046 3 H 0.013824 -0.014094 0.013895 0.004308 0.038983 4 H 0.038983 0.009982 0.004298 0.000961 0.004306 5 H 0.004306 -0.013988 0.038883 0.004295 0.013825 6 C -0.014040 -0.058040 -0.014042 -0.014045 0.009981 7 H 0.038931 0.009983 0.004302 0.004302 0.000961 8 H 0.013873 -0.014029 0.013849 0.038928 0.004301 9 H 0.004302 -0.014045 0.038939 0.013871 0.004303 10 C 0.114787 -0.058037 0.009983 -0.014033 -0.014037 11 H 0.047102 -0.014040 0.004301 0.013851 0.038930 12 H 0.047107 -0.014049 0.004302 0.038935 0.013869 13 H 0.738381 0.009981 0.000961 0.004302 0.004302 14 C 0.009981 5.684845 0.114848 0.114825 0.114803 15 H 0.000961 0.114848 0.738376 0.047095 0.047097 16 H 0.004302 0.114825 0.047095 0.738378 0.047102 17 H 0.004302 0.114803 0.047097 0.047102 0.738376 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.806164 0.050612 -0.088001 -0.088002 -0.088000 0.050612 2 C 0.050612 0.907247 -0.280172 -0.280179 -0.280168 -0.008578 3 H -0.088001 -0.280172 0.189215 0.074273 0.074271 0.004984 4 H -0.088002 -0.280179 0.074273 0.189221 0.074272 -0.010094 5 H -0.088000 -0.280168 0.074271 0.074272 0.189212 -0.010188 6 C 0.050612 -0.008578 0.004984 -0.010094 -0.010188 0.907251 7 H -0.087999 -0.010150 0.004266 0.035344 0.014364 -0.280154 8 H -0.088000 0.004984 0.001267 0.004265 0.004274 -0.280172 9 H -0.088003 -0.010131 0.004272 0.014284 0.035422 -0.280197 10 C 0.050612 -0.008578 -0.010093 -0.010188 0.004984 -0.008578 11 H -0.087996 -0.010147 0.035339 0.014362 0.004266 0.004984 12 H -0.088000 0.004984 0.004264 0.004275 0.001267 -0.010131 13 H -0.088007 -0.010136 0.014286 0.035427 0.004273 -0.010142 14 C 0.050619 -0.008579 -0.010188 0.004983 -0.010095 -0.008578 15 H -0.087998 -0.010144 0.014361 0.004266 0.035337 -0.010141 16 H -0.088000 0.004984 0.004275 0.001267 0.004264 -0.010149 17 H -0.088002 -0.010135 0.035427 0.004273 0.014287 0.004983 7 8 9 10 11 12 1 N -0.087999 -0.088000 -0.088003 0.050612 -0.087996 -0.088000 2 C -0.010150 0.004984 -0.010131 -0.008578 -0.010147 0.004984 3 H 0.004266 0.001267 0.004272 -0.010093 0.035339 0.004264 4 H 0.035344 0.004265 0.014284 -0.010188 0.014362 0.004275 5 H 0.014364 0.004274 0.035422 0.004984 0.004266 0.001267 6 C -0.280154 -0.280172 -0.280197 -0.008578 0.004984 -0.010131 7 H 0.189208 0.074270 0.074273 -0.010138 0.004268 0.014311 8 H 0.074270 0.189215 0.074274 -0.010154 0.004270 0.035385 9 H 0.074273 0.074274 0.189227 0.004983 0.001267 0.004269 10 C -0.010138 -0.010154 0.004983 0.907253 -0.280140 -0.280173 11 H 0.004268 0.004270 0.001267 -0.280140 0.189194 0.074268 12 H 0.014311 0.035385 0.004269 -0.280173 0.074268 0.189214 13 H 0.035381 0.014337 0.004270 -0.280211 0.074273 0.074277 14 C 0.004984 -0.010129 -0.010146 -0.008579 -0.010140 -0.010151 15 H 0.004269 0.014312 0.035387 0.004985 0.004269 0.004270 16 H 0.004269 0.035378 0.014336 -0.010132 0.014314 0.035384 17 H 0.001267 0.004269 0.004270 -0.010139 0.035380 0.014333 13 14 15 16 17 1 N -0.088007 0.050619 -0.087998 -0.088000 -0.088002 2 C -0.010136 -0.008579 -0.010144 0.004984 -0.010135 3 H 0.014286 -0.010188 0.014361 0.004275 0.035427 4 H 0.035427 0.004983 0.004266 0.001267 0.004273 5 H 0.004273 -0.010095 0.035337 0.004264 0.014287 6 C -0.010142 -0.008578 -0.010141 -0.010149 0.004983 7 H 0.035381 0.004984 0.004269 0.004269 0.001267 8 H 0.014337 -0.010129 0.014312 0.035378 0.004269 9 H 0.004270 -0.010146 0.035387 0.014336 0.004270 10 C -0.280211 -0.008579 0.004985 -0.010132 -0.010139 11 H 0.074273 -0.010140 0.004269 0.014314 0.035380 12 H 0.074277 -0.010151 0.004270 0.035384 0.014333 13 H 0.189243 0.004983 0.001267 0.004270 0.004270 14 C 0.004983 0.907242 -0.280150 -0.280174 -0.280195 15 H 0.001267 -0.280150 0.189203 0.074270 0.074271 16 H 0.004270 -0.280174 0.074270 0.189217 0.074274 17 H 0.004270 -0.280195 0.074271 0.074274 0.189225 Mulliken charges and spin densities: 1 2 1 N -0.272083 -0.047391 2 C -0.133268 0.045712 3 H 0.067096 0.072045 4 H 0.067094 0.072048 5 H 0.067097 0.072043 6 C -0.133279 0.045712 7 H 0.067100 0.072036 8 H 0.067099 0.072045 9 H 0.067095 0.072057 10 C -0.133280 0.045713 11 H 0.067104 0.072031 12 H 0.067099 0.072046 13 H 0.067091 0.072060 14 C -0.133238 0.045707 15 H 0.067094 0.072035 16 H 0.067089 0.072046 17 H 0.067088 0.072056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.272083 -0.047391 2 C 0.068020 0.261848 6 C 0.068015 0.261849 10 C 0.068015 0.261850 14 C 0.068033 0.261843 Electronic spatial extent (au): = 454.2934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9858 YY= -36.9858 ZZ= -36.9858 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2765 YYY= 1.2989 ZZZ= 0.0664 XYY= 1.8438 XXY= -0.8462 XXZ= -0.0472 XZZ= -2.1202 YZZ= -0.4527 YYZ= -0.0193 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.4024 YYYY= -216.7779 ZZZZ= -217.0109 XXXY= -1.0969 XXXZ= 0.0507 YYYX= 0.5106 YYYZ= -0.0055 ZZZX= -0.0261 ZZZY= -0.0181 XXYY= -71.7383 XXZZ= -71.5046 YYZZ= -74.1293 XXYZ= 0.0236 YYXZ= -0.0248 ZZXY= 0.5869 N-N= 2.181374627552D+02 E-N=-9.309305417602D+02 KE= 2.130399429792D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.30832 99.61989 35.54685 33.22962 2 C(13) 0.12732 143.13317 51.07347 47.74409 3 H(1) -0.00178 -7.97673 -2.84630 -2.66075 4 H(1) -0.00178 -7.97700 -2.84639 -2.66084 5 H(1) -0.00178 -7.97649 -2.84621 -2.66067 6 C(13) 0.12732 143.13305 51.07343 47.74405 7 H(1) -0.00178 -7.97448 -2.84549 -2.66000 8 H(1) -0.00178 -7.97679 -2.84632 -2.66077 9 H(1) -0.00179 -7.97914 -2.84715 -2.66155 10 C(13) 0.12732 143.13395 51.07375 47.74435 11 H(1) -0.00178 -7.97438 -2.84546 -2.65997 12 H(1) -0.00178 -7.97730 -2.84650 -2.66094 13 H(1) -0.00179 -7.97881 -2.84704 -2.66145 14 C(13) 0.12732 143.13539 51.07427 47.74483 15 H(1) -0.00178 -7.97420 -2.84539 -2.65991 16 H(1) -0.00178 -7.97641 -2.84618 -2.66064 17 H(1) -0.00179 -7.97894 -2.84708 -2.66149 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.025108 0.072134 -0.047025 3 Atom -0.009707 -0.003348 0.013054 4 Atom 0.025614 -0.012076 -0.013537 5 Atom -0.009358 -0.003388 0.012746 6 Atom -0.003431 -0.044977 0.048408 7 Atom -0.007547 0.009166 -0.001619 8 Atom -0.013055 0.014514 -0.001459 9 Atom 0.021497 -0.011958 -0.009538 10 Atom -0.000654 -0.044982 0.045636 11 Atom 0.021067 -0.011951 -0.009116 12 Atom -0.013056 0.014532 -0.001476 13 Atom -0.007840 0.009160 -0.001319 14 Atom 0.029193 0.017825 -0.047018 15 Atom -0.012401 -0.000436 0.012837 16 Atom 0.017315 -0.003779 -0.013536 17 Atom -0.012528 -0.000435 0.012963 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.051108 -0.000230 -0.000538 3 Atom -0.005183 -0.009801 0.015463 4 Atom -0.002702 -0.000345 0.000020 5 Atom -0.005444 0.010205 -0.015343 6 Atom 0.009455 -0.064505 -0.013990 7 Atom -0.011130 0.007152 -0.015905 8 Atom 0.001224 0.000061 0.017518 9 Atom 0.007449 0.009617 0.002039 10 Atom 0.009745 0.065552 0.013773 11 Atom 0.007411 -0.010254 -0.002201 12 Atom 0.000836 0.000194 -0.017532 13 Atom -0.010797 -0.007030 0.016143 14 Atom -0.070306 -0.000817 0.000755 15 Atom 0.001435 0.003109 0.018130 16 Atom 0.015848 -0.000332 -0.000172 17 Atom 0.001054 -0.002577 -0.018160 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 -0.4423 -0.1886 0.8768 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.5438 0.7210 0.4294 Bcc 0.0000 0.000 0.000 0.000 0.7132 -0.6668 0.2164 Baa -0.0470 -6.311 -2.252 -2.105 0.8751 -0.3767 -0.3037 2 C(13) Bbb -0.0470 -6.311 -2.252 -2.105 0.2806 -0.1161 0.9528 Bcc 0.0941 12.621 4.504 4.210 0.3942 0.9190 -0.0041 Baa -0.0135 -7.224 -2.578 -2.410 0.7990 -0.3429 0.4939 3 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 0.5224 0.8026 -0.2879 Bcc 0.0258 13.770 4.914 4.593 -0.2977 0.4881 0.8205 Baa -0.0135 -7.225 -2.578 -2.410 0.0090 0.0031 1.0000 4 H(1) Bbb -0.0123 -6.546 -2.336 -2.184 0.0711 0.9975 -0.0037 Bcc 0.0258 13.771 4.914 4.593 0.9974 -0.0712 -0.0088 Baa -0.0135 -7.224 -2.578 -2.410 0.7927 -0.3399 -0.5061 5 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 0.5237 0.8046 0.2799 Bcc 0.0258 13.770 4.913 4.593 0.3121 -0.4869 0.8158 Baa -0.0470 -6.311 -2.252 -2.105 0.7189 0.4270 0.5485 6 C(13) Bbb -0.0470 -6.311 -2.252 -2.105 -0.4173 0.8962 -0.1507 Bcc 0.0941 12.622 4.504 4.210 -0.5559 -0.1206 0.8225 Baa -0.0135 -7.224 -2.578 -2.410 0.5936 0.6362 0.4929 7 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 0.7155 -0.1368 -0.6851 Bcc 0.0258 13.768 4.913 4.592 -0.3684 0.7593 -0.5364 Baa -0.0135 -7.224 -2.578 -2.410 0.8005 -0.3422 0.4921 8 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 -0.5988 -0.4191 0.6825 Bcc 0.0258 13.770 4.914 4.593 0.0273 0.8410 0.5403 Baa -0.0135 -7.225 -2.578 -2.410 -0.2089 0.9779 0.0038 9 H(1) Bbb -0.0123 -6.548 -2.336 -2.184 -0.2612 -0.0595 0.9634 Bcc 0.0258 13.773 4.915 4.594 0.9424 0.2003 0.2679 Baa -0.0470 -6.311 -2.252 -2.105 -0.3940 0.9078 0.1438 10 C(13) Bbb -0.0470 -6.310 -2.252 -2.105 0.7184 0.4017 -0.5679 Bcc 0.0941 12.621 4.504 4.210 0.5733 0.1205 0.8104 Baa -0.0135 -7.223 -2.578 -2.409 -0.2084 0.9780 0.0035 11 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 0.2820 0.0567 0.9577 Bcc 0.0258 13.768 4.913 4.592 0.9365 0.2006 -0.2876 Baa -0.0135 -7.225 -2.578 -2.410 0.7912 -0.3407 -0.5078 12 H(1) Bbb -0.0123 -6.546 -2.336 -2.184 0.6113 0.4198 0.6709 Bcc 0.0258 13.771 4.914 4.593 0.0154 0.8413 -0.5404 Baa -0.0135 -7.225 -2.578 -2.410 0.5808 0.6368 -0.5070 13 H(1) Bbb -0.0123 -6.548 -2.336 -2.184 0.7315 -0.1350 0.6684 Bcc 0.0258 13.773 4.915 4.594 -0.3572 0.7591 0.5442 Baa -0.0470 -6.311 -2.252 -2.105 -0.4734 -0.5215 0.7099 14 C(13) Bbb -0.0470 -6.310 -2.252 -2.105 0.4854 0.5180 0.7043 Bcc 0.0941 12.621 4.504 4.210 0.7350 -0.6780 -0.0079 Baa -0.0135 -7.223 -2.577 -2.409 0.5808 0.6373 -0.5065 15 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 0.8093 -0.5192 0.2747 Bcc 0.0258 13.768 4.913 4.592 0.0879 0.5695 0.8173 Baa -0.0135 -7.224 -2.578 -2.410 0.0103 0.0010 0.9999 16 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 -0.4722 0.8815 0.0040 Bcc 0.0258 13.770 4.913 4.593 0.8814 0.4722 -0.0095 Baa -0.0135 -7.225 -2.578 -2.410 0.5934 0.6359 0.4934 17 H(1) Bbb -0.0123 -6.547 -2.336 -2.184 0.8018 -0.5209 -0.2930 Bcc 0.0258 13.773 4.914 4.594 -0.0707 -0.5695 0.8190 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009575 -0.000044331 -0.000004033 2 6 -0.024124333 0.000000251 0.000000161 3 1 -0.000652963 -0.010841094 0.018726308 4 1 -0.000650132 0.021639829 0.000023251 5 1 -0.000652295 -0.010799809 -0.018750337 6 6 0.008037766 0.011382646 -0.019688685 7 1 -0.009986962 0.018339710 0.005706649 8 1 0.020619013 -0.003289129 0.005716570 9 1 -0.009977644 -0.014120777 -0.013023755 10 6 0.008036270 0.011369934 0.019699453 11 1 -0.009986201 -0.014114915 0.013024279 12 1 0.020618403 -0.003302150 -0.005708418 13 1 -0.009977548 0.018341744 -0.005710966 14 6 0.008044929 -0.022737768 -0.000008632 15 1 -0.009989418 -0.004214253 -0.018736216 16 1 0.020613466 0.006602458 -0.000005818 17 1 -0.009981927 -0.004212348 0.018740188 ------------------------------------------------------------------- Cartesian Forces: Max 0.024124333 RMS 0.012485871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026087639 RMS 0.010411487 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=-2.56696064D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03238362 RMS(Int)= 0.00104863 Iteration 2 RMS(Cart)= 0.00137067 RMS(Int)= 0.00039709 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00039709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02608 0.00000 0.06808 0.06808 2.84598 R2 2.77790 0.02608 0.00000 0.06809 0.06809 2.84599 R3 2.77790 0.02609 0.00000 0.06810 0.06810 2.84600 R4 2.77790 0.02605 0.00000 0.06801 0.06801 2.84591 R5 2.02201 0.02062 0.00000 0.05181 0.05181 2.07381 R6 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R7 2.02201 0.02062 0.00000 0.05181 0.05181 2.07381 R8 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R9 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R10 2.02201 0.02062 0.00000 0.05180 0.05180 2.07381 R11 2.02201 0.02062 0.00000 0.05181 0.05181 2.07381 R12 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R13 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R14 2.02201 0.02061 0.00000 0.05180 0.05180 2.07381 R15 2.02201 0.02061 0.00000 0.05180 0.05180 2.07380 R16 2.02201 0.02061 0.00000 0.05180 0.05180 2.07381 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A7 1.91063 -0.00667 0.00000 -0.03592 -0.03662 1.87402 A8 1.91063 -0.00667 0.00000 -0.03595 -0.03665 1.87398 A9 1.91063 -0.00667 0.00000 -0.03592 -0.03663 1.87401 A10 1.91063 0.00667 0.00000 0.03594 0.03517 1.94580 A11 1.91063 0.00667 0.00000 0.03592 0.03516 1.94579 A12 1.91063 0.00667 0.00000 0.03593 0.03517 1.94580 A13 1.91063 -0.00666 0.00000 -0.03590 -0.03660 1.87404 A14 1.91063 -0.00667 0.00000 -0.03591 -0.03661 1.87402 A15 1.91063 -0.00667 0.00000 -0.03593 -0.03664 1.87400 A16 1.91063 0.00667 0.00000 0.03590 0.03514 1.94577 A17 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A18 1.91063 0.00667 0.00000 0.03593 0.03516 1.94580 A19 1.91063 -0.00667 0.00000 -0.03594 -0.03665 1.87399 A20 1.91063 -0.00667 0.00000 -0.03591 -0.03661 1.87402 A21 1.91063 -0.00666 0.00000 -0.03588 -0.03658 1.87405 A22 1.91063 0.00667 0.00000 0.03591 0.03514 1.94578 A23 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A24 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A25 1.91063 -0.00668 0.00000 -0.03598 -0.03669 1.87395 A26 1.91063 -0.00667 0.00000 -0.03594 -0.03664 1.87399 A27 1.91063 -0.00668 0.00000 -0.03597 -0.03667 1.87396 A28 1.91063 0.00668 0.00000 0.03596 0.03519 1.94583 A29 1.91063 0.00668 0.00000 0.03596 0.03519 1.94583 A30 1.91063 0.00668 0.00000 0.03597 0.03520 1.94584 D1 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D2 -1.04914 0.00001 0.00000 0.00036 0.00036 -1.04877 D3 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D4 -1.04914 0.00001 0.00000 0.00033 0.00033 -1.04880 D5 1.04526 0.00001 0.00000 0.00034 0.00034 1.04560 D6 3.13965 0.00001 0.00000 0.00033 0.00033 3.13999 D7 1.04526 0.00001 0.00000 0.00035 0.00035 1.04560 D8 3.13965 0.00001 0.00000 0.00035 0.00035 3.14000 D9 -1.04914 0.00001 0.00000 0.00035 0.00035 -1.04879 D10 1.04678 0.00000 0.00000 0.00002 0.00002 1.04680 D11 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D12 -1.04761 0.00000 0.00000 0.00002 0.00002 -1.04759 D13 -1.04762 0.00000 0.00000 0.00005 0.00005 -1.04756 D14 1.04678 0.00000 0.00000 0.00005 0.00005 1.04683 D15 3.14118 0.00000 0.00000 0.00005 0.00005 3.14123 D16 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D17 -1.04761 0.00000 0.00000 0.00002 0.00002 -1.04759 D18 1.04678 0.00000 0.00000 0.00003 0.00003 1.04681 D19 1.04691 0.00000 0.00000 0.00005 0.00005 1.04696 D20 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D21 -1.04749 0.00000 0.00000 0.00005 0.00005 -1.04743 D22 3.14130 0.00000 0.00000 0.00002 0.00002 3.14132 D23 -1.04749 0.00000 0.00000 0.00000 0.00000 -1.04749 D24 1.04691 0.00000 0.00000 0.00002 0.00002 1.04693 D25 -1.04749 0.00000 0.00000 0.00005 0.00005 -1.04744 D26 1.04691 0.00000 0.00000 0.00002 0.00002 1.04693 D27 3.14130 0.00000 0.00000 0.00005 0.00005 3.14135 D28 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 D29 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D30 -1.04743 0.00000 0.00000 0.00002 0.00002 -1.04741 D31 -1.04743 0.00000 0.00000 0.00000 0.00000 -1.04743 D32 1.04697 0.00000 0.00000 0.00000 0.00000 1.04697 D33 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D34 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D35 -1.04743 0.00000 0.00000 -0.00001 -0.00001 -1.04744 D36 1.04697 0.00000 0.00000 0.00001 0.00001 1.04698 Item Value Threshold Converged? Maximum Force 0.026088 0.000015 NO RMS Force 0.010411 0.000010 NO Maximum Displacement 0.073116 0.000060 NO RMS Displacement 0.032069 0.000040 NO Predicted change in Energy=-1.388199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030974 0.015451 -0.000002 2 6 0 -1.475053 0.015477 -0.000004 3 1 0 -1.802744 -0.509657 0.906182 4 1 0 -1.802681 1.062846 0.001683 5 1 0 -1.802734 -0.506729 -0.907884 6 6 0 0.532978 0.725440 -1.229653 7 1 0 0.148157 1.752592 -1.195046 8 1 0 1.629659 0.705708 -1.194667 9 1 0 0.148793 0.181460 -2.101893 10 6 0 0.532975 0.725388 1.229687 11 1 0 0.148239 0.181744 2.101895 12 1 0 1.629656 0.705058 1.195052 13 1 0 0.148707 1.752736 1.194809 14 6 0 0.532951 -1.404417 -0.000031 15 1 0 0.148214 -1.887896 -0.906969 16 1 0 1.629624 -1.364232 -0.000273 17 1 0 0.148601 -1.887814 0.907114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506027 0.000000 3 H 2.111737 1.097415 0.000000 4 H 2.111713 1.097418 1.814080 0.000000 5 H 2.111731 1.097415 1.814068 1.814077 0.000000 6 C 1.506033 2.459323 3.397478 2.661829 2.660324 7 H 2.111758 2.660921 3.652252 2.390330 2.998828 8 H 2.111747 3.397481 4.203817 3.652364 3.651517 9 H 2.111726 2.661272 3.651666 3.001687 2.389084 10 C 1.506038 2.459326 2.661874 2.660293 3.397477 11 H 2.111723 2.660958 2.390418 2.998887 3.652268 12 H 2.111752 3.397483 3.652444 3.651449 4.203816 13 H 2.111775 2.661248 3.001648 2.389019 3.651660 14 C 1.505990 2.459305 2.660318 3.397436 2.661854 15 H 2.111649 2.660904 2.998883 3.652194 2.390360 16 H 2.111683 3.397443 3.651454 4.203740 3.652418 17 H 2.111661 2.661133 2.388947 3.651534 3.001553 6 7 8 9 10 6 C 0.000000 7 H 1.097418 0.000000 8 H 1.097417 1.814061 0.000000 9 H 1.097413 1.814064 1.814073 0.000000 10 C 2.459340 2.661309 2.660939 3.397481 0.000000 11 H 3.397476 3.652039 3.651913 4.203789 1.097414 12 H 2.661262 3.000790 2.389719 3.651980 1.097416 13 H 2.661018 2.389855 2.999847 3.652007 1.097416 14 C 2.459321 3.397474 2.661306 2.660903 2.459324 15 H 2.661145 3.651868 3.000705 2.389577 3.397439 16 H 2.660966 3.651962 2.389818 2.999805 2.661194 17 H 3.397443 4.203764 3.652037 3.651852 2.660943 11 12 13 14 15 11 H 0.000000 12 H 1.814061 0.000000 13 H 1.814062 1.814067 0.000000 14 C 2.661203 2.660990 3.397484 0.000000 15 H 3.651941 3.651927 4.203769 1.097411 0.000000 16 H 3.000609 2.389720 3.651962 1.097409 1.814083 17 H 2.389680 2.999902 3.651899 1.097411 1.814084 16 17 16 H 0.000000 17 H 1.814089 0.000000 Stoichiometry C4H12N(2) 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 0.000002 0.000005 -0.000023 2 6 0 0.147693 1.133044 0.981062 3 1 0 -0.676314 1.834383 0.798153 4 1 0 0.093056 0.702788 1.989139 5 1 0 1.122743 1.601499 0.796268 6 6 0 1.112728 -0.993144 0.208854 7 1 0 1.032690 -1.363112 1.238924 8 1 0 0.972082 -1.801021 -0.520445 9 1 0 2.059738 -0.463568 0.044428 10 6 0 -1.326583 -0.679961 0.214375 11 1 0 -2.109791 0.071933 0.054506 12 1 0 -1.398127 -1.496316 -0.515534 13 1 0 -1.337772 -1.059319 1.244076 14 6 0 0.066161 0.540063 -1.404290 15 1 0 1.042726 1.026532 -1.522532 16 1 0 -0.044411 -0.311020 -2.088204 17 1 0 -0.756632 1.257175 -1.518622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564798 4.6564480 4.6563941 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6334439231 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= 5.88D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.625049 -0.413746 -0.572386 -0.332419 Ang=-102.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7509 S= 0.5004 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.246077492 A.U. after 17 cycles NFock= 17 Conv=0.53D-09 -V/T= 2.0087 = 0.0000 = 0.0000 = 0.5000 = 0.7510 S= 0.5005 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7510, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017763 0.000032630 -0.000002963 2 6 -0.014338756 -0.000001025 0.000003941 3 1 0.002380188 -0.001245744 0.002177641 4 1 0.002367965 0.002509163 -0.000012166 5 1 0.002372603 -0.001264742 -0.002168988 6 6 0.004771358 0.006763421 -0.011692057 7 1 -0.001971700 0.000970484 0.002666161 8 1 0.001571653 -0.001543297 0.002664864 9 1 -0.001977980 -0.002792600 0.000490457 10 6 0.004775308 0.006743914 0.011701689 11 1 -0.001972046 -0.002792129 -0.000486714 12 1 0.001573003 -0.001539518 -0.002665355 13 1 -0.001978791 0.000967468 -0.002669033 14 6 0.004772645 -0.013504030 -0.000010554 15 1 -0.001970391 0.001812546 -0.002175252 16 1 0.001581855 0.003071796 0.000000970 17 1 -0.001974677 0.001811663 0.002177359 ------------------------------------------------------------------- Cartesian Forces: Max 0.014338756 RMS 0.004348564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007221812 RMS 0.002460203 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-02 DEPred=-1.39D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5741D-01 Trust test= 1.12D+00 RLast= 2.86D-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 0.05172 Eigenvalues --- 0.05172 0.05172 0.06439 0.06439 0.06439 Eigenvalues --- 0.06439 0.06439 0.06439 0.06440 0.06440 Eigenvalues --- 0.13425 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33097 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 0.40344 RFO step: Lambda=-1.42590826D-03 EMin= 7.65814053D-03 Quartic linear search produced a step of 0.32363. Iteration 1 RMS(Cart)= 0.01555337 RMS(Int)= 0.00063395 Iteration 2 RMS(Cart)= 0.00059863 RMS(Int)= 0.00043571 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00043571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84598 0.00722 0.02203 0.00755 0.02958 2.87556 R2 2.84599 0.00719 0.02204 0.00746 0.02949 2.87548 R3 2.84600 0.00719 0.02204 0.00746 0.02950 2.87549 R4 2.84591 0.00722 0.02201 0.00758 0.02959 2.87550 R5 2.07381 0.00168 0.01677 -0.00854 0.00822 2.08204 R6 2.07382 0.00169 0.01677 -0.00853 0.00824 2.08206 R7 2.07381 0.00169 0.01677 -0.00853 0.00824 2.08205 R8 2.07382 0.00168 0.01677 -0.00854 0.00822 2.08204 R9 2.07382 0.00168 0.01677 -0.00854 0.00823 2.08204 R10 2.07381 0.00169 0.01677 -0.00853 0.00823 2.08204 R11 2.07381 0.00169 0.01677 -0.00852 0.00824 2.08205 R12 2.07382 0.00168 0.01677 -0.00854 0.00823 2.08204 R13 2.07382 0.00168 0.01677 -0.00854 0.00822 2.08204 R14 2.07381 0.00169 0.01676 -0.00852 0.00825 2.08205 R15 2.07380 0.00169 0.01676 -0.00851 0.00826 2.08206 R16 2.07381 0.00169 0.01676 -0.00850 0.00826 2.08207 A1 1.91062 0.00000 0.00000 0.00004 0.00003 1.91065 A2 1.91062 0.00000 -0.00001 0.00001 0.00000 1.91062 A3 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A4 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A5 1.91065 0.00000 0.00001 -0.00001 -0.00001 1.91065 A6 1.91065 0.00000 0.00001 -0.00003 -0.00002 1.91063 A7 1.87402 -0.00340 -0.01185 -0.01735 -0.02993 1.84408 A8 1.87398 -0.00338 -0.01186 -0.01717 -0.02977 1.84421 A9 1.87401 -0.00339 -0.01185 -0.01726 -0.02985 1.84416 A10 1.94580 0.00312 0.01138 0.01587 0.02638 1.97219 A11 1.94579 0.00312 0.01138 0.01586 0.02637 1.97216 A12 1.94580 0.00311 0.01138 0.01584 0.02635 1.97215 A13 1.87404 -0.00339 -0.01184 -0.01728 -0.02986 1.84418 A14 1.87402 -0.00340 -0.01185 -0.01734 -0.02993 1.84409 A15 1.87400 -0.00339 -0.01186 -0.01727 -0.02986 1.84414 A16 1.94577 0.00312 0.01137 0.01589 0.02639 1.97216 A17 1.94578 0.00312 0.01138 0.01590 0.02641 1.97219 A18 1.94580 0.00312 0.01138 0.01588 0.02639 1.97218 A19 1.87399 -0.00338 -0.01186 -0.01721 -0.02980 1.84418 A20 1.87402 -0.00339 -0.01185 -0.01730 -0.02988 1.84414 A21 1.87405 -0.00340 -0.01184 -0.01738 -0.02995 1.84410 A22 1.94578 0.00311 0.01137 0.01587 0.02637 1.97215 A23 1.94578 0.00312 0.01137 0.01589 0.02639 1.97217 A24 1.94578 0.00312 0.01138 0.01591 0.02642 1.97220 A25 1.87395 -0.00338 -0.01187 -0.01717 -0.02978 1.84417 A26 1.87399 -0.00339 -0.01186 -0.01724 -0.02983 1.84416 A27 1.87396 -0.00338 -0.01187 -0.01720 -0.02980 1.84416 A28 1.94583 0.00311 0.01139 0.01580 0.02632 1.97215 A29 1.94583 0.00311 0.01139 0.01580 0.02633 1.97215 A30 1.94584 0.00311 0.01139 0.01581 0.02633 1.97217 D1 3.14001 0.00001 0.00012 0.00127 0.00139 3.14140 D2 -1.04877 0.00001 0.00012 0.00129 0.00140 -1.04737 D3 1.04562 0.00001 0.00012 0.00131 0.00142 1.04704 D4 -1.04880 0.00001 0.00011 0.00131 0.00142 -1.04738 D5 1.04560 0.00001 0.00011 0.00133 0.00144 1.04703 D6 3.13999 0.00001 0.00011 0.00135 0.00146 3.14144 D7 1.04560 0.00001 0.00011 0.00127 0.00139 1.04699 D8 3.14000 0.00001 0.00011 0.00129 0.00140 3.14141 D9 -1.04879 0.00001 0.00011 0.00131 0.00142 -1.04737 D10 1.04680 0.00000 0.00001 0.00047 0.00047 1.04727 D11 3.14119 0.00000 0.00000 0.00045 0.00046 -3.14154 D12 -1.04759 0.00000 0.00001 0.00043 0.00043 -1.04716 D13 -1.04756 0.00000 0.00002 0.00042 0.00044 -1.04712 D14 1.04683 0.00000 0.00002 0.00041 0.00043 1.04725 D15 3.14123 0.00000 0.00002 0.00039 0.00040 -3.14155 D16 3.14120 0.00000 0.00001 0.00046 0.00046 -3.14152 D17 -1.04759 0.00000 0.00001 0.00044 0.00045 -1.04715 D18 1.04681 0.00000 0.00001 0.00042 0.00043 1.04723 D19 1.04696 0.00000 0.00002 0.00008 0.00009 1.04705 D20 3.14133 0.00000 0.00001 0.00010 0.00010 3.14144 D21 -1.04743 0.00000 0.00002 0.00008 0.00009 -1.04734 D22 3.14132 0.00000 0.00001 0.00014 0.00014 3.14146 D23 -1.04749 0.00000 0.00000 0.00015 0.00015 -1.04734 D24 1.04693 0.00000 0.00001 0.00014 0.00014 1.04707 D25 -1.04744 0.00000 0.00002 0.00011 0.00013 -1.04731 D26 1.04693 0.00000 0.00001 0.00013 0.00014 1.04707 D27 3.14135 0.00000 0.00002 0.00011 0.00013 3.14148 D28 1.04696 0.00000 0.00000 0.00023 0.00023 1.04720 D29 3.14136 0.00000 0.00000 0.00022 0.00022 3.14158 D30 -1.04741 0.00000 0.00001 0.00021 0.00022 -1.04719 D31 -1.04743 0.00000 0.00000 0.00021 0.00021 -1.04722 D32 1.04697 0.00000 0.00000 0.00020 0.00020 1.04717 D33 3.14138 0.00000 0.00001 0.00019 0.00019 3.14158 D34 3.14135 0.00000 0.00000 0.00022 0.00021 3.14156 D35 -1.04744 0.00000 0.00000 0.00021 0.00020 -1.04724 D36 1.04698 0.00000 0.00000 0.00019 0.00020 1.04717 Item Value Threshold Converged? Maximum Force 0.007222 0.000015 NO RMS Force 0.002460 0.000010 NO Maximum Displacement 0.034547 0.000060 NO RMS Displacement 0.015801 0.000040 NO Predicted change in Energy=-1.479874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030971 0.015495 -0.000014 2 6 0 -1.490710 0.015476 -0.000006 3 1 0 -1.788063 -0.515257 0.918576 4 1 0 -1.788229 1.076324 0.000308 5 1 0 -1.788155 -0.514704 -0.918889 6 6 0 0.538194 0.732959 -1.242333 7 1 0 0.137315 1.757243 -1.178811 8 1 0 1.637525 0.696276 -1.178910 9 1 0 0.137215 0.166046 -2.097742 10 6 0 0.538165 0.732653 1.242502 11 1 0 0.137110 0.165613 2.097795 12 1 0 1.637502 0.695936 1.179185 13 1 0 0.137297 1.756947 1.179122 14 6 0 0.538184 -1.419132 -0.000171 15 1 0 0.137232 -1.876286 -0.918952 16 1 0 1.637528 -1.345951 -0.000179 17 1 0 0.137236 -1.876483 0.918520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521682 0.000000 3 H 2.105799 1.101766 0.000000 4 H 2.105908 1.101779 1.837484 0.000000 5 H 2.105864 1.101775 1.837465 1.837469 0.000000 6 C 1.521639 2.484877 3.411604 2.659756 2.659545 7 H 2.105838 2.659662 3.642852 2.358324 2.989438 8 H 2.105771 3.411621 4.195463 3.642909 3.642714 9 H 2.105806 2.659570 3.642670 2.989608 2.358001 10 C 1.521646 2.484855 2.659614 2.659561 3.411638 11 H 2.105850 2.659532 2.358057 2.989277 3.642782 12 H 2.105814 3.411632 3.642718 3.642812 4.195556 13 H 2.105782 2.659600 2.989616 2.358071 3.642720 14 C 1.521650 2.484856 2.659418 3.411670 2.659677 15 H 2.105843 2.659590 2.989259 3.642848 2.358181 16 H 2.105840 3.411651 3.642641 4.195620 3.642843 17 H 2.105844 2.659588 2.357904 3.642746 2.989589 6 7 8 9 10 6 C 0.000000 7 H 1.101770 0.000000 8 H 1.101770 1.837466 0.000000 9 H 1.101770 1.837482 1.837478 0.000000 10 C 2.484835 2.659553 2.659539 3.411603 0.000000 11 H 3.411629 3.642724 3.642753 4.195538 1.101775 12 H 2.659624 2.989495 2.358095 3.642787 1.101770 13 H 2.659458 2.357933 2.989318 3.642637 1.101767 14 C 2.484846 3.411634 2.659498 2.659581 2.484837 15 H 2.659605 3.642809 2.989403 2.358107 3.411626 16 H 2.659577 3.642750 2.357986 2.989456 2.659596 17 H 3.411633 4.195565 3.642687 3.642769 2.659568 11 12 13 14 15 11 H 0.000000 12 H 1.837461 0.000000 13 H 1.837472 1.837487 0.000000 14 C 2.659650 2.659491 3.411586 0.000000 15 H 3.642817 3.642707 4.195509 1.101776 0.000000 16 H 2.989578 2.358008 3.642722 1.101778 1.837467 17 H 2.358145 2.989329 3.642764 1.101781 1.837472 16 17 16 H 0.000000 17 H 1.837485 0.000000 Stoichiometry C4H12N(2) 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 -0.000009 -0.000007 2 6 0 1.480849 -0.279664 -0.210613 3 1 0 2.010365 0.362814 0.510999 4 1 0 1.612466 -1.354520 -0.007445 5 1 0 1.688104 -0.011223 -1.258894 6 6 0 -0.818356 -0.849300 -0.961467 7 1 0 -0.569620 -1.895142 -0.720129 8 1 0 -1.871608 -0.599080 -0.756658 9 1 0 -0.493742 -0.551660 -1.971385 10 6 0 -0.382474 -0.343938 1.432070 11 1 0 0.242271 0.301534 2.070011 12 1 0 -1.457954 -0.119444 1.514785 13 1 0 -0.156007 -1.415580 1.551168 14 6 0 -0.280011 1.472890 -0.259986 15 1 0 0.017117 1.652097 -1.305696 16 1 0 -1.360761 1.604561 -0.091004 17 1 0 0.339413 2.025778 0.464273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007744 4.6007221 4.6006926 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 212.4497515674 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= 5.99D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.618336 -0.290592 -0.610136 0.401188 Ang=-103.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7511 S= 0.5005 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.247662934 A.U. after 17 cycles NFock= 17 Conv=0.34D-09 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008047 0.000015361 0.000018428 2 6 -0.002513283 -0.000004941 -0.000012432 3 1 -0.000138302 0.000528169 -0.000907495 4 1 -0.000125242 -0.001061223 -0.000005265 5 1 -0.000125104 0.000526166 0.000915282 6 6 0.000840460 0.001179276 -0.002045099 7 1 0.000539548 -0.000816258 -0.000410717 8 1 -0.000944399 0.000240362 -0.000416463 9 1 0.000542626 0.000767581 0.000499644 10 6 0.000830862 0.001177348 0.002045597 11 1 0.000540008 0.000762371 -0.000506660 12 1 -0.000953007 0.000246615 0.000416636 13 1 0.000538446 -0.000812986 0.000415727 14 6 0.000842800 -0.002385901 -0.000007249 15 1 0.000542855 0.000055215 0.000916976 16 1 -0.000954106 -0.000472152 -0.000000354 17 1 0.000543885 0.000054998 -0.000916554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513283 RMS 0.000872719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915835 RMS 0.000784718 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-03 DEPred=-1.48D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5858D-01 Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06739 0.06739 0.06739 Eigenvalues --- 0.06739 0.06739 0.06740 0.06740 0.06740 Eigenvalues --- 0.13593 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29384 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 0.42483 RFO step: Lambda=-1.49369930D-04 EMin= 7.65795630D-03 Quartic linear search produced a step of -0.01974. Iteration 1 RMS(Cart)= 0.00533424 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87556 0.00290 -0.00058 0.00978 0.00920 2.88476 R2 2.87548 0.00291 -0.00058 0.00980 0.00922 2.88470 R3 2.87549 0.00290 -0.00058 0.00978 0.00920 2.88469 R4 2.87550 0.00292 -0.00058 0.00982 0.00924 2.88474 R5 2.08204 -0.00097 -0.00016 -0.00183 -0.00199 2.08004 R6 2.08206 -0.00099 -0.00016 -0.00187 -0.00203 2.08003 R7 2.08205 -0.00099 -0.00016 -0.00186 -0.00203 2.08003 R8 2.08204 -0.00098 -0.00016 -0.00185 -0.00201 2.08003 R9 2.08204 -0.00098 -0.00016 -0.00184 -0.00200 2.08004 R10 2.08204 -0.00098 -0.00016 -0.00185 -0.00201 2.08003 R11 2.08205 -0.00098 -0.00016 -0.00186 -0.00202 2.08003 R12 2.08204 -0.00098 -0.00016 -0.00185 -0.00201 2.08003 R13 2.08204 -0.00098 -0.00016 -0.00184 -0.00200 2.08003 R14 2.08205 -0.00098 -0.00016 -0.00186 -0.00202 2.08003 R15 2.08206 -0.00098 -0.00016 -0.00186 -0.00202 2.08003 R16 2.08207 -0.00098 -0.00016 -0.00186 -0.00202 2.08004 A1 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A2 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A3 1.91062 0.00000 0.00000 -0.00002 -0.00001 1.91060 A4 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A5 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A6 1.91063 0.00000 0.00000 0.00006 0.00006 1.91068 A7 1.84408 0.00051 0.00059 0.00138 0.00198 1.84607 A8 1.84421 0.00049 0.00059 0.00125 0.00185 1.84606 A9 1.84416 0.00049 0.00059 0.00129 0.00189 1.84605 A10 1.97219 -0.00042 -0.00052 -0.00112 -0.00163 1.97055 A11 1.97216 -0.00042 -0.00052 -0.00109 -0.00160 1.97056 A12 1.97215 -0.00042 -0.00052 -0.00111 -0.00163 1.97053 A13 1.84418 0.00050 0.00059 0.00130 0.00189 1.84607 A14 1.84409 0.00051 0.00059 0.00139 0.00199 1.84608 A15 1.84414 0.00050 0.00059 0.00133 0.00193 1.84606 A16 1.97216 -0.00042 -0.00052 -0.00112 -0.00163 1.97053 A17 1.97219 -0.00042 -0.00052 -0.00114 -0.00165 1.97054 A18 1.97218 -0.00043 -0.00052 -0.00114 -0.00165 1.97053 A19 1.84418 0.00049 0.00059 0.00127 0.00187 1.84605 A20 1.84414 0.00051 0.00059 0.00138 0.00198 1.84612 A21 1.84410 0.00050 0.00059 0.00135 0.00195 1.84605 A22 1.97215 -0.00042 -0.00052 -0.00112 -0.00163 1.97052 A23 1.97217 -0.00042 -0.00052 -0.00112 -0.00163 1.97054 A24 1.97220 -0.00043 -0.00052 -0.00115 -0.00167 1.97054 A25 1.84417 0.00050 0.00059 0.00130 0.00190 1.84606 A26 1.84416 0.00050 0.00059 0.00131 0.00190 1.84606 A27 1.84416 0.00050 0.00059 0.00132 0.00192 1.84608 A28 1.97215 -0.00042 -0.00052 -0.00111 -0.00162 1.97053 A29 1.97215 -0.00042 -0.00052 -0.00111 -0.00162 1.97053 A30 1.97217 -0.00042 -0.00052 -0.00111 -0.00162 1.97055 D1 3.14140 0.00000 -0.00003 0.00037 0.00035 -3.14144 D2 -1.04737 0.00000 -0.00003 0.00037 0.00034 -1.04703 D3 1.04704 0.00000 -0.00003 0.00032 0.00029 1.04734 D4 -1.04738 0.00000 -0.00003 0.00038 0.00036 -1.04703 D5 1.04703 0.00000 -0.00003 0.00038 0.00035 1.04738 D6 3.14144 0.00000 -0.00003 0.00033 0.00030 -3.14144 D7 1.04699 0.00001 -0.00003 0.00045 0.00042 1.04741 D8 3.14141 0.00001 -0.00003 0.00044 0.00041 -3.14137 D9 -1.04737 0.00000 -0.00003 0.00040 0.00037 -1.04700 D10 1.04727 0.00000 -0.00001 0.00014 0.00014 1.04740 D11 -3.14154 0.00000 -0.00001 0.00016 0.00016 -3.14138 D12 -1.04716 0.00000 -0.00001 0.00018 0.00017 -1.04699 D13 -1.04712 0.00000 -0.00001 0.00014 0.00013 -1.04699 D14 1.04725 0.00000 -0.00001 0.00016 0.00015 1.04741 D15 -3.14155 0.00000 -0.00001 0.00018 0.00017 -3.14138 D16 -3.14152 0.00000 -0.00001 0.00009 0.00008 -3.14145 D17 -1.04715 0.00000 -0.00001 0.00011 0.00010 -1.04705 D18 1.04723 0.00000 -0.00001 0.00012 0.00011 1.04734 D19 1.04705 0.00000 0.00000 0.00023 0.00023 1.04728 D20 3.14144 0.00000 0.00000 0.00023 0.00023 -3.14152 D21 -1.04734 0.00000 0.00000 0.00024 0.00024 -1.04711 D22 3.14146 0.00000 0.00000 0.00021 0.00021 -3.14151 D23 -1.04734 0.00000 0.00000 0.00021 0.00021 -1.04713 D24 1.04707 0.00000 0.00000 0.00022 0.00022 1.04729 D25 -1.04731 0.00000 0.00000 0.00021 0.00021 -1.04710 D26 1.04707 0.00000 0.00000 0.00021 0.00021 1.04728 D27 3.14148 0.00000 0.00000 0.00022 0.00022 -3.14149 D28 1.04720 0.00000 0.00000 -0.00016 -0.00017 1.04703 D29 3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14141 D30 -1.04719 0.00000 0.00000 -0.00016 -0.00017 -1.04736 D31 -1.04722 0.00000 0.00000 -0.00010 -0.00010 -1.04732 D32 1.04717 0.00000 0.00000 -0.00010 -0.00010 1.04706 D33 3.14158 0.00000 0.00000 -0.00009 -0.00010 3.14148 D34 3.14156 0.00000 0.00000 -0.00013 -0.00014 3.14143 D35 -1.04724 0.00000 0.00000 -0.00014 -0.00014 -1.04738 D36 1.04717 0.00000 0.00000 -0.00013 -0.00013 1.04704 Item Value Threshold Converged? Maximum Force 0.002916 0.000015 NO RMS Force 0.000785 0.000010 NO Maximum Displacement 0.012847 0.000060 NO RMS Displacement 0.005332 0.000040 NO Predicted change in Energy=-7.537525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030984 0.015494 0.000022 2 6 0 -1.495566 0.015476 -0.000033 3 1 0 -1.794772 -0.514127 0.917333 4 1 0 -1.794752 1.074739 -0.000099 5 1 0 -1.794685 -0.514186 -0.917385 6 6 0 0.539842 0.735252 -1.246279 7 1 0 0.140388 1.759059 -1.184564 8 1 0 1.638261 0.699569 -1.184874 9 1 0 0.140076 0.170323 -2.102199 10 6 0 0.539761 0.734942 1.246530 11 1 0 0.140181 0.169617 2.102273 12 1 0 1.638178 0.699553 1.185074 13 1 0 0.140046 1.758670 1.185182 14 6 0 0.539803 -1.423751 -0.000207 15 1 0 0.140063 -1.882249 -0.917562 16 1 0 1.638217 -1.352749 -0.000349 17 1 0 0.140289 -1.882477 0.917138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526550 0.000000 3 H 2.110769 1.100711 0.000000 4 H 2.110761 1.100705 1.834715 0.000000 5 H 2.110750 1.100704 1.834718 1.834692 0.000000 6 C 1.526517 2.492808 3.419443 2.668061 2.668199 7 H 2.110742 2.668247 3.651054 2.369814 2.997254 8 H 2.110752 3.419459 4.204527 3.651030 3.651009 9 H 2.110735 2.668033 3.650984 2.996723 2.369733 10 C 1.526514 2.492811 2.668068 2.668239 3.419428 11 H 2.110720 2.668167 2.369732 2.997195 3.650976 12 H 2.110772 3.419472 3.651007 3.651083 4.204526 13 H 2.110726 2.668086 2.996810 2.369830 3.651006 14 C 1.526539 2.492809 2.668246 3.419444 2.668025 15 H 2.110755 2.668052 2.997029 3.650894 2.369567 16 H 2.110755 3.419449 3.651142 4.204518 3.650885 17 H 2.110769 2.668229 2.369988 3.651142 2.996969 6 7 8 9 10 6 C 0.000000 7 H 1.100706 0.000000 8 H 1.100712 1.834705 0.000000 9 H 1.100707 1.834703 1.834705 0.000000 10 C 2.492810 2.668058 2.668273 3.419434 0.000000 11 H 3.419426 3.650976 3.651086 4.204472 1.100705 12 H 2.668163 2.996851 2.369948 3.651103 1.100704 13 H 2.668188 2.369746 2.997250 3.650988 1.100706 14 C 2.492787 3.419432 2.668058 2.668187 2.492852 15 H 2.668181 3.651084 2.996971 2.369898 3.419465 16 H 2.668055 3.650919 2.369622 2.996990 2.668290 17 H 3.419433 4.204514 3.650937 3.651080 2.668138 11 12 13 14 15 11 H 0.000000 12 H 1.834688 0.000000 13 H 1.834706 1.834702 0.000000 14 C 2.668134 2.668283 3.419467 0.000000 15 H 3.650966 3.651181 4.204500 1.100706 0.000000 16 H 2.997121 2.370057 3.651155 1.100706 1.834697 17 H 2.369733 2.997055 3.651000 1.100711 1.834700 16 17 16 H 0.000000 17 H 1.834716 0.000000 Stoichiometry C4H12N(2) 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 0.000018 -0.000019 0.000014 2 6 0 0.149838 1.397065 -0.596698 3 1 0 0.394117 2.058708 0.248359 4 1 0 0.965481 1.322429 -1.332025 5 1 0 -0.822007 1.631446 -1.057275 6 6 0 -0.341709 -0.992674 -1.108189 7 1 0 0.498408 -0.949497 -1.818044 8 1 0 -0.435334 -1.971906 -0.614321 9 1 0 -1.289134 -0.640277 -1.543800 10 6 0 1.310332 -0.412064 0.666001 11 1 0 1.497104 0.338842 1.448823 12 1 0 1.135491 -1.419999 1.072262 13 1 0 2.068848 -0.397277 -0.131489 14 6 0 -1.118470 0.007686 1.038881 15 1 0 -2.027612 0.310745 0.497432 16 1 0 -1.173695 -1.020966 1.426671 17 1 0 -0.811744 0.737810 1.803342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740298 4.5739527 4.5739033 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.9599052357 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= 6.06D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.689577 -0.274052 -0.349599 -0.571979 Ang= -92.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247752133 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008032 -0.000002770 0.000003846 2 6 -0.001121599 0.000003902 0.000004361 3 1 0.000165687 0.000275924 -0.000479817 4 1 0.000164693 -0.000543520 0.000002440 5 1 0.000166067 0.000273628 0.000472726 6 6 0.000381240 0.000533181 -0.000923349 7 1 0.000198481 -0.000533861 -0.000026116 8 1 -0.000578309 0.000012382 -0.000018697 9 1 0.000206089 0.000286053 0.000448483 10 6 0.000376837 0.000525394 0.000910888 11 1 0.000202470 0.000287798 -0.000444248 12 1 -0.000570613 0.000011000 0.000022742 13 1 0.000204402 -0.000532988 0.000022416 14 6 0.000374436 -0.001062745 0.000005809 15 1 0.000205214 0.000246495 0.000471846 16 1 -0.000571173 -0.000031438 0.000004529 17 1 0.000204108 0.000251565 -0.000477859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121599 RMS 0.000419741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633846 RMS 0.000259335 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= -8.92D-05 DEPred=-7.54D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4791D-02 Trust test= 1.18D+00 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05173 0.06720 0.06720 0.06720 Eigenvalues --- 0.06720 0.06720 0.06720 0.06720 0.06721 Eigenvalues --- 0.13324 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24454 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 0.37231 0.39472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.06888629D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32026 -0.32026 Iteration 1 RMS(Cart)= 0.00129887 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88476 0.00063 0.00295 0.00055 0.00349 2.88825 R2 2.88470 0.00063 0.00295 0.00057 0.00353 2.88823 R3 2.88469 0.00063 0.00295 0.00055 0.00350 2.88819 R4 2.88474 0.00063 0.00296 0.00057 0.00352 2.88826 R5 2.08004 -0.00058 -0.00064 -0.00117 -0.00181 2.07823 R6 2.08003 -0.00057 -0.00065 -0.00113 -0.00178 2.07825 R7 2.08003 -0.00057 -0.00065 -0.00114 -0.00179 2.07824 R8 2.08003 -0.00057 -0.00064 -0.00114 -0.00178 2.07825 R9 2.08004 -0.00058 -0.00064 -0.00118 -0.00182 2.07823 R10 2.08003 -0.00057 -0.00064 -0.00114 -0.00179 2.07825 R11 2.08003 -0.00057 -0.00065 -0.00113 -0.00177 2.07826 R12 2.08003 -0.00057 -0.00065 -0.00114 -0.00179 2.07824 R13 2.08003 -0.00057 -0.00064 -0.00115 -0.00179 2.07824 R14 2.08003 -0.00057 -0.00065 -0.00114 -0.00179 2.07824 R15 2.08003 -0.00057 -0.00065 -0.00114 -0.00179 2.07824 R16 2.08004 -0.00058 -0.00065 -0.00117 -0.00181 2.07823 A1 1.91062 0.00000 -0.00001 -0.00002 -0.00003 1.91059 A2 1.91063 0.00000 0.00000 0.00001 0.00002 1.91064 A3 1.91060 0.00000 0.00000 0.00006 0.00005 1.91065 A4 1.91066 0.00000 0.00001 -0.00002 -0.00002 1.91064 A5 1.91061 0.00000 -0.00001 0.00004 0.00003 1.91064 A6 1.91068 0.00000 0.00002 -0.00007 -0.00005 1.91063 A7 1.84607 -0.00001 0.00063 -0.00103 -0.00040 1.84567 A8 1.84606 -0.00001 0.00059 -0.00099 -0.00040 1.84567 A9 1.84605 -0.00001 0.00060 -0.00102 -0.00042 1.84563 A10 1.97055 0.00001 -0.00052 0.00086 0.00034 1.97089 A11 1.97056 0.00001 -0.00051 0.00085 0.00033 1.97089 A12 1.97053 0.00001 -0.00052 0.00088 0.00036 1.97089 A13 1.84607 -0.00001 0.00061 -0.00101 -0.00040 1.84567 A14 1.84608 -0.00002 0.00064 -0.00109 -0.00045 1.84563 A15 1.84606 -0.00001 0.00062 -0.00098 -0.00036 1.84570 A16 1.97053 0.00001 -0.00052 0.00089 0.00037 1.97090 A17 1.97054 0.00001 -0.00053 0.00085 0.00032 1.97086 A18 1.97053 0.00001 -0.00053 0.00087 0.00035 1.97088 A19 1.84605 0.00000 0.00060 -0.00094 -0.00034 1.84571 A20 1.84612 -0.00002 0.00063 -0.00106 -0.00043 1.84569 A21 1.84605 -0.00001 0.00063 -0.00102 -0.00040 1.84565 A22 1.97052 0.00001 -0.00052 0.00085 0.00033 1.97084 A23 1.97054 0.00001 -0.00052 0.00086 0.00034 1.97088 A24 1.97054 0.00001 -0.00053 0.00087 0.00033 1.97087 A25 1.84606 -0.00001 0.00061 -0.00099 -0.00038 1.84568 A26 1.84606 -0.00001 0.00061 -0.00096 -0.00035 1.84571 A27 1.84608 -0.00002 0.00061 -0.00105 -0.00044 1.84564 A28 1.97053 0.00001 -0.00052 0.00085 0.00033 1.97086 A29 1.97053 0.00001 -0.00052 0.00088 0.00036 1.97089 A30 1.97055 0.00001 -0.00052 0.00082 0.00031 1.97086 D1 -3.14144 0.00000 0.00011 -0.00023 -0.00011 -3.14155 D2 -1.04703 0.00000 0.00011 -0.00023 -0.00012 -1.04715 D3 1.04734 0.00000 0.00009 -0.00019 -0.00010 1.04724 D4 -1.04703 0.00000 0.00011 -0.00026 -0.00014 -1.04717 D5 1.04738 0.00000 0.00011 -0.00026 -0.00014 1.04724 D6 -3.14144 0.00000 0.00010 -0.00022 -0.00013 -3.14156 D7 1.04741 0.00000 0.00013 -0.00030 -0.00016 1.04725 D8 -3.14137 0.00000 0.00013 -0.00030 -0.00016 -3.14153 D9 -1.04700 0.00000 0.00012 -0.00026 -0.00015 -1.04715 D10 1.04740 0.00000 0.00004 -0.00044 -0.00040 1.04700 D11 -3.14138 0.00000 0.00005 -0.00045 -0.00040 3.14141 D12 -1.04699 0.00000 0.00005 -0.00045 -0.00040 -1.04739 D13 -1.04699 0.00000 0.00004 -0.00044 -0.00039 -1.04738 D14 1.04741 0.00000 0.00005 -0.00044 -0.00039 1.04702 D15 -3.14138 0.00000 0.00005 -0.00045 -0.00039 3.14141 D16 -3.14145 0.00000 0.00002 -0.00036 -0.00034 3.14140 D17 -1.04705 0.00000 0.00003 -0.00037 -0.00033 -1.04738 D18 1.04734 0.00000 0.00004 -0.00037 -0.00034 1.04701 D19 1.04728 0.00000 0.00007 -0.00012 -0.00004 1.04724 D20 -3.14152 0.00000 0.00007 -0.00012 -0.00005 -3.14156 D21 -1.04711 0.00000 0.00008 -0.00015 -0.00007 -1.04717 D22 -3.14151 0.00000 0.00007 -0.00015 -0.00008 3.14159 D23 -1.04713 0.00000 0.00007 -0.00015 -0.00008 -1.04721 D24 1.04729 0.00000 0.00007 -0.00017 -0.00011 1.04718 D25 -1.04710 0.00000 0.00007 -0.00015 -0.00009 -1.04719 D26 1.04728 0.00000 0.00007 -0.00016 -0.00009 1.04719 D27 -3.14149 0.00000 0.00007 -0.00018 -0.00011 3.14158 D28 1.04703 0.00000 -0.00005 0.00029 0.00023 1.04726 D29 3.14141 0.00000 -0.00006 0.00031 0.00026 -3.14152 D30 -1.04736 0.00000 -0.00005 0.00027 0.00022 -1.04714 D31 -1.04732 0.00000 -0.00003 0.00025 0.00022 -1.04710 D32 1.04706 0.00000 -0.00003 0.00028 0.00024 1.04731 D33 3.14148 0.00000 -0.00003 0.00024 0.00021 -3.14150 D34 3.14143 0.00000 -0.00004 0.00030 0.00025 -3.14150 D35 -1.04738 0.00000 -0.00004 0.00032 0.00028 -1.04710 D36 1.04704 0.00000 -0.00004 0.00028 0.00024 1.04728 Item Value Threshold Converged? Maximum Force 0.000634 0.000015 NO RMS Force 0.000259 0.000010 NO Maximum Displacement 0.003533 0.000060 NO RMS Displacement 0.001299 0.000040 NO Predicted change in Energy=-1.062827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030963 0.015479 0.000014 2 6 0 -1.497435 0.015524 -0.000003 3 1 0 -1.795961 -0.513792 0.916602 4 1 0 -1.795902 1.074010 0.000087 5 1 0 -1.795896 -0.513620 -0.916733 6 6 0 0.540399 0.736132 -1.247820 7 1 0 0.140772 1.758848 -1.185945 8 1 0 1.637828 0.700564 -1.185884 9 1 0 0.141083 0.171221 -2.102745 10 6 0 0.540441 0.735778 1.248011 11 1 0 0.141001 0.170748 2.102806 12 1 0 1.637878 0.700086 1.186180 13 1 0 0.140981 1.758567 1.186310 14 6 0 0.540417 -1.425519 -0.000194 15 1 0 0.141014 -1.883214 -0.916962 16 1 0 1.637860 -1.354180 -0.000095 17 1 0 0.140873 -1.883478 0.916370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528398 0.000000 3 H 2.111378 1.099754 0.000000 4 H 2.111380 1.099762 1.833335 0.000000 5 H 2.111347 1.099757 1.833335 1.833338 0.000000 6 C 1.528383 2.495815 3.421347 2.670157 2.670164 7 H 2.111372 2.670086 3.651922 2.371999 2.997878 8 H 2.111328 3.421325 4.205474 3.651916 3.652006 9 H 2.111392 2.670301 3.652101 2.998140 2.372240 10 C 1.528364 2.495845 2.670212 2.670246 3.421342 11 H 2.111387 2.670276 2.372235 2.998150 3.652061 12 H 2.111363 3.421381 3.652044 3.652052 4.205489 13 H 2.111341 2.670196 2.998017 2.372184 3.652002 14 C 1.528403 2.495885 2.670285 3.421408 2.670199 15 H 2.111395 2.670306 2.998190 3.652095 2.372216 16 H 2.111417 3.421427 3.652083 4.205571 3.652047 17 H 2.111356 2.670206 2.372207 3.652042 2.997975 6 7 8 9 10 6 C 0.000000 7 H 1.099763 0.000000 8 H 1.099750 1.833342 0.000000 9 H 1.099761 1.833325 1.833325 0.000000 10 C 2.495831 2.670308 2.670082 3.421370 0.000000 11 H 3.421385 3.652115 3.651941 4.205551 1.099767 12 H 2.670227 2.998212 2.372063 3.652002 1.099757 13 H 2.670186 2.372255 2.997870 3.652061 1.099760 14 C 2.495858 3.421391 2.670280 2.670163 2.495841 15 H 2.670197 3.651981 2.998112 2.372085 3.421369 16 H 2.670327 3.652185 2.372355 2.998054 2.670210 17 H 3.421359 4.205504 3.652070 3.651965 2.670233 11 12 13 14 15 11 H 0.000000 12 H 1.833315 0.000000 13 H 1.833339 1.833326 0.000000 14 C 2.670245 2.670225 3.421366 0.000000 15 H 3.652090 3.652019 4.205511 1.099760 0.000000 16 H 2.998030 2.372184 3.652040 1.099759 1.833322 17 H 2.372230 2.998103 3.652035 1.099751 1.833332 16 17 16 H 0.000000 17 H 1.833312 0.000000 Stoichiometry C4H12N(2) 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 -0.000008 -0.000010 0.000002 2 6 0 0.988362 0.216058 1.145620 3 1 0 0.491633 -0.173949 2.045962 4 1 0 1.889676 -0.352301 0.873450 5 1 0 1.162849 1.301032 1.188631 6 6 0 0.609636 0.516328 -1.302950 7 1 0 1.529809 -0.066810 -1.453645 8 1 0 -0.146489 0.331858 -2.079929 9 1 0 0.802780 1.586463 -1.138686 10 6 0 -0.304295 -1.491603 -0.135854 11 1 0 -0.737041 -1.797013 0.827962 12 1 0 -1.015200 -1.576421 -0.970651 13 1 0 0.661057 -1.975379 -0.344488 14 6 0 -1.293692 0.759228 0.293187 15 1 0 -1.006103 1.817296 0.378366 16 1 0 -1.955645 0.562850 -0.562805 17 1 0 -1.677330 0.342381 1.235796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656711 4.5655671 4.5655199 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8266998777 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.663815 -0.467065 0.353867 0.464735 Ang= -96.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247764848 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010401 -0.000019183 0.000009322 2 6 -0.000068450 -0.000003504 -0.000001376 3 1 0.000024662 0.000027362 -0.000050402 4 1 0.000025998 -0.000067301 0.000004267 5 1 0.000020045 0.000031521 0.000054724 6 6 0.000026748 0.000047048 -0.000072008 7 1 0.000025571 -0.000068281 0.000006522 8 1 -0.000060179 0.000003158 -0.000003685 9 1 0.000019092 0.000033774 0.000057198 10 6 0.000026867 0.000037599 0.000069085 11 1 0.000018336 0.000031926 -0.000063475 12 1 -0.000066034 -0.000001256 -0.000005133 13 1 0.000019407 -0.000066768 -0.000001104 14 6 0.000028558 -0.000064544 -0.000008945 15 1 0.000020187 0.000039699 0.000056521 16 1 -0.000070225 0.000009089 -0.000001843 17 1 0.000019815 0.000029661 -0.000049668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072008 RMS 0.000039897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074248 RMS 0.000026581 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= -1.27D-05 DEPred=-1.06D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-03 DXNew= 8.4853D-01 2.8957D-02 Trust test= 1.20D+00 RLast= 9.65D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06724 0.06724 0.06724 Eigenvalues --- 0.06724 0.06724 0.06724 0.06725 0.06725 Eigenvalues --- 0.13109 0.14614 0.14616 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.24062 Eigenvalues --- 0.35740 0.35740 0.35747 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.02723091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12973 -0.15773 0.02800 Iteration 1 RMS(Cart)= 0.00013575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88825 0.00000 0.00020 -0.00009 0.00011 2.88836 R2 2.88823 0.00002 0.00020 -0.00002 0.00018 2.88840 R3 2.88819 0.00000 0.00020 -0.00008 0.00011 2.88830 R4 2.88826 -0.00001 0.00020 -0.00013 0.00007 2.88833 R5 2.07823 -0.00006 -0.00018 -0.00002 -0.00020 2.07803 R6 2.07825 -0.00007 -0.00017 -0.00005 -0.00022 2.07803 R7 2.07824 -0.00007 -0.00018 -0.00003 -0.00021 2.07803 R8 2.07825 -0.00007 -0.00017 -0.00006 -0.00023 2.07802 R9 2.07823 -0.00006 -0.00018 -0.00001 -0.00019 2.07804 R10 2.07825 -0.00007 -0.00018 -0.00004 -0.00022 2.07803 R11 2.07826 -0.00007 -0.00017 -0.00006 -0.00023 2.07803 R12 2.07824 -0.00007 -0.00018 -0.00003 -0.00021 2.07803 R13 2.07824 -0.00007 -0.00018 -0.00004 -0.00022 2.07803 R14 2.07824 -0.00007 -0.00018 -0.00005 -0.00023 2.07802 R15 2.07824 -0.00007 -0.00018 -0.00005 -0.00022 2.07802 R16 2.07823 -0.00006 -0.00018 -0.00001 -0.00019 2.07804 A1 1.91059 0.00001 0.00000 0.00007 0.00007 1.91066 A2 1.91064 0.00000 0.00000 -0.00004 -0.00003 1.91061 A3 1.91065 0.00000 0.00001 -0.00002 -0.00002 1.91064 A4 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91065 A7 1.84567 -0.00001 -0.00011 0.00005 -0.00006 1.84561 A8 1.84567 -0.00001 -0.00010 0.00003 -0.00007 1.84559 A9 1.84563 0.00000 -0.00011 0.00012 0.00001 1.84564 A10 1.97089 0.00001 0.00009 -0.00007 0.00002 1.97091 A11 1.97089 0.00001 0.00009 -0.00005 0.00004 1.97093 A12 1.97089 0.00001 0.00009 -0.00005 0.00004 1.97093 A13 1.84567 -0.00001 -0.00011 0.00003 -0.00008 1.84560 A14 1.84563 0.00000 -0.00011 0.00014 0.00003 1.84565 A15 1.84570 -0.00001 -0.00010 0.00005 -0.00005 1.84565 A16 1.97090 0.00000 0.00009 -0.00009 0.00001 1.97091 A17 1.97086 0.00001 0.00009 -0.00004 0.00004 1.97091 A18 1.97088 0.00000 0.00009 -0.00006 0.00003 1.97091 A19 1.84571 -0.00001 -0.00010 0.00000 -0.00009 1.84562 A20 1.84569 -0.00001 -0.00011 0.00006 -0.00005 1.84563 A21 1.84565 -0.00001 -0.00011 0.00004 -0.00007 1.84559 A22 1.97084 0.00001 0.00009 0.00001 0.00009 1.97094 A23 1.97088 0.00001 0.00009 -0.00006 0.00003 1.97091 A24 1.97087 0.00001 0.00009 -0.00003 0.00006 1.97093 A25 1.84568 -0.00001 -0.00010 0.00001 -0.00009 1.84559 A26 1.84571 -0.00002 -0.00010 -0.00001 -0.00011 1.84560 A27 1.84564 -0.00001 -0.00011 0.00008 -0.00003 1.84560 A28 1.97086 0.00001 0.00009 -0.00001 0.00008 1.97094 A29 1.97089 0.00001 0.00009 -0.00004 0.00005 1.97094 A30 1.97086 0.00001 0.00008 -0.00002 0.00007 1.97092 D1 -3.14155 0.00000 -0.00002 -0.00003 -0.00006 3.14157 D2 -1.04715 0.00000 -0.00002 -0.00007 -0.00009 -1.04724 D3 1.04724 0.00000 -0.00002 -0.00005 -0.00008 1.04716 D4 -1.04717 0.00000 -0.00003 -0.00005 -0.00008 -1.04724 D5 1.04724 0.00000 -0.00003 -0.00009 -0.00011 1.04712 D6 -3.14156 0.00000 -0.00002 -0.00007 -0.00010 3.14153 D7 1.04725 0.00000 -0.00003 -0.00006 -0.00009 1.04716 D8 -3.14153 0.00000 -0.00003 -0.00010 -0.00013 3.14152 D9 -1.04715 0.00000 -0.00003 -0.00008 -0.00011 -1.04726 D10 1.04700 0.00000 -0.00006 0.00028 0.00023 1.04723 D11 3.14141 0.00000 -0.00006 0.00027 0.00021 -3.14157 D12 -1.04739 0.00000 -0.00006 0.00029 0.00024 -1.04715 D13 -1.04738 0.00000 -0.00005 0.00030 0.00025 -1.04714 D14 1.04702 0.00000 -0.00005 0.00029 0.00023 1.04725 D15 3.14141 0.00000 -0.00006 0.00031 0.00026 -3.14152 D16 3.14140 0.00000 -0.00005 0.00030 0.00025 -3.14154 D17 -1.04738 0.00000 -0.00005 0.00028 0.00023 -1.04715 D18 1.04701 0.00000 -0.00005 0.00031 0.00026 1.04726 D19 1.04724 0.00000 -0.00001 -0.00013 -0.00014 1.04710 D20 -3.14156 0.00000 -0.00001 -0.00009 -0.00010 3.14152 D21 -1.04717 0.00000 -0.00002 -0.00008 -0.00009 -1.04727 D22 3.14159 0.00000 -0.00002 -0.00008 -0.00010 3.14149 D23 -1.04721 0.00000 -0.00002 -0.00005 -0.00006 -1.04727 D24 1.04718 0.00000 -0.00002 -0.00003 -0.00005 1.04713 D25 -1.04719 0.00000 -0.00002 -0.00009 -0.00011 -1.04730 D26 1.04719 0.00000 -0.00002 -0.00005 -0.00007 1.04712 D27 3.14158 0.00000 -0.00002 -0.00004 -0.00006 3.14152 D28 1.04726 0.00000 0.00003 -0.00003 0.00000 1.04726 D29 -3.14152 0.00000 0.00004 -0.00004 0.00000 -3.14153 D30 -1.04714 0.00000 0.00003 -0.00003 0.00000 -1.04714 D31 -1.04710 0.00000 0.00003 -0.00010 -0.00007 -1.04717 D32 1.04731 0.00000 0.00003 -0.00011 -0.00008 1.04723 D33 -3.14150 0.00000 0.00003 -0.00010 -0.00007 -3.14157 D34 -3.14150 0.00000 0.00004 -0.00008 -0.00004 -3.14155 D35 -1.04710 0.00000 0.00004 -0.00009 -0.00005 -1.04715 D36 1.04728 0.00000 0.00003 -0.00008 -0.00004 1.04724 Item Value Threshold Converged? Maximum Force 0.000074 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.000535 0.000060 NO RMS Displacement 0.000136 0.000040 NO Predicted change in Energy=-9.485835D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030963 0.015459 0.000001 2 6 0 -1.497491 0.015460 0.000019 3 1 0 -1.795891 -0.513878 0.916524 4 1 0 -1.795881 1.073846 0.000220 5 1 0 -1.795942 -0.513564 -0.916651 6 6 0 0.540476 0.736161 -1.247889 7 1 0 0.141055 1.758813 -1.185837 8 1 0 1.637805 0.700412 -1.186057 9 1 0 0.141002 0.171425 -2.102709 10 6 0 0.540417 0.735830 1.248040 11 1 0 0.140874 0.170879 2.102683 12 1 0 1.637743 0.700068 1.186230 13 1 0 0.140999 1.758504 1.186214 14 6 0 0.540448 -1.425567 -0.000175 15 1 0 0.141029 -1.883158 -0.916844 16 1 0 1.637764 -1.354106 -0.000107 17 1 0 0.140947 -1.883430 0.916336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528454 0.000000 3 H 2.111305 1.099647 0.000000 4 H 2.111289 1.099644 1.833162 0.000000 5 H 2.111326 1.099646 1.833175 1.833172 0.000000 6 C 1.528478 2.495996 3.421388 2.670276 2.670278 7 H 2.111307 2.670275 3.651960 2.372264 2.998019 8 H 2.111359 3.421406 4.205427 3.651973 3.651977 9 H 2.111356 2.670290 3.651981 2.998031 2.372277 10 C 1.528423 2.495909 2.670207 2.670131 3.421322 11 H 2.111281 2.670130 2.372113 2.997786 3.651862 12 H 2.111296 3.421327 3.651883 3.651863 4.205378 13 H 2.111259 2.670189 2.997998 2.372096 3.651859 14 C 1.528441 2.495948 2.670204 3.421329 2.670280 15 H 2.111272 2.670232 2.997971 3.651918 2.372267 16 H 2.111283 3.421336 3.651874 4.205338 3.651972 17 H 2.111290 2.670188 2.372133 3.651856 2.997985 6 7 8 9 10 6 C 0.000000 7 H 1.099639 0.000000 8 H 1.099650 1.833159 0.000000 9 H 1.099647 1.833154 1.833166 0.000000 10 C 2.495929 2.670158 2.670270 3.421345 0.000000 11 H 3.421339 3.651835 3.651988 4.205392 1.099645 12 H 2.670250 2.997953 2.372287 3.651961 1.099647 13 H 2.670136 2.372051 2.997942 3.651826 1.099645 14 C 2.495968 3.421343 2.670261 2.670317 2.495932 15 H 2.670203 3.651892 2.997940 2.372254 3.421305 16 H 2.670246 3.651898 2.372239 2.998079 2.670182 17 H 3.421367 4.205362 3.651969 3.651995 2.670229 11 12 13 14 15 11 H 0.000000 12 H 1.833178 0.000000 13 H 1.833158 1.833175 0.000000 14 C 2.670264 2.670194 3.421313 0.000000 15 H 3.651932 3.651866 4.205301 1.099640 0.000000 16 H 2.997997 2.372135 3.651849 1.099641 1.833171 17 H 2.372257 2.997949 3.651919 1.099651 1.833180 16 17 16 H 0.000000 17 H 1.833170 0.000000 Stoichiometry C4H12N(2) 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 -0.000005 0.000013 0.000001 2 6 0 -1.034507 -0.689109 0.889434 3 1 0 -2.014580 -0.428256 0.464419 4 1 0 -0.812941 -1.764377 0.826806 5 1 0 -0.881933 -0.278345 1.898005 6 6 0 1.404285 -0.308592 0.518631 7 1 0 1.504956 -1.402719 0.474397 8 1 0 2.094471 0.212858 -0.160313 9 1 0 1.435978 0.083298 1.545588 10 6 0 -0.137900 -0.512845 -1.433191 11 1 0 -1.162464 -0.260872 -1.743024 12 1 0 0.628666 0.018746 -2.015437 13 1 0 0.039315 -1.596840 -1.380553 14 6 0 -0.231876 1.510554 0.025129 15 1 0 -0.119046 1.812305 1.076520 16 1 0 0.539374 1.941768 -0.629422 17 1 0 -1.251770 1.662295 -0.357002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655258 4.5654306 4.5653452 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8273098509 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.660731 -0.302686 0.566435 0.388544 Ang= -97.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247767382 A.U. after 10 cycles NFock= 10 Conv=0.82D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003048 0.000014224 -0.000001362 2 6 0.000005242 0.000003666 -0.000002889 3 1 0.000000997 0.000001022 -0.000001174 4 1 -0.000001120 -0.000000299 -0.000004354 5 1 0.000003375 -0.000002120 0.000001975 6 6 -0.000003228 -0.000003462 0.000000870 7 1 -0.000002036 -0.000000014 -0.000006714 8 1 -0.000005303 -0.000004714 0.000003581 9 1 0.000000893 -0.000005284 0.000004724 10 6 -0.000000294 -0.000003627 0.000003396 11 1 0.000005501 -0.000002970 -0.000002738 12 1 -0.000002407 0.000002320 -0.000000915 13 1 0.000002202 0.000003733 0.000004087 14 6 -0.000005520 -0.000000800 0.000002715 15 1 -0.000004003 0.000000489 0.000003141 16 1 0.000002679 -0.000001154 -0.000002494 17 1 -0.000000027 -0.000001010 -0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014224 RMS 0.000003693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011587 RMS 0.000004043 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= -2.53D-06 DEPred=-9.49D-08 R= 2.67D+01 TightC=F SS= 1.41D+00 RLast= 1.19D-03 DXNew= 8.4853D-01 3.5555D-03 Trust test= 2.67D+01 RLast= 1.19D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00759 0.00766 0.00766 0.00810 0.05149 Eigenvalues --- 0.05172 0.05221 0.06713 0.06725 0.06725 Eigenvalues --- 0.06725 0.06725 0.06725 0.06725 0.06777 Eigenvalues --- 0.13019 0.14613 0.14701 0.15817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16279 0.24346 Eigenvalues --- 0.33805 0.35740 0.35785 0.36332 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.61014 0.44803 -0.07156 0.01339 Iteration 1 RMS(Cart)= 0.00009848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88836 -0.00001 0.00004 -0.00005 -0.00001 2.88835 R2 2.88840 -0.00001 0.00001 -0.00003 -0.00001 2.88839 R3 2.88830 0.00000 0.00004 -0.00003 0.00001 2.88831 R4 2.88833 0.00000 0.00005 -0.00005 0.00000 2.88833 R5 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R6 2.07803 0.00000 0.00001 -0.00002 -0.00001 2.07801 R7 2.07803 0.00000 0.00000 -0.00002 -0.00001 2.07802 R8 2.07802 0.00000 0.00001 -0.00002 -0.00001 2.07801 R9 2.07804 0.00000 -0.00001 -0.00001 -0.00002 2.07802 R10 2.07803 0.00000 0.00001 -0.00002 -0.00001 2.07802 R11 2.07803 0.00000 0.00001 -0.00003 -0.00001 2.07801 R12 2.07803 0.00000 0.00000 -0.00002 -0.00001 2.07802 R13 2.07803 0.00000 0.00001 -0.00001 -0.00001 2.07802 R14 2.07802 0.00000 0.00001 -0.00002 -0.00001 2.07801 R15 2.07802 0.00000 0.00001 -0.00002 -0.00001 2.07801 R16 2.07804 0.00000 0.00000 -0.00001 -0.00001 2.07803 A1 1.91066 0.00000 -0.00003 0.00001 -0.00002 1.91064 A2 1.91061 0.00000 0.00001 0.00002 0.00004 1.91065 A3 1.91064 0.00000 0.00001 -0.00004 -0.00003 1.91060 A4 1.91061 0.00001 0.00001 0.00004 0.00006 1.91067 A5 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A6 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A7 1.84561 0.00000 -0.00003 0.00003 0.00000 1.84561 A8 1.84559 0.00000 -0.00002 0.00004 0.00002 1.84561 A9 1.84564 -0.00001 -0.00006 0.00003 -0.00003 1.84561 A10 1.97091 0.00000 0.00003 -0.00002 0.00002 1.97093 A11 1.97093 0.00000 0.00003 -0.00003 -0.00001 1.97092 A12 1.97093 0.00000 0.00003 -0.00003 0.00000 1.97093 A13 1.84560 0.00001 -0.00002 0.00006 0.00004 1.84564 A14 1.84565 -0.00001 -0.00006 0.00003 -0.00003 1.84562 A15 1.84565 -0.00001 -0.00003 -0.00001 -0.00004 1.84561 A16 1.97091 0.00000 0.00004 -0.00002 0.00002 1.97093 A17 1.97091 0.00000 0.00002 -0.00002 0.00001 1.97091 A18 1.97091 0.00000 0.00003 -0.00003 0.00000 1.97091 A19 1.84562 0.00000 -0.00001 -0.00001 -0.00002 1.84559 A20 1.84563 0.00000 -0.00003 0.00002 -0.00001 1.84563 A21 1.84559 0.00001 -0.00002 0.00007 0.00004 1.84563 A22 1.97094 0.00000 0.00000 -0.00002 -0.00001 1.97092 A23 1.97091 0.00000 0.00003 -0.00002 0.00001 1.97092 A24 1.97093 0.00000 0.00002 -0.00003 -0.00001 1.97092 A25 1.84559 0.00000 -0.00001 -0.00001 -0.00002 1.84557 A26 1.84560 0.00000 0.00000 0.00001 0.00001 1.84561 A27 1.84560 0.00000 -0.00004 0.00005 0.00002 1.84562 A28 1.97094 0.00000 0.00001 -0.00001 0.00000 1.97094 A29 1.97094 0.00000 0.00002 -0.00004 -0.00001 1.97093 A30 1.97092 0.00000 0.00001 0.00000 0.00001 1.97094 D1 3.14157 -0.00001 0.00001 0.00001 0.00002 -3.14159 D2 -1.04724 0.00000 0.00003 0.00003 0.00005 -1.04719 D3 1.04716 0.00000 0.00002 0.00003 0.00005 1.04721 D4 -1.04724 0.00000 0.00002 0.00009 0.00010 -1.04714 D5 1.04712 0.00001 0.00003 0.00010 0.00013 1.04725 D6 3.14153 0.00001 0.00003 0.00010 0.00012 -3.14153 D7 1.04716 0.00000 0.00002 0.00008 0.00010 1.04725 D8 3.14152 0.00000 0.00004 0.00009 0.00013 -3.14154 D9 -1.04726 0.00000 0.00003 0.00009 0.00012 -1.04714 D10 1.04723 0.00000 -0.00011 0.00004 -0.00007 1.04716 D11 -3.14157 0.00000 -0.00011 0.00006 -0.00004 3.14158 D12 -1.04715 0.00000 -0.00012 0.00004 -0.00008 -1.04723 D13 -1.04714 0.00000 -0.00012 -0.00002 -0.00014 -1.04728 D14 1.04725 0.00000 -0.00012 0.00000 -0.00011 1.04714 D15 -3.14152 -0.00001 -0.00013 -0.00002 -0.00015 3.14152 D16 -3.14154 0.00000 -0.00012 -0.00003 -0.00015 3.14150 D17 -1.04715 0.00000 -0.00011 -0.00001 -0.00012 -1.04727 D18 1.04726 0.00000 -0.00012 -0.00003 -0.00015 1.04711 D19 1.04710 0.00000 0.00005 0.00011 0.00016 1.04725 D20 3.14152 0.00000 0.00003 0.00009 0.00013 -3.14154 D21 -1.04727 0.00000 0.00003 0.00011 0.00013 -1.04713 D22 3.14149 0.00000 0.00003 0.00016 0.00019 -3.14151 D23 -1.04727 0.00000 0.00002 0.00014 0.00016 -1.04712 D24 1.04713 0.00000 0.00001 0.00015 0.00017 1.04729 D25 -1.04730 0.00000 0.00003 0.00014 0.00018 -1.04712 D26 1.04712 0.00000 0.00002 0.00013 0.00015 1.04727 D27 3.14152 0.00000 0.00001 0.00014 0.00016 -3.14151 D28 1.04726 0.00000 0.00002 -0.00013 -0.00012 1.04714 D29 -3.14153 -0.00001 0.00002 -0.00014 -0.00013 3.14153 D30 -1.04714 0.00000 0.00001 -0.00011 -0.00010 -1.04724 D31 -1.04717 0.00000 0.00004 -0.00009 -0.00005 -1.04722 D32 1.04723 0.00000 0.00005 -0.00010 -0.00006 1.04717 D33 -3.14157 0.00000 0.00004 -0.00007 -0.00003 3.14158 D34 -3.14155 0.00000 0.00003 -0.00013 -0.00010 3.14154 D35 -1.04715 0.00000 0.00004 -0.00014 -0.00010 -1.04725 D36 1.04724 0.00000 0.00003 -0.00011 -0.00008 1.04716 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000373 0.000060 NO RMS Displacement 0.000098 0.000040 NO Predicted change in Energy=-8.932250D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030967 0.015499 0.000021 2 6 0 -1.497481 0.015486 -0.000009 3 1 0 -1.795901 -0.513790 0.916519 4 1 0 -1.795898 1.073858 0.000082 5 1 0 -1.795866 -0.513624 -0.916643 6 6 0 0.540479 0.736153 -1.247888 7 1 0 0.140997 1.758784 -1.185962 8 1 0 1.637796 0.700450 -1.185987 9 1 0 0.141078 0.171301 -2.102656 10 6 0 0.540434 0.735823 1.248088 11 1 0 0.141013 0.170739 2.102691 12 1 0 1.637751 0.700164 1.186201 13 1 0 0.140933 1.758470 1.186411 14 6 0 0.540415 -1.425540 -0.000184 15 1 0 0.140901 -1.883103 -0.916817 16 1 0 1.637731 -1.354114 -0.000213 17 1 0 0.140971 -1.883403 0.916344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528448 0.000000 3 H 2.111293 1.099641 0.000000 4 H 2.111293 1.099638 1.833161 0.000000 5 H 2.111294 1.099640 1.833162 1.833162 0.000000 6 C 1.528471 2.495965 3.421357 2.670230 2.670238 7 H 2.111328 2.670240 3.651930 2.372211 2.997967 8 H 2.111320 3.421356 4.205375 3.651910 3.651925 9 H 2.111315 2.670258 3.651938 2.997998 2.372236 10 C 1.528428 2.495942 2.670193 2.670249 3.421326 11 H 2.111263 2.670228 2.372177 2.998035 3.651881 12 H 2.111290 3.421338 3.651900 3.651913 4.205349 13 H 2.111294 2.670203 2.997888 2.372211 3.651909 14 C 1.528441 2.495912 2.670207 3.421308 2.670149 15 H 2.111249 2.670108 2.997890 3.651782 2.372033 16 H 2.111286 3.421309 3.651899 4.205336 3.651829 17 H 2.111298 2.670208 2.372196 3.651902 2.997912 6 7 8 9 10 6 C 0.000000 7 H 1.099634 0.000000 8 H 1.099642 1.833161 0.000000 9 H 1.099640 1.833148 1.833152 0.000000 10 C 2.495976 2.670318 2.670239 3.421353 0.000000 11 H 3.421351 3.652003 3.651897 4.205348 1.099638 12 H 2.670223 2.998017 2.372188 3.651891 1.099639 13 H 2.670315 2.372374 2.998046 3.651996 1.099642 14 C 2.495933 3.421334 2.670245 2.670161 2.495931 15 H 2.670164 3.651819 2.997982 2.372086 3.421289 16 H 2.670182 3.651896 2.372191 2.997854 2.670234 17 H 3.421342 4.205380 3.651928 3.651873 2.670200 11 12 13 14 15 11 H 0.000000 12 H 1.833158 0.000000 13 H 1.833155 1.833161 0.000000 14 C 2.670152 2.670257 3.421332 0.000000 15 H 3.651808 3.651919 4.205310 1.099633 0.000000 16 H 2.997923 2.372263 3.651939 1.099638 1.833165 17 H 2.372113 2.997998 3.651873 1.099644 1.833162 16 17 16 H 0.000000 17 H 1.833170 0.000000 Stoichiometry C4H12N(2) 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 -0.000013 -0.000019 0.000010 2 6 0 -0.501201 1.187756 0.821079 3 1 0 -1.525854 1.380850 0.471780 4 1 0 -0.460559 0.863170 1.870935 5 1 0 0.189258 2.014936 0.601423 6 6 0 1.428958 -0.343128 0.420176 7 1 0 1.373927 -0.591777 1.489915 8 1 0 1.726206 -1.198497 -0.203682 9 1 0 2.023731 0.559940 0.220374 10 6 0 -0.906298 -1.206426 0.243569 11 1 0 -1.910825 -0.894594 -0.077194 12 1 0 -0.493230 -2.018993 -0.371506 13 1 0 -0.845693 -1.412307 1.322065 14 6 0 -0.021453 0.361806 -1.484832 15 1 0 0.645211 1.229957 -1.590027 16 1 0 0.347763 -0.528461 -2.014272 17 1 0 -1.069884 0.595861 -1.719839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655217 4.5654563 4.5653861 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8279070119 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737910 0.617799 -0.167753 0.213712 Ang= 84.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763937 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005293 0.000001035 -0.000011296 2 6 0.000004179 -0.000000683 0.000005038 3 1 -0.000001922 0.000001146 0.000002823 4 1 0.000000823 0.000005155 0.000000439 5 1 0.000000828 -0.000001679 -0.000002456 6 6 -0.000005984 -0.000006998 0.000005611 7 1 -0.000001825 0.000003410 0.000003066 8 1 0.000000898 0.000000323 0.000001884 9 1 -0.000001862 -0.000000420 -0.000001432 10 6 -0.000003665 0.000002369 -0.000006720 11 1 -0.000002978 -0.000001685 0.000005398 12 1 0.000003074 0.000000901 0.000000679 13 1 0.000000366 0.000003817 -0.000000877 14 6 -0.000002103 0.000005991 0.000006972 15 1 -0.000000172 -0.000006402 -0.000007310 16 1 0.000002404 -0.000004477 -0.000002582 17 1 0.000002646 -0.000001804 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011296 RMS 0.000003857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012114 RMS 0.000003007 Search for a local minimum. Step number 7 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 7 DE= 3.44D-06 DEPred=-8.93D-09 R=-3.86D+02 Trust test=-3.86D+02 RLast= 7.28D-04 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00715 0.00766 0.00767 0.00939 0.05027 Eigenvalues --- 0.05173 0.06089 0.06679 0.06725 0.06725 Eigenvalues --- 0.06725 0.06725 0.06725 0.06727 0.08223 Eigenvalues --- 0.13156 0.14534 0.14812 0.15371 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19871 0.23710 Eigenvalues --- 0.33391 0.35743 0.35964 0.36898 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37411 0.40220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.69545 0.15935 0.16223 -0.02141 0.00438 Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 0.00000 0.00001 -0.00002 -0.00002 2.88833 R2 2.88839 -0.00001 0.00000 -0.00003 -0.00003 2.88836 R3 2.88831 0.00000 0.00000 -0.00001 -0.00001 2.88831 R4 2.88833 0.00001 0.00001 0.00000 0.00001 2.88834 R5 2.07802 0.00000 0.00001 -0.00001 0.00000 2.07802 R6 2.07801 0.00000 0.00001 -0.00001 0.00001 2.07802 R7 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07802 R8 2.07801 0.00000 0.00002 -0.00001 0.00001 2.07802 R9 2.07802 0.00000 0.00001 -0.00001 0.00000 2.07802 R10 2.07802 0.00000 0.00001 -0.00001 0.00000 2.07802 R11 2.07801 0.00001 0.00002 0.00000 0.00001 2.07803 R12 2.07802 0.00000 0.00001 -0.00001 0.00000 2.07802 R13 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R14 2.07801 0.00001 0.00002 0.00000 0.00002 2.07802 R15 2.07801 0.00000 0.00001 -0.00001 0.00000 2.07802 R16 2.07803 0.00000 0.00001 -0.00001 0.00000 2.07803 A1 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A2 1.91065 0.00000 -0.00001 -0.00002 -0.00003 1.91062 A3 1.91060 0.00000 0.00001 0.00000 0.00001 1.91062 A4 1.91067 0.00000 -0.00001 0.00001 -0.00001 1.91066 A5 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A6 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 A7 1.84561 0.00000 -0.00001 0.00003 0.00002 1.84563 A8 1.84561 0.00000 -0.00001 -0.00001 -0.00002 1.84560 A9 1.84561 0.00000 -0.00001 -0.00001 -0.00002 1.84560 A10 1.97093 0.00000 0.00000 -0.00001 0.00000 1.97093 A11 1.97092 0.00000 0.00001 0.00000 0.00001 1.97093 A12 1.97093 0.00000 0.00001 0.00000 0.00000 1.97093 A13 1.84564 0.00000 -0.00002 0.00000 -0.00002 1.84562 A14 1.84562 0.00000 -0.00001 0.00000 -0.00002 1.84560 A15 1.84561 0.00000 0.00000 0.00000 0.00001 1.84562 A16 1.97093 0.00000 0.00001 -0.00001 0.00000 1.97093 A17 1.97091 0.00000 0.00000 0.00000 0.00001 1.97092 A18 1.97091 0.00000 0.00001 0.00000 0.00001 1.97092 A19 1.84559 0.00000 0.00001 0.00000 0.00000 1.84560 A20 1.84563 0.00000 -0.00001 0.00002 0.00001 1.84564 A21 1.84563 0.00000 -0.00002 0.00002 0.00000 1.84564 A22 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A23 1.97092 0.00000 0.00001 -0.00001 0.00000 1.97091 A24 1.97092 0.00000 0.00001 -0.00002 -0.00001 1.97091 A25 1.84557 0.00000 0.00001 0.00001 0.00002 1.84558 A26 1.84561 0.00001 0.00000 0.00003 0.00002 1.84564 A27 1.84562 0.00000 -0.00002 0.00003 0.00002 1.84564 A28 1.97094 -0.00001 0.00000 -0.00003 -0.00003 1.97091 A29 1.97093 0.00000 0.00001 -0.00002 -0.00001 1.97092 A30 1.97094 0.00000 0.00000 -0.00001 -0.00001 1.97092 D1 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D2 -1.04719 0.00000 -0.00001 0.00007 0.00007 -1.04712 D3 1.04721 0.00000 -0.00001 0.00006 0.00006 1.04726 D4 -1.04714 0.00000 -0.00002 0.00006 0.00003 -1.04711 D5 1.04725 0.00000 -0.00003 0.00006 0.00003 1.04728 D6 -3.14153 0.00000 -0.00003 0.00005 0.00002 -3.14151 D7 1.04725 0.00000 -0.00002 0.00008 0.00006 1.04731 D8 -3.14154 0.00000 -0.00002 0.00008 0.00006 -3.14148 D9 -1.04714 0.00000 -0.00002 0.00007 0.00005 -1.04709 D10 1.04716 0.00000 -0.00002 0.00000 -0.00002 1.04714 D11 3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D12 -1.04723 0.00000 -0.00002 0.00000 -0.00002 -1.04725 D13 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04724 D14 1.04714 0.00000 -0.00001 0.00003 0.00002 1.04716 D15 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D16 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14150 D17 -1.04727 0.00000 0.00000 -0.00002 -0.00002 -1.04729 D18 1.04711 0.00000 0.00000 -0.00001 -0.00001 1.04710 D19 1.04725 0.00000 -0.00003 0.00001 -0.00002 1.04723 D20 -3.14154 0.00000 -0.00003 0.00001 -0.00001 -3.14156 D21 -1.04713 0.00000 -0.00003 0.00001 -0.00002 -1.04715 D22 -3.14151 0.00000 -0.00004 -0.00002 -0.00007 -3.14157 D23 -1.04712 0.00000 -0.00004 -0.00002 -0.00006 -1.04718 D24 1.04729 0.00000 -0.00005 -0.00002 -0.00006 1.04723 D25 -1.04712 0.00000 -0.00004 0.00000 -0.00004 -1.04716 D26 1.04727 0.00000 -0.00004 0.00000 -0.00003 1.04724 D27 -3.14151 0.00000 -0.00004 0.00001 -0.00004 -3.14154 D28 1.04714 0.00000 0.00004 -0.00008 -0.00004 1.04710 D29 3.14153 0.00000 0.00004 -0.00010 -0.00006 3.14148 D30 -1.04724 0.00000 0.00003 -0.00009 -0.00005 -1.04729 D31 -1.04722 0.00000 0.00003 -0.00006 -0.00003 -1.04725 D32 1.04717 0.00000 0.00003 -0.00008 -0.00005 1.04712 D33 3.14158 0.00000 0.00002 -0.00007 -0.00004 3.14154 D34 3.14154 0.00000 0.00004 -0.00009 -0.00005 3.14149 D35 -1.04725 0.00000 0.00004 -0.00011 -0.00007 -1.04732 D36 1.04716 0.00000 0.00003 -0.00009 -0.00006 1.04710 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000149 0.000060 NO RMS Displacement 0.000043 0.000040 NO Predicted change in Energy=-1.815323D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030977 0.015486 0.000020 2 6 0 -1.497462 0.015496 -0.000008 3 1 0 -1.795909 -0.513729 0.916542 4 1 0 -1.795848 1.073881 0.000032 5 1 0 -1.795841 -0.513648 -0.916628 6 6 0 0.540463 0.736154 -1.247870 7 1 0 0.140964 1.758781 -1.185910 8 1 0 1.637781 0.700465 -1.185960 9 1 0 0.141064 0.171313 -2.102648 10 6 0 0.540416 0.735829 1.248083 11 1 0 0.140957 0.170771 2.102693 12 1 0 1.637737 0.700161 1.186241 13 1 0 0.140934 1.758486 1.186374 14 6 0 0.540425 -1.425557 -0.000200 15 1 0 0.140877 -1.883144 -0.916817 16 1 0 1.637745 -1.354158 -0.000292 17 1 0 0.141037 -1.883431 0.916347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528439 0.000000 3 H 2.111301 1.099643 0.000000 4 H 2.111277 1.099642 1.833166 0.000000 5 H 2.111277 1.099643 1.833170 1.833170 0.000000 6 C 1.528453 2.495926 3.421334 2.670144 2.670214 7 H 2.111304 2.670177 3.651860 2.372085 2.997942 8 H 2.111294 3.421317 4.205355 3.651825 3.651899 9 H 2.111306 2.670232 3.651939 2.997920 2.372217 10 C 1.528426 2.495908 2.670155 2.670213 3.421295 11 H 2.111266 2.670183 2.372118 2.998000 3.651837 12 H 2.111298 3.421319 3.651875 3.651885 4.205335 13 H 2.111297 2.670179 2.997854 2.372175 3.651890 14 C 1.528444 2.495920 2.670262 3.421310 2.670123 15 H 2.111270 2.670117 2.997940 3.651782 2.372002 16 H 2.111310 3.421327 3.651970 4.205346 3.651800 17 H 2.111315 2.670263 2.372307 3.651965 2.997933 6 7 8 9 10 6 C 0.000000 7 H 1.099638 0.000000 8 H 1.099642 1.833165 0.000000 9 H 1.099641 1.833157 1.833162 0.000000 10 C 2.495954 2.670265 2.670211 3.421339 0.000000 11 H 3.421336 3.651942 3.651889 4.205341 1.099644 12 H 2.670244 2.998017 2.372201 3.651918 1.099641 13 H 2.670268 2.372284 2.997988 3.651957 1.099646 14 C 2.495932 3.421328 2.670241 2.670163 2.495957 15 H 2.670203 3.651852 2.998032 2.372127 3.421322 16 H 2.670185 3.651909 2.372190 2.997836 2.670322 17 H 3.421346 4.205376 3.651911 3.651891 2.670220 11 12 13 14 15 11 H 0.000000 12 H 1.833164 0.000000 13 H 1.833161 1.833159 0.000000 14 C 2.670205 2.670283 3.421356 0.000000 15 H 3.651850 3.651973 4.205339 1.099642 0.000000 16 H 2.998054 2.372359 3.652010 1.099641 1.833156 17 H 2.372163 2.997983 3.651913 1.099645 1.833165 16 17 16 H 0.000000 17 H 1.833165 0.000000 Stoichiometry C4H12N(2) 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 -0.000013 0.000003 -0.000018 2 6 0 -0.329337 0.192304 1.480080 3 1 0 -0.867315 1.149216 1.544226 4 1 0 -0.952306 -0.669041 1.761518 5 1 0 0.638729 0.209354 2.001399 6 6 0 0.754608 -1.315925 -0.187240 7 1 0 0.077854 -2.102432 0.176921 8 1 0 0.959027 -1.391951 -1.265037 9 1 0 1.668941 -1.224140 0.416732 10 6 0 -1.295823 -0.036080 -0.809746 11 1 0 -1.785764 0.932222 -0.632080 12 1 0 -0.989743 -0.175566 -1.856679 13 1 0 -1.870987 -0.886015 -0.414755 14 6 0 0.870558 1.159698 -0.483085 15 1 0 1.779053 1.128705 0.135695 16 1 0 1.069394 0.960934 -1.546178 17 1 0 0.273172 2.068709 -0.321696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655406 4.5654806 4.5654221 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8283180325 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816859 -0.466730 0.127384 0.314131 Ang= -70.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763849 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004449 0.000006523 -0.000034034 2 6 0.000001852 -0.000000224 -0.000000859 3 1 0.000002044 0.000000190 -0.000002818 4 1 -0.000002528 0.000002049 0.000000658 5 1 -0.000004117 -0.000000914 -0.000003779 6 6 0.000002820 -0.000003003 0.000020242 7 1 -0.000000501 0.000002389 0.000001545 8 1 -0.000001271 0.000000397 0.000005727 9 1 -0.000003506 -0.000003551 -0.000005854 10 6 0.000001694 -0.000004209 0.000011403 11 1 0.000001311 0.000001531 0.000003038 12 1 0.000003042 -0.000004046 0.000002643 13 1 -0.000000516 0.000001028 0.000002052 14 6 0.000000752 -0.000000541 0.000002237 15 1 0.000000692 -0.000001767 -0.000002469 16 1 0.000004024 0.000000927 0.000002759 17 1 -0.000001345 0.000003222 -0.000002491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034034 RMS 0.000006370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020279 RMS 0.000003980 Search for a local minimum. Step number 8 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 7 8 DE= 8.83D-08 DEPred=-1.82D-09 R=-4.87D+01 Trust test=-4.87D+01 RLast= 2.80D-04 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00561 0.00766 0.00818 0.00981 0.05148 Eigenvalues --- 0.05909 0.06026 0.06589 0.06724 0.06725 Eigenvalues --- 0.06725 0.06725 0.06725 0.07568 0.07866 Eigenvalues --- 0.11457 0.13475 0.14740 0.15024 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18296 0.22762 0.24409 Eigenvalues --- 0.31635 0.35001 0.35891 0.36686 0.37088 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37520 0.67866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.60833 0.22391 0.06564 0.10633 -0.00421 Iteration 1 RMS(Cart)= 0.00004454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88833 0.00000 0.00001 -0.00003 -0.00002 2.88832 R2 2.88836 -0.00002 0.00001 -0.00008 -0.00007 2.88829 R3 2.88831 0.00001 0.00000 0.00002 0.00002 2.88833 R4 2.88834 0.00000 0.00001 0.00000 0.00001 2.88835 R5 2.07802 0.00000 0.00001 -0.00002 0.00000 2.07802 R6 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07803 R7 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07803 R8 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07802 R9 2.07802 0.00000 0.00001 -0.00002 -0.00001 2.07802 R10 2.07802 0.00001 0.00002 0.00000 0.00001 2.07803 R11 2.07803 0.00000 0.00001 -0.00001 0.00001 2.07803 R12 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07803 R13 2.07803 0.00000 0.00001 -0.00001 0.00001 2.07804 R14 2.07802 0.00000 0.00001 0.00000 0.00001 2.07804 R15 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07803 R16 2.07803 0.00000 0.00001 -0.00002 -0.00001 2.07802 A1 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A2 1.91062 0.00000 0.00001 -0.00001 -0.00001 1.91061 A3 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A4 1.91066 0.00000 0.00000 0.00001 0.00000 1.91066 A5 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A6 1.91067 -0.00001 -0.00001 -0.00001 -0.00002 1.91065 A7 1.84563 -0.00001 0.00000 0.00000 -0.00001 1.84562 A8 1.84560 0.00000 0.00001 -0.00001 0.00000 1.84560 A9 1.84560 0.00001 0.00001 0.00000 0.00001 1.84560 A10 1.97093 0.00000 0.00000 0.00000 0.00000 1.97092 A11 1.97093 0.00000 0.00000 0.00001 0.00000 1.97093 A12 1.97093 0.00000 0.00000 0.00001 0.00000 1.97094 A13 1.84562 0.00000 0.00001 -0.00001 -0.00001 1.84561 A14 1.84560 -0.00001 0.00001 -0.00005 -0.00004 1.84556 A15 1.84562 0.00000 0.00001 -0.00001 -0.00001 1.84561 A16 1.97093 0.00000 0.00000 0.00001 0.00001 1.97094 A17 1.97092 0.00000 -0.00001 0.00002 0.00001 1.97093 A18 1.97092 0.00000 -0.00001 0.00004 0.00003 1.97095 A19 1.84560 0.00001 0.00001 0.00002 0.00003 1.84562 A20 1.84564 0.00000 0.00000 0.00000 0.00000 1.84564 A21 1.84564 0.00000 0.00000 0.00002 0.00002 1.84565 A22 1.97092 0.00000 -0.00001 -0.00001 -0.00002 1.97090 A23 1.97091 0.00000 0.00000 -0.00001 -0.00001 1.97090 A24 1.97091 0.00000 0.00000 -0.00001 -0.00001 1.97090 A25 1.84558 0.00000 0.00001 0.00003 0.00003 1.84561 A26 1.84564 0.00000 0.00000 0.00002 0.00002 1.84566 A27 1.84564 -0.00001 -0.00001 0.00000 -0.00001 1.84563 A28 1.97091 0.00000 0.00000 -0.00002 -0.00002 1.97089 A29 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97092 A30 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 D1 -3.14152 0.00000 -0.00003 0.00010 0.00007 -3.14145 D2 -1.04712 0.00000 -0.00003 0.00009 0.00006 -1.04706 D3 1.04726 0.00000 -0.00002 0.00009 0.00007 1.04733 D4 -1.04711 0.00000 -0.00002 0.00009 0.00007 -1.04704 D5 1.04728 0.00000 -0.00002 0.00008 0.00006 1.04734 D6 -3.14151 0.00000 -0.00002 0.00009 0.00007 -3.14145 D7 1.04731 0.00000 -0.00003 0.00008 0.00005 1.04736 D8 -3.14148 0.00000 -0.00003 0.00007 0.00004 -3.14144 D9 -1.04709 0.00000 -0.00003 0.00007 0.00005 -1.04704 D10 1.04714 0.00000 -0.00001 -0.00005 -0.00006 1.04709 D11 3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14147 D12 -1.04725 0.00000 0.00000 -0.00006 -0.00006 -1.04731 D13 -1.04724 0.00000 -0.00002 -0.00003 -0.00005 -1.04729 D14 1.04716 0.00000 -0.00001 -0.00005 -0.00006 1.04710 D15 3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14150 D16 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 D17 -1.04729 0.00000 0.00000 -0.00004 -0.00004 -1.04733 D18 1.04710 0.00000 0.00000 -0.00004 -0.00003 1.04707 D19 1.04723 0.00000 0.00000 -0.00004 -0.00004 1.04719 D20 -3.14156 0.00000 -0.00001 -0.00005 -0.00005 3.14157 D21 -1.04715 0.00000 -0.00001 -0.00005 -0.00006 -1.04721 D22 -3.14157 0.00000 0.00000 -0.00006 -0.00005 3.14156 D23 -1.04718 0.00000 0.00000 -0.00007 -0.00006 -1.04724 D24 1.04723 0.00000 0.00000 -0.00007 -0.00007 1.04716 D25 -1.04716 0.00000 0.00000 -0.00005 -0.00005 -1.04721 D26 1.04724 0.00000 -0.00001 -0.00006 -0.00006 1.04718 D27 -3.14154 0.00000 -0.00001 -0.00006 -0.00006 3.14158 D28 1.04710 0.00000 0.00004 -0.00005 -0.00002 1.04708 D29 3.14148 0.00000 0.00005 -0.00006 -0.00001 3.14146 D30 -1.04729 0.00000 0.00004 -0.00006 -0.00002 -1.04731 D31 -1.04725 0.00000 0.00003 -0.00006 -0.00003 -1.04728 D32 1.04712 0.00000 0.00004 -0.00006 -0.00002 1.04710 D33 3.14154 0.00000 0.00003 -0.00006 -0.00003 3.14151 D34 3.14149 0.00000 0.00004 -0.00007 -0.00003 3.14147 D35 -1.04732 0.00000 0.00005 -0.00007 -0.00002 -1.04734 D36 1.04710 0.00000 0.00004 -0.00007 -0.00003 1.04707 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000152 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-1.990014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030972 0.015487 -0.000004 2 6 0 -1.497459 0.015510 -0.000025 3 1 0 -1.795899 -0.513665 0.916554 4 1 0 -1.795839 1.073901 -0.000031 5 1 0 -1.795854 -0.513679 -0.916619 6 6 0 0.540436 0.736158 -1.247856 7 1 0 0.140889 1.758770 -1.185895 8 1 0 1.637748 0.700504 -1.185880 9 1 0 0.141073 0.171288 -2.102640 10 6 0 0.540417 0.735815 1.248079 11 1 0 0.140928 0.170790 2.102701 12 1 0 1.637742 0.700091 1.186266 13 1 0 0.140999 1.758500 1.186372 14 6 0 0.540437 -1.425553 -0.000218 15 1 0 0.140889 -1.883188 -0.916821 16 1 0 1.637762 -1.354164 -0.000328 17 1 0 0.141076 -1.883412 0.916343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528431 0.000000 3 H 2.111289 1.099641 0.000000 4 H 2.111274 1.099647 1.833165 0.000000 5 H 2.111277 1.099647 1.833173 1.833179 0.000000 6 C 1.528416 2.495883 3.421285 2.670079 2.670218 7 H 2.111269 2.670099 3.651767 2.371969 2.997917 8 H 2.111227 3.421256 4.205279 3.651737 3.651899 9 H 2.111273 2.670214 3.651925 2.997884 2.372238 10 C 1.528437 2.495905 2.670109 2.670239 3.421303 11 H 2.111299 2.670184 2.372072 2.998026 3.651837 12 H 2.111310 3.421319 3.651827 3.651919 4.205347 13 H 2.111324 2.670224 2.997851 2.372250 3.651954 14 C 1.528447 2.495933 2.670295 3.421324 2.670123 15 H 2.111303 2.670160 2.998001 3.651821 2.372030 16 H 2.111331 3.421347 3.652005 4.205368 3.651811 17 H 2.111311 2.670287 2.372358 3.651997 2.997935 6 7 8 9 10 6 C 0.000000 7 H 1.099642 0.000000 8 H 1.099639 1.833171 0.000000 9 H 1.099648 1.833173 1.833182 0.000000 10 C 2.495935 2.670260 2.670119 3.421328 0.000000 11 H 3.421328 3.651924 3.651826 4.205342 1.099647 12 H 2.670268 2.998086 2.372146 3.651925 1.099645 13 H 2.670243 2.372267 2.997865 3.651965 1.099649 14 C 2.495916 3.421313 2.670206 2.670126 2.495948 15 H 2.670243 3.651884 2.998073 2.372138 3.421343 16 H 2.670187 3.651925 2.372170 2.997799 2.670336 17 H 3.421315 4.205342 3.651848 3.651856 2.670182 11 12 13 14 15 11 H 0.000000 12 H 1.833157 0.000000 13 H 1.833162 1.833158 0.000000 14 C 2.670241 2.670241 3.421365 0.000000 15 H 3.651895 3.651968 4.205391 1.099649 0.000000 16 H 2.998121 2.372334 3.652018 1.099645 1.833154 17 H 2.372170 2.997892 3.651909 1.099641 1.833164 16 17 16 H 0.000000 17 H 1.833156 0.000000 Stoichiometry C4H12N(2) 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 -0.000001 0.000003 -0.000012 2 6 0 -0.329175 -0.845882 1.229713 3 1 0 -0.523371 -0.129720 2.041261 4 1 0 -1.216459 -1.435630 0.957415 5 1 0 0.559500 -1.467750 1.410715 6 6 0 0.286413 -0.918001 -1.187989 7 1 0 -0.631440 -1.504152 -1.340256 8 1 0 0.513850 -0.251188 -2.032286 9 1 0 1.144579 -1.536316 -0.887217 10 6 0 -1.187667 0.903947 -0.329336 11 1 0 -1.339150 1.533346 0.559559 12 1 0 -0.887051 1.480440 -1.216186 13 1 0 -2.032499 0.227571 -0.524278 14 6 0 1.230429 0.859923 0.287617 15 1 0 2.041683 0.153362 0.515361 16 1 0 1.411304 1.438482 -0.629866 17 1 0 0.959052 1.491610 1.145833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655853 4.5655313 4.5654317 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8289117224 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906120 -0.387325 -0.039928 0.165322 Ang= -50.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247762654 A.U. after 9 cycles NFock= 9 Conv=0.89D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011326 -0.000016563 0.000011831 2 6 0.000002526 -0.000002197 0.000003546 3 1 -0.000000935 -0.000001756 -0.000001416 4 1 -0.000003165 0.000000085 0.000001857 5 1 -0.000004695 0.000003835 -0.000002548 6 6 0.000000133 0.000002130 -0.000001499 7 1 0.000002344 0.000005741 -0.000004688 8 1 0.000007475 -0.000000593 -0.000005421 9 1 0.000002160 0.000000612 0.000000721 10 6 0.000004783 0.000005300 -0.000000679 11 1 0.000001250 -0.000000064 0.000003038 12 1 0.000001025 0.000000580 -0.000001592 13 1 0.000001578 -0.000006660 -0.000006716 14 6 0.000000669 0.000005334 -0.000004906 15 1 0.000000069 0.000003047 0.000005531 16 1 -0.000001620 0.000004279 0.000001736 17 1 -0.000002270 -0.000003111 0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016563 RMS 0.000004599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016646 RMS 0.000004011 Search for a local minimum. Step number 9 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 7 8 9 DE= 1.20D-06 DEPred=-1.99D-09 R=-6.01D+02 Trust test=-6.01D+02 RLast= 3.28D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00715 0.00813 0.00899 0.01157 0.05290 Eigenvalues --- 0.05921 0.06308 0.06516 0.06724 0.06725 Eigenvalues --- 0.06725 0.06725 0.06934 0.07549 0.07960 Eigenvalues --- 0.11981 0.14188 0.14726 0.15083 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17745 0.20863 0.22865 0.26178 Eigenvalues --- 0.34336 0.35914 0.36203 0.36721 0.37097 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37482 0.53533 0.59785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35091 0.15702 0.32850 0.13428 0.02930 Iteration 1 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88832 0.00001 0.00002 -0.00001 0.00001 2.88833 R2 2.88829 0.00002 0.00006 -0.00002 0.00004 2.88833 R3 2.88833 0.00000 -0.00002 0.00001 -0.00001 2.88832 R4 2.88835 -0.00001 -0.00001 0.00000 -0.00001 2.88834 R5 2.07802 0.00000 0.00001 -0.00001 0.00000 2.07802 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R9 2.07802 0.00001 0.00001 0.00000 0.00001 2.07803 R10 2.07803 0.00000 0.00000 0.00000 -0.00001 2.07803 R11 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07804 -0.00001 0.00000 -0.00001 -0.00001 2.07803 R14 2.07804 -0.00001 -0.00001 0.00000 -0.00001 2.07803 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07802 0.00000 0.00001 -0.00001 0.00001 2.07803 A1 1.91061 0.00000 0.00002 0.00000 0.00001 1.91062 A2 1.91061 0.00000 0.00001 0.00000 0.00002 1.91063 A3 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91063 A4 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91065 A5 1.91063 0.00000 -0.00001 -0.00001 -0.00001 1.91062 A6 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A7 1.84562 0.00000 0.00000 0.00001 0.00000 1.84563 A8 1.84560 0.00000 0.00001 0.00000 0.00001 1.84561 A9 1.84560 0.00001 0.00001 0.00000 0.00001 1.84561 A10 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A11 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A12 1.97094 0.00000 0.00000 -0.00001 -0.00001 1.97092 A13 1.84561 0.00001 0.00001 0.00002 0.00002 1.84564 A14 1.84556 0.00001 0.00004 -0.00002 0.00002 1.84558 A15 1.84561 0.00000 0.00001 -0.00001 0.00000 1.84561 A16 1.97094 -0.00001 -0.00001 0.00000 -0.00001 1.97093 A17 1.97093 0.00000 -0.00001 0.00001 -0.00001 1.97092 A18 1.97095 0.00000 -0.00003 0.00000 -0.00002 1.97093 A19 1.84562 0.00001 -0.00001 0.00001 0.00000 1.84563 A20 1.84564 0.00000 0.00000 0.00000 0.00000 1.84564 A21 1.84565 -0.00001 -0.00002 -0.00001 -0.00003 1.84563 A22 1.97090 0.00000 0.00001 0.00000 0.00001 1.97091 A23 1.97090 0.00000 0.00000 0.00001 0.00001 1.97092 A24 1.97090 0.00000 0.00001 -0.00001 0.00000 1.97091 A25 1.84561 0.00000 -0.00002 0.00001 -0.00002 1.84560 A26 1.84566 -0.00001 -0.00002 0.00000 -0.00002 1.84563 A27 1.84563 0.00000 -0.00001 0.00002 0.00001 1.84564 A28 1.97089 0.00000 0.00002 -0.00001 0.00001 1.97091 A29 1.97092 0.00000 0.00001 -0.00001 0.00000 1.97092 A30 1.97091 0.00000 0.00001 0.00000 0.00001 1.97092 D1 -3.14145 0.00000 -0.00008 -0.00002 -0.00010 -3.14155 D2 -1.04706 0.00000 -0.00008 -0.00002 -0.00010 -1.04716 D3 1.04733 0.00000 -0.00008 -0.00003 -0.00010 1.04723 D4 -1.04704 0.00000 -0.00007 -0.00003 -0.00011 -1.04715 D5 1.04734 0.00000 -0.00007 -0.00003 -0.00010 1.04724 D6 -3.14145 0.00000 -0.00007 -0.00004 -0.00011 -3.14155 D7 1.04736 0.00000 -0.00007 -0.00002 -0.00009 1.04727 D8 -3.14144 0.00000 -0.00007 -0.00002 -0.00009 -3.14153 D9 -1.04704 0.00000 -0.00007 -0.00002 -0.00009 -1.04714 D10 1.04709 0.00000 0.00005 -0.00002 0.00003 1.04712 D11 3.14147 0.00000 0.00006 -0.00001 0.00005 3.14152 D12 -1.04731 0.00000 0.00006 -0.00003 0.00003 -1.04728 D13 -1.04729 0.00000 0.00003 -0.00001 0.00002 -1.04727 D14 1.04710 0.00000 0.00004 -0.00001 0.00003 1.04713 D15 3.14150 0.00000 0.00004 -0.00002 0.00001 3.14151 D16 3.14147 0.00000 0.00004 -0.00001 0.00003 3.14150 D17 -1.04733 0.00000 0.00005 0.00000 0.00005 -1.04729 D18 1.04707 0.00000 0.00004 -0.00002 0.00003 1.04710 D19 1.04719 0.00000 0.00002 0.00000 0.00002 1.04721 D20 3.14157 0.00000 0.00003 0.00001 0.00003 -3.14158 D21 -1.04721 0.00000 0.00003 0.00000 0.00002 -1.04719 D22 3.14156 0.00000 0.00004 0.00000 0.00004 -3.14159 D23 -1.04724 0.00000 0.00005 0.00000 0.00005 -1.04719 D24 1.04716 0.00000 0.00005 -0.00001 0.00004 1.04720 D25 -1.04721 0.00000 0.00003 -0.00001 0.00001 -1.04720 D26 1.04718 0.00000 0.00003 -0.00001 0.00002 1.04720 D27 3.14158 0.00000 0.00004 -0.00002 0.00001 -3.14159 D28 1.04708 0.00000 0.00005 -0.00002 0.00003 1.04711 D29 3.14146 0.00000 0.00006 -0.00003 0.00003 3.14149 D30 -1.04731 0.00000 0.00006 -0.00002 0.00003 -1.04728 D31 -1.04728 0.00000 0.00005 -0.00002 0.00002 -1.04726 D32 1.04710 0.00000 0.00005 -0.00003 0.00002 1.04712 D33 3.14151 0.00000 0.00005 -0.00003 0.00002 3.14153 D34 3.14147 0.00000 0.00006 -0.00001 0.00005 3.14151 D35 -1.04734 0.00000 0.00007 -0.00002 0.00005 -1.04729 D36 1.04707 0.00000 0.00006 -0.00001 0.00005 1.04712 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000197 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-1.180315D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030963 0.015483 0.000010 2 6 0 -1.497474 0.015499 -0.000013 3 1 0 -1.795917 -0.513762 0.916516 4 1 0 -1.795868 1.073885 0.000074 5 1 0 -1.795871 -0.513605 -0.916655 6 6 0 0.540453 0.736150 -1.247859 7 1 0 0.140948 1.758781 -1.185920 8 1 0 1.637770 0.700463 -1.185914 9 1 0 0.141074 0.171290 -2.102639 10 6 0 0.540423 0.735825 1.248074 11 1 0 0.140962 0.170801 2.102711 12 1 0 1.637746 0.700127 1.186230 13 1 0 0.140974 1.758493 1.186343 14 6 0 0.540431 -1.425550 -0.000201 15 1 0 0.140905 -1.883161 -0.916820 16 1 0 1.637753 -1.354134 -0.000281 17 1 0 0.141045 -1.883429 0.916343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528437 0.000000 3 H 2.111297 1.099642 0.000000 4 H 2.111285 1.099646 1.833165 0.000000 5 H 2.111287 1.099647 1.833171 1.833172 0.000000 6 C 1.528436 2.495917 3.421319 2.670168 2.670205 7 H 2.111306 2.670175 3.651867 2.372113 2.997918 8 H 2.111266 3.421299 4.205325 3.651833 3.651897 9 H 2.111288 2.670233 3.651921 2.997970 2.372213 10 C 1.528432 2.495919 2.670184 2.670214 3.421315 11 H 2.111297 2.670213 2.372169 2.997992 3.651891 12 H 2.111305 3.421329 3.651892 3.651899 4.205354 13 H 2.111296 2.670202 2.997915 2.372188 3.651904 14 C 1.528442 2.495932 2.670252 3.421325 2.670175 15 H 2.111283 2.670155 2.997941 3.651836 2.372085 16 H 2.111309 3.421336 3.651962 4.205357 3.651849 17 H 2.111315 2.670277 2.372300 3.651971 2.997990 6 7 8 9 10 6 C 0.000000 7 H 1.099643 0.000000 8 H 1.099644 1.833171 0.000000 9 H 1.099645 1.833167 1.833170 0.000000 10 C 2.495933 2.670271 2.670154 3.421325 0.000000 11 H 3.421335 3.651955 3.651853 4.205350 1.099647 12 H 2.670232 2.998041 2.372144 3.651898 1.099644 13 H 2.670226 2.372263 2.997904 3.651934 1.099646 14 C 2.495915 3.421327 2.670205 2.670137 2.495943 15 H 2.670209 3.651871 2.998021 2.372118 3.421326 16 H 2.670169 3.651904 2.372149 2.997813 2.670290 17 H 3.421329 4.205378 3.651872 3.651866 2.670213 11 12 13 14 15 11 H 0.000000 12 H 1.833163 0.000000 13 H 1.833166 1.833157 0.000000 14 C 2.670234 2.670248 3.421342 0.000000 15 H 3.651893 3.651949 4.205347 1.099644 0.000000 16 H 2.998063 2.372298 3.651968 1.099644 1.833158 17 H 2.372199 2.997952 3.651917 1.099644 1.833163 16 17 16 H 0.000000 17 H 1.833163 0.000000 Stoichiometry C4H12N(2) 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 0.000007 0.000000 2 6 0 -0.351539 -1.101238 0.999902 3 1 0 -0.691795 -0.582453 1.907811 4 1 0 -1.144800 -1.695077 0.523129 5 1 0 0.576080 -1.671215 1.154415 6 6 0 0.486935 -0.632030 -1.303662 7 1 0 -0.347885 -1.249184 -1.666169 8 1 0 0.720901 0.208143 -1.973427 9 1 0 1.373018 -1.225224 -1.034964 10 6 0 -1.239241 0.850425 -0.277834 11 1 0 -1.535438 1.272473 0.693437 12 1 0 -0.919644 1.617087 -0.998462 13 1 0 -1.988534 0.159850 -0.691218 14 6 0 1.103847 0.882835 0.581595 15 1 0 1.959246 0.214416 0.756883 16 1 0 1.307393 1.647833 -0.181664 17 1 0 0.691496 1.303347 1.510225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655364 4.5654840 4.5654622 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8284936734 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992648 -0.099411 0.050793 -0.046761 Ang= -13.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247761183 A.U. after 9 cycles NFock= 9 Conv=0.30D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012191 0.000007941 0.000003733 2 6 -0.000002395 0.000000677 -0.000004913 3 1 -0.000004417 -0.000005887 0.000000886 4 1 -0.000001907 -0.000000471 -0.000002396 5 1 0.000000843 -0.000000873 0.000000084 6 6 0.000003648 -0.000002454 0.000005445 7 1 0.000000585 0.000002274 -0.000000105 8 1 0.000005968 0.000002761 -0.000005329 9 1 -0.000001808 0.000001998 0.000001825 10 6 -0.000004176 -0.000003120 0.000001186 11 1 -0.000003011 -0.000002126 -0.000003539 12 1 0.000001179 0.000000278 0.000000472 13 1 -0.000003297 -0.000003600 0.000001328 14 6 -0.000004104 0.000000322 0.000004447 15 1 0.000001142 0.000000009 -0.000002530 16 1 0.000001013 -0.000000004 0.000000658 17 1 -0.000001456 0.000002274 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012191 RMS 0.000003417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012893 RMS 0.000002903 Search for a local minimum. Step number 10 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 7 8 9 10 DE= 1.47D-06 DEPred=-1.18D-09 R=-1.25D+03 Trust test=-1.25D+03 RLast= 3.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00645 0.00768 0.00984 0.01077 0.05682 Eigenvalues --- 0.06072 0.06220 0.06415 0.06693 0.06724 Eigenvalues --- 0.06725 0.06725 0.07550 0.07727 0.09172 Eigenvalues --- 0.10976 0.13972 0.14401 0.14962 0.15214 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19148 0.22654 0.23485 0.29050 Eigenvalues --- 0.31790 0.35538 0.36086 0.36599 0.36969 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37688 0.52428 0.64099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.16967 0.20050 0.14952 0.35052 0.12978 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88833 0.00001 0.00001 -0.00001 0.00000 2.88833 R2 2.88833 0.00000 0.00003 -0.00003 0.00000 2.88832 R3 2.88832 -0.00001 0.00000 0.00000 -0.00001 2.88831 R4 2.88834 0.00000 0.00000 -0.00001 -0.00001 2.88833 R5 2.07802 0.00001 0.00000 0.00000 0.00000 2.07803 R6 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R7 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R8 2.07802 0.00000 -0.00001 0.00001 0.00000 2.07803 R9 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 R10 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R11 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R12 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 R13 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R14 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R15 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 R16 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 A1 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A4 1.91065 0.00000 0.00001 0.00000 0.00001 1.91065 A5 1.91062 0.00000 0.00000 0.00000 0.00001 1.91062 A6 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91065 A7 1.84563 0.00000 -0.00001 0.00002 0.00001 1.84563 A8 1.84561 0.00000 0.00000 0.00001 0.00001 1.84562 A9 1.84561 0.00000 0.00000 0.00000 0.00000 1.84561 A10 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A11 1.97093 0.00000 0.00000 -0.00001 -0.00001 1.97092 A12 1.97092 0.00000 0.00001 -0.00001 -0.00001 1.97092 A13 1.84564 0.00000 -0.00001 0.00002 0.00001 1.84564 A14 1.84558 0.00001 0.00002 0.00001 0.00002 1.84561 A15 1.84561 -0.00001 0.00001 -0.00002 -0.00001 1.84560 A16 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A17 1.97092 0.00000 -0.00001 0.00000 -0.00001 1.97092 A18 1.97093 0.00000 0.00000 0.00000 0.00000 1.97092 A19 1.84563 -0.00001 -0.00002 0.00001 0.00000 1.84562 A20 1.84564 0.00000 0.00000 0.00001 0.00000 1.84564 A21 1.84563 0.00000 0.00000 -0.00001 -0.00001 1.84562 A22 1.97091 0.00000 0.00001 0.00000 0.00000 1.97092 A23 1.97092 0.00000 0.00000 0.00001 0.00000 1.97092 A24 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 A25 1.84560 0.00000 -0.00001 0.00002 0.00000 1.84560 A26 1.84563 0.00000 -0.00001 0.00001 0.00000 1.84564 A27 1.84564 0.00000 -0.00002 0.00001 0.00000 1.84564 A28 1.97091 0.00000 0.00001 -0.00002 0.00000 1.97091 A29 1.97092 0.00000 0.00001 -0.00001 0.00000 1.97092 A30 1.97092 0.00000 0.00001 -0.00001 0.00000 1.97092 D1 -3.14155 0.00000 0.00001 -0.00003 -0.00003 -3.14158 D2 -1.04716 0.00000 0.00000 -0.00002 -0.00002 -1.04718 D3 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D4 -1.04715 0.00000 0.00002 -0.00003 -0.00001 -1.04716 D5 1.04724 0.00000 0.00002 -0.00002 0.00000 1.04724 D6 -3.14155 0.00000 0.00002 -0.00003 -0.00001 -3.14156 D7 1.04727 0.00000 0.00001 -0.00003 -0.00003 1.04724 D8 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04714 0.00000 0.00001 -0.00003 -0.00002 -1.04716 D10 1.04712 0.00000 0.00002 0.00002 0.00004 1.04716 D11 3.14152 0.00000 0.00003 0.00003 0.00006 3.14158 D12 -1.04728 0.00000 0.00003 0.00002 0.00006 -1.04723 D13 -1.04727 0.00000 0.00002 0.00002 0.00003 -1.04724 D14 1.04713 0.00000 0.00002 0.00003 0.00005 1.04717 D15 3.14151 0.00000 0.00003 0.00002 0.00005 3.14156 D16 3.14150 0.00000 0.00001 0.00002 0.00003 3.14153 D17 -1.04729 0.00000 0.00001 0.00003 0.00004 -1.04724 D18 1.04710 0.00000 0.00002 0.00002 0.00004 1.04714 D19 1.04721 0.00000 0.00000 0.00002 0.00002 1.04723 D20 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D21 -1.04719 0.00000 0.00001 0.00001 0.00002 -1.04717 D22 -3.14159 0.00000 0.00001 0.00001 0.00002 -3.14156 D23 -1.04719 0.00000 0.00001 0.00002 0.00003 -1.04716 D24 1.04720 0.00000 0.00002 0.00001 0.00003 1.04723 D25 -1.04720 0.00000 0.00002 0.00002 0.00003 -1.04716 D26 1.04720 0.00000 0.00001 0.00002 0.00004 1.04724 D27 -3.14159 0.00000 0.00003 0.00001 0.00004 -3.14156 D28 1.04711 0.00000 0.00002 -0.00001 0.00001 1.04712 D29 3.14149 0.00000 0.00003 -0.00002 0.00001 3.14150 D30 -1.04728 0.00000 0.00003 -0.00002 0.00001 -1.04727 D31 -1.04726 0.00000 0.00002 -0.00001 0.00001 -1.04725 D32 1.04712 0.00000 0.00003 -0.00002 0.00001 1.04713 D33 3.14153 0.00000 0.00003 -0.00001 0.00001 3.14154 D34 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14152 D35 -1.04729 0.00000 0.00002 -0.00002 0.00000 -1.04729 D36 1.04712 0.00000 0.00002 -0.00001 0.00000 1.04712 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.253535D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030969 0.015490 0.000011 2 6 0 -1.497470 0.015495 -0.000017 3 1 0 -1.795921 -0.513786 0.916501 4 1 0 -1.795881 1.073878 0.000080 5 1 0 -1.795860 -0.513600 -0.916667 6 6 0 0.540459 0.736151 -1.247860 7 1 0 0.140988 1.758797 -1.185914 8 1 0 1.637781 0.700433 -1.185964 9 1 0 0.141030 0.171307 -2.102629 10 6 0 0.540425 0.735824 1.248077 11 1 0 0.140979 0.170780 2.102707 12 1 0 1.637750 0.700152 1.186224 13 1 0 0.140950 1.758482 1.186357 14 6 0 0.540428 -1.425542 -0.000190 15 1 0 0.140911 -1.883159 -0.916811 16 1 0 1.637752 -1.354134 -0.000257 17 1 0 0.141027 -1.883412 0.916352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528439 0.000000 3 H 2.111306 1.099644 0.000000 4 H 2.111295 1.099647 1.833168 0.000000 5 H 2.111289 1.099647 1.833167 1.833169 0.000000 6 C 1.528435 2.495919 3.421326 2.670187 2.670197 7 H 2.111313 2.670205 3.651903 2.372163 2.997943 8 H 2.111285 3.421316 4.205353 3.651875 3.651888 9 H 2.111276 2.670194 3.651886 2.997940 2.372161 10 C 1.528429 2.495922 2.670202 2.670225 3.421316 11 H 2.111290 2.670220 2.372192 2.998008 3.651895 12 H 2.111304 3.421334 3.651915 3.651908 4.205356 13 H 2.111287 2.670188 2.997915 2.372183 3.651890 14 C 1.528438 2.495920 2.670234 3.421322 2.670170 15 H 2.111283 2.670147 2.997921 3.651837 2.372082 16 H 2.111308 3.421330 3.651949 4.205363 3.651848 17 H 2.111309 2.670254 2.372265 3.651949 2.997978 6 7 8 9 10 6 C 0.000000 7 H 1.099645 0.000000 8 H 1.099646 1.833173 0.000000 9 H 1.099645 1.833164 1.833169 0.000000 10 C 2.495938 2.670269 2.670206 3.421319 0.000000 11 H 3.421335 3.651962 3.651891 4.205335 1.099647 12 H 2.670227 2.998010 2.372188 3.651903 1.099646 13 H 2.670240 2.372271 2.997978 3.651924 1.099644 14 C 2.495917 3.421332 2.670209 2.670149 2.495932 15 H 2.670209 3.651884 2.998001 2.372129 3.421319 16 H 2.670180 3.651907 2.372161 2.997852 2.670279 17 H 3.421326 4.205379 3.651884 3.651865 2.670199 11 12 13 14 15 11 H 0.000000 12 H 1.833166 0.000000 13 H 1.833166 1.833159 0.000000 14 C 2.670202 2.670256 3.421328 0.000000 15 H 3.651869 3.651955 4.205337 1.099645 0.000000 16 H 2.998024 2.372304 3.651965 1.099645 1.833159 17 H 2.372160 2.997968 3.651889 1.099643 1.833163 16 17 16 H 0.000000 17 H 1.833164 0.000000 Stoichiometry C4H12N(2) 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 -0.000011 0.000003 -0.000008 2 6 0 -0.063913 -1.013125 1.142626 3 1 0 -0.644047 -0.527046 1.940365 4 1 0 -0.565197 -1.899595 0.727767 5 1 0 0.980090 -1.206163 1.429014 6 6 0 0.794164 -0.593463 -1.163279 7 1 0 0.250355 -1.500756 -1.463798 8 1 0 0.801709 0.180058 -1.944835 9 1 0 1.795621 -0.807290 -0.762551 10 6 0 -1.417134 0.331264 -0.467044 11 1 0 -1.930144 0.750747 0.410498 12 1 0 -1.299965 1.058919 -1.283138 13 1 0 -1.851378 -0.621846 -0.802053 14 6 0 0.686885 1.275322 0.487700 15 1 0 1.693627 0.968751 0.806611 16 1 0 0.699865 1.956184 -0.375710 17 1 0 0.069532 1.648028 1.317870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655274 4.5654882 4.5654785 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8285415414 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981772 0.073581 0.037198 -0.171246 Ang= 21.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763945 A.U. after 9 cycles NFock= 9 Conv=0.30D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006083 0.000004862 -0.000000274 2 6 -0.000001509 -0.000003216 0.000000161 3 1 0.000002487 0.000001794 -0.000002072 4 1 0.000000864 0.000003834 0.000001963 5 1 0.000001025 0.000002137 -0.000001832 6 6 0.000001899 0.000000300 -0.000002044 7 1 0.000000829 -0.000002127 0.000004036 8 1 -0.000002653 -0.000003141 0.000002405 9 1 -0.000001053 0.000000531 -0.000003289 10 6 -0.000001342 -0.000002503 0.000001585 11 1 0.000001424 0.000001472 0.000000508 12 1 0.000000526 -0.000000866 -0.000000742 13 1 -0.000002485 -0.000000371 0.000000192 14 6 0.000004929 -0.000005990 0.000001057 15 1 0.000001100 0.000001210 -0.000003132 16 1 0.000003046 -0.000000184 0.000001726 17 1 -0.000003005 0.000002259 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000002437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005346 RMS 0.000002080 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -2.76D-06 DEPred=-1.25D-09 R= 2.20D+03 TightC=F SS= 1.41D+00 RLast= 1.76D-04 DXNew= 8.4090D-02 5.2686D-04 Trust test= 2.20D+03 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00824 0.00919 0.01028 0.05076 Eigenvalues --- 0.05849 0.06109 0.06308 0.06711 0.06723 Eigenvalues --- 0.06725 0.06744 0.07117 0.07643 0.08290 Eigenvalues --- 0.09584 0.12878 0.14801 0.15161 0.15728 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17159 0.19832 0.20631 0.25450 0.28311 Eigenvalues --- 0.30592 0.34332 0.36477 0.36819 0.36948 Eigenvalues --- 0.37170 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37433 0.41123 0.51410 1.18824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.39838584D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.30124 0.16996 -0.03382 -0.03090 0.59352 Iteration 1 RMS(Cart)= 0.00010194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88833 0.00000 0.00001 -0.00002 -0.00001 2.88832 R2 2.88832 0.00000 0.00004 -0.00013 -0.00009 2.88823 R3 2.88831 0.00000 0.00000 -0.00001 -0.00001 2.88831 R4 2.88833 0.00000 0.00000 -0.00002 -0.00002 2.88831 R5 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R6 2.07803 0.00000 -0.00001 0.00004 0.00003 2.07806 R7 2.07803 0.00000 -0.00001 0.00003 0.00002 2.07805 R8 2.07803 0.00000 -0.00001 0.00005 0.00004 2.07806 R9 2.07803 0.00000 -0.00001 0.00003 0.00002 2.07805 R10 2.07803 0.00000 -0.00001 0.00002 0.00001 2.07804 R11 2.07803 0.00000 -0.00001 0.00003 0.00002 2.07806 R12 2.07803 0.00000 -0.00001 0.00003 0.00002 2.07805 R13 2.07803 0.00000 0.00000 0.00000 -0.00001 2.07802 R14 2.07803 0.00000 -0.00001 0.00004 0.00003 2.07806 R15 2.07803 0.00000 -0.00001 0.00003 0.00002 2.07805 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07802 A1 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91061 A2 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A3 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A4 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A5 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A6 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91062 A7 1.84563 0.00000 -0.00001 0.00006 0.00004 1.84567 A8 1.84562 0.00000 0.00000 0.00003 0.00003 1.84565 A9 1.84561 0.00000 0.00000 -0.00001 -0.00001 1.84560 A10 1.97092 0.00000 0.00000 -0.00001 0.00000 1.97092 A11 1.97092 0.00000 0.00000 -0.00003 -0.00002 1.97090 A12 1.97092 0.00000 0.00001 -0.00004 -0.00003 1.97089 A13 1.84564 -0.00001 0.00000 0.00005 0.00005 1.84569 A14 1.84561 -0.00001 0.00000 0.00002 0.00002 1.84563 A15 1.84560 0.00000 0.00001 -0.00007 -0.00006 1.84553 A16 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A17 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 A18 1.97092 0.00000 -0.00001 0.00001 0.00001 1.97093 A19 1.84562 0.00000 -0.00001 0.00006 0.00005 1.84567 A20 1.84564 0.00000 -0.00001 0.00002 0.00001 1.84565 A21 1.84562 0.00000 0.00001 -0.00006 -0.00005 1.84557 A22 1.97092 0.00000 0.00000 -0.00001 0.00000 1.97091 A23 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A24 1.97091 0.00000 0.00001 -0.00002 -0.00001 1.97089 A25 1.84560 0.00000 -0.00002 0.00007 0.00005 1.84565 A26 1.84564 0.00000 -0.00002 0.00005 0.00003 1.84567 A27 1.84564 -0.00001 -0.00001 0.00002 0.00001 1.84565 A28 1.97091 0.00000 0.00002 -0.00006 -0.00004 1.97086 A29 1.97092 0.00000 0.00001 -0.00003 -0.00002 1.97090 A30 1.97092 0.00000 0.00001 -0.00002 -0.00001 1.97091 D1 -3.14158 0.00000 -0.00001 -0.00015 -0.00015 3.14145 D2 -1.04718 0.00000 -0.00001 -0.00011 -0.00012 -1.04730 D3 1.04721 0.00000 -0.00001 -0.00014 -0.00015 1.04707 D4 -1.04716 0.00000 0.00001 -0.00016 -0.00015 -1.04732 D5 1.04724 0.00000 0.00000 -0.00013 -0.00012 1.04712 D6 -3.14156 0.00000 0.00001 -0.00016 -0.00014 3.14148 D7 1.04724 0.00000 0.00001 -0.00018 -0.00017 1.04707 D8 -3.14154 0.00000 0.00000 -0.00014 -0.00014 3.14150 D9 -1.04716 0.00000 0.00001 -0.00017 -0.00016 -1.04732 D10 1.04716 0.00000 -0.00001 0.00016 0.00016 1.04732 D11 3.14158 0.00000 -0.00001 0.00020 0.00019 -3.14142 D12 -1.04723 0.00000 -0.00001 0.00018 0.00018 -1.04705 D13 -1.04724 0.00000 -0.00003 0.00018 0.00015 -1.04708 D14 1.04717 0.00000 -0.00002 0.00021 0.00019 1.04736 D15 3.14156 0.00000 -0.00003 0.00020 0.00017 -3.14145 D16 3.14153 0.00000 -0.00002 0.00019 0.00017 -3.14148 D17 -1.04724 0.00000 -0.00002 0.00022 0.00020 -1.04704 D18 1.04714 0.00000 -0.00002 0.00021 0.00019 1.04733 D19 1.04723 0.00000 0.00001 0.00008 0.00009 1.04732 D20 -3.14156 0.00000 0.00001 0.00011 0.00012 -3.14144 D21 -1.04717 0.00000 0.00002 0.00007 0.00008 -1.04708 D22 -3.14156 0.00000 0.00003 0.00005 0.00009 -3.14148 D23 -1.04716 0.00000 0.00003 0.00008 0.00011 -1.04705 D24 1.04723 0.00000 0.00004 0.00004 0.00007 1.04730 D25 -1.04716 0.00000 0.00002 0.00007 0.00009 -1.04707 D26 1.04724 0.00000 0.00002 0.00010 0.00011 1.04735 D27 -3.14156 0.00000 0.00002 0.00005 0.00008 -3.14148 D28 1.04712 0.00000 0.00001 0.00004 0.00005 1.04717 D29 3.14150 0.00000 0.00002 0.00002 0.00004 3.14154 D30 -1.04727 0.00000 0.00002 0.00002 0.00004 -1.04723 D31 -1.04725 0.00000 0.00002 0.00004 0.00005 -1.04720 D32 1.04713 0.00000 0.00002 0.00002 0.00004 1.04717 D33 3.14154 0.00000 0.00002 0.00002 0.00005 3.14159 D34 3.14152 0.00000 0.00002 0.00003 0.00005 3.14157 D35 -1.04729 0.00000 0.00003 0.00002 0.00004 -1.04725 D36 1.04712 0.00000 0.00002 0.00002 0.00005 1.04717 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000375 0.000060 NO RMS Displacement 0.000102 0.000040 NO Predicted change in Energy=-2.420112D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030973 0.015497 0.000006 2 6 0 -1.497460 0.015505 -0.000040 3 1 0 -1.795967 -0.513907 0.916390 4 1 0 -1.795906 1.073894 0.000176 5 1 0 -1.795837 -0.513469 -0.916776 6 6 0 0.540443 0.736127 -1.247831 7 1 0 0.141119 1.758849 -1.185851 8 1 0 1.637777 0.700252 -1.186054 9 1 0 0.140832 0.171337 -2.102558 10 6 0 0.540424 0.735834 1.248067 11 1 0 0.141069 0.170764 2.102739 12 1 0 1.637760 0.700269 1.186169 13 1 0 0.140859 1.758453 1.186333 14 6 0 0.540444 -1.425522 -0.000158 15 1 0 0.141003 -1.883198 -0.916802 16 1 0 1.637781 -1.354134 -0.000172 17 1 0 0.141003 -1.883396 0.916360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528433 0.000000 3 H 2.111336 1.099649 0.000000 4 H 2.111325 1.099663 1.833183 0.000000 5 H 2.111286 1.099657 1.833166 1.833172 0.000000 6 C 1.528386 2.495862 3.421294 2.670231 2.670073 7 H 2.111319 2.670269 3.652005 2.372317 2.997937 8 H 2.111266 3.421289 4.205360 3.651976 3.651757 9 H 2.111191 2.669993 3.651684 2.997841 2.371861 10 C 1.528425 2.495920 2.670315 2.670198 3.421318 11 H 2.111331 2.670312 2.372406 2.998048 3.652020 12 H 2.111318 3.421345 3.652053 3.651882 4.205369 13 H 2.111242 2.670101 2.997963 2.372056 3.651779 14 C 1.528429 2.495919 2.670191 3.421347 2.670250 15 H 2.111323 2.670222 2.997900 3.651966 2.372237 16 H 2.111331 3.421351 3.651944 4.205416 3.651933 17 H 2.111304 2.670239 2.372205 3.651928 2.998073 6 7 8 9 10 6 C 0.000000 7 H 1.099664 0.000000 8 H 1.099657 1.833198 0.000000 9 H 1.099653 1.833180 1.833187 0.000000 10 C 2.495898 2.670199 2.670280 3.421260 0.000000 11 H 3.421323 3.651964 3.651938 4.205297 1.099660 12 H 2.670159 2.997834 2.372223 3.651889 1.099656 13 H 2.670201 2.372184 2.998128 3.651813 1.099642 14 C 2.495879 3.421337 2.670094 2.670156 2.495902 15 H 2.670205 3.651971 2.997839 2.372157 3.421334 16 H 2.670205 3.651917 2.372091 2.997990 2.670255 17 H 3.421283 4.205382 3.651809 3.651820 2.670193 11 12 13 14 15 11 H 0.000000 12 H 1.833183 0.000000 13 H 1.833182 1.833157 0.000000 14 C 2.670170 2.670293 3.421275 0.000000 15 H 3.651902 3.651996 4.205329 1.099662 0.000000 16 H 2.997949 2.372336 3.651954 1.099657 1.833156 17 H 2.372144 2.998066 3.651841 1.099640 1.833162 16 17 16 H 0.000000 17 H 1.833165 0.000000 Stoichiometry C4H12N(2) 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 -0.000005 -0.000009 -0.000011 2 6 0 1.249232 -0.050829 0.879154 3 1 0 0.885736 -0.203072 1.905761 4 1 0 1.843196 -0.897320 0.505099 5 1 0 1.750575 0.918176 0.741564 6 6 0 0.410669 0.210899 -1.457005 7 1 0 1.046145 -0.648551 -1.715421 8 1 0 -0.527211 0.237955 -2.030497 9 1 0 0.953651 1.166903 -1.478520 10 6 0 -0.766858 -1.315941 0.127829 11 1 0 -1.030591 -1.405573 1.191626 12 1 0 -1.646293 -1.213462 -0.524348 13 1 0 -0.072857 -2.099624 -0.208943 14 6 0 -0.893050 1.155858 0.450031 15 1 0 -0.285562 2.065098 0.333861 16 1 0 -1.766297 1.135951 -0.218017 17 1 0 -1.150426 0.943667 1.497857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656269 4.5655788 4.5654857 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8295139761 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784007 0.029140 -0.200411 -0.586787 Ang= 76.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247761941 A.U. after 10 cycles NFock= 10 Conv=0.36D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002950 -0.000008420 0.000021198 2 6 -0.000011850 0.000005978 -0.000004083 3 1 0.000010597 0.000002735 -0.000000122 4 1 0.000008233 -0.000008342 -0.000000733 5 1 -0.000003599 0.000000299 0.000005845 6 6 0.000006468 0.000010450 -0.000016803 7 1 0.000001805 -0.000010613 0.000003861 8 1 -0.000007269 0.000005768 0.000001476 9 1 0.000004463 0.000003553 -0.000008172 10 6 0.000003688 0.000000418 -0.000000555 11 1 -0.000000058 0.000000479 -0.000007890 12 1 -0.000004509 -0.000004533 0.000002225 13 1 0.000000353 0.000003918 0.000003150 14 6 0.000008533 -0.000014486 -0.000015944 15 1 -0.000002988 0.000009319 0.000010249 16 1 -0.000009308 0.000005133 0.000001336 17 1 -0.000001609 -0.000001657 0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021198 RMS 0.000007421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022174 RMS 0.000005684 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= 2.00D-06 DEPred=-2.42D-09 R=-8.28D+02 Trust test=-8.28D+02 RLast= 7.86D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00698 0.00863 0.00939 0.01110 0.05412 Eigenvalues --- 0.05529 0.06046 0.06448 0.06690 0.06724 Eigenvalues --- 0.06728 0.06732 0.07230 0.07662 0.08568 Eigenvalues --- 0.09374 0.14152 0.14884 0.15267 0.15920 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16867 Eigenvalues --- 0.19844 0.21264 0.22078 0.23764 0.26518 Eigenvalues --- 0.32957 0.35454 0.36535 0.36877 0.37084 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37452 0.38409 0.42214 0.50259 0.85500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.16288 0.10245 0.46151 -0.06851 0.34167 Iteration 1 RMS(Cart)= 0.00009156 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88832 0.00000 0.00001 0.00002 0.00003 2.88835 R2 2.88823 0.00002 0.00009 0.00002 0.00011 2.88835 R3 2.88831 0.00000 0.00001 0.00002 0.00002 2.88833 R4 2.88831 0.00000 0.00002 0.00002 0.00004 2.88835 R5 2.07804 0.00000 -0.00001 0.00000 -0.00001 2.07803 R6 2.07806 -0.00001 -0.00003 0.00000 -0.00003 2.07803 R7 2.07805 0.00000 -0.00002 0.00000 -0.00002 2.07803 R8 2.07806 -0.00001 -0.00004 0.00000 -0.00004 2.07803 R9 2.07805 -0.00001 -0.00002 0.00000 -0.00002 2.07803 R10 2.07804 0.00000 -0.00001 0.00001 -0.00001 2.07803 R11 2.07806 -0.00001 -0.00002 0.00000 -0.00003 2.07803 R12 2.07805 -0.00001 -0.00002 0.00000 -0.00002 2.07803 R13 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R14 2.07806 -0.00001 -0.00003 0.00000 -0.00003 2.07803 R15 2.07805 -0.00001 -0.00002 0.00000 -0.00002 2.07803 R16 2.07802 0.00001 0.00001 0.00000 0.00001 2.07803 A1 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A2 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A3 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A4 1.91066 0.00000 -0.00001 0.00000 0.00000 1.91066 A5 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A6 1.91062 0.00000 0.00003 -0.00002 0.00001 1.91063 A7 1.84567 -0.00002 -0.00004 -0.00002 -0.00006 1.84561 A8 1.84565 -0.00001 -0.00004 0.00000 -0.00004 1.84561 A9 1.84560 0.00001 0.00000 0.00001 0.00002 1.84562 A10 1.97092 0.00001 0.00000 0.00001 0.00001 1.97093 A11 1.97090 0.00000 0.00003 0.00000 0.00003 1.97092 A12 1.97089 0.00000 0.00003 0.00000 0.00004 1.97092 A13 1.84569 -0.00001 -0.00005 -0.00001 -0.00006 1.84563 A14 1.84563 0.00000 -0.00003 0.00001 -0.00002 1.84561 A15 1.84553 0.00002 0.00007 0.00000 0.00007 1.84560 A16 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A17 1.97091 0.00000 0.00001 0.00000 0.00001 1.97091 A18 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A19 1.84567 -0.00001 -0.00004 -0.00001 -0.00005 1.84562 A20 1.84565 0.00000 -0.00001 -0.00001 -0.00002 1.84563 A21 1.84557 0.00001 0.00005 -0.00001 0.00004 1.84561 A22 1.97091 0.00000 0.00000 0.00000 0.00001 1.97092 A23 1.97093 0.00000 -0.00001 0.00000 -0.00001 1.97092 A24 1.97089 0.00000 0.00001 0.00001 0.00002 1.97092 A25 1.84565 -0.00001 -0.00005 0.00000 -0.00005 1.84560 A26 1.84567 -0.00001 -0.00003 -0.00001 -0.00004 1.84563 A27 1.84565 0.00000 0.00000 -0.00002 -0.00003 1.84562 A28 1.97086 0.00001 0.00004 0.00002 0.00006 1.97092 A29 1.97090 0.00000 0.00002 0.00001 0.00003 1.97093 A30 1.97091 0.00000 0.00001 0.00001 0.00002 1.97093 D1 3.14145 0.00000 0.00015 -0.00001 0.00014 -3.14159 D2 -1.04730 0.00000 0.00012 -0.00002 0.00010 -1.04719 D3 1.04707 0.00000 0.00014 -0.00001 0.00013 1.04720 D4 -1.04732 0.00000 0.00014 0.00000 0.00014 -1.04717 D5 1.04712 0.00000 0.00011 -0.00001 0.00011 1.04722 D6 3.14148 0.00000 0.00013 0.00001 0.00014 -3.14157 D7 1.04707 0.00000 0.00017 -0.00003 0.00014 1.04721 D8 3.14150 0.00000 0.00014 -0.00003 0.00010 -3.14158 D9 -1.04732 0.00000 0.00016 -0.00002 0.00013 -1.04718 D10 1.04732 0.00000 -0.00015 0.00002 -0.00013 1.04719 D11 -3.14142 -0.00001 -0.00019 0.00002 -0.00017 -3.14159 D12 -1.04705 0.00000 -0.00018 0.00003 -0.00014 -1.04719 D13 -1.04708 0.00000 -0.00014 0.00002 -0.00013 -1.04721 D14 1.04736 0.00000 -0.00018 0.00001 -0.00016 1.04720 D15 -3.14145 0.00000 -0.00017 0.00002 -0.00014 3.14159 D16 -3.14148 0.00000 -0.00017 0.00003 -0.00013 3.14157 D17 -1.04704 -0.00001 -0.00020 0.00003 -0.00017 -1.04721 D18 1.04733 0.00000 -0.00019 0.00004 -0.00015 1.04718 D19 1.04732 0.00000 -0.00008 -0.00001 -0.00009 1.04723 D20 -3.14144 0.00000 -0.00010 -0.00001 -0.00012 -3.14156 D21 -1.04708 0.00000 -0.00007 -0.00001 -0.00008 -1.04716 D22 -3.14148 0.00000 -0.00008 0.00000 -0.00008 -3.14156 D23 -1.04705 0.00000 -0.00010 0.00000 -0.00010 -1.04716 D24 1.04730 0.00000 -0.00007 0.00001 -0.00006 1.04724 D25 -1.04707 0.00000 -0.00008 0.00001 -0.00008 -1.04715 D26 1.04735 0.00000 -0.00011 0.00000 -0.00010 1.04725 D27 -3.14148 0.00000 -0.00007 0.00001 -0.00006 -3.14154 D28 1.04717 0.00000 -0.00005 0.00005 -0.00001 1.04717 D29 3.14154 0.00000 -0.00004 0.00006 0.00001 3.14155 D30 -1.04723 0.00000 -0.00005 0.00005 0.00000 -1.04723 D31 -1.04720 0.00000 -0.00005 0.00003 -0.00002 -1.04722 D32 1.04717 0.00000 -0.00004 0.00004 0.00000 1.04717 D33 3.14159 0.00000 -0.00004 0.00003 -0.00001 3.14158 D34 3.14157 0.00000 -0.00005 0.00003 -0.00002 3.14155 D35 -1.04725 0.00000 -0.00004 0.00004 0.00000 -1.04725 D36 1.04717 0.00000 -0.00004 0.00003 -0.00001 1.04716 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000333 0.000060 NO RMS Displacement 0.000092 0.000040 NO Predicted change in Energy=-6.831900D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030970 0.015489 0.000003 2 6 0 -1.497481 0.015492 -0.000017 3 1 0 -1.795905 -0.513804 0.916501 4 1 0 -1.795887 1.073877 0.000101 5 1 0 -1.795885 -0.513592 -0.916668 6 6 0 0.540464 0.736155 -1.247878 7 1 0 0.141010 1.758805 -1.185901 8 1 0 1.637786 0.700417 -1.185998 9 1 0 0.141008 0.171336 -2.102653 10 6 0 0.540428 0.735825 1.248078 11 1 0 0.140985 0.170771 2.102702 12 1 0 1.637753 0.700154 1.186216 13 1 0 0.140940 1.758477 1.186356 14 6 0 0.540435 -1.425551 -0.000180 15 1 0 0.140950 -1.883161 -0.916816 16 1 0 1.637758 -1.354130 -0.000197 17 1 0 0.140989 -1.883405 0.916352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528450 0.000000 3 H 2.111301 1.099644 0.000000 4 H 2.111300 1.099647 1.833172 0.000000 5 H 2.111306 1.099648 1.833169 1.833173 0.000000 6 C 1.528447 2.495943 3.421338 2.670214 2.670224 7 H 2.111309 2.670227 3.651916 2.372193 2.997973 8 H 2.111299 3.421340 4.205362 3.651905 3.651911 9 H 2.111293 2.670208 3.651895 2.997952 2.372181 10 C 1.528437 2.495935 2.670200 2.670223 3.421334 11 H 2.111293 2.670226 2.372185 2.998000 3.651906 12 H 2.111308 3.421345 3.651910 3.651907 4.205374 13 H 2.111287 2.670187 2.997908 2.372167 3.651890 14 C 1.528448 2.495938 2.670220 3.421336 2.670208 15 H 2.111286 2.670180 2.997933 3.651870 2.372141 16 H 2.111310 3.421343 3.651921 4.205370 3.651894 17 H 2.111302 2.670229 2.372207 3.651920 2.997972 6 7 8 9 10 6 C 0.000000 7 H 1.099644 0.000000 8 H 1.099646 1.833172 0.000000 9 H 1.099648 1.833165 1.833174 0.000000 10 C 2.495956 2.670257 2.670238 3.421342 0.000000 11 H 3.421348 3.651953 3.651915 4.205355 1.099646 12 H 2.670235 2.997986 2.372214 3.651925 1.099647 13 H 2.670254 2.372257 2.998017 3.651931 1.099645 14 C 2.495941 3.421345 2.670222 2.670203 2.495935 15 H 2.670212 3.651894 2.997975 2.372165 3.421321 16 H 2.670216 3.651920 2.372191 2.997938 2.670250 17 H 3.421339 4.205373 3.651905 3.651896 2.670198 11 12 13 14 15 11 H 0.000000 12 H 1.833168 0.000000 13 H 1.833166 1.833167 0.000000 14 C 2.670190 2.670255 3.421330 0.000000 15 H 3.651867 3.651942 4.205338 1.099645 0.000000 16 H 2.997972 2.372269 3.651945 1.099645 1.833166 17 H 2.372143 2.997983 3.651877 1.099644 1.833168 16 17 16 H 0.000000 17 H 1.833169 0.000000 Stoichiometry C4H12N(2) 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 -0.000001 0.000002 -0.000011 2 6 0 -0.114607 -1.279424 0.828297 3 1 0 -1.093615 -1.225885 1.326187 4 1 0 -0.044726 -2.108021 0.108737 5 1 0 0.727396 -1.253746 1.535118 6 6 0 1.340701 0.013469 -0.733828 7 1 0 1.338437 -0.879233 -1.375931 8 1 0 1.358407 0.952488 -1.305799 9 1 0 2.110541 -0.024960 0.050451 10 6 0 -1.138705 0.051418 -1.018260 11 1 0 -2.066927 0.039016 -0.428792 12 1 0 -0.998074 0.988531 -1.576172 13 1 0 -1.018094 -0.843187 -1.646235 14 6 0 -0.087389 1.214538 0.923796 15 1 0 0.753258 1.116517 1.625881 16 1 0 0.001156 2.094018 0.269660 17 1 0 -1.067750 1.144445 1.416943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654769 4.5654449 4.5654315 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8276284026 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.799329 -0.281372 0.294036 0.442092 Ang= -73.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763258 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010445 -0.000022420 -0.000006569 2 6 -0.000005680 -0.000002400 -0.000002192 3 1 0.000000429 0.000001405 0.000000421 4 1 -0.000000320 0.000000779 -0.000001220 5 1 0.000003734 0.000003152 0.000001702 6 6 -0.000002314 -0.000000714 0.000002261 7 1 0.000000565 -0.000000843 0.000001440 8 1 -0.000002083 -0.000001821 0.000001278 9 1 0.000001560 -0.000001472 -0.000001296 10 6 -0.000003332 0.000010756 0.000001800 11 1 0.000000095 0.000000103 0.000001853 12 1 0.000001108 0.000002521 -0.000002456 13 1 -0.000003349 -0.000003089 -0.000000943 14 6 0.000000176 0.000014121 0.000004405 15 1 0.000000513 -0.000003513 -0.000003017 16 1 -0.000000976 0.000000326 0.000002765 17 1 -0.000000571 0.000003107 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022420 RMS 0.000004824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013525 RMS 0.000002463 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.32D-06 DEPred=-6.83D-09 R= 1.93D+02 TightC=F SS= 1.41D+00 RLast= 6.85D-04 DXNew= 8.4090D-02 2.0544D-03 Trust test= 1.93D+02 RLast= 6.85D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00764 0.00950 0.01464 0.04465 Eigenvalues --- 0.05984 0.06252 0.06399 0.06668 0.06731 Eigenvalues --- 0.06758 0.06883 0.07111 0.07646 0.08985 Eigenvalues --- 0.09401 0.14558 0.14629 0.15002 0.15603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16222 0.16719 Eigenvalues --- 0.18443 0.19667 0.22260 0.24107 0.27774 Eigenvalues --- 0.34075 0.35075 0.36520 0.37069 0.37205 Eigenvalues --- 0.37229 0.37230 0.37230 0.37273 0.37301 Eigenvalues --- 0.37943 0.38905 0.49612 0.88309 1.30463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.03550 0.22083 -1.12081 0.03003 -0.16556 Iteration 1 RMS(Cart)= 0.00012235 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 0.00000 0.00002 0.00009 0.00011 2.88846 R2 2.88835 -0.00001 0.00001 0.00007 0.00007 2.88842 R3 2.88833 0.00000 0.00001 0.00006 0.00008 2.88840 R4 2.88835 -0.00001 0.00001 0.00002 0.00004 2.88838 R5 2.07803 0.00000 0.00000 0.00001 0.00001 2.07803 R6 2.07803 0.00000 0.00001 0.00000 0.00001 2.07804 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.07803 0.00000 0.00001 0.00000 0.00001 2.07804 R9 2.07803 0.00000 0.00001 0.00001 0.00001 2.07804 R10 2.07803 0.00000 0.00001 0.00002 0.00003 2.07806 R11 2.07803 0.00000 0.00000 0.00000 0.00001 2.07804 R12 2.07803 0.00000 0.00001 0.00001 0.00002 2.07805 R13 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R14 2.07803 0.00001 0.00000 0.00000 0.00001 2.07804 R15 2.07803 0.00000 0.00001 -0.00001 0.00000 2.07803 R16 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A1 1.91063 0.00000 0.00001 0.00002 0.00003 1.91065 A2 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 A3 1.91062 0.00000 0.00000 0.00000 0.00001 1.91063 A4 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A5 1.91063 0.00000 0.00001 0.00006 0.00007 1.91071 A6 1.91063 0.00000 -0.00002 -0.00002 -0.00004 1.91059 A7 1.84561 0.00000 -0.00001 -0.00006 -0.00007 1.84554 A8 1.84561 0.00000 0.00000 -0.00002 -0.00002 1.84559 A9 1.84562 0.00000 0.00001 0.00003 0.00004 1.84566 A10 1.97093 0.00000 0.00001 0.00002 0.00003 1.97096 A11 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84563 0.00000 0.00000 -0.00005 -0.00005 1.84558 A14 1.84561 0.00000 0.00002 0.00004 0.00005 1.84567 A15 1.84560 0.00000 -0.00001 0.00003 0.00002 1.84562 A16 1.97093 0.00000 0.00000 -0.00002 -0.00002 1.97091 A17 1.97091 0.00000 -0.00001 0.00000 -0.00001 1.97091 A18 1.97093 0.00000 0.00000 0.00001 0.00001 1.97094 A19 1.84562 0.00000 0.00000 -0.00003 -0.00003 1.84559 A20 1.84563 0.00000 0.00000 -0.00002 -0.00002 1.84561 A21 1.84561 0.00000 -0.00003 -0.00005 -0.00007 1.84554 A22 1.97092 0.00000 0.00000 0.00002 0.00002 1.97094 A23 1.97092 0.00000 0.00001 0.00002 0.00002 1.97094 A24 1.97092 0.00000 0.00001 0.00004 0.00005 1.97097 A25 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 A26 1.84563 0.00000 -0.00001 -0.00004 -0.00004 1.84558 A27 1.84562 0.00000 -0.00002 -0.00006 -0.00008 1.84554 A28 1.97092 0.00000 0.00001 0.00005 0.00005 1.97097 A29 1.97093 0.00000 0.00001 0.00002 0.00003 1.97095 A30 1.97093 0.00000 0.00001 0.00002 0.00003 1.97095 D1 -3.14159 0.00000 -0.00007 0.00001 -0.00005 3.14154 D2 -1.04719 0.00000 -0.00006 0.00000 -0.00006 -1.04726 D3 1.04720 0.00000 -0.00006 0.00001 -0.00005 1.04715 D4 -1.04717 0.00000 -0.00006 -0.00003 -0.00009 -1.04726 D5 1.04722 0.00000 -0.00006 -0.00004 -0.00010 1.04713 D6 -3.14157 0.00000 -0.00006 -0.00003 -0.00009 3.14153 D7 1.04721 0.00000 -0.00008 -0.00008 -0.00016 1.04705 D8 -3.14158 0.00000 -0.00008 -0.00009 -0.00017 3.14144 D9 -1.04718 0.00000 -0.00008 -0.00008 -0.00016 -1.04734 D10 1.04719 0.00000 0.00007 0.00005 0.00013 1.04732 D11 -3.14159 0.00000 0.00008 0.00002 0.00010 -3.14148 D12 -1.04719 0.00000 0.00009 0.00006 0.00015 -1.04704 D13 -1.04721 0.00000 0.00007 0.00010 0.00017 -1.04704 D14 1.04720 0.00000 0.00008 0.00008 0.00015 1.04735 D15 3.14159 0.00000 0.00008 0.00012 0.00020 -3.14140 D16 3.14157 0.00000 0.00009 0.00011 0.00019 -3.14142 D17 -1.04721 0.00000 0.00009 0.00008 0.00017 -1.04704 D18 1.04718 0.00000 0.00010 0.00012 0.00022 1.04740 D19 1.04723 0.00000 0.00003 0.00008 0.00011 1.04734 D20 -3.14156 0.00000 0.00004 0.00008 0.00011 -3.14144 D21 -1.04716 0.00000 0.00003 0.00010 0.00013 -1.04703 D22 -3.14156 0.00000 0.00004 0.00006 0.00010 -3.14145 D23 -1.04716 0.00000 0.00004 0.00006 0.00011 -1.04705 D24 1.04724 0.00000 0.00004 0.00008 0.00012 1.04736 D25 -1.04715 0.00000 0.00004 0.00012 0.00015 -1.04700 D26 1.04725 0.00000 0.00004 0.00011 0.00016 1.04741 D27 -3.14154 0.00000 0.00004 0.00013 0.00017 -3.14137 D28 1.04717 0.00000 0.00006 0.00011 0.00017 1.04734 D29 3.14155 0.00000 0.00007 0.00014 0.00021 -3.14142 D30 -1.04723 0.00000 0.00007 0.00012 0.00018 -1.04704 D31 -1.04722 0.00000 0.00005 0.00004 0.00009 -1.04712 D32 1.04717 0.00000 0.00006 0.00008 0.00013 1.04730 D33 3.14158 0.00000 0.00005 0.00005 0.00010 -3.14151 D34 3.14155 0.00000 0.00005 0.00004 0.00010 -3.14154 D35 -1.04725 0.00000 0.00006 0.00008 0.00014 -1.04711 D36 1.04716 0.00000 0.00006 0.00005 0.00011 1.04726 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000467 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-2.488446D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030986 0.015464 -0.000040 2 6 0 -1.497524 0.015482 -0.000019 3 1 0 -1.795857 -0.513901 0.916484 4 1 0 -1.795903 1.073879 0.000206 5 1 0 -1.796005 -0.513518 -0.916694 6 6 0 0.540503 0.736174 -1.247935 7 1 0 0.141154 1.758863 -1.185809 8 1 0 1.637834 0.700344 -1.186169 9 1 0 0.140905 0.171487 -2.102749 10 6 0 0.540438 0.735830 1.248068 11 1 0 0.141074 0.170690 2.102675 12 1 0 1.637774 0.700262 1.186135 13 1 0 0.140794 1.758416 1.186337 14 6 0 0.540451 -1.425598 -0.000121 15 1 0 0.141086 -1.883228 -0.916805 16 1 0 1.637772 -1.354134 0.000050 17 1 0 0.140832 -1.883356 0.916385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528510 0.000000 3 H 2.111302 1.099649 0.000000 4 H 2.111342 1.099651 1.833197 0.000000 5 H 2.111390 1.099648 1.833178 1.833176 0.000000 6 C 1.528486 2.496045 3.421399 2.670335 2.670340 7 H 2.111309 2.670344 3.652000 2.372345 2.998120 8 H 2.111380 3.421470 4.205446 3.652063 3.652031 9 H 2.111352 2.670254 3.651927 2.997991 2.372252 10 C 1.528478 2.495979 2.670215 2.670192 3.421407 11 H 2.111310 2.670284 2.372217 2.998001 3.651986 12 H 2.111334 3.421400 3.651948 3.651870 4.205471 13 H 2.111263 2.670083 2.997809 2.371981 3.651795 14 C 1.528467 2.496007 2.670148 3.421393 2.670397 15 H 2.111305 2.670326 2.997959 3.652029 2.372431 16 H 2.111293 3.421393 3.651801 4.205398 3.652106 17 H 2.111259 2.670129 2.371954 3.651788 2.997994 6 7 8 9 10 6 C 0.000000 7 H 1.099651 0.000000 8 H 1.099652 1.833171 0.000000 9 H 1.099662 1.833178 1.833196 0.000000 10 C 2.496003 2.670165 2.670402 3.421415 0.000000 11 H 3.421389 3.651907 3.652030 4.205424 1.099649 12 H 2.670204 2.997770 2.372304 3.651983 1.099657 13 H 2.670285 2.372146 2.998238 3.651907 1.099640 14 C 2.496056 3.421415 2.670316 2.670461 2.495946 15 H 2.670289 3.652011 2.997941 2.372407 3.421348 16 H 2.670366 3.651969 2.372339 2.998315 2.670139 17 H 3.421396 4.205350 3.652020 3.652060 2.670174 11 12 13 14 15 11 H 0.000000 12 H 1.833194 0.000000 13 H 1.833180 1.833204 0.000000 14 C 2.670091 2.670318 3.421308 0.000000 15 H 3.651827 3.651966 4.205327 1.099649 0.000000 16 H 2.997704 2.372202 3.651874 1.099646 1.833202 17 H 2.372001 2.998113 3.651763 1.099646 1.833190 16 17 16 H 0.000000 17 H 1.833187 0.000000 Stoichiometry C4H12N(2) 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 0.000024 0.000015 0.000029 2 6 0 -0.472021 -1.448915 0.118845 3 1 0 -1.553968 -1.427170 -0.076466 4 1 0 0.089593 -2.009115 -0.642732 5 1 0 -0.228178 -1.759040 1.145289 6 6 0 1.505034 0.068363 0.257993 7 1 0 1.968643 -0.566993 -0.510526 8 1 0 1.777116 1.129127 0.158062 9 1 0 1.650869 -0.317070 1.277517 10 6 0 -0.300097 0.519929 -1.405624 11 1 0 -1.390579 0.444078 -1.525311 12 1 0 0.061596 1.558250 -1.423291 13 1 0 0.252921 -0.138086 -2.091478 14 6 0 -0.732933 0.860629 1.028779 15 1 0 -0.476142 0.436166 2.010165 16 1 0 -0.350024 1.882120 0.890369 17 1 0 -1.801908 0.767590 0.788244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653762 4.5652726 4.5651389 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8238546101 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931451 -0.173481 0.319657 0.011044 Ang= -42.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247767385 A.U. after 10 cycles NFock= 10 Conv=0.53D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003701 0.000000850 -0.000002585 2 6 0.000014660 -0.000001838 -0.000002501 3 1 -0.000001607 0.000003754 -0.000001389 4 1 0.000000540 -0.000005107 0.000001661 5 1 0.000007766 0.000003819 0.000006112 6 6 -0.000010115 -0.000011988 0.000006649 7 1 -0.000000742 -0.000005497 0.000000195 8 1 -0.000015271 -0.000007056 0.000003352 9 1 0.000003537 0.000001528 0.000010802 10 6 0.000001744 -0.000008938 -0.000013014 11 1 0.000009339 0.000008166 0.000000383 12 1 -0.000008889 0.000003104 -0.000000017 13 1 0.000005995 0.000008156 0.000004840 14 6 -0.000009842 0.000021341 -0.000009567 15 1 0.000003175 -0.000001354 0.000000931 16 1 -0.000001058 -0.000004014 -0.000004787 17 1 0.000004472 -0.000004927 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021341 RMS 0.000007023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035526 RMS 0.000007111 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -4.13D-06 DEPred=-2.49D-09 R= 1.66D+03 TightC=F SS= 1.41D+00 RLast= 8.89D-04 DXNew= 8.4090D-02 2.6671D-03 Trust test= 1.66D+03 RLast= 8.89D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00694 0.00945 0.01117 0.01522 0.03776 Eigenvalues --- 0.06067 0.06200 0.06338 0.06670 0.06731 Eigenvalues --- 0.06777 0.06944 0.07097 0.07478 0.09287 Eigenvalues --- 0.09972 0.14568 0.15059 0.15599 0.15783 Eigenvalues --- 0.15999 0.16000 0.16539 0.16991 0.17420 Eigenvalues --- 0.19878 0.20669 0.21504 0.24321 0.26412 Eigenvalues --- 0.34843 0.35242 0.36376 0.37070 0.37186 Eigenvalues --- 0.37227 0.37229 0.37230 0.37276 0.37761 Eigenvalues --- 0.38861 0.40574 0.43361 0.77063 0.82437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.19085 -0.18121 0.15970 0.53856 0.29210 Iteration 1 RMS(Cart)= 0.00010611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88846 -0.00002 -0.00012 -0.00001 -0.00013 2.88834 R2 2.88842 -0.00004 -0.00010 -0.00001 -0.00011 2.88831 R3 2.88840 0.00000 -0.00008 -0.00002 -0.00009 2.88831 R4 2.88838 -0.00001 -0.00005 -0.00002 -0.00007 2.88831 R5 2.07803 0.00000 -0.00001 0.00000 -0.00001 2.07803 R6 2.07804 -0.00001 0.00000 0.00000 -0.00001 2.07803 R7 2.07803 -0.00001 0.00000 0.00000 0.00000 2.07803 R8 2.07804 0.00000 0.00000 0.00000 -0.00001 2.07803 R9 2.07804 -0.00001 -0.00001 0.00000 -0.00001 2.07803 R10 2.07806 -0.00001 -0.00002 0.00000 -0.00002 2.07804 R11 2.07804 -0.00001 0.00000 -0.00001 0.00000 2.07803 R12 2.07805 -0.00001 -0.00002 0.00000 -0.00002 2.07803 R13 2.07802 0.00001 0.00001 0.00000 0.00001 2.07803 R14 2.07804 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A1 1.91065 0.00000 -0.00003 0.00000 -0.00003 1.91063 A2 1.91059 0.00000 0.00004 0.00000 0.00004 1.91063 A3 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A4 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A5 1.91071 -0.00001 -0.00007 0.00000 -0.00007 1.91064 A6 1.91059 0.00001 0.00005 0.00000 0.00005 1.91064 A7 1.84554 0.00001 0.00008 -0.00001 0.00007 1.84561 A8 1.84559 0.00000 0.00002 0.00000 0.00002 1.84562 A9 1.84566 -0.00001 -0.00005 0.00001 -0.00004 1.84562 A10 1.97096 0.00000 -0.00003 0.00000 -0.00003 1.97093 A11 1.97093 0.00000 -0.00001 0.00000 -0.00001 1.97092 A12 1.97092 0.00000 -0.00001 0.00000 -0.00001 1.97091 A13 1.84558 0.00000 0.00006 -0.00001 0.00005 1.84563 A14 1.84567 -0.00001 -0.00005 0.00001 -0.00004 1.84563 A15 1.84562 0.00000 -0.00003 0.00002 -0.00001 1.84561 A16 1.97091 0.00001 0.00002 -0.00001 0.00001 1.97092 A17 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 A18 1.97094 0.00000 -0.00001 -0.00001 -0.00001 1.97092 A19 1.84559 0.00001 0.00003 0.00000 0.00004 1.84562 A20 1.84561 0.00000 0.00002 0.00000 0.00003 1.84564 A21 1.84554 0.00001 0.00006 0.00001 0.00007 1.84561 A22 1.97094 -0.00001 -0.00003 -0.00001 -0.00003 1.97091 A23 1.97094 -0.00001 -0.00002 -0.00001 -0.00003 1.97092 A24 1.97097 -0.00001 -0.00006 0.00000 -0.00006 1.97092 A25 1.84560 0.00000 0.00001 0.00000 0.00001 1.84561 A26 1.84558 0.00000 0.00005 0.00000 0.00004 1.84563 A27 1.84554 0.00001 0.00009 -0.00001 0.00008 1.84562 A28 1.97097 -0.00001 -0.00006 0.00001 -0.00006 1.97092 A29 1.97095 0.00000 -0.00003 0.00000 -0.00003 1.97092 A30 1.97095 0.00000 -0.00003 0.00000 -0.00003 1.97092 D1 3.14154 0.00000 0.00004 0.00000 0.00004 3.14158 D2 -1.04726 0.00000 0.00005 0.00000 0.00005 -1.04721 D3 1.04715 0.00000 0.00003 0.00000 0.00003 1.04718 D4 -1.04726 0.00000 0.00006 0.00000 0.00006 -1.04720 D5 1.04713 0.00000 0.00008 0.00000 0.00007 1.04720 D6 3.14153 0.00000 0.00006 0.00000 0.00006 3.14159 D7 1.04705 0.00001 0.00014 0.00000 0.00014 1.04719 D8 3.14144 0.00001 0.00016 0.00000 0.00016 3.14159 D9 -1.04734 0.00001 0.00014 0.00000 0.00014 -1.04720 D10 1.04732 0.00000 -0.00012 0.00003 -0.00009 1.04723 D11 -3.14148 0.00000 -0.00009 0.00002 -0.00007 -3.14156 D12 -1.04704 0.00000 -0.00014 0.00003 -0.00011 -1.04716 D13 -1.04704 0.00000 -0.00015 0.00002 -0.00013 -1.04717 D14 1.04735 0.00000 -0.00013 0.00001 -0.00012 1.04723 D15 -3.14140 0.00000 -0.00018 0.00002 -0.00016 -3.14155 D16 -3.14142 0.00000 -0.00018 0.00002 -0.00016 -3.14158 D17 -1.04704 0.00000 -0.00015 0.00001 -0.00014 -1.04718 D18 1.04740 -0.00001 -0.00020 0.00002 -0.00018 1.04722 D19 1.04734 0.00000 -0.00008 0.00001 -0.00007 1.04727 D20 -3.14144 0.00000 -0.00008 0.00000 -0.00008 -3.14152 D21 -1.04703 0.00000 -0.00010 0.00001 -0.00009 -1.04712 D22 -3.14145 0.00000 -0.00008 0.00001 -0.00007 -3.14153 D23 -1.04705 0.00000 -0.00008 0.00001 -0.00008 -1.04713 D24 1.04736 0.00000 -0.00011 0.00001 -0.00009 1.04727 D25 -1.04700 0.00000 -0.00013 0.00001 -0.00012 -1.04711 D26 1.04741 0.00000 -0.00013 0.00001 -0.00012 1.04728 D27 -3.14137 -0.00001 -0.00016 0.00002 -0.00014 -3.14150 D28 1.04734 0.00000 -0.00018 0.00003 -0.00015 1.04718 D29 -3.14142 -0.00001 -0.00022 0.00003 -0.00019 3.14157 D30 -1.04704 0.00000 -0.00019 0.00003 -0.00016 -1.04721 D31 -1.04712 0.00000 -0.00010 0.00003 -0.00007 -1.04720 D32 1.04730 0.00000 -0.00014 0.00003 -0.00011 1.04719 D33 -3.14151 0.00000 -0.00011 0.00003 -0.00008 -3.14159 D34 -3.14154 0.00001 -0.00010 0.00003 -0.00008 3.14157 D35 -1.04711 0.00000 -0.00015 0.00003 -0.00011 -1.04723 D36 1.04726 0.00000 -0.00011 0.00003 -0.00009 1.04718 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000408 0.000060 NO RMS Displacement 0.000106 0.000040 NO Predicted change in Energy=-7.717066D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030973 0.015484 0.000002 2 6 0 -1.497470 0.015489 -0.000022 3 1 0 -1.795899 -0.513826 0.916486 4 1 0 -1.795882 1.073873 0.000111 5 1 0 -1.795880 -0.513576 -0.916681 6 6 0 0.540462 0.736143 -1.247864 7 1 0 0.141037 1.758805 -1.185865 8 1 0 1.637785 0.700384 -1.186015 9 1 0 0.140980 0.171354 -2.102649 10 6 0 0.540426 0.735827 1.248063 11 1 0 0.141018 0.170765 2.102699 12 1 0 1.637753 0.700189 1.186189 13 1 0 0.140909 1.758469 1.186352 14 6 0 0.540427 -1.425542 -0.000173 15 1 0 0.140964 -1.883159 -0.916818 16 1 0 1.637751 -1.354126 -0.000166 17 1 0 0.140963 -1.883398 0.916350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528443 0.000000 3 H 2.111296 1.099646 0.000000 4 H 2.111299 1.099648 1.833175 0.000000 5 H 2.111304 1.099647 1.833167 1.833167 0.000000 6 C 1.528430 2.495920 3.421318 2.670207 2.670201 7 H 2.111295 2.670222 3.651911 2.372199 2.997971 8 H 2.111296 3.421328 4.205354 3.651911 3.651889 9 H 2.111289 2.670179 3.651869 2.997928 2.372146 10 C 1.528428 2.495921 2.670204 2.670205 3.421323 11 H 2.111293 2.670241 2.372217 2.998010 3.651924 12 H 2.111304 3.421335 3.651922 3.651886 4.205369 13 H 2.111281 2.670158 2.997895 2.372130 3.651861 14 C 1.528430 2.495916 2.670189 3.421317 2.670206 15 H 2.111280 2.670178 2.997919 3.651872 2.372156 16 H 2.111295 3.421324 3.651891 4.205355 3.651896 17 H 2.111289 2.670201 2.372164 3.651891 2.997962 6 7 8 9 10 6 C 0.000000 7 H 1.099647 0.000000 8 H 1.099646 1.833169 0.000000 9 H 1.099650 1.833165 1.833171 0.000000 10 C 2.495927 2.670207 2.670241 3.421324 0.000000 11 H 3.421327 3.651921 3.651910 4.205348 1.099647 12 H 2.670198 2.997911 2.372204 3.651911 1.099648 13 H 2.670244 2.372217 2.998050 3.651912 1.099645 14 C 2.495919 3.421322 2.670201 2.670213 2.495918 15 H 2.670193 3.651888 2.997938 2.372176 3.421311 16 H 2.670209 3.651900 2.372182 2.997974 2.670225 17 H 3.421318 4.205348 3.651896 3.651898 2.670195 11 12 13 14 15 11 H 0.000000 12 H 1.833166 0.000000 13 H 1.833166 1.833167 0.000000 14 C 2.670168 2.670264 3.421313 0.000000 15 H 3.651861 3.651945 4.205327 1.099646 0.000000 16 H 2.997923 2.372266 3.651932 1.099645 1.833166 17 H 2.372132 2.998018 3.651862 1.099645 1.833169 16 17 16 H 0.000000 17 H 1.833169 0.000000 Stoichiometry C4H12N(2) 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 -0.000003 0.000010 0.000002 2 6 0 0.245236 -1.249860 -0.844875 3 1 0 -0.614055 -1.909985 -0.657591 4 1 0 0.298068 -0.900505 -1.886213 5 1 0 1.195343 -1.671174 -0.485689 6 6 0 1.153408 0.983147 -0.197944 7 1 0 1.161211 1.221818 -1.271349 8 1 0 0.916140 1.852377 0.432424 9 1 0 2.058487 0.451098 0.129144 10 6 0 -1.310154 0.658001 -0.432021 11 1 0 -2.092347 -0.096685 -0.265148 12 1 0 -1.425303 1.543410 0.209865 13 1 0 -1.180231 0.912691 -1.493847 14 6 0 -0.088490 -0.391293 1.474841 15 1 0 0.878158 -0.855186 1.719006 16 1 0 -0.264203 0.546078 2.022273 17 1 0 -0.931244 -1.093977 1.547104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655258 4.5655074 4.5655007 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8287639471 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.852244 -0.327506 -0.275711 -0.300671 Ang= -63.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763062 A.U. after 9 cycles NFock= 9 Conv=0.39D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000029149 0.000010751 0.000011832 2 6 -0.000017425 -0.000007677 -0.000003634 3 1 0.000000123 -0.000002423 -0.000000953 4 1 -0.000002333 0.000001201 -0.000001896 5 1 0.000004093 0.000000967 0.000000081 6 6 -0.000005591 0.000001291 -0.000003163 7 1 0.000004055 0.000001544 -0.000000246 8 1 0.000000443 -0.000001641 0.000000441 9 1 -0.000000316 0.000001289 0.000003945 10 6 -0.000012015 -0.000000193 -0.000008165 11 1 -0.000000602 0.000000041 -0.000003427 12 1 0.000000533 0.000001182 0.000002738 13 1 -0.000001759 -0.000003382 -0.000000304 14 6 0.000004525 -0.000001912 -0.000001707 15 1 0.000000090 -0.000001504 0.000001008 16 1 -0.000001620 0.000002104 0.000001326 17 1 -0.000001352 -0.000001640 0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029149 RMS 0.000006093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015541 RMS 0.000002899 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= 4.32D-06 DEPred=-7.72D-09 R=-5.60D+02 Trust test=-5.60D+02 RLast= 7.45D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00489 0.01118 0.01298 0.02097 Eigenvalues --- 0.05244 0.06062 0.06377 0.06682 0.06722 Eigenvalues --- 0.06751 0.06824 0.07132 0.07714 0.08506 Eigenvalues --- 0.09261 0.10590 0.12950 0.15189 0.15495 Eigenvalues --- 0.15866 0.15971 0.15999 0.16221 0.16688 Eigenvalues --- 0.17466 0.20420 0.20807 0.23993 0.26708 Eigenvalues --- 0.30042 0.35105 0.36163 0.36966 0.37137 Eigenvalues --- 0.37171 0.37205 0.37228 0.37230 0.37252 Eigenvalues --- 0.40820 0.45909 0.77837 1.02600 2.44401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.04792691D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.56308 0.15719 -1.04274 0.01170 0.31077 Iteration 1 RMS(Cart)= 0.00022428 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88834 0.00002 0.00000 -0.00010 -0.00010 2.88824 R2 2.88831 0.00000 -0.00001 -0.00010 -0.00011 2.88820 R3 2.88831 -0.00001 0.00000 -0.00021 -0.00022 2.88809 R4 2.88831 0.00000 -0.00002 -0.00026 -0.00028 2.88804 R5 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R6 2.07803 0.00000 0.00000 -0.00005 -0.00005 2.07798 R7 2.07803 0.00000 0.00000 -0.00006 -0.00006 2.07797 R8 2.07803 0.00000 0.00001 -0.00005 -0.00005 2.07798 R9 2.07803 0.00000 0.00000 -0.00005 -0.00005 2.07798 R10 2.07804 0.00000 0.00000 0.00000 0.00001 2.07804 R11 2.07803 0.00000 0.00000 -0.00007 -0.00007 2.07796 R12 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R13 2.07803 0.00000 0.00000 0.00003 0.00003 2.07806 R14 2.07803 0.00000 0.00000 -0.00006 -0.00005 2.07798 R15 2.07803 0.00000 0.00000 -0.00004 -0.00004 2.07799 R16 2.07803 0.00000 0.00000 0.00006 0.00006 2.07809 A1 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 A2 1.91063 0.00000 0.00000 0.00005 0.00004 1.91067 A3 1.91062 0.00000 0.00000 -0.00010 -0.00010 1.91052 A4 1.91065 0.00000 -0.00001 -0.00002 -0.00003 1.91062 A5 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A6 1.91064 0.00000 0.00000 0.00006 0.00006 1.91070 A7 1.84561 0.00000 0.00000 -0.00013 -0.00013 1.84548 A8 1.84562 0.00000 0.00000 0.00002 0.00003 1.84564 A9 1.84562 0.00000 0.00001 0.00010 0.00010 1.84573 A10 1.97093 0.00000 0.00000 0.00005 0.00005 1.97098 A11 1.97092 0.00000 0.00000 -0.00002 -0.00002 1.97090 A12 1.97091 0.00000 -0.00001 -0.00002 -0.00003 1.97089 A13 1.84563 0.00000 0.00000 -0.00012 -0.00012 1.84551 A14 1.84563 0.00000 0.00002 0.00013 0.00015 1.84578 A15 1.84561 0.00000 0.00001 0.00024 0.00024 1.84586 A16 1.97092 0.00000 -0.00001 -0.00008 -0.00009 1.97083 A17 1.97091 0.00000 0.00000 -0.00005 -0.00005 1.97086 A18 1.97092 0.00000 0.00000 -0.00009 -0.00009 1.97083 A19 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A20 1.84564 0.00000 0.00000 0.00002 0.00003 1.84566 A21 1.84561 0.00000 -0.00001 0.00013 0.00013 1.84574 A22 1.97091 0.00000 0.00000 -0.00008 -0.00008 1.97083 A23 1.97092 0.00000 0.00000 -0.00007 -0.00007 1.97085 A24 1.97092 0.00000 0.00000 0.00002 0.00002 1.97094 A25 1.84561 0.00000 0.00001 -0.00004 -0.00003 1.84558 A26 1.84563 0.00000 0.00000 -0.00008 -0.00009 1.84554 A27 1.84562 0.00000 -0.00001 -0.00003 -0.00004 1.84558 A28 1.97092 0.00000 0.00000 0.00010 0.00010 1.97102 A29 1.97092 0.00000 0.00000 0.00002 0.00002 1.97094 A30 1.97092 0.00000 0.00000 0.00001 0.00001 1.97094 D1 3.14158 0.00000 -0.00002 -0.00012 -0.00014 3.14144 D2 -1.04721 0.00000 -0.00001 -0.00012 -0.00013 -1.04734 D3 1.04718 0.00000 -0.00002 -0.00009 -0.00010 1.04708 D4 -1.04720 0.00000 -0.00003 -0.00011 -0.00014 -1.04734 D5 1.04720 0.00000 -0.00003 -0.00011 -0.00013 1.04707 D6 3.14159 0.00000 -0.00003 -0.00007 -0.00010 3.14149 D7 1.04719 0.00000 -0.00003 -0.00007 -0.00010 1.04709 D8 3.14159 0.00000 -0.00003 -0.00007 -0.00010 3.14149 D9 -1.04720 0.00000 -0.00003 -0.00003 -0.00007 -1.04727 D10 1.04723 0.00000 0.00003 0.00043 0.00046 1.04769 D11 -3.14156 0.00000 0.00003 0.00034 0.00037 -3.14118 D12 -1.04716 0.00000 0.00004 0.00042 0.00046 -1.04670 D13 -1.04717 0.00000 0.00004 0.00037 0.00042 -1.04675 D14 1.04723 0.00000 0.00004 0.00029 0.00033 1.04756 D15 -3.14155 0.00000 0.00005 0.00037 0.00041 -3.14114 D16 -3.14158 0.00000 0.00004 0.00032 0.00036 -3.14122 D17 -1.04718 0.00000 0.00004 0.00023 0.00027 -1.04691 D18 1.04722 0.00000 0.00004 0.00031 0.00035 1.04757 D19 1.04727 0.00000 0.00004 0.00006 0.00010 1.04737 D20 -3.14152 0.00000 0.00004 -0.00002 0.00002 -3.14150 D21 -1.04712 0.00000 0.00004 0.00008 0.00012 -1.04700 D22 -3.14153 0.00000 0.00003 0.00010 0.00013 -3.14139 D23 -1.04713 0.00000 0.00003 0.00002 0.00005 -1.04708 D24 1.04727 0.00000 0.00003 0.00012 0.00015 1.04742 D25 -1.04711 0.00000 0.00004 0.00012 0.00016 -1.04695 D26 1.04728 0.00000 0.00004 0.00004 0.00008 1.04737 D27 -3.14150 0.00000 0.00004 0.00014 0.00018 -3.14132 D28 1.04718 0.00000 0.00002 0.00022 0.00025 1.04743 D29 3.14157 0.00000 0.00003 0.00027 0.00030 -3.14131 D30 -1.04721 0.00000 0.00002 0.00023 0.00026 -1.04695 D31 -1.04720 0.00000 0.00002 0.00026 0.00028 -1.04692 D32 1.04719 0.00000 0.00002 0.00031 0.00033 1.04753 D33 -3.14159 0.00000 0.00002 0.00028 0.00029 -3.14130 D34 3.14157 0.00000 0.00002 0.00026 0.00027 -3.14134 D35 -1.04723 0.00000 0.00002 0.00031 0.00033 -1.04690 D36 1.04718 0.00000 0.00002 0.00027 0.00029 1.04746 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000746 0.000060 NO RMS Displacement 0.000224 0.000040 NO Predicted change in Energy=-3.519777D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030998 0.015467 0.000017 2 6 0 -1.497393 0.015383 -0.000035 3 1 0 -1.795668 -0.514046 0.916466 4 1 0 -1.795887 1.073717 0.000169 5 1 0 -1.795857 -0.513630 -0.916668 6 6 0 0.540473 0.736050 -1.247827 7 1 0 0.141344 1.758783 -1.185545 8 1 0 1.637781 0.700092 -1.186277 9 1 0 0.140771 0.171641 -2.102764 10 6 0 0.540411 0.735849 1.247931 11 1 0 0.141143 0.170779 2.102580 12 1 0 1.637731 0.700281 1.186052 13 1 0 0.140809 1.758481 1.186350 14 6 0 0.540343 -1.425443 -0.000116 15 1 0 0.141085 -1.882950 -0.916872 16 1 0 1.637644 -1.353981 0.000228 17 1 0 0.140589 -1.883319 0.916311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528391 0.000000 3 H 2.111154 1.099653 0.000000 4 H 2.111256 1.099622 1.833191 0.000000 5 H 2.111316 1.099614 1.833134 1.833100 0.000000 6 C 1.528372 2.495845 3.421178 2.670223 2.670169 7 H 2.111134 2.670269 3.651879 2.372361 2.998150 8 H 2.111340 3.421302 4.205263 3.652030 3.651805 9 H 2.111428 2.670106 3.651810 2.997784 2.372119 10 C 1.528314 2.495824 2.670089 2.670085 3.421233 11 H 2.111167 2.670195 2.372149 2.997919 3.651883 12 H 2.111217 3.421240 3.651780 3.651781 4.205298 13 H 2.111290 2.670132 2.997859 2.372071 3.651828 14 C 1.528284 2.495665 2.669778 3.421077 2.670075 15 H 2.111111 2.669993 2.997672 3.651671 2.372084 16 H 2.111089 3.421054 3.651386 4.205098 3.651824 17 H 2.111159 2.669783 2.371498 3.651481 2.997613 6 7 8 9 10 6 C 0.000000 7 H 1.099621 0.000000 8 H 1.099621 1.833071 0.000000 9 H 1.099653 1.833115 1.833098 0.000000 10 C 2.495758 2.669730 2.670369 3.421286 0.000000 11 H 3.421144 3.651510 3.651942 4.205344 1.099611 12 H 2.670022 2.997344 2.372328 3.651938 1.099638 13 H 2.670265 2.371895 2.998411 3.651894 1.099660 14 C 2.495764 3.421073 2.670065 2.670480 2.495757 15 H 2.669870 3.651631 2.997463 2.372274 3.421102 16 H 2.670141 3.651612 2.372132 2.998454 2.669845 17 H 3.421183 4.205081 3.651913 3.652078 2.670182 11 12 13 14 15 11 H 0.000000 12 H 1.833077 0.000000 13 H 1.833106 1.833184 0.000000 14 C 2.669947 2.670198 3.421213 0.000000 15 H 3.651698 3.651755 4.205183 1.099619 0.000000 16 H 2.997381 2.371954 3.651687 1.099626 1.833186 17 H 2.372036 2.998196 3.651798 1.099678 1.833182 16 17 16 H 0.000000 17 H 1.833188 0.000000 Stoichiometry C4H12N(2) 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 0.000019 0.000025 0.000023 2 6 0 -1.112469 -0.265485 -1.013808 3 1 0 -1.862419 0.521178 -0.846557 4 1 0 -0.636575 -0.200344 -2.002975 5 1 0 -1.490095 -1.272715 -0.785691 6 6 0 1.096169 -1.053116 -0.158940 7 1 0 1.462894 -0.948631 -1.190328 8 1 0 1.858799 -0.806270 0.593808 9 1 0 0.609146 -2.021458 0.026417 10 6 0 0.589269 1.389202 -0.242291 11 1 0 -0.244976 2.093863 -0.113324 12 1 0 1.377222 1.515303 0.514300 13 1 0 0.980731 1.372380 -1.269777 14 6 0 -0.573003 -0.070643 1.415051 15 1 0 -0.977132 -1.087608 1.522856 16 1 0 0.272408 0.128159 2.089540 17 1 0 -1.349933 0.706218 1.461499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661968 4.5660027 4.5657589 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8383541915 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733496 -0.073254 0.014982 0.675569 Ang= -85.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247762591 A.U. after 11 cycles NFock= 11 Conv=0.13D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000042933 -0.000000892 -0.000046519 2 6 -0.000006012 0.000012179 0.000021683 3 1 -0.000015512 0.000006425 0.000003906 4 1 -0.000005380 0.000016660 0.000002346 5 1 0.000004164 -0.000013113 -0.000015670 6 6 0.000004051 0.000020040 -0.000028267 7 1 -0.000012019 0.000021801 -0.000010597 8 1 0.000010845 -0.000003832 0.000016011 9 1 0.000000335 -0.000009906 0.000017371 10 6 0.000020305 0.000025909 0.000034137 11 1 -0.000010959 -0.000013286 0.000020190 12 1 0.000003735 0.000001352 -0.000002760 13 1 0.000004049 -0.000004444 -0.000009070 14 6 0.000014460 -0.000025924 0.000031305 15 1 -0.000000948 -0.000014589 -0.000016435 16 1 0.000021937 -0.000015640 -0.000007930 17 1 0.000009881 -0.000002740 -0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046519 RMS 0.000017077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070635 RMS 0.000014344 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= 4.71D-07 DEPred=-3.52D-09 R=-1.34D+02 Trust test=-1.34D+02 RLast= 1.65D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00379 0.00825 0.01026 0.01364 0.03313 Eigenvalues --- 0.05366 0.06096 0.06429 0.06685 0.06737 Eigenvalues --- 0.06772 0.06844 0.07290 0.07598 0.08228 Eigenvalues --- 0.09902 0.11943 0.13496 0.15245 0.15546 Eigenvalues --- 0.15822 0.15970 0.16001 0.16417 0.16888 Eigenvalues --- 0.17557 0.19184 0.21886 0.22607 0.23882 Eigenvalues --- 0.30192 0.33641 0.36498 0.36971 0.37115 Eigenvalues --- 0.37185 0.37209 0.37228 0.37243 0.37730 Eigenvalues --- 0.40538 0.44894 0.57769 0.87741 1.29322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.82294038D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05880 0.27299 0.08456 0.39283 0.19082 Iteration 1 RMS(Cart)= 0.00021206 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88824 0.00002 0.00011 0.00001 0.00011 2.88835 R2 2.88820 0.00002 0.00011 0.00000 0.00011 2.88832 R3 2.88809 0.00004 0.00022 0.00000 0.00022 2.88831 R4 2.88804 0.00007 0.00028 0.00000 0.00028 2.88832 R5 2.07804 0.00000 -0.00001 -0.00001 -0.00002 2.07802 R6 2.07798 0.00002 0.00005 -0.00001 0.00004 2.07803 R7 2.07797 0.00002 0.00006 -0.00001 0.00005 2.07802 R8 2.07798 0.00002 0.00005 -0.00001 0.00004 2.07803 R9 2.07798 0.00001 0.00005 -0.00001 0.00004 2.07802 R10 2.07804 -0.00001 0.00000 -0.00001 -0.00001 2.07803 R11 2.07796 0.00003 0.00007 -0.00001 0.00006 2.07802 R12 2.07801 0.00000 0.00002 -0.00001 0.00001 2.07803 R13 2.07806 -0.00001 -0.00003 -0.00001 -0.00004 2.07802 R14 2.07798 0.00002 0.00005 -0.00001 0.00005 2.07803 R15 2.07799 0.00002 0.00004 -0.00001 0.00003 2.07802 R16 2.07809 -0.00001 -0.00006 -0.00001 -0.00007 2.07802 A1 1.91064 -0.00001 -0.00002 -0.00001 -0.00002 1.91062 A2 1.91067 -0.00001 -0.00004 -0.00001 -0.00005 1.91062 A3 1.91052 0.00002 0.00010 0.00001 0.00010 1.91063 A4 1.91062 0.00001 0.00003 0.00000 0.00003 1.91065 A5 1.91065 -0.00001 -0.00001 0.00000 -0.00001 1.91064 A6 1.91070 -0.00001 -0.00006 0.00001 -0.00006 1.91064 A7 1.84548 0.00003 0.00013 0.00000 0.00013 1.84561 A8 1.84564 0.00000 -0.00002 -0.00001 -0.00003 1.84561 A9 1.84573 -0.00002 -0.00010 -0.00001 -0.00011 1.84562 A10 1.97098 -0.00001 -0.00005 0.00000 -0.00004 1.97094 A11 1.97090 0.00000 0.00002 0.00001 0.00002 1.97092 A12 1.97089 0.00001 0.00003 0.00000 0.00003 1.97092 A13 1.84551 0.00002 0.00012 0.00000 0.00012 1.84563 A14 1.84578 -0.00002 -0.00014 -0.00001 -0.00015 1.84563 A15 1.84586 -0.00003 -0.00025 0.00000 -0.00025 1.84561 A16 1.97083 0.00001 0.00009 0.00000 0.00009 1.97092 A17 1.97086 0.00000 0.00005 0.00001 0.00005 1.97091 A18 1.97083 0.00002 0.00009 0.00000 0.00009 1.97092 A19 1.84562 0.00000 0.00000 -0.00001 -0.00001 1.84562 A20 1.84566 0.00000 -0.00003 0.00000 -0.00003 1.84564 A21 1.84574 -0.00001 -0.00013 0.00000 -0.00014 1.84560 A22 1.97083 0.00000 0.00008 0.00000 0.00009 1.97092 A23 1.97085 0.00001 0.00007 0.00000 0.00008 1.97092 A24 1.97094 0.00000 -0.00002 0.00000 -0.00002 1.97092 A25 1.84558 0.00001 0.00003 0.00000 0.00003 1.84560 A26 1.84554 0.00002 0.00008 0.00000 0.00009 1.84563 A27 1.84558 0.00001 0.00003 0.00000 0.00003 1.84562 A28 1.97102 -0.00002 -0.00010 0.00000 -0.00010 1.97092 A29 1.97094 -0.00001 -0.00002 0.00000 -0.00002 1.97092 A30 1.97094 -0.00001 -0.00001 0.00000 -0.00001 1.97093 D1 3.14144 0.00000 0.00011 0.00002 0.00013 3.14157 D2 -1.04734 0.00000 0.00011 0.00002 0.00013 -1.04721 D3 1.04708 0.00000 0.00008 0.00001 0.00009 1.04717 D4 -1.04734 0.00000 0.00012 0.00000 0.00012 -1.04722 D5 1.04707 0.00000 0.00011 0.00001 0.00012 1.04719 D6 3.14149 0.00000 0.00008 0.00000 0.00008 3.14157 D7 1.04709 0.00000 0.00007 0.00001 0.00009 1.04717 D8 3.14149 0.00000 0.00007 0.00002 0.00008 3.14158 D9 -1.04727 0.00000 0.00004 0.00001 0.00005 -1.04722 D10 1.04769 -0.00001 -0.00042 0.00000 -0.00042 1.04727 D11 -3.14118 -0.00001 -0.00033 0.00000 -0.00033 -3.14151 D12 -1.04670 -0.00001 -0.00042 0.00000 -0.00042 -1.04712 D13 -1.04675 -0.00001 -0.00038 0.00002 -0.00036 -1.04711 D14 1.04756 0.00000 -0.00029 0.00002 -0.00027 1.04729 D15 -3.14114 -0.00001 -0.00037 0.00001 -0.00036 -3.14150 D16 -3.14122 0.00000 -0.00032 0.00001 -0.00031 -3.14153 D17 -1.04691 0.00001 -0.00022 0.00001 -0.00022 -1.04713 D18 1.04757 0.00000 -0.00031 0.00000 -0.00031 1.04727 D19 1.04737 0.00001 -0.00010 0.00002 -0.00007 1.04730 D20 -3.14150 0.00001 -0.00001 0.00002 0.00001 -3.14149 D21 -1.04700 0.00000 -0.00011 0.00002 -0.00009 -1.04709 D22 -3.14139 0.00000 -0.00012 0.00001 -0.00011 -3.14150 D23 -1.04708 0.00000 -0.00004 0.00001 -0.00003 -1.04711 D24 1.04742 0.00000 -0.00014 0.00001 -0.00013 1.04729 D25 -1.04695 -0.00001 -0.00015 0.00002 -0.00014 -1.04709 D26 1.04737 -0.00001 -0.00007 0.00001 -0.00005 1.04731 D27 -3.14132 -0.00001 -0.00017 0.00002 -0.00015 -3.14147 D28 1.04743 0.00000 -0.00023 -0.00001 -0.00024 1.04719 D29 -3.14131 0.00000 -0.00028 -0.00001 -0.00030 3.14158 D30 -1.04695 0.00000 -0.00024 -0.00001 -0.00025 -1.04720 D31 -1.04692 0.00000 -0.00026 -0.00001 -0.00027 -1.04719 D32 1.04753 0.00000 -0.00032 -0.00001 -0.00033 1.04720 D33 -3.14130 0.00000 -0.00028 -0.00001 -0.00028 -3.14158 D34 -3.14134 0.00000 -0.00026 -0.00001 -0.00027 3.14157 D35 -1.04690 0.00000 -0.00031 -0.00001 -0.00033 -1.04722 D36 1.04746 0.00000 -0.00027 -0.00001 -0.00028 1.04718 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000722 0.000060 NO RMS Displacement 0.000212 0.000040 NO Predicted change in Energy=-4.775916D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030977 0.015481 0.000003 2 6 0 -1.497474 0.015491 -0.000023 3 1 0 -1.795902 -0.513834 0.916476 4 1 0 -1.795879 1.073874 0.000116 5 1 0 -1.795876 -0.513562 -0.916687 6 6 0 0.540464 0.736142 -1.247865 7 1 0 0.141079 1.758816 -1.185843 8 1 0 1.637783 0.700343 -1.186041 9 1 0 0.140942 0.171378 -2.102642 10 6 0 0.540422 0.735832 1.248063 11 1 0 0.141034 0.170755 2.102693 12 1 0 1.637747 0.700223 1.186180 13 1 0 0.140873 1.758456 1.186349 14 6 0 0.540434 -1.425547 -0.000167 15 1 0 0.140976 -1.883164 -0.916811 16 1 0 1.637755 -1.354130 -0.000154 17 1 0 0.140962 -1.883400 0.916352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528451 0.000000 3 H 2.111299 1.099643 0.000000 4 H 2.111302 1.099645 1.833175 0.000000 5 H 2.111302 1.099642 1.833163 1.833161 0.000000 6 C 1.528431 2.495924 3.421318 2.670210 2.670191 7 H 2.111296 2.670245 3.651928 2.372226 2.997990 8 H 2.111294 3.421329 4.205353 3.651921 3.651867 9 H 2.111281 2.670152 3.651842 2.997894 2.372108 10 C 1.528429 2.495923 2.670211 2.670196 3.421318 11 H 2.111286 2.670249 2.372234 2.998014 3.651926 12 H 2.111302 3.421336 3.651933 3.651869 4.205364 13 H 2.111269 2.670129 2.997871 2.372090 3.651825 14 C 1.528434 2.495928 2.670191 3.421325 2.670219 15 H 2.111279 2.670189 2.997917 3.651881 2.372173 16 H 2.111296 3.421333 3.651891 4.205359 3.651904 17 H 2.111289 2.670206 2.372162 3.651891 2.997971 6 7 8 9 10 6 C 0.000000 7 H 1.099645 0.000000 8 H 1.099642 1.833164 0.000000 9 H 1.099645 1.833161 1.833165 0.000000 10 C 2.495928 2.670182 2.670266 3.421318 0.000000 11 H 3.421322 3.651905 3.651916 4.205335 1.099643 12 H 2.670186 2.997854 2.372220 3.651910 1.099645 13 H 2.670243 2.372193 2.998096 3.651887 1.099640 14 C 2.495926 3.421328 2.670183 2.670236 2.495924 15 H 2.670196 3.651903 2.997903 2.372200 3.421313 16 H 2.670218 3.651894 2.372169 2.998012 2.670230 17 H 3.421321 4.205349 3.651883 3.651908 2.670202 11 12 13 14 15 11 H 0.000000 12 H 1.833162 0.000000 13 H 1.833162 1.833164 0.000000 14 C 2.670153 2.670283 3.421308 0.000000 15 H 3.651847 3.651955 4.205316 1.099644 0.000000 16 H 2.997901 2.372288 3.651936 1.099642 1.833162 17 H 2.372120 2.998045 3.651851 1.099642 1.833164 16 17 16 H 0.000000 17 H 1.833166 0.000000 Stoichiometry C4H12N(2) 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 -0.000004 -0.000006 0.000011 2 6 0 0.436422 0.891698 -1.162123 3 1 0 -0.491515 1.209177 -1.659469 4 1 0 0.985983 1.728097 -0.706447 5 1 0 1.070429 0.260100 -1.801131 6 6 0 1.233963 -0.492486 0.755584 7 1 0 1.743962 0.412526 1.116242 8 1 0 0.852274 -1.123058 1.571615 9 1 0 1.828442 -1.055389 0.021449 10 6 0 -0.892661 0.799765 0.948498 11 1 0 -1.754751 1.121737 0.346543 12 1 0 -1.168871 0.105250 1.755081 13 1 0 -0.277216 1.640769 1.299422 14 6 0 -0.777726 -1.198973 -0.541964 15 1 0 -0.083532 -1.726907 -1.211738 16 1 0 -1.059700 -1.794467 0.338428 17 1 0 -1.645465 -0.777814 -1.070044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655085 4.5655019 4.5654915 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8286665454 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.660823 -0.435448 0.548208 -0.270493 Ang= -97.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247759721 A.U. after 11 cycles NFock= 11 Conv=0.13D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000976 -0.000000671 -0.000001589 2 6 0.000003455 0.000002124 -0.000000431 3 1 -0.000004673 0.000002956 -0.000000428 4 1 0.000003111 0.000005258 -0.000000530 5 1 0.000000069 -0.000002023 -0.000005445 6 6 -0.000001210 -0.000002855 0.000003943 7 1 0.000001417 0.000003178 0.000000953 8 1 0.000005669 -0.000000262 0.000000977 9 1 0.000001976 0.000000533 0.000002657 10 6 0.000007474 -0.000005352 0.000001490 11 1 -0.000001935 0.000000789 0.000002788 12 1 -0.000003327 -0.000004364 -0.000001914 13 1 0.000002036 0.000006375 -0.000000240 14 6 -0.000008887 0.000001990 -0.000002977 15 1 0.000000015 -0.000003791 -0.000002268 16 1 0.000003356 -0.000003739 0.000000630 17 1 -0.000007572 -0.000000145 0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008887 RMS 0.000003380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007144 RMS 0.000002792 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= 2.87D-06 DEPred=-4.78D-08 R=-6.01D+01 Trust test=-6.01D+01 RLast= 1.53D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00672 0.01098 0.01422 0.01546 0.03617 Eigenvalues --- 0.05154 0.06174 0.06519 0.06725 0.06734 Eigenvalues --- 0.06865 0.07033 0.07483 0.07860 0.09306 Eigenvalues --- 0.10095 0.12734 0.14313 0.15410 0.15641 Eigenvalues --- 0.15735 0.16077 0.16257 0.16456 0.18210 Eigenvalues --- 0.18879 0.20932 0.22888 0.23638 0.26846 Eigenvalues --- 0.33103 0.34727 0.36066 0.37144 0.37197 Eigenvalues --- 0.37228 0.37241 0.37779 0.37986 0.38945 Eigenvalues --- 0.43076 0.46673 0.85867 0.92969 1.12816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.36664 0.02609 0.58265 0.02183 0.00278 Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 0.00000 -0.00001 0.00003 0.00002 2.88838 R2 2.88832 0.00000 0.00000 -0.00002 -0.00002 2.88829 R3 2.88831 0.00000 0.00000 0.00000 0.00000 2.88831 R4 2.88832 0.00000 -0.00001 0.00002 0.00001 2.88833 R5 2.07802 0.00000 0.00000 -0.00001 0.00000 2.07802 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07802 0.00001 0.00000 -0.00001 0.00000 2.07802 R8 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R9 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R10 2.07803 0.00000 0.00001 -0.00001 -0.00001 2.07802 R11 2.07802 0.00000 0.00000 -0.00001 0.00000 2.07802 R12 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R13 2.07802 0.00001 0.00001 0.00000 0.00000 2.07802 R14 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07802 0.00001 0.00000 0.00000 0.00000 2.07802 R16 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 A1 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A2 1.91062 0.00001 0.00000 0.00000 0.00000 1.91062 A3 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A4 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A5 1.91064 0.00001 0.00000 0.00003 0.00003 1.91067 A6 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A7 1.84561 0.00000 0.00000 0.00000 -0.00001 1.84560 A8 1.84561 0.00000 0.00000 -0.00002 -0.00002 1.84560 A9 1.84562 0.00000 0.00001 -0.00002 -0.00001 1.84560 A10 1.97094 0.00000 0.00000 0.00002 0.00001 1.97095 A11 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A12 1.97092 0.00000 0.00000 0.00001 0.00001 1.97092 A13 1.84563 0.00000 -0.00001 0.00000 -0.00001 1.84562 A14 1.84563 0.00000 0.00001 -0.00002 -0.00002 1.84561 A15 1.84561 0.00000 0.00001 0.00001 0.00002 1.84563 A16 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 A17 1.97091 0.00000 0.00000 0.00001 0.00001 1.97092 A18 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A19 1.84562 0.00000 0.00000 0.00001 0.00001 1.84563 A20 1.84564 -0.00001 0.00000 -0.00002 -0.00001 1.84562 A21 1.84560 0.00000 0.00001 0.00000 0.00001 1.84561 A22 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97090 A23 1.97092 0.00000 -0.00001 0.00001 0.00001 1.97093 A24 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84560 0.00001 0.00000 0.00003 0.00003 1.84563 A26 1.84563 0.00000 0.00000 0.00001 0.00001 1.84564 A27 1.84562 0.00000 0.00000 -0.00001 -0.00001 1.84561 A28 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 A29 1.97092 0.00000 0.00000 -0.00002 -0.00002 1.97091 A30 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 D1 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 D2 -1.04721 0.00000 0.00000 0.00008 0.00008 -1.04714 D3 1.04717 0.00000 0.00000 0.00007 0.00007 1.04724 D4 -1.04722 0.00000 0.00001 0.00001 0.00002 -1.04720 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D7 1.04717 0.00000 0.00000 0.00004 0.00005 1.04722 D8 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 D9 -1.04722 0.00000 0.00001 0.00004 0.00005 -1.04717 D10 1.04727 0.00000 -0.00001 0.00005 0.00004 1.04731 D11 -3.14151 0.00000 -0.00002 0.00003 0.00001 -3.14150 D12 -1.04712 0.00000 -0.00001 0.00003 0.00002 -1.04710 D13 -1.04711 0.00000 -0.00002 0.00009 0.00007 -1.04704 D14 1.04729 0.00000 -0.00002 0.00007 0.00004 1.04733 D15 -3.14150 0.00000 -0.00002 0.00007 0.00005 -3.14145 D16 -3.14153 0.00000 -0.00002 0.00006 0.00004 -3.14149 D17 -1.04713 0.00000 -0.00002 0.00004 0.00002 -1.04711 D18 1.04727 0.00000 -0.00002 0.00004 0.00003 1.04729 D19 1.04730 0.00000 -0.00002 0.00003 0.00002 1.04731 D20 -3.14149 0.00000 -0.00002 0.00002 0.00000 -3.14149 D21 -1.04709 0.00000 -0.00002 0.00001 0.00000 -1.04709 D22 -3.14150 0.00000 -0.00001 -0.00003 -0.00004 -3.14154 D23 -1.04711 0.00000 -0.00001 -0.00004 -0.00005 -1.04716 D24 1.04729 0.00000 -0.00001 -0.00005 -0.00005 1.04724 D25 -1.04709 0.00000 -0.00001 0.00001 0.00000 -1.04709 D26 1.04731 0.00000 -0.00001 0.00000 -0.00002 1.04729 D27 -3.14147 0.00000 -0.00001 -0.00001 -0.00002 -3.14149 D28 1.04719 0.00000 0.00001 0.00001 0.00002 1.04721 D29 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D30 -1.04720 0.00000 0.00001 0.00002 0.00003 -1.04717 D31 -1.04719 0.00000 0.00001 0.00003 0.00003 -1.04716 D32 1.04720 0.00000 0.00001 0.00003 0.00004 1.04724 D33 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D34 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14158 D35 -1.04722 0.00000 0.00001 0.00003 0.00004 -1.04718 D36 1.04718 0.00000 0.00001 0.00004 0.00004 1.04723 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000160 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-1.064059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030985 0.015464 0.000002 2 6 0 -1.497477 0.015484 -0.000035 3 1 0 -1.795907 -0.513798 0.916487 4 1 0 -1.795858 1.073875 0.000052 5 1 0 -1.795860 -0.513607 -0.916680 6 6 0 0.540440 0.736157 -1.247844 7 1 0 0.141074 1.758838 -1.185759 8 1 0 1.637753 0.700347 -1.186028 9 1 0 0.140899 0.171439 -2.102638 10 6 0 0.540428 0.735843 1.248047 11 1 0 0.141053 0.170790 2.102697 12 1 0 1.637747 0.700217 1.186157 13 1 0 0.140892 1.758473 1.186313 14 6 0 0.540439 -1.425570 -0.000169 15 1 0 0.141015 -1.883203 -0.916822 16 1 0 1.637762 -1.354166 -0.000121 17 1 0 0.140932 -1.883426 0.916338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528462 0.000000 3 H 2.111302 1.099641 0.000000 4 H 2.111300 1.099647 1.833182 0.000000 5 H 2.111299 1.099640 1.833166 1.833165 0.000000 6 C 1.528418 2.495897 3.421291 2.670128 2.670183 7 H 2.111279 2.670220 3.651876 2.372135 2.998019 8 H 2.111264 3.421299 4.205323 3.651848 3.651840 9 H 2.111280 2.670120 3.651832 2.997786 2.372092 10 C 1.528429 2.495933 2.670205 2.670204 3.421317 11 H 2.111295 2.670278 2.372250 2.998050 3.651940 12 H 2.111287 3.421336 3.651922 3.651864 4.205348 13 H 2.111278 2.670147 2.997868 2.372107 3.651840 14 C 1.528438 2.495945 2.670225 3.421332 2.670199 15 H 2.111305 2.670237 2.997992 3.651909 2.372188 16 H 2.111307 3.421354 3.651913 4.205369 3.651901 17 H 2.111290 2.670202 2.372177 3.651899 2.997919 6 7 8 9 10 6 C 0.000000 7 H 1.099647 0.000000 8 H 1.099637 1.833154 0.000000 9 H 1.099641 1.833167 1.833164 0.000000 10 C 2.495891 2.670096 2.670226 3.421296 0.000000 11 H 3.421298 3.651827 3.651884 4.205335 1.099642 12 H 2.670157 2.997782 2.372186 3.651894 1.099641 13 H 2.670186 2.372072 2.998038 3.651832 1.099642 14 C 2.495948 3.421340 2.670184 2.670290 2.495947 15 H 2.670237 3.651957 2.997904 2.372280 3.421343 16 H 2.670277 3.651932 2.372214 2.998107 2.670244 17 H 3.421331 4.205341 3.651890 3.651942 2.670243 11 12 13 14 15 11 H 0.000000 12 H 1.833148 0.000000 13 H 1.833166 1.833162 0.000000 14 C 2.670191 2.670285 3.421331 0.000000 15 H 3.651901 3.651957 4.205352 1.099646 0.000000 16 H 2.997911 2.372287 3.651954 1.099643 1.833159 17 H 2.372183 2.998078 3.651892 1.099647 1.833159 16 17 16 H 0.000000 17 H 1.833170 0.000000 Stoichiometry C4H12N(2) 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 -0.000016 0.000018 0.000011 2 6 0 0.244955 -1.255020 -0.837287 3 1 0 -0.291352 -1.091960 -1.783330 4 1 0 1.334945 -1.318341 -0.968182 5 1 0 -0.165247 -2.089819 -0.250726 6 6 0 0.713710 -0.137286 1.344557 7 1 0 1.780462 -0.255904 1.105406 8 1 0 0.498348 0.791224 1.892908 9 1 0 0.280390 -1.027589 1.822893 10 6 0 0.541954 1.221351 -0.742086 11 1 0 -0.009149 1.261704 -1.692807 12 1 0 0.335270 2.082555 -0.090305 13 1 0 1.617189 1.035181 -0.877816 14 6 0 -1.500609 0.170940 0.234807 15 1 0 -1.824254 -0.734566 0.768225 16 1 0 -1.606158 1.084231 0.838109 17 1 0 -1.950385 0.263253 -0.764394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655711 4.5655056 4.5654199 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8286506824 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.674234 0.560016 0.022819 0.480906 Ang= 95.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247761783 A.U. after 9 cycles NFock= 9 Conv=0.41D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015382 -0.000000436 0.000015454 2 6 0.000009336 0.000002801 0.000000552 3 1 -0.000003412 -0.000000031 0.000001155 4 1 0.000001398 -0.000000061 0.000001958 5 1 -0.000003671 0.000000915 -0.000002434 6 6 0.000003737 -0.000001570 -0.000008284 7 1 -0.000000412 0.000004595 -0.000005294 8 1 0.000003884 0.000000277 -0.000000162 9 1 0.000000071 -0.000003814 0.000000922 10 6 0.000002145 -0.000003246 -0.000004641 11 1 -0.000000286 -0.000002325 0.000002349 12 1 0.000003598 0.000000838 -0.000000901 13 1 0.000000104 0.000002052 -0.000000681 14 6 -0.000001525 0.000003720 0.000000627 15 1 0.000001372 -0.000000913 -0.000000685 16 1 -0.000001964 -0.000001405 0.000000264 17 1 0.000001008 -0.000001396 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015454 RMS 0.000004131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012650 RMS 0.000002687 Search for a local minimum. Step number 18 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.06D-06 DEPred=-1.06D-09 R= 1.94D+03 TightC=F SS= 1.41D+00 RLast= 2.56D-04 DXNew= 8.4090D-02 7.6828D-04 Trust test= 1.94D+03 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.01229 0.01322 0.01449 0.04643 Eigenvalues --- 0.06103 0.06311 0.06561 0.06775 0.06888 Eigenvalues --- 0.07061 0.07303 0.07557 0.08008 0.09840 Eigenvalues --- 0.12431 0.13742 0.14593 0.15319 0.15658 Eigenvalues --- 0.16005 0.16296 0.16539 0.17622 0.19079 Eigenvalues --- 0.20531 0.21607 0.24430 0.25631 0.29138 Eigenvalues --- 0.33445 0.34850 0.35781 0.37144 0.37219 Eigenvalues --- 0.37238 0.37509 0.37661 0.38316 0.39208 Eigenvalues --- 0.43188 0.50289 0.72302 0.82061 0.93045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35598 0.32444 -0.01038 0.31719 0.01278 Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88838 0.00000 -0.00002 0.00001 -0.00001 2.88837 R2 2.88829 0.00001 0.00002 0.00000 0.00002 2.88831 R3 2.88831 0.00000 0.00000 -0.00001 -0.00001 2.88830 R4 2.88833 0.00000 0.00000 0.00000 0.00000 2.88833 R5 2.07802 0.00000 0.00000 0.00000 0.00001 2.07803 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R8 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R9 2.07801 0.00000 0.00001 0.00000 0.00001 2.07802 R10 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R11 2.07802 0.00000 0.00000 0.00000 0.00001 2.07803 R12 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R13 2.07802 0.00000 0.00000 0.00000 0.00000 2.07803 R14 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 A1 1.91059 0.00000 0.00002 -0.00001 0.00001 1.91060 A2 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A4 1.91062 0.00000 0.00002 0.00000 0.00002 1.91064 A5 1.91067 0.00000 -0.00002 0.00000 -0.00002 1.91065 A6 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A7 1.84560 0.00000 0.00001 0.00001 0.00001 1.84562 A8 1.84560 0.00000 0.00001 -0.00001 0.00000 1.84560 A9 1.84560 0.00000 0.00001 0.00000 0.00001 1.84561 A10 1.97095 0.00000 -0.00001 0.00000 -0.00001 1.97094 A11 1.97093 0.00000 -0.00001 0.00000 -0.00001 1.97093 A12 1.97092 0.00000 -0.00001 0.00000 0.00000 1.97092 A13 1.84562 0.00001 0.00001 0.00001 0.00002 1.84564 A14 1.84561 0.00000 0.00001 -0.00001 0.00001 1.84561 A15 1.84563 -0.00001 -0.00001 -0.00001 -0.00002 1.84560 A16 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 A17 1.97092 0.00000 -0.00001 0.00000 0.00000 1.97092 A18 1.97093 0.00000 -0.00001 0.00000 0.00000 1.97093 A19 1.84563 0.00000 -0.00001 0.00000 -0.00001 1.84562 A20 1.84562 0.00000 0.00001 0.00000 0.00001 1.84563 A21 1.84561 0.00000 0.00000 0.00000 0.00000 1.84561 A22 1.97090 0.00000 0.00001 0.00000 0.00001 1.97091 A23 1.97093 0.00000 -0.00001 0.00000 0.00000 1.97093 A24 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84563 0.00000 -0.00002 0.00002 0.00000 1.84563 A26 1.84564 0.00000 -0.00001 0.00000 -0.00001 1.84563 A27 1.84561 0.00000 0.00001 0.00000 0.00001 1.84562 A28 1.97091 0.00000 0.00000 -0.00001 0.00000 1.97091 A29 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 A30 1.97093 0.00000 0.00000 0.00000 0.00000 1.97092 D1 -3.14155 0.00000 -0.00004 -0.00001 -0.00005 3.14158 D2 -1.04714 0.00000 -0.00005 -0.00001 -0.00006 -1.04720 D3 1.04724 0.00000 -0.00004 -0.00002 -0.00006 1.04718 D4 -1.04720 0.00000 -0.00001 -0.00002 -0.00002 -1.04722 D5 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D6 3.14159 0.00000 -0.00001 -0.00002 -0.00003 3.14156 D7 1.04722 0.00000 -0.00003 -0.00001 -0.00003 1.04719 D8 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D9 -1.04717 0.00000 -0.00003 -0.00001 -0.00004 -1.04721 D10 1.04731 0.00000 -0.00004 0.00001 -0.00004 1.04727 D11 -3.14150 0.00000 -0.00002 0.00000 -0.00002 -3.14152 D12 -1.04710 0.00000 -0.00003 0.00000 -0.00003 -1.04713 D13 -1.04704 0.00000 -0.00007 0.00000 -0.00006 -1.04710 D14 1.04733 0.00000 -0.00005 0.00000 -0.00005 1.04729 D15 -3.14145 0.00000 -0.00005 0.00000 -0.00006 -3.14150 D16 -3.14149 0.00000 -0.00004 0.00000 -0.00005 -3.14154 D17 -1.04711 0.00000 -0.00003 -0.00001 -0.00003 -1.04715 D18 1.04729 0.00000 -0.00003 -0.00001 -0.00004 1.04725 D19 1.04731 0.00000 -0.00002 0.00001 -0.00001 1.04731 D20 -3.14149 0.00000 -0.00001 0.00001 0.00000 -3.14149 D21 -1.04709 0.00000 -0.00001 0.00001 0.00000 -1.04710 D22 -3.14154 0.00000 0.00002 0.00000 0.00002 -3.14152 D23 -1.04716 0.00000 0.00003 0.00000 0.00002 -1.04713 D24 1.04724 0.00000 0.00003 0.00000 0.00002 1.04726 D25 -1.04709 0.00000 -0.00001 0.00001 0.00000 -1.04709 D26 1.04729 0.00000 0.00000 0.00000 0.00000 1.04730 D27 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D28 1.04721 0.00000 -0.00001 0.00001 0.00000 1.04721 D29 -3.14158 0.00000 -0.00002 0.00001 0.00000 -3.14159 D30 -1.04717 0.00000 -0.00002 0.00001 -0.00001 -1.04718 D31 -1.04716 0.00000 -0.00002 0.00003 0.00000 -1.04716 D32 1.04724 0.00000 -0.00003 0.00003 0.00000 1.04723 D33 -3.14154 0.00000 -0.00003 0.00002 -0.00001 -3.14155 D34 -3.14158 0.00000 -0.00002 0.00002 0.00000 -3.14158 D35 -1.04718 0.00000 -0.00003 0.00002 -0.00001 -1.04719 D36 1.04723 0.00000 -0.00003 0.00002 -0.00001 1.04722 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000136 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-1.093935D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030980 0.015476 0.000008 2 6 0 -1.497478 0.015489 -0.000027 3 1 0 -1.795916 -0.513828 0.916475 4 1 0 -1.795864 1.073879 0.000104 5 1 0 -1.795869 -0.513568 -0.916694 6 6 0 0.540447 0.736150 -1.247856 7 1 0 0.141059 1.758829 -1.185831 8 1 0 1.637767 0.700363 -1.186025 9 1 0 0.140929 0.171382 -2.102630 10 6 0 0.540429 0.735837 1.248055 11 1 0 0.141048 0.170769 2.102697 12 1 0 1.637753 0.700212 1.186164 13 1 0 0.140893 1.758471 1.186336 14 6 0 0.540435 -1.425556 -0.000168 15 1 0 0.141008 -1.883188 -0.916823 16 1 0 1.637757 -1.354145 -0.000126 17 1 0 0.140938 -1.883419 0.916341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528458 0.000000 3 H 2.111309 1.099644 0.000000 4 H 2.111298 1.099648 1.833181 0.000000 5 H 2.111305 1.099644 1.833170 1.833169 0.000000 6 C 1.528427 2.495910 3.421311 2.670171 2.670176 7 H 2.111305 2.670238 3.651922 2.372187 2.997985 8 H 2.111281 3.421316 4.205347 3.651882 3.651852 9 H 2.111274 2.670134 3.651832 2.997859 2.372085 10 C 1.528425 2.495932 2.670228 2.670192 3.421322 11 H 2.111287 2.670267 2.372261 2.998022 3.651943 12 H 2.111291 3.421340 3.651946 3.651862 4.205359 13 H 2.111276 2.670151 2.997899 2.372097 3.651842 14 C 1.528437 2.495936 2.670210 3.421326 2.670217 15 H 2.111305 2.670229 2.997967 3.651914 2.372204 16 H 2.111302 3.421344 3.651904 4.205361 3.651912 17 H 2.111294 2.670203 2.372169 3.651891 2.997955 6 7 8 9 10 6 C 0.000000 7 H 1.099650 0.000000 8 H 1.099643 1.833162 0.000000 9 H 1.099645 1.833170 1.833170 0.000000 10 C 2.495911 2.670170 2.670235 3.421302 0.000000 11 H 3.421312 3.651897 3.651894 4.205327 1.099645 12 H 2.670173 2.997853 2.372189 3.651892 1.099645 13 H 2.670219 2.372167 2.998052 3.651869 1.099644 14 C 2.495936 3.421346 2.670193 2.670236 2.495934 15 H 2.670218 3.651938 2.997914 2.372213 3.421334 16 H 2.670253 3.651932 2.372206 2.998041 2.670227 17 H 3.421330 4.205365 3.651899 3.651902 2.670231 11 12 13 14 15 11 H 0.000000 12 H 1.833159 0.000000 13 H 1.833171 1.833167 0.000000 14 C 2.670170 2.670278 3.421324 0.000000 15 H 3.651882 3.651953 4.205349 1.099648 0.000000 16 H 2.997894 2.372271 3.651941 1.099644 1.833161 17 H 2.372157 2.998068 3.651885 1.099647 1.833164 16 17 16 H 0.000000 17 H 1.833169 0.000000 Stoichiometry C4H12N(2) 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 -0.000009 0.000016 0.000006 2 6 0 0.384784 -1.147321 -0.933662 3 1 0 -0.200792 -0.994151 -1.851735 4 1 0 1.468119 -1.049961 -1.095315 5 1 0 0.112410 -2.069850 -0.400774 6 6 0 0.771305 -0.131125 1.313006 7 1 0 1.835480 -0.084098 1.039966 8 1 0 0.450418 0.717989 1.933691 9 1 0 0.479803 -1.104082 1.734431 10 6 0 0.344899 1.333516 -0.662488 11 1 0 -0.238762 1.363759 -1.593963 12 1 0 0.045287 2.110075 0.056127 13 1 0 1.430194 1.307798 -0.837677 14 6 0 -1.500982 -0.055081 0.283137 15 1 0 -1.679882 -1.031764 0.755694 16 1 0 -1.709201 0.790313 0.954829 17 1 0 -1.993051 0.043923 -0.695275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655301 4.5655020 4.5654532 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8284827655 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996866 -0.036148 -0.014656 -0.068827 Ang= -9.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247760343 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009527 -0.000004458 -0.000002858 2 6 0.000002116 0.000001701 0.000002261 3 1 0.000000364 0.000001252 0.000002878 4 1 -0.000000603 -0.000001532 -0.000000371 5 1 -0.000002999 -0.000001390 0.000000383 6 6 0.000000926 -0.000000610 0.000002676 7 1 -0.000000132 0.000000422 0.000002403 8 1 0.000001955 0.000000859 -0.000001915 9 1 -0.000000475 0.000002311 -0.000001832 10 6 0.000002794 -0.000005004 -0.000001792 11 1 -0.000000596 0.000002821 0.000002965 12 1 -0.000000074 -0.000000538 0.000000104 13 1 -0.000000343 0.000000559 -0.000001279 14 6 -0.000001147 0.000004005 -0.000001835 15 1 0.000002711 0.000000201 -0.000001226 16 1 0.000000760 -0.000000471 -0.000000862 17 1 0.000004268 -0.000000127 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009527 RMS 0.000002392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005697 RMS 0.000001833 Search for a local minimum. Step number 19 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.44D-06 DEPred=-1.09D-09 R=-1.32D+03 Trust test=-1.32D+03 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.01022 0.01513 0.02543 0.03890 Eigenvalues --- 0.06024 0.06426 0.06563 0.06773 0.06898 Eigenvalues --- 0.07056 0.07153 0.07714 0.08880 0.09647 Eigenvalues --- 0.12307 0.13485 0.15206 0.15393 0.15867 Eigenvalues --- 0.16100 0.16618 0.17007 0.17446 0.20742 Eigenvalues --- 0.21649 0.23255 0.25692 0.28518 0.30893 Eigenvalues --- 0.34585 0.35029 0.36996 0.37156 0.37222 Eigenvalues --- 0.37384 0.37848 0.38471 0.39231 0.44364 Eigenvalues --- 0.47130 0.59780 0.85956 0.92308 1.07256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.69834 0.29440 -0.17186 -0.02116 0.20027 Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88837 0.00000 0.00000 0.00002 0.00002 2.88839 R2 2.88831 0.00000 0.00000 0.00000 0.00000 2.88831 R3 2.88830 0.00000 0.00001 -0.00003 -0.00002 2.88828 R4 2.88833 0.00000 0.00001 -0.00001 0.00000 2.88833 R5 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.07804 0.00000 0.00000 0.00001 0.00001 2.07805 R9 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R10 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07803 0.00000 0.00000 0.00001 0.00001 2.07803 R14 2.07803 0.00000 0.00000 0.00000 0.00001 2.07804 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 R16 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 A1 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A4 1.91064 0.00000 0.00000 -0.00001 -0.00002 1.91062 A5 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91065 A6 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A7 1.84562 0.00000 0.00000 0.00001 0.00001 1.84562 A8 1.84560 0.00000 0.00000 -0.00003 -0.00003 1.84557 A9 1.84561 0.00000 0.00000 0.00001 0.00001 1.84562 A10 1.97094 0.00000 0.00000 0.00000 0.00000 1.97094 A11 1.97093 0.00000 0.00000 0.00001 0.00001 1.97094 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84564 0.00000 0.00000 0.00002 0.00002 1.84566 A14 1.84561 0.00000 0.00000 -0.00001 -0.00001 1.84560 A15 1.84560 0.00000 0.00000 -0.00001 -0.00001 1.84560 A16 1.97091 0.00000 0.00000 -0.00002 -0.00002 1.97089 A17 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A18 1.97093 0.00000 0.00000 0.00000 0.00001 1.97094 A19 1.84562 0.00001 0.00000 0.00000 0.00000 1.84563 A20 1.84563 0.00000 0.00000 0.00000 -0.00001 1.84562 A21 1.84561 0.00000 0.00000 0.00000 0.00000 1.84561 A22 1.97091 0.00000 0.00000 -0.00001 -0.00001 1.97090 A23 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A24 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84563 0.00000 0.00000 0.00003 0.00004 1.84567 A26 1.84563 0.00000 0.00000 -0.00001 0.00000 1.84563 A27 1.84562 0.00000 0.00000 0.00001 0.00001 1.84562 A28 1.97091 0.00000 0.00000 -0.00002 -0.00002 1.97089 A29 1.97091 0.00000 0.00000 0.00000 0.00000 1.97091 A30 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 D1 3.14158 0.00000 0.00002 0.00002 0.00005 -3.14156 D2 -1.04720 0.00000 0.00002 0.00001 0.00003 -1.04716 D3 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 D4 -1.04722 0.00000 0.00001 0.00001 0.00002 -1.04721 D5 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D6 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14157 D7 1.04719 0.00000 0.00001 0.00003 0.00004 1.04723 D8 -3.14159 0.00000 0.00002 0.00002 0.00003 -3.14156 D9 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04719 D10 1.04727 0.00000 -0.00001 0.00002 0.00001 1.04728 D11 -3.14152 0.00000 -0.00001 0.00000 0.00000 -3.14153 D12 -1.04713 0.00000 -0.00001 0.00000 -0.00001 -1.04713 D13 -1.04710 0.00000 0.00000 0.00003 0.00003 -1.04708 D14 1.04729 0.00000 0.00000 0.00001 0.00001 1.04730 D15 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D16 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D17 -1.04715 0.00000 0.00000 0.00002 0.00001 -1.04714 D18 1.04725 0.00000 0.00000 0.00001 0.00001 1.04726 D19 1.04731 0.00000 -0.00001 0.00001 0.00000 1.04731 D20 -3.14149 0.00000 0.00000 0.00000 -0.00001 -3.14150 D21 -1.04710 0.00000 -0.00001 0.00000 0.00000 -1.04710 D22 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D23 -1.04713 0.00000 -0.00001 -0.00002 -0.00003 -1.04716 D24 1.04726 0.00000 -0.00001 -0.00001 -0.00003 1.04724 D25 -1.04709 0.00000 -0.00001 -0.00002 -0.00003 -1.04712 D26 1.04730 0.00000 -0.00001 -0.00003 -0.00003 1.04726 D27 -3.14149 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D28 1.04721 0.00000 -0.00001 0.00004 0.00003 1.04724 D29 -3.14159 0.00000 -0.00001 0.00003 0.00003 -3.14156 D30 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04717 D31 -1.04716 0.00000 -0.00001 0.00004 0.00003 -1.04712 D32 1.04723 0.00000 -0.00001 0.00004 0.00003 1.04726 D33 -3.14155 0.00000 -0.00001 0.00002 0.00002 -3.14153 D34 -3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14153 D35 -1.04719 0.00000 -0.00001 0.00005 0.00005 -1.04714 D36 1.04722 0.00000 0.00000 0.00004 0.00003 1.04725 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000114 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-5.341581D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030976 0.015466 0.000013 2 6 0 -1.497492 0.015490 -0.000022 3 1 0 -1.795942 -0.513794 0.916498 4 1 0 -1.795844 1.073891 0.000085 5 1 0 -1.795893 -0.513578 -0.916680 6 6 0 0.540436 0.736154 -1.247845 7 1 0 0.141069 1.758847 -1.185816 8 1 0 1.637755 0.700360 -1.186010 9 1 0 0.140911 0.171390 -2.102617 10 6 0 0.540426 0.735835 1.248043 11 1 0 0.141042 0.170783 2.102696 12 1 0 1.637750 0.700193 1.186151 13 1 0 0.140902 1.758476 1.186308 14 6 0 0.540445 -1.425561 -0.000176 15 1 0 0.141068 -1.883213 -0.916846 16 1 0 1.637765 -1.354135 -0.000103 17 1 0 0.140941 -1.883451 0.916321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528468 0.000000 3 H 2.111324 1.099646 0.000000 4 H 2.111287 1.099648 1.833182 0.000000 5 H 2.111319 1.099645 1.833178 1.833172 0.000000 6 C 1.528427 2.495910 3.421317 2.670130 2.670194 7 H 2.111324 2.670259 3.651935 2.372163 2.998028 8 H 2.111272 3.421314 4.205352 3.651842 3.651866 9 H 2.111268 2.670126 3.651839 2.997813 2.372096 10 C 1.528414 2.495932 2.670226 2.670176 3.421323 11 H 2.111283 2.670268 2.372260 2.998017 3.651945 12 H 2.111278 3.421340 3.651947 3.651845 4.205359 13 H 2.111270 2.670152 2.997894 2.372080 3.651844 14 C 1.528437 2.495960 2.670265 3.421332 2.670238 15 H 2.111335 2.670304 2.998077 3.651966 2.372282 16 H 2.111297 3.421361 3.651941 4.205351 3.651939 17 H 2.111302 2.670230 2.372230 3.651917 2.997962 6 7 8 9 10 6 C 0.000000 7 H 1.099655 0.000000 8 H 1.099643 1.833156 0.000000 9 H 1.099642 1.833178 1.833172 0.000000 10 C 2.495888 2.670152 2.670207 3.421276 0.000000 11 H 3.421299 3.651885 3.651875 4.205313 1.099647 12 H 2.670156 2.997838 2.372161 3.651870 1.099646 13 H 2.670182 2.372124 2.998011 3.651831 1.099648 14 C 2.495935 3.421359 2.670175 2.670232 2.495934 15 H 2.670232 3.651978 2.997895 2.372224 3.421352 16 H 2.670262 3.651940 2.372198 2.998060 2.670205 17 H 3.421336 4.205391 3.651894 3.651898 2.670260 11 12 13 14 15 11 H 0.000000 12 H 1.833157 0.000000 13 H 1.833177 1.833172 0.000000 14 C 2.670189 2.670258 3.421326 0.000000 15 H 3.651922 3.651936 4.205373 1.099651 0.000000 16 H 2.997886 2.372227 3.651920 1.099642 1.833151 17 H 2.372207 2.998076 3.651921 1.099651 1.833167 16 17 16 H 0.000000 17 H 1.833164 0.000000 Stoichiometry C4H12N(2) 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 -0.000019 0.000012 -0.000006 2 6 0 0.708761 -1.275083 -0.456053 3 1 0 0.288759 -1.512878 -1.444119 4 1 0 1.778725 -1.024236 -0.494495 5 1 0 0.473952 -2.034929 0.303368 6 6 0 0.524057 0.409822 1.376035 7 1 0 1.603182 0.577180 1.246715 8 1 0 -0.022521 1.325956 1.642807 9 1 0 0.298473 -0.433608 2.044579 10 6 0 0.271867 1.120635 -1.003167 11 1 0 -0.126570 0.764127 -1.964091 12 1 0 -0.262092 2.001598 -0.618445 13 1 0 1.363511 1.252581 -1.014560 14 6 0 -1.504668 -0.255391 0.083186 15 1 0 -1.629790 -1.065758 0.815907 16 1 0 -1.950634 0.693772 0.413968 17 1 0 -1.814965 -0.543786 -0.931593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655580 4.5654938 4.5654215 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8283583779 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980671 0.156601 0.081419 -0.084444 Ang= 22.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763656 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000555 0.000004782 -0.000017717 2 6 -0.000000869 -0.000005772 0.000009453 3 1 0.000003369 0.000001435 -0.000002414 4 1 -0.000007299 0.000000042 0.000001562 5 1 -0.000000447 -0.000000552 -0.000001242 6 6 -0.000005012 0.000000908 0.000002725 7 1 -0.000003394 -0.000012505 0.000007235 8 1 0.000004872 0.000001112 -0.000002907 9 1 0.000001763 -0.000001632 -0.000003149 10 6 0.000005032 0.000000754 0.000005478 11 1 -0.000003887 0.000003698 -0.000002050 12 1 0.000000481 -0.000001571 0.000000768 13 1 0.000003517 0.000002354 -0.000000913 14 6 -0.000000404 -0.000002317 0.000001539 15 1 -0.000002119 0.000004306 0.000003340 16 1 0.000003098 0.000002800 0.000002083 17 1 0.000000743 0.000002158 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017717 RMS 0.000004504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018106 RMS 0.000003899 Search for a local minimum. Step number 20 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.31D-06 DEPred=-5.34D-10 R= 6.20D+03 TightC=F SS= 1.41D+00 RLast= 1.75D-04 DXNew= 8.4090D-02 5.2635D-04 Trust test= 6.20D+03 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00571 0.01490 0.01564 0.02991 0.05164 Eigenvalues --- 0.06199 0.06533 0.06572 0.06829 0.06885 Eigenvalues --- 0.07203 0.07684 0.07853 0.08872 0.09612 Eigenvalues --- 0.11668 0.14626 0.15449 0.15690 0.16180 Eigenvalues --- 0.16465 0.17026 0.17771 0.20288 0.21115 Eigenvalues --- 0.21531 0.23391 0.27063 0.30846 0.31403 Eigenvalues --- 0.34805 0.35405 0.36470 0.37169 0.37222 Eigenvalues --- 0.37394 0.37675 0.38643 0.39435 0.44546 Eigenvalues --- 0.46817 0.77250 0.80256 0.96417 1.11014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.30071 0.22681 0.31557 0.15820 -0.00130 Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88839 0.00001 -0.00001 0.00001 0.00000 2.88838 R2 2.88831 -0.00001 0.00000 0.00001 0.00001 2.88832 R3 2.88828 0.00001 0.00002 -0.00003 -0.00001 2.88828 R4 2.88833 -0.00001 0.00000 -0.00001 -0.00001 2.88832 R5 2.07803 0.00000 -0.00001 0.00000 0.00000 2.07803 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.07805 -0.00001 -0.00001 0.00000 -0.00001 2.07804 R9 2.07802 0.00001 0.00000 0.00001 0.00000 2.07803 R10 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R14 2.07804 0.00000 -0.00001 0.00000 0.00000 2.07804 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R16 2.07804 0.00000 -0.00001 0.00001 0.00000 2.07804 A1 1.91059 0.00000 0.00001 0.00000 0.00001 1.91060 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A4 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A5 1.91065 0.00000 0.00001 -0.00001 -0.00001 1.91064 A6 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91066 A7 1.84562 0.00000 -0.00001 0.00000 0.00000 1.84562 A8 1.84557 0.00001 0.00002 -0.00001 0.00001 1.84558 A9 1.84562 0.00000 -0.00001 0.00001 0.00000 1.84562 A10 1.97094 0.00000 0.00000 -0.00001 -0.00001 1.97093 A11 1.97094 0.00000 -0.00001 0.00001 0.00000 1.97094 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84566 -0.00002 -0.00002 0.00001 -0.00002 1.84564 A14 1.84560 0.00001 0.00001 0.00000 0.00001 1.84561 A15 1.84560 0.00001 0.00001 0.00000 0.00001 1.84561 A16 1.97089 0.00000 0.00001 -0.00001 0.00000 1.97089 A17 1.97093 0.00000 -0.00001 0.00001 0.00000 1.97093 A18 1.97094 0.00000 -0.00001 0.00000 -0.00001 1.97093 A19 1.84563 0.00000 0.00000 0.00000 0.00000 1.84562 A20 1.84562 0.00000 0.00000 0.00000 0.00000 1.84563 A21 1.84561 0.00000 0.00000 0.00001 0.00001 1.84562 A22 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 A23 1.97093 0.00000 0.00000 0.00000 -0.00001 1.97093 A24 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84567 -0.00001 -0.00003 0.00002 -0.00001 1.84566 A26 1.84563 0.00000 0.00000 -0.00001 0.00000 1.84562 A27 1.84562 0.00000 -0.00001 0.00001 0.00000 1.84562 A28 1.97089 0.00000 0.00001 -0.00001 0.00001 1.97090 A29 1.97091 0.00000 0.00000 0.00000 0.00000 1.97091 A30 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 D1 -3.14156 0.00000 -0.00002 0.00002 0.00000 -3.14156 D2 -1.04716 0.00000 -0.00001 0.00000 0.00000 -1.04717 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04721 0.00000 -0.00001 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D7 1.04723 0.00000 -0.00002 0.00003 0.00001 1.04723 D8 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14156 D9 -1.04719 0.00000 -0.00001 0.00001 0.00000 -1.04718 D10 1.04728 0.00000 0.00000 -0.00002 -0.00001 1.04727 D11 -3.14153 0.00000 0.00001 -0.00003 -0.00002 -3.14155 D12 -1.04713 0.00000 0.00002 -0.00003 -0.00002 -1.04715 D13 -1.04708 0.00000 0.00000 -0.00002 -0.00002 -1.04710 D14 1.04730 0.00000 0.00001 -0.00003 -0.00002 1.04728 D15 -3.14149 0.00000 0.00001 -0.00003 -0.00002 -3.14151 D16 -3.14151 0.00000 0.00000 -0.00001 -0.00002 -3.14153 D17 -1.04714 0.00000 0.00001 -0.00002 -0.00002 -1.04715 D18 1.04726 0.00000 0.00001 -0.00003 -0.00002 1.04724 D19 1.04731 -0.00001 0.00000 -0.00005 -0.00005 1.04726 D20 -3.14150 -0.00001 0.00001 -0.00005 -0.00004 -3.14154 D21 -1.04710 0.00000 0.00001 -0.00005 -0.00004 -1.04714 D22 -3.14154 0.00000 0.00001 -0.00005 -0.00003 -3.14158 D23 -1.04716 0.00000 0.00002 -0.00005 -0.00003 -1.04719 D24 1.04724 0.00000 0.00002 -0.00004 -0.00003 1.04721 D25 -1.04712 0.00000 0.00002 -0.00006 -0.00004 -1.04716 D26 1.04726 0.00000 0.00003 -0.00006 -0.00004 1.04723 D27 -3.14152 0.00000 0.00002 -0.00006 -0.00004 -3.14156 D28 1.04724 0.00000 -0.00003 0.00004 0.00001 1.04725 D29 -3.14156 0.00000 -0.00002 0.00004 0.00002 -3.14154 D30 -1.04717 0.00000 -0.00001 0.00003 0.00002 -1.04715 D31 -1.04712 0.00000 -0.00003 0.00004 0.00001 -1.04712 D32 1.04726 0.00000 -0.00003 0.00004 0.00001 1.04728 D33 -3.14153 0.00000 -0.00002 0.00003 0.00001 -3.14152 D34 -3.14153 0.00000 -0.00004 0.00005 0.00001 -3.14152 D35 -1.04714 0.00000 -0.00004 0.00005 0.00001 -1.04713 D36 1.04725 0.00000 -0.00003 0.00004 0.00001 1.04726 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000067 0.000060 NO RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-1.071487D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030975 0.015467 0.000013 2 6 0 -1.497491 0.015486 -0.000012 3 1 0 -1.795929 -0.513795 0.916513 4 1 0 -1.795856 1.073883 0.000097 5 1 0 -1.795898 -0.513586 -0.916667 6 6 0 0.540438 0.736152 -1.247850 7 1 0 0.141054 1.758834 -1.185818 8 1 0 1.637760 0.700376 -1.186009 9 1 0 0.140933 0.171384 -2.102629 10 6 0 0.540426 0.735833 1.248039 11 1 0 0.141007 0.170800 2.102689 12 1 0 1.637751 0.700157 1.186167 13 1 0 0.140933 1.758486 1.186293 14 6 0 0.540444 -1.425555 -0.000180 15 1 0 0.141070 -1.883194 -0.916857 16 1 0 1.637764 -1.354124 -0.000097 17 1 0 0.140934 -1.883450 0.916311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528467 0.000000 3 H 2.111320 1.099646 0.000000 4 H 2.111293 1.099648 1.833178 0.000000 5 H 2.111319 1.099645 1.833180 1.833171 0.000000 6 C 1.528430 2.495920 3.421322 2.670151 2.670205 7 H 2.111312 2.670249 3.651923 2.372166 2.998019 8 H 2.111280 3.421325 4.205358 3.651859 3.651885 9 H 2.111280 2.670157 3.651866 2.997851 2.372131 10 C 1.528410 2.495925 2.670213 2.670178 3.421317 11 H 2.111275 2.670234 2.372216 2.997981 3.651917 12 H 2.111277 3.421336 3.651924 3.651861 4.205357 13 H 2.111271 2.670170 2.997913 2.372108 3.651858 14 C 1.528432 2.495953 2.670257 3.421329 2.670231 15 H 2.111323 2.670295 2.998077 3.651958 2.372272 16 H 2.111291 3.421353 3.651927 4.205349 3.651936 17 H 2.111298 2.670213 2.372212 3.651906 2.997941 6 7 8 9 10 6 C 0.000000 7 H 1.099652 0.000000 8 H 1.099645 1.833156 0.000000 9 H 1.099642 1.833177 1.833171 0.000000 10 C 2.495889 2.670148 2.670204 3.421282 0.000000 11 H 3.421298 3.651867 3.651884 4.205318 1.099647 12 H 2.670174 2.997868 2.372176 3.651882 1.099646 13 H 2.670173 2.372111 2.997983 3.651835 1.099649 14 C 2.495928 3.421342 2.670182 2.670227 2.495926 15 H 2.670211 3.651946 2.997893 2.372204 3.421339 16 H 2.670256 3.651929 2.372206 2.998053 2.670190 17 H 3.421331 4.205375 3.651903 3.651895 2.670258 11 12 13 14 15 11 H 0.000000 12 H 1.833159 0.000000 13 H 1.833174 1.833173 0.000000 14 C 2.670198 2.670234 3.421322 0.000000 15 H 3.651924 3.651912 4.205363 1.099649 0.000000 16 H 2.997897 2.372192 3.651899 1.099642 1.833154 17 H 2.372222 2.998051 3.651929 1.099651 1.833167 16 17 16 H 0.000000 17 H 1.833163 0.000000 Stoichiometry C4H12N(2) 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 -0.000018 0.000009 -0.000010 2 6 0 0.786008 -1.304248 -0.131488 3 1 0 0.441168 -1.767450 -1.067303 4 1 0 1.845665 -1.012106 -0.163211 5 1 0 0.531589 -1.897064 0.759052 6 6 0 0.416503 0.718704 1.282990 7 1 0 1.494480 0.910578 1.181084 8 1 0 -0.181468 1.640963 1.315989 9 1 0 0.180463 0.025560 2.103387 10 6 0 0.293348 0.895182 -1.203604 11 1 0 -0.027128 0.322963 -2.086262 12 1 0 -0.298447 1.808738 -1.047353 13 1 0 1.377451 1.078187 -1.182203 14 6 0 -1.495844 -0.309652 0.052109 15 1 0 -1.637178 -0.951726 0.933582 16 1 0 -1.998980 0.663612 0.146033 17 1 0 -1.727584 -0.822228 -0.892769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655527 4.5655066 4.5654454 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8285653353 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993493 0.107339 0.030505 -0.022807 Ang= 13.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247761013 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000021177 -0.000004179 -0.000010957 2 6 0.000014813 0.000006120 0.000004059 3 1 -0.000002060 -0.000000240 -0.000000996 4 1 -0.000004062 -0.000001958 -0.000000248 5 1 -0.000000292 -0.000001396 -0.000000859 6 6 0.000006585 -0.000000279 0.000002580 7 1 -0.000002732 -0.000004748 0.000001704 8 1 0.000000329 0.000002920 -0.000004219 9 1 -0.000000125 -0.000001609 -0.000005668 10 6 0.000007394 -0.000002388 0.000008851 11 1 -0.000000311 0.000000385 0.000003842 12 1 -0.000000316 0.000001049 -0.000000076 13 1 -0.000000609 -0.000001780 -0.000000488 14 6 -0.000005362 -0.000003853 0.000002885 15 1 -0.000000005 0.000007892 0.000003698 16 1 0.000006576 -0.000001127 -0.000001161 17 1 0.000001355 0.000005191 -0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021177 RMS 0.000005243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010668 RMS 0.000003327 Search for a local minimum. Step number 21 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 2.64D-06 DEPred=-1.07D-09 R=-2.47D+03 Trust test=-2.47D+03 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00953 0.01189 0.02327 0.03007 0.05242 Eigenvalues --- 0.06265 0.06329 0.06578 0.06851 0.06947 Eigenvalues --- 0.07207 0.07526 0.08103 0.09169 0.09852 Eigenvalues --- 0.12414 0.15076 0.15405 0.16022 0.16479 Eigenvalues --- 0.16943 0.17383 0.18104 0.20159 0.21958 Eigenvalues --- 0.22326 0.25301 0.28120 0.29031 0.32431 Eigenvalues --- 0.35228 0.36053 0.36706 0.37134 0.37293 Eigenvalues --- 0.37324 0.37705 0.38046 0.42865 0.47234 Eigenvalues --- 0.48863 0.80049 0.85802 1.02225 1.42733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.38178 -0.14625 0.19364 0.17431 0.39652 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88838 -0.00001 -0.00002 -0.00001 -0.00002 2.88836 R2 2.88832 0.00000 0.00000 0.00001 0.00000 2.88832 R3 2.88828 0.00001 0.00002 -0.00002 0.00001 2.88829 R4 2.88832 -0.00001 0.00000 -0.00001 -0.00001 2.88831 R5 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07804 R7 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 R8 2.07804 0.00000 -0.00001 0.00000 -0.00001 2.07804 R9 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R10 2.07802 0.00001 0.00000 0.00001 0.00001 2.07803 R11 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07804 R12 2.07803 0.00000 0.00000 0.00001 0.00000 2.07803 R13 2.07803 0.00000 -0.00001 0.00001 0.00000 2.07803 R14 2.07804 -0.00001 -0.00001 0.00000 -0.00001 2.07803 R15 2.07802 0.00001 0.00000 0.00001 0.00001 2.07803 R16 2.07804 0.00000 -0.00001 0.00000 0.00000 2.07803 A1 1.91060 0.00000 0.00001 0.00000 0.00001 1.91061 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A4 1.91062 0.00000 0.00001 0.00000 0.00002 1.91064 A5 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A6 1.91066 0.00000 -0.00001 0.00000 -0.00002 1.91065 A7 1.84562 0.00000 -0.00001 0.00001 0.00001 1.84563 A8 1.84558 0.00001 0.00002 0.00000 0.00002 1.84560 A9 1.84562 0.00000 0.00000 0.00000 0.00000 1.84561 A10 1.97093 0.00000 0.00000 -0.00001 -0.00001 1.97092 A11 1.97094 0.00000 -0.00001 0.00000 -0.00001 1.97093 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84564 -0.00001 -0.00001 0.00000 -0.00001 1.84563 A14 1.84561 0.00001 0.00001 0.00001 0.00002 1.84562 A15 1.84561 0.00000 0.00000 0.00000 0.00001 1.84562 A16 1.97089 0.00000 0.00002 -0.00001 0.00001 1.97090 A17 1.97093 0.00000 -0.00001 0.00000 -0.00001 1.97092 A18 1.97093 0.00000 0.00000 0.00000 -0.00001 1.97092 A19 1.84562 0.00000 0.00000 0.00001 0.00001 1.84564 A20 1.84563 0.00000 0.00001 0.00000 0.00001 1.84563 A21 1.84562 0.00000 -0.00001 0.00000 -0.00001 1.84561 A22 1.97090 0.00000 0.00000 0.00000 0.00000 1.97091 A23 1.97093 0.00000 0.00000 -0.00001 -0.00001 1.97092 A24 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84566 -0.00001 -0.00003 0.00000 -0.00003 1.84563 A26 1.84562 0.00000 0.00000 0.00001 0.00001 1.84563 A27 1.84562 0.00000 -0.00001 0.00000 -0.00001 1.84561 A28 1.97090 0.00000 0.00001 0.00000 0.00001 1.97091 A29 1.97091 0.00000 0.00001 0.00000 0.00001 1.97092 A30 1.97091 0.00000 0.00001 0.00000 0.00001 1.97092 D1 -3.14156 0.00000 -0.00003 0.00002 -0.00001 -3.14157 D2 -1.04717 0.00000 -0.00002 0.00001 -0.00001 -1.04717 D3 1.04721 0.00000 -0.00002 0.00001 0.00000 1.04721 D4 -1.04720 0.00000 -0.00001 0.00003 0.00001 -1.04718 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 1.04723 0.00000 -0.00004 0.00003 -0.00001 1.04723 D8 -3.14156 0.00000 -0.00002 0.00002 0.00000 -3.14156 D9 -1.04718 0.00000 -0.00002 0.00002 0.00000 -1.04718 D10 1.04727 0.00000 0.00001 -0.00003 -0.00002 1.04724 D11 -3.14155 0.00000 0.00002 -0.00004 -0.00001 -3.14156 D12 -1.04715 0.00000 0.00002 -0.00003 -0.00001 -1.04716 D13 -1.04710 0.00000 0.00000 -0.00004 -0.00004 -1.04713 D14 1.04728 0.00000 0.00001 -0.00004 -0.00003 1.04725 D15 -3.14151 0.00000 0.00001 -0.00004 -0.00003 -3.14154 D16 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D17 -1.04715 0.00000 0.00002 -0.00003 -0.00002 -1.04717 D18 1.04724 0.00000 0.00002 -0.00003 -0.00001 1.04723 D19 1.04726 0.00000 0.00003 -0.00003 -0.00001 1.04726 D20 -3.14154 0.00000 0.00003 -0.00002 0.00001 -3.14153 D21 -1.04714 0.00000 0.00003 -0.00003 0.00000 -1.04714 D22 -3.14158 0.00000 0.00004 -0.00003 0.00001 -3.14156 D23 -1.04719 0.00000 0.00005 -0.00002 0.00003 -1.04717 D24 1.04721 0.00000 0.00005 -0.00002 0.00002 1.04723 D25 -1.04716 0.00000 0.00005 -0.00004 0.00001 -1.04715 D26 1.04723 0.00000 0.00005 -0.00003 0.00002 1.04725 D27 -3.14156 0.00000 0.00005 -0.00004 0.00002 -3.14154 D28 1.04725 0.00000 -0.00004 0.00000 -0.00004 1.04721 D29 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D30 -1.04715 0.00000 -0.00003 -0.00001 -0.00003 -1.04718 D31 -1.04712 0.00000 -0.00005 0.00000 -0.00005 -1.04716 D32 1.04728 0.00000 -0.00004 0.00000 -0.00005 1.04723 D33 -3.14152 0.00000 -0.00003 -0.00001 -0.00004 -3.14156 D34 -3.14152 0.00000 -0.00006 0.00000 -0.00005 -3.14157 D35 -1.04713 0.00000 -0.00006 0.00000 -0.00005 -1.04718 D36 1.04726 0.00000 -0.00004 0.00000 -0.00004 1.04722 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000106 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-2.371119D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030974 0.015473 0.000010 2 6 0 -1.497480 0.015488 -0.000016 3 1 0 -1.795925 -0.513795 0.916505 4 1 0 -1.795871 1.073879 0.000091 5 1 0 -1.795882 -0.513591 -0.916671 6 6 0 0.540447 0.736148 -1.247857 7 1 0 0.141039 1.758819 -1.185836 8 1 0 1.637772 0.700392 -1.186015 9 1 0 0.140959 0.171372 -2.102643 10 6 0 0.540426 0.735821 1.248052 11 1 0 0.141009 0.170785 2.102702 12 1 0 1.637752 0.700160 1.186181 13 1 0 0.140925 1.758470 1.186314 14 6 0 0.540439 -1.425547 -0.000177 15 1 0 0.141014 -1.883172 -0.916835 16 1 0 1.637763 -1.354130 -0.000138 17 1 0 0.140953 -1.883417 0.916334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528454 0.000000 3 H 2.111314 1.099646 0.000000 4 H 2.111300 1.099649 1.833173 0.000000 5 H 2.111306 1.099648 1.833176 1.833170 0.000000 6 C 1.528433 2.495918 3.421324 2.670172 2.670200 7 H 2.111303 2.670227 3.651909 2.372169 2.997992 8 H 2.111295 3.421329 4.205368 3.651882 3.651887 9 H 2.111291 2.670173 3.651880 2.997886 2.372142 10 C 1.528415 2.495919 2.670206 2.670201 3.421314 11 H 2.111290 2.670241 2.372220 2.998009 3.651922 12 H 2.111287 3.421333 3.651924 3.651882 4.205356 13 H 2.111267 2.670156 2.997895 2.372123 3.651852 14 C 1.528428 2.495936 2.670242 3.421326 2.670210 15 H 2.111295 2.670230 2.998010 3.651908 2.372197 16 H 2.111299 3.421345 3.651933 4.205362 3.651911 17 H 2.111286 2.670206 2.372206 3.651902 2.997942 6 7 8 9 10 6 C 0.000000 7 H 1.099649 0.000000 8 H 1.099647 1.833160 0.000000 9 H 1.099647 1.833173 1.833172 0.000000 10 C 2.495909 2.670177 2.670226 3.421306 0.000000 11 H 3.421321 3.651895 3.651910 4.205346 1.099649 12 H 2.670190 2.997895 2.372196 3.651900 1.099648 13 H 2.670197 2.372150 2.998004 3.651866 1.099647 14 C 2.495923 3.421329 2.670200 2.670224 2.495914 15 H 2.670199 3.651912 2.997924 2.372192 3.421314 16 H 2.670237 3.651919 2.372207 2.998017 2.670210 17 H 3.421322 4.205354 3.651905 3.651901 2.670210 11 12 13 14 15 11 H 0.000000 12 H 1.833164 0.000000 13 H 1.833170 1.833170 0.000000 14 C 2.670191 2.670238 3.421306 0.000000 15 H 3.651896 3.651918 4.205329 1.099646 0.000000 16 H 2.997929 2.372227 3.651914 1.099646 1.833160 17 H 2.372175 2.998015 3.651880 1.099648 1.833169 16 17 16 H 0.000000 17 H 1.833169 0.000000 Stoichiometry C4H12N(2) 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 0.000004 -0.000006 2 6 0 1.043936 -1.111446 0.104961 3 1 0 0.670920 -1.931721 -0.525300 4 1 0 1.981868 -0.676178 -0.269275 5 1 0 1.090492 -1.377417 1.170942 6 6 0 0.437447 1.191852 0.851013 7 1 0 1.405430 1.512932 0.439740 8 1 0 -0.350978 1.949079 0.731773 9 1 0 0.514127 0.811671 1.879995 10 6 0 -0.133870 0.437151 -1.458443 11 1 0 -0.448566 -0.459881 -2.011189 12 1 0 -0.893923 1.231835 -1.463241 13 1 0 0.862479 0.795561 -1.755182 14 6 0 -1.347504 -0.517564 0.502475 15 1 0 -1.182384 -0.812959 1.548754 16 1 0 -2.047446 0.324395 0.400464 17 1 0 -1.601970 -1.367300 -0.147466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655379 4.5655040 4.5654923 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8287377572 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973652 0.173819 -0.103652 -0.105099 Ang= 26.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247763922 A.U. after 9 cycles NFock= 9 Conv=0.34D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000012269 0.000015639 -0.000008220 2 6 0.000002404 0.000002716 -0.000000683 3 1 0.000000913 -0.000000887 0.000000325 4 1 0.000002873 -0.000003134 0.000000235 5 1 0.000000203 -0.000000349 0.000002193 6 6 0.000007552 -0.000006942 0.000000439 7 1 0.000000372 0.000001229 -0.000002754 8 1 -0.000001339 -0.000000504 -0.000002536 9 1 -0.000000309 0.000000681 0.000003874 10 6 0.000003659 -0.000000388 0.000005560 11 1 -0.000002680 0.000000276 -0.000001959 12 1 -0.000002459 0.000000064 -0.000002819 13 1 0.000001276 0.000001731 0.000001495 14 6 0.000001289 -0.000010619 0.000005141 15 1 -0.000000451 -0.000002885 0.000000108 16 1 -0.000002365 0.000001763 0.000001388 17 1 0.000001332 0.000001610 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015639 RMS 0.000004163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009486 RMS 0.000002345 Search for a local minimum. Step number 22 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.91D-06 DEPred=-2.37D-10 R= 1.23D+04 TightC=F SS= 1.41D+00 RLast= 1.77D-04 DXNew= 8.4090D-02 5.3037D-04 Trust test= 1.23D+04 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00959 0.01160 0.01954 0.03180 0.05238 Eigenvalues --- 0.05807 0.06311 0.06612 0.06883 0.06991 Eigenvalues --- 0.07230 0.07427 0.08486 0.09446 0.10029 Eigenvalues --- 0.12757 0.14958 0.15689 0.15908 0.16613 Eigenvalues --- 0.16988 0.17400 0.19586 0.21369 0.22600 Eigenvalues --- 0.24225 0.27107 0.28482 0.29046 0.33505 Eigenvalues --- 0.35738 0.35940 0.37171 0.37291 0.37501 Eigenvalues --- 0.37794 0.38309 0.39350 0.41372 0.49379 Eigenvalues --- 0.67134 0.78670 0.97610 1.09802 1.81622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.81200 0.07300 -0.16675 0.31734 -0.03559 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88836 -0.00001 0.00000 -0.00002 -0.00002 2.88834 R2 2.88832 0.00000 0.00000 0.00001 0.00001 2.88833 R3 2.88829 0.00000 0.00000 0.00000 0.00000 2.88829 R4 2.88831 0.00001 0.00000 0.00000 0.00000 2.88831 R5 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R6 2.07804 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R8 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R9 2.07803 0.00000 0.00000 0.00001 0.00001 2.07804 R10 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R11 2.07804 0.00000 0.00000 0.00001 0.00001 2.07805 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R14 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07803 A1 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A4 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A5 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A6 1.91065 0.00000 0.00000 -0.00002 -0.00003 1.91062 A7 1.84563 0.00000 0.00000 0.00001 0.00001 1.84563 A8 1.84560 0.00000 0.00000 0.00000 0.00001 1.84561 A9 1.84561 0.00000 0.00000 0.00000 0.00000 1.84562 A10 1.97092 0.00000 0.00000 -0.00002 -0.00001 1.97091 A11 1.97093 0.00000 0.00000 0.00000 0.00000 1.97093 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84563 0.00000 0.00000 0.00000 0.00000 1.84563 A14 1.84562 0.00000 0.00000 0.00003 0.00003 1.84565 A15 1.84562 0.00000 0.00000 0.00000 0.00000 1.84561 A16 1.97090 0.00000 0.00000 -0.00001 -0.00001 1.97089 A17 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A18 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97092 A19 1.84564 0.00000 0.00000 0.00001 0.00000 1.84564 A20 1.84563 0.00000 0.00000 -0.00001 -0.00001 1.84562 A21 1.84561 0.00001 0.00000 0.00000 0.00000 1.84560 A22 1.97091 0.00000 0.00000 0.00002 0.00002 1.97093 A23 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 A24 1.97092 0.00000 0.00000 -0.00001 -0.00001 1.97091 A25 1.84563 0.00000 0.00000 0.00001 0.00001 1.84564 A26 1.84563 0.00000 0.00000 -0.00001 -0.00001 1.84563 A27 1.84561 0.00000 0.00000 0.00000 0.00000 1.84561 A28 1.97091 0.00000 0.00000 0.00000 0.00000 1.97091 A29 1.97092 0.00000 0.00000 0.00001 0.00001 1.97092 A30 1.97092 0.00000 0.00000 -0.00001 0.00000 1.97091 D1 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D2 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D3 1.04721 0.00000 -0.00001 -0.00001 -0.00002 1.04719 D4 -1.04718 0.00000 -0.00001 0.00003 0.00002 -1.04717 D5 1.04721 0.00000 -0.00001 0.00001 0.00001 1.04722 D6 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D7 1.04723 0.00000 -0.00001 0.00000 -0.00002 1.04721 D8 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D9 -1.04718 0.00000 -0.00001 -0.00001 -0.00002 -1.04720 D10 1.04724 0.00000 0.00000 -0.00002 -0.00002 1.04723 D11 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D12 -1.04716 0.00000 0.00000 -0.00001 -0.00001 -1.04717 D13 -1.04713 0.00000 0.00000 -0.00003 -0.00003 -1.04716 D14 1.04725 0.00000 0.00000 -0.00003 -0.00003 1.04722 D15 -3.14154 0.00000 0.00000 -0.00003 -0.00002 -3.14156 D16 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D17 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D18 1.04723 0.00000 0.00000 0.00001 0.00001 1.04724 D19 1.04726 0.00000 0.00001 -0.00006 -0.00005 1.04721 D20 -3.14153 0.00000 0.00000 -0.00004 -0.00003 -3.14156 D21 -1.04714 0.00000 0.00001 -0.00005 -0.00004 -1.04718 D22 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D23 -1.04717 0.00000 0.00001 0.00000 0.00001 -1.04716 D24 1.04723 0.00000 0.00001 -0.00001 0.00000 1.04722 D25 -1.04715 0.00000 0.00001 -0.00005 -0.00004 -1.04718 D26 1.04725 0.00000 0.00001 -0.00003 -0.00002 1.04723 D27 -3.14154 0.00000 0.00001 -0.00004 -0.00003 -3.14157 D28 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D30 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D31 -1.04716 0.00000 0.00000 -0.00003 -0.00003 -1.04719 D32 1.04723 0.00000 0.00000 -0.00003 -0.00003 1.04720 D33 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D34 -3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14159 D35 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D36 1.04722 0.00000 0.00000 -0.00003 -0.00003 1.04718 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000085 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-5.366255D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030962 0.015480 0.000001 2 6 0 -1.497480 0.015490 -0.000005 3 1 0 -1.795921 -0.513800 0.916515 4 1 0 -1.795882 1.073877 0.000123 5 1 0 -1.795896 -0.513582 -0.916664 6 6 0 0.540460 0.736146 -1.247870 7 1 0 0.141049 1.758818 -1.185870 8 1 0 1.637789 0.700404 -1.186033 9 1 0 0.140981 0.171360 -2.102656 10 6 0 0.540415 0.735804 1.248056 11 1 0 0.140964 0.170776 2.102705 12 1 0 1.637742 0.700121 1.186187 13 1 0 0.140940 1.758465 1.186320 14 6 0 0.540439 -1.425534 -0.000178 15 1 0 0.141011 -1.883180 -0.916824 16 1 0 1.637764 -1.354098 -0.000154 17 1 0 0.140979 -1.883392 0.916346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528442 0.000000 3 H 2.111312 1.099647 0.000000 4 H 2.111294 1.099649 1.833164 0.000000 5 H 2.111301 1.099652 1.833179 1.833173 0.000000 6 C 1.528440 2.495940 3.421346 2.670214 2.670221 7 H 2.111312 2.670253 3.651941 2.372220 2.998005 8 H 2.111324 3.421357 4.205398 3.651924 3.651920 9 H 2.111295 2.670205 3.651908 2.997942 2.372175 10 C 1.528415 2.495902 2.670187 2.670190 3.421305 11 H 2.111298 2.670206 2.372175 2.997968 3.651898 12 H 2.111282 3.421314 3.651899 3.651878 4.205345 13 H 2.111266 2.670159 2.997902 2.372132 3.651859 14 C 1.528427 2.495930 2.670237 3.421324 2.670218 15 H 2.111301 2.670236 2.998007 3.651922 2.372215 16 H 2.111293 3.421334 3.651928 4.205353 3.651914 17 H 2.111281 2.670206 2.372207 3.651895 2.997964 6 7 8 9 10 6 C 0.000000 7 H 1.099650 0.000000 8 H 1.099651 1.833159 0.000000 9 H 1.099648 1.833172 1.833172 0.000000 10 C 2.495927 2.670215 2.670257 3.421318 0.000000 11 H 3.421344 3.651931 3.651957 4.205361 1.099655 12 H 2.670199 2.997930 2.372220 3.651900 1.099649 13 H 2.670213 2.372190 2.998018 3.651885 1.099648 14 C 2.495917 3.421327 2.670214 2.670216 2.495891 15 H 2.670211 3.651923 2.997954 2.372201 3.421303 16 H 2.670205 3.651894 2.372191 2.997982 2.670187 17 H 3.421316 4.205355 3.651909 3.651901 2.670163 11 12 13 14 15 11 H 0.000000 12 H 1.833181 0.000000 13 H 1.833171 1.833168 0.000000 14 C 2.670187 2.670195 3.421290 0.000000 15 H 3.651888 3.651891 4.205330 1.099647 0.000000 16 H 2.997944 2.372177 3.651883 1.099647 1.833162 17 H 2.372141 2.997941 3.651850 1.099644 1.833170 16 17 16 H 0.000000 17 H 1.833164 0.000000 Stoichiometry C4H12N(2) 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 -0.000002 0.000000 -0.000003 2 6 0 1.038341 0.934498 0.620232 3 1 0 1.946072 0.327617 0.750400 4 1 0 1.170775 1.754042 -0.100904 5 1 0 0.606361 1.269220 1.574480 6 6 0 -1.305989 0.763229 -0.219111 7 1 0 -1.057344 1.591251 -0.898659 8 1 0 -2.003893 0.039045 -0.663769 9 1 0 -1.621720 1.106463 0.776745 10 6 0 0.518075 -0.518813 -1.341078 11 1 0 1.451587 -1.053676 -1.113662 12 1 0 -0.270235 -1.179426 -1.730159 13 1 0 0.676339 0.372791 -1.964954 14 6 0 -0.250423 -1.178917 0.939963 15 1 0 -0.618520 -0.739443 1.878361 16 1 0 -1.000624 -1.806828 0.437817 17 1 0 0.721187 -1.681035 1.054284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655619 4.5655212 4.5654567 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8287258680 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719885 0.327249 0.150335 -0.593358 Ang= 87.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247761808 A.U. after 9 cycles NFock= 9 Conv=0.46D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001432 -0.000019845 -0.000004876 2 6 -0.000001136 0.000003107 -0.000001494 3 1 0.000000869 -0.000000375 -0.000000974 4 1 0.000000521 -0.000001725 -0.000000230 5 1 0.000003332 0.000001936 0.000001159 6 6 0.000001107 0.000005227 -0.000000020 7 1 -0.000001484 -0.000004927 0.000000338 8 1 -0.000005286 -0.000002846 0.000000940 9 1 -0.000003931 0.000001918 -0.000002446 10 6 0.000005095 0.000008500 0.000008901 11 1 0.000003550 0.000001447 0.000000815 12 1 -0.000000939 0.000002126 0.000003278 13 1 0.000000522 -0.000003159 0.000001106 14 6 -0.000000790 0.000005462 0.000001600 15 1 0.000002302 0.000003752 -0.000004013 16 1 0.000000624 -0.000001453 -0.000000736 17 1 -0.000002923 0.000000856 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019845 RMS 0.000004163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018456 RMS 0.000003229 Search for a local minimum. Step number 23 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 2.11D-06 DEPred=-5.37D-10 R=-3.94D+03 Trust test=-3.94D+03 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00595 0.01134 0.01924 0.02920 0.05688 Eigenvalues --- 0.06244 0.06510 0.06646 0.06866 0.06989 Eigenvalues --- 0.07413 0.07786 0.09033 0.09683 0.10321 Eigenvalues --- 0.11901 0.13869 0.15147 0.15918 0.16093 Eigenvalues --- 0.17623 0.18431 0.20262 0.21457 0.22484 Eigenvalues --- 0.24925 0.26623 0.29390 0.32345 0.35030 Eigenvalues --- 0.36103 0.36787 0.37207 0.37449 0.37963 Eigenvalues --- 0.38294 0.38430 0.39875 0.44254 0.48963 Eigenvalues --- 0.54947 0.77771 0.98097 1.44800 2.21602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.40509 0.39859 0.18946 0.04524 -0.03838 Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88834 0.00000 0.00002 -0.00001 0.00001 2.88834 R2 2.88833 0.00000 -0.00001 0.00000 -0.00001 2.88833 R3 2.88829 0.00002 0.00000 0.00000 0.00000 2.88829 R4 2.88831 -0.00001 0.00000 -0.00001 -0.00001 2.88830 R5 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R6 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07803 R7 2.07804 0.00000 0.00000 0.00000 -0.00001 2.07803 R8 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R9 2.07804 0.00000 -0.00001 0.00000 -0.00001 2.07803 R10 2.07803 0.00000 0.00000 0.00000 -0.00001 2.07803 R11 2.07805 0.00000 -0.00001 0.00001 0.00000 2.07805 R12 2.07803 0.00000 0.00000 0.00000 -0.00001 2.07803 R13 2.07803 0.00000 0.00000 0.00000 -0.00001 2.07803 R14 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07803 0.00000 0.00001 -0.00001 0.00000 2.07802 A1 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91063 A2 1.91062 0.00000 0.00001 -0.00001 -0.00001 1.91061 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A5 1.91063 0.00000 0.00001 0.00000 0.00001 1.91063 A6 1.91062 0.00000 0.00002 -0.00001 0.00001 1.91063 A7 1.84563 0.00000 -0.00001 0.00000 -0.00001 1.84563 A8 1.84561 0.00000 -0.00001 0.00001 0.00000 1.84561 A9 1.84562 0.00000 0.00000 -0.00001 -0.00001 1.84561 A10 1.97091 0.00000 0.00001 0.00000 0.00001 1.97092 A11 1.97093 0.00000 0.00000 0.00000 0.00001 1.97094 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84563 0.00000 0.00000 0.00000 0.00000 1.84563 A14 1.84565 0.00000 -0.00002 0.00003 0.00001 1.84566 A15 1.84561 0.00000 0.00000 0.00001 0.00001 1.84562 A16 1.97089 0.00000 0.00000 -0.00001 -0.00001 1.97088 A17 1.97092 0.00000 0.00000 -0.00001 0.00000 1.97092 A18 1.97092 0.00000 0.00001 -0.00001 0.00000 1.97092 A19 1.84564 0.00000 -0.00001 0.00001 0.00000 1.84564 A20 1.84562 0.00001 0.00000 0.00000 0.00000 1.84563 A21 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 A22 1.97093 0.00000 -0.00001 0.00001 0.00000 1.97092 A23 1.97091 0.00000 0.00001 -0.00001 0.00000 1.97091 A24 1.97091 0.00000 0.00000 0.00000 0.00000 1.97091 A25 1.84564 0.00000 0.00000 0.00000 0.00001 1.84564 A26 1.84563 0.00000 0.00000 0.00000 0.00000 1.84562 A27 1.84561 0.00000 0.00000 -0.00001 0.00000 1.84561 A28 1.97091 0.00000 0.00000 0.00000 0.00000 1.97091 A29 1.97092 0.00000 -0.00001 0.00000 0.00000 1.97092 A30 1.97091 0.00000 0.00000 0.00000 0.00000 1.97092 D1 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14157 D2 -1.04719 0.00000 0.00002 -0.00001 0.00001 -1.04718 D3 1.04719 0.00000 0.00001 -0.00001 0.00001 1.04720 D4 -1.04717 0.00000 -0.00001 0.00001 -0.00001 -1.04717 D5 1.04722 0.00000 -0.00001 0.00001 0.00000 1.04722 D6 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14159 D7 1.04721 0.00000 0.00001 -0.00001 0.00000 1.04721 D8 -3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14158 D9 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 D10 1.04723 0.00000 0.00001 0.00003 0.00005 1.04728 D11 -3.14157 0.00000 0.00001 0.00003 0.00004 -3.14153 D12 -1.04717 0.00000 0.00001 0.00004 0.00005 -1.04712 D13 -1.04716 0.00000 0.00003 0.00003 0.00006 -1.04710 D14 1.04722 0.00000 0.00002 0.00003 0.00005 1.04728 D15 -3.14156 0.00000 0.00002 0.00004 0.00006 -3.14150 D16 -3.14155 0.00000 0.00001 0.00004 0.00005 -3.14150 D17 -1.04717 0.00000 0.00000 0.00004 0.00004 -1.04712 D18 1.04724 0.00000 0.00000 0.00005 0.00005 1.04729 D19 1.04721 0.00000 0.00003 -0.00002 0.00001 1.04722 D20 -3.14156 0.00000 0.00002 -0.00001 0.00001 -3.14156 D21 -1.04718 0.00000 0.00002 -0.00002 0.00001 -1.04717 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 -1.04716 0.00000 -0.00001 0.00000 -0.00001 -1.04717 D24 1.04722 0.00000 0.00000 0.00000 -0.00001 1.04722 D25 -1.04718 0.00000 0.00002 -0.00001 0.00001 -1.04718 D26 1.04723 0.00000 0.00000 0.00000 0.00000 1.04724 D27 -3.14157 0.00000 0.00001 -0.00001 0.00001 -3.14156 D28 1.04721 0.00000 0.00001 0.00004 0.00004 1.04726 D29 -3.14158 0.00000 0.00001 0.00004 0.00005 -3.14154 D30 -1.04719 0.00000 0.00001 0.00003 0.00005 -1.04715 D31 -1.04719 0.00000 0.00003 0.00002 0.00005 -1.04714 D32 1.04720 0.00000 0.00003 0.00002 0.00005 1.04725 D33 3.14159 0.00000 0.00003 0.00002 0.00005 -3.14155 D34 3.14159 0.00000 0.00003 0.00002 0.00004 -3.14155 D35 -1.04721 0.00000 0.00003 0.00002 0.00004 -1.04716 D36 1.04718 0.00000 0.00003 0.00002 0.00005 1.04723 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000099 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-8.005025D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030967 0.015474 0.000001 2 6 0 -1.497478 0.015486 -0.000004 3 1 0 -1.795913 -0.513800 0.916518 4 1 0 -1.795877 1.073871 0.000115 5 1 0 -1.795886 -0.513587 -0.916660 6 6 0 0.540452 0.736142 -1.247870 7 1 0 0.141082 1.758826 -1.185838 8 1 0 1.637778 0.700367 -1.186071 9 1 0 0.140929 0.171392 -2.102656 10 6 0 0.540415 0.735809 1.248053 11 1 0 0.140971 0.170785 2.102706 12 1 0 1.637739 0.700135 1.186189 13 1 0 0.140932 1.758463 1.186311 14 6 0 0.540443 -1.425535 -0.000175 15 1 0 0.141056 -1.883174 -0.916841 16 1 0 1.637765 -1.354097 -0.000104 17 1 0 0.140942 -1.883402 0.916325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528445 0.000000 3 H 2.111309 1.099645 0.000000 4 H 2.111295 1.099646 1.833165 0.000000 5 H 2.111295 1.099648 1.833178 1.833167 0.000000 6 C 1.528436 2.495931 3.421335 2.670199 2.670206 7 H 2.111307 2.670265 3.651942 2.372226 2.998027 8 H 2.111324 3.421352 4.205392 3.651922 3.651893 9 H 2.111295 2.670174 3.651884 2.997888 2.372138 10 C 1.528416 2.495900 2.670181 2.670186 3.421298 11 H 2.111301 2.670210 2.372176 2.997972 3.651897 12 H 2.111284 3.421313 3.651894 3.651872 4.205340 13 H 2.111264 2.670150 2.997889 2.372121 3.651844 14 C 1.528421 2.495930 2.670234 3.421319 2.670211 15 H 2.111299 2.670262 2.998040 3.651936 2.372238 16 H 2.111285 3.421332 3.651910 4.205345 3.651917 17 H 2.111273 2.670180 2.372177 3.651873 2.997921 6 7 8 9 10 6 C 0.000000 7 H 1.099649 0.000000 8 H 1.099647 1.833149 0.000000 9 H 1.099645 1.833167 1.833167 0.000000 10 C 2.495923 2.670179 2.670285 3.421316 0.000000 11 H 3.421340 3.651903 3.651978 4.205362 1.099654 12 H 2.670202 2.997886 2.372260 3.651919 1.099646 13 H 2.670205 2.372149 2.998052 3.651862 1.099645 14 C 2.495914 3.421322 2.670198 2.670246 2.495893 15 H 2.670190 3.651921 2.997891 2.372214 3.421305 16 H 2.670228 3.651893 2.372202 2.998060 2.670165 17 H 3.421309 4.205344 3.651911 3.651907 2.670185 11 12 13 14 15 11 H 0.000000 12 H 1.833175 0.000000 13 H 1.833167 1.833164 0.000000 14 C 2.670191 2.670205 3.421287 0.000000 15 H 3.651905 3.651888 4.205327 1.099645 0.000000 16 H 2.997911 2.372164 3.651866 1.099645 1.833158 17 H 2.372169 2.997982 3.651859 1.099643 1.833166 16 17 16 H 0.000000 17 H 1.833162 0.000000 Stoichiometry C4H12N(2) 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 -0.000004 -0.000007 -0.000001 2 6 0 0.940446 0.972450 0.711354 3 1 0 1.879756 0.421440 0.864009 4 1 0 1.052415 1.830005 0.032176 5 1 0 0.439996 1.235512 1.654527 6 6 0 -1.342376 0.684597 -0.255878 7 1 0 -1.117234 1.556379 -0.887175 8 1 0 -1.966603 -0.063568 -0.765597 9 1 0 -1.729601 0.962011 0.735242 10 6 0 0.617901 -0.423812 -1.332156 11 1 0 1.573193 -0.905635 -1.078184 12 1 0 -0.103453 -1.117004 -1.788614 13 1 0 0.745905 0.502979 -1.909991 14 6 0 -0.215963 -1.233235 0.876686 15 1 0 -0.659130 -0.860854 1.811649 16 1 0 -0.895933 -1.886348 0.310731 17 1 0 0.780675 -1.674876 1.021189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655625 4.5655350 4.5654707 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 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8289835411 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= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998888 -0.021272 0.025498 -0.033473 Ang= -5.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -214.247760222 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005027 0.000019914 0.000005270 2 6 -0.000000375 -0.000000673 -0.000005470 3 1 -0.000001430 -0.000001453 -0.000000778 4 1 0.000001713 -0.000000025 0.000001580 5 1 -0.000002717 -0.000000671 0.000001754 6 6 0.000005431 0.000000327 0.000003655 7 1 -0.000002483 0.000000034 -0.000003313 8 1 -0.000001792 0.000001627 0.000002825 9 1 0.000003014 -0.000003998 0.000003436 10 6 0.000001398 -0.000003719 0.000000290 11 1 0.000001002 -0.000003609 -0.000006041 12 1 0.000000163 -0.000003427 0.000000095 13 1 0.000001729 0.000005057 0.000001810 14 6 0.000005447 -0.000011640 -0.000003754 15 1 -0.000004372 0.000004517 -0.000005375 16 1 0.000001668 0.000000951 0.000002533 17 1 -0.000003370 -0.000003213 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019914 RMS 0.000004436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009965 RMS 0.000003154 Search for a local minimum. Step number 24 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 1.59D-06 DEPred=-8.01D-10 R=-1.98D+03 Trust test=-1.98D+03 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 -1 -1 -1 1 1 -1 1 -1 -1 -1 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00296 0.00863 0.01847 0.03545 0.05535 Eigenvalues --- 0.06280 0.06609 0.06717 0.06875 0.07214 Eigenvalues --- 0.07268 0.08196 0.09129 0.09936 0.10556 Eigenvalues --- 0.12938 0.14303 0.15597 0.15969 0.16817 Eigenvalues --- 0.18492 0.19190 0.20077 0.23264 0.24286 Eigenvalues --- 0.26873 0.30000 0.31024 0.33063 0.34130 Eigenvalues --- 0.35889 0.37077 0.37363 0.37521 0.37959 Eigenvalues --- 0.38836 0.39962 0.42014 0.47299 0.56667 Eigenvalues --- 0.72816 0.78620 0.90758 1.51623 2.00336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31385 0.35561 0.19351 0.06795 0.06908 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88834 0.00000 0.00001 0.00000 0.00001 2.88835 R2 2.88833 0.00000 0.00000 0.00001 0.00001 2.88833 R3 2.88829 0.00000 0.00000 0.00000 0.00000 2.88829 R4 2.88830 0.00001 0.00001 -0.00001 0.00000 2.88830 R5 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R6 2.07803 0.00000 0.00000 -0.00001 0.00000 2.07803 R7 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.07804 0.00000 0.00000 0.00000 0.00000 2.07804 R9 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R10 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R11 2.07805 0.00000 0.00000 0.00001 0.00000 2.07805 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R14 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R15 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R16 2.07802 0.00000 0.00001 0.00000 0.00000 2.07803 A1 1.91063 0.00000 -0.00001 0.00001 0.00001 1.91064 A2 1.91061 0.00000 0.00001 0.00000 0.00000 1.91062 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91065 0.00000 -0.00001 0.00002 0.00001 1.91066 A5 1.91063 0.00000 0.00000 -0.00002 -0.00001 1.91062 A6 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A7 1.84563 0.00000 0.00000 0.00000 0.00000 1.84563 A8 1.84561 0.00000 -0.00001 0.00000 0.00000 1.84561 A9 1.84561 0.00001 0.00000 -0.00001 0.00000 1.84560 A10 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A11 1.97094 0.00000 0.00000 0.00001 0.00000 1.97094 A12 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A13 1.84563 0.00000 0.00000 0.00000 0.00001 1.84564 A14 1.84566 0.00000 -0.00002 0.00002 0.00000 1.84566 A15 1.84562 -0.00001 -0.00001 0.00000 -0.00001 1.84561 A16 1.97088 0.00000 0.00001 -0.00001 0.00000 1.97088 A17 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A18 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A19 1.84564 -0.00001 -0.00001 0.00000 -0.00001 1.84564 A20 1.84563 0.00000 0.00000 0.00000 0.00000 1.84563 A21 1.84560 0.00001 0.00000 0.00000 0.00001 1.84561 A22 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 A23 1.97091 0.00000 0.00001 0.00000 0.00000 1.97091 A24 1.97091 0.00000 0.00000 0.00000 0.00000 1.97092 A25 1.84564 -0.00001 0.00000 -0.00001 -0.00001 1.84563 A26 1.84562 0.00000 0.00000 -0.00001 0.00000 1.84562 A27 1.84561 0.00000 0.00000 0.00000 0.00000 1.84561 A28 1.97091 0.00000 0.00000 0.00001 0.00001 1.97091 A29 1.97092 0.00000 0.00000 0.00001 0.00001 1.97093 A30 1.97092 0.00000 0.00000 0.00000 0.00000 1.97092 D1 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D2 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04717 0.00000 0.00000 0.00003 0.00003 -1.04715 D5 1.04722 0.00000 0.00000 0.00003 0.00002 1.04724 D6 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D7 1.04721 0.00000 0.00001 0.00002 0.00003 1.04724 D8 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D9 -1.04720 0.00000 0.00001 0.00002 0.00003 -1.04718 D10 1.04728 0.00000 -0.00002 0.00001 -0.00002 1.04726 D11 -3.14153 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D12 -1.04712 0.00000 -0.00003 0.00001 -0.00002 -1.04714 D13 -1.04710 -0.00001 -0.00003 0.00000 -0.00003 -1.04713 D14 1.04728 0.00000 -0.00002 0.00000 -0.00003 1.04725 D15 -3.14150 -0.00001 -0.00003 0.00000 -0.00003 -3.14153 D16 -3.14150 0.00000 -0.00003 0.00001 -0.00002 -3.14152 D17 -1.04712 0.00000 -0.00003 0.00000 -0.00002 -1.04715 D18 1.04729 0.00000 -0.00003 0.00001 -0.00003 1.04726 D19 1.04722 0.00000 0.00001 -0.00002 0.00000 1.04721 D20 -3.14156 0.00000 0.00001 -0.00001 -0.00001 -3.14156 D21 -1.04717 0.00000 0.00001 -0.00001 0.00000 -1.04718 D22 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D23 -1.04717 0.00000 0.00000 0.00001 0.00001 -1.04716 D24 1.04722 0.00000 0.00000 0.00000 0.00001 1.04723 D25 -1.04718 0.00000 0.00001 -0.00001 0.00000 -1.04718 D26 1.04724 0.00000 0.00000 -0.00001 -0.00001 1.04723 D27 -3.14156 0.00000 0.00001 -0.00001 0.00000 -3.14157 D28 1.04726 0.00000 -0.00003 0.00004 0.00001 1.04727 D29 -3.14154 0.00000 -0.00003 0.00004 0.00001 -3.14152 D30 -1.04715 0.00000 -0.00002 0.00004 0.00001 -1.04714 D31 -1.04714 0.00000 -0.00002 0.00004 0.00002 -1.04712 D32 1.04725 0.00000 -0.00002 0.00004 0.00002 1.04727 D33 -3.14155 0.00000 -0.00002 0.00003 0.00002 -3.14153 D34 -3.14155 0.00000 -0.00002 0.00003 0.00002 -3.14154 D35 -1.04716 0.00000 -0.00002 0.00003 0.00001 -1.04715 D36 1.04723 0.00000 -0.00001 0.00003 0.00001 1.04724 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-7.169589D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5284 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5284 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0996 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0997 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4711 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4702 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4718 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4721 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4713 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7468 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.7456 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7455 -DE/DX = 0.0 ! ! A10 A(3,2,4) 112.9252 -DE/DX = 0.0 ! ! A11 A(3,2,5) 112.9263 -DE/DX = 0.0 ! ! A12 A(4,2,5) 112.9252 -DE/DX = 0.0 ! ! A13 A(1,6,7) 105.7469 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7483 -DE/DX = 0.0 ! ! A15 A(1,6,9) 105.7462 -DE/DX = 0.0 ! ! A16 A(7,6,8) 112.9233 -DE/DX = 0.0 ! ! A17 A(7,6,9) 112.9251 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.9253 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.7476 -DE/DX = 0.0 ! ! A20 A(1,10,12) 105.7468 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7453 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.9255 -DE/DX = 0.0 ! ! A23 A(11,10,13) 112.9247 -DE/DX = 0.0 ! ! A24 A(12,10,13) 112.9251 -DE/DX = 0.0 ! ! A25 A(1,14,15) 105.7475 -DE/DX = 0.0 ! ! A26 A(1,14,16) 105.7465 -DE/DX = 0.0 ! ! A27 A(1,14,17) 105.7457 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.9246 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.9255 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.9252 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9989 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.9991 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0001 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.9986 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0012 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.9996 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0008 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -179.9994 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0046 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.9964 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.9955 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9945 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0044 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -179.9946 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9948 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9958 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0051 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.001 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.998 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.9985 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.9993 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.9982 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0013 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9989 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0022 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9983 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0034 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9968 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9971 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -59.9968 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.003 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.9973 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9978 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.9979 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030967 0.015474 0.000001 2 6 0 -1.497478 0.015486 -0.000004 3 1 0 -1.795913 -0.513800 0.916518 4 1 0 -1.795877 1.073871 0.000115 5 1 0 -1.795886 -0.513587 -0.916660 6 6 0 0.540452 0.736142 -1.247870 7 1 0 0.141082 1.758826 -1.185838 8 1 0 1.637778 0.700367 -1.186071 9 1 0 0.140929 0.171392 -2.102656 10 6 0 0.540415 0.735809 1.248053 11 1 0 0.140971 0.170785 2.102706 12 1 0 1.637739 0.700135 1.186189 13 1 0 0.140932 1.758463 1.186311 14 6 0 0.540443 -1.425535 -0.000175 15 1 0 0.141056 -1.883174 -0.916841 16 1 0 1.637765 -1.354097 -0.000104 17 1 0 0.140942 -1.883402 0.916325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528445 0.000000 3 H 2.111309 1.099645 0.000000 4 H 2.111295 1.099646 1.833165 0.000000 5 H 2.111295 1.099648 1.833178 1.833167 0.000000 6 C 1.528436 2.495931 3.421335 2.670199 2.670206 7 H 2.111307 2.670265 3.651942 2.372226 2.998027 8 H 2.111324 3.421352 4.205392 3.651922 3.651893 9 H 2.111295 2.670174 3.651884 2.997888 2.372138 10 C 1.528416 2.495900 2.670181 2.670186 3.421298 11 H 2.111301 2.670210 2.372176 2.997972 3.651897 12 H 2.111284 3.421313 3.651894 3.651872 4.205340 13 H 2.111264 2.670150 2.997889 2.372121 3.651844 14 C 1.528421 2.495930 2.670234 3.421319 2.670211 15 H 2.111299 2.670262 2.998040 3.651936 2.372238 16 H 2.111285 3.421332 3.651910 4.205345 3.651917 17 H 2.111273 2.670180 2.372177 3.651873 2.997921 6 7 8 9 10 6 C 0.000000 7 H 1.099649 0.000000 8 H 1.099647 1.833149 0.000000 9 H 1.099645 1.833167 1.833167 0.000000 10 C 2.495923 2.670179 2.670285 3.421316 0.000000 11 H 3.421340 3.651903 3.651978 4.205362 1.099654 12 H 2.670202 2.997886 2.372260 3.651919 1.099646 13 H 2.670205 2.372149 2.998052 3.651862 1.099645 14 C 2.495914 3.421322 2.670198 2.670246 2.495893 15 H 2.670190 3.651921 2.997891 2.372214 3.421305 16 H 2.670228 3.651893 2.372202 2.998060 2.670165 17 H 3.421309 4.205344 3.651911 3.651907 2.670185 11 12 13 14 15 11 H 0.000000 12 H 1.833175 0.000000 13 H 1.833167 1.833164 0.000000 14 C 2.670191 2.670205 3.421287 0.000000 15 H 3.651905 3.651888 4.205327 1.099645 0.000000 16 H 2.997911 2.372164 3.651866 1.099645 1.833158 17 H 2.372169 2.997982 3.651859 1.099643 1.833166 16 17 16 H 0.000000 17 H 1.833162 0.000000 Stoichiometry C4H12N(2) 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 -0.000004 -0.000007 -0.000001 2 6 0 0.940446 0.972450 0.711354 3 1 0 1.879756 0.421440 0.864009 4 1 0 1.052415 1.830005 0.032176 5 1 0 0.439996 1.235512 1.654527 6 6 0 -1.342376 0.684597 -0.255878 7 1 0 -1.117234 1.556379 -0.887175 8 1 0 -1.966603 -0.063568 -0.765597 9 1 0 -1.729601 0.962011 0.735242 10 6 0 0.617901 -0.423812 -1.332156 11 1 0 1.573193 -0.905635 -1.078184 12 1 0 -0.103453 -1.117004 -1.788614 13 1 0 0.745905 0.502979 -1.909991 14 6 0 -0.215963 -1.233235 0.876686 15 1 0 -0.659130 -0.860854 1.811649 16 1 0 -0.895933 -1.886348 0.310731 17 1 0 0.780675 -1.674876 1.021189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655625 4.5655350 4.5654707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -14.42781 -10.21070 -10.21070 -10.21070 -10.21068 Alpha occ. eigenvalues -- -0.97671 -0.71721 -0.71720 -0.71720 -0.60009 Alpha occ. eigenvalues -- -0.49000 -0.48999 -0.48999 -0.42259 -0.42258 Alpha occ. eigenvalues -- -0.38163 -0.38163 -0.38163 -0.37520 -0.37520 Alpha occ. eigenvalues -- -0.37520 -0.00099 Alpha virt. eigenvalues -- 0.10894 0.10894 0.10895 0.11340 0.15234 Alpha virt. eigenvalues -- 0.15235 0.15235 0.16907 0.16908 0.16908 Alpha virt. eigenvalues -- 0.17871 0.17871 0.21817 0.21817 0.21817 Alpha virt. eigenvalues -- 0.48676 0.48677 0.48677 0.48750 0.48750 Alpha virt. eigenvalues -- 0.55204 0.61959 0.61959 0.61959 0.75357 Alpha virt. eigenvalues -- 0.75358 0.75358 0.79948 0.79948 0.79949 Alpha virt. eigenvalues -- 0.85991 0.87038 0.87039 0.87039 0.90898 Alpha virt. eigenvalues -- 0.91473 0.91473 0.91473 0.92474 0.92474 Alpha virt. eigenvalues -- 0.95889 0.95889 0.95889 1.23624 1.23625 Alpha virt. eigenvalues -- 1.48139 1.48140 1.48141 1.51125 1.51126 Alpha virt. eigenvalues -- 1.51126 1.78197 1.81369 1.81370 1.81371 Alpha virt. eigenvalues -- 1.87610 1.87611 1.91518 1.91519 1.91520 Alpha virt. eigenvalues -- 1.99676 1.99677 1.99677 2.02109 2.03114 Alpha virt. eigenvalues -- 2.03115 2.03115 2.07312 2.07312 2.07312 Alpha virt. eigenvalues -- 2.07746 2.07746 2.10918 2.30590 2.30590 Alpha virt. eigenvalues -- 2.30591 2.44215 2.44215 2.44215 2.58630 Alpha virt. eigenvalues -- 2.58631 2.58631 2.59024 2.62839 2.62839 Alpha virt. eigenvalues -- 2.65771 2.65772 2.65772 2.82467 2.82468 Alpha virt. eigenvalues -- 2.82468 2.88478 2.88478 2.91056 2.91056 Alpha virt. eigenvalues -- 2.91057 3.14995 3.23049 3.23049 3.23049 Alpha virt. eigenvalues -- 3.37901 3.37902 3.37902 3.42569 3.42570 Alpha virt. eigenvalues -- 3.42570 3.47396 3.47397 4.14258 4.51220 Alpha virt. eigenvalues -- 4.52523 4.52524 4.52524 Beta occ. eigenvalues -- -14.42532 -10.20870 -10.20870 -10.20870 -10.20868 Beta occ. eigenvalues -- -0.97397 -0.71311 -0.71311 -0.71311 -0.59072 Beta occ. eigenvalues -- -0.48375 -0.48375 -0.48375 -0.42038 -0.42038 Beta occ. eigenvalues -- -0.37956 -0.37956 -0.37956 -0.37006 -0.37005 Beta occ. eigenvalues -- -0.37005 Beta virt. eigenvalues -- 0.05400 0.11761 0.11761 0.11761 0.11806 Beta virt. eigenvalues -- 0.15838 0.15838 0.15838 0.18144 0.18144 Beta virt. eigenvalues -- 0.18263 0.18263 0.18264 0.22204 0.22204 Beta virt. eigenvalues -- 0.22204 0.49114 0.49114 0.49216 0.49217 Beta virt. eigenvalues -- 0.49217 0.55896 0.62316 0.62316 0.62316 Beta virt. eigenvalues -- 0.75637 0.75638 0.75638 0.80020 0.80020 Beta virt. eigenvalues -- 0.80020 0.86678 0.87144 0.87144 0.87144 Beta virt. eigenvalues -- 0.91566 0.91890 0.91890 0.91891 0.92623 Beta virt. eigenvalues -- 0.92623 0.96632 0.96632 0.96632 1.24033 Beta virt. eigenvalues -- 1.24033 1.48343 1.48343 1.48345 1.51711 Beta virt. eigenvalues -- 1.51712 1.51712 1.78446 1.81820 1.81821 Beta virt. eigenvalues -- 1.81822 1.87754 1.87754 1.91687 1.91687 Beta virt. eigenvalues -- 1.91688 1.99835 1.99835 1.99836 2.02212 Beta virt. eigenvalues -- 2.03629 2.03629 2.03630 2.07470 2.07470 Beta virt. eigenvalues -- 2.07471 2.08086 2.08087 2.11585 2.30870 Beta virt. eigenvalues -- 2.30870 2.30870 2.44446 2.44446 2.44446 Beta virt. eigenvalues -- 2.59186 2.59186 2.59187 2.59716 2.62950 Beta virt. eigenvalues -- 2.62950 2.66121 2.66122 2.66122 2.82722 Beta virt. eigenvalues -- 2.82722 2.82723 2.88895 2.88895 2.91480 Beta virt. eigenvalues -- 2.91481 2.91481 3.15272 3.23367 3.23368 Beta virt. eigenvalues -- 3.23368 3.38165 3.38166 3.38166 3.42848 Beta virt. eigenvalues -- 3.42848 3.42849 3.47718 3.47718 4.14539 Beta virt. eigenvalues -- 4.51647 4.52964 4.52965 4.52965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.507431 0.268339 -0.106770 -0.106777 -0.106780 0.268337 2 C 0.268339 5.484940 0.187929 0.187920 0.187911 -0.048074 3 H -0.106770 0.187929 0.701797 0.026781 0.026784 0.008555 4 H -0.106777 0.187920 0.026781 0.701810 0.026785 -0.007998 5 H -0.106780 0.187911 0.026784 0.026785 0.701820 -0.007999 6 C 0.268337 -0.048074 0.008555 -0.007998 -0.007999 5.484934 7 H -0.106773 -0.007996 0.002922 0.031889 0.009881 0.187920 8 H -0.106763 0.008555 0.000564 0.002922 0.002922 0.187937 9 H -0.106779 -0.007999 0.002922 0.009883 0.031896 0.187911 10 C 0.268362 -0.048078 -0.008002 -0.008003 0.008555 -0.048079 11 H -0.106771 -0.007997 0.031891 0.009881 0.002923 0.008556 12 H -0.106771 0.008556 0.002922 0.002922 0.000564 -0.007995 13 H -0.106780 -0.007999 0.009883 0.031895 0.002923 -0.007997 14 C 0.268354 -0.048078 -0.007999 0.008555 -0.007998 -0.048081 15 H -0.106775 -0.007995 0.009880 0.002922 0.031890 -0.007998 16 H -0.106771 0.008556 0.002922 0.000564 0.002922 -0.007995 17 H -0.106777 -0.007997 0.031891 0.002923 0.009882 0.008556 7 8 9 10 11 12 1 N -0.106773 -0.106763 -0.106779 0.268362 -0.106771 -0.106771 2 C -0.007996 0.008555 -0.007999 -0.048078 -0.007997 0.008556 3 H 0.002922 0.000564 0.002922 -0.008002 0.031891 0.002922 4 H 0.031889 0.002922 0.009883 -0.008003 0.009881 0.002922 5 H 0.009881 0.002922 0.031896 0.008555 0.002923 0.000564 6 C 0.187920 0.187937 0.187911 -0.048079 0.008556 -0.007995 7 H 0.701808 0.026779 0.026786 -0.008002 0.002922 0.009882 8 H 0.026779 0.701789 0.026782 -0.007997 0.002922 0.031886 9 H 0.026786 0.026782 0.701818 0.008555 0.000564 0.002922 10 C -0.008002 -0.007997 0.008555 5.484952 0.187911 0.187920 11 H 0.002922 0.002922 0.000564 0.187911 0.701815 0.026782 12 H 0.009882 0.031886 0.002922 0.187920 0.026782 0.701808 13 H 0.031894 0.009879 0.002923 0.187904 0.026785 0.026784 14 C 0.008555 -0.007999 -0.007997 -0.048081 -0.008000 -0.007999 15 H 0.002922 0.009882 0.031891 0.008555 0.002922 0.002922 16 H 0.002922 0.031888 0.009880 -0.008000 0.009882 0.031891 17 H 0.000564 0.002922 0.002922 -0.008000 0.031893 0.009881 13 14 15 16 17 1 N -0.106780 0.268354 -0.106775 -0.106771 -0.106777 2 C -0.007999 -0.048078 -0.007995 0.008556 -0.007997 3 H 0.009883 -0.007999 0.009880 0.002922 0.031891 4 H 0.031895 0.008555 0.002922 0.000564 0.002923 5 H 0.002923 -0.007998 0.031890 0.002922 0.009882 6 C -0.007997 -0.048081 -0.007998 -0.007995 0.008556 7 H 0.031894 0.008555 0.002922 0.002922 0.000564 8 H 0.009879 -0.007999 0.009882 0.031888 0.002922 9 H 0.002923 -0.007997 0.031891 0.009880 0.002922 10 C 0.187904 -0.048081 0.008555 -0.008000 -0.008000 11 H 0.026785 -0.008000 0.002922 0.009882 0.031893 12 H 0.026784 -0.007999 0.002922 0.031891 0.009881 13 H 0.701824 0.008556 0.000565 0.002923 0.002923 14 C 0.008556 5.484948 0.187917 0.187925 0.187916 15 H 0.000565 0.187917 0.701807 0.026782 0.026785 16 H 0.002923 0.187925 0.026782 0.701801 0.026783 17 H 0.002923 0.187916 0.026785 0.026783 0.701810 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.786687 0.010113 -0.072510 -0.072515 -0.072519 0.010113 2 C 0.010113 0.715071 -0.202382 -0.202391 -0.202399 -0.005477 3 H -0.072510 -0.202382 0.145676 0.051350 0.051351 0.004297 4 H -0.072515 -0.202391 0.051350 0.145688 0.051354 -0.004538 5 H -0.072519 -0.202399 0.051351 0.051354 0.145699 -0.004538 6 C 0.010113 -0.005477 0.004297 -0.004538 -0.004538 0.715051 7 H -0.072513 -0.004535 0.002922 0.028032 0.010269 -0.202389 8 H -0.072505 0.004297 0.000829 0.002922 0.002922 -0.202372 9 H -0.072519 -0.004538 0.002923 0.010272 0.028038 -0.202401 10 C 0.010141 -0.005479 -0.004541 -0.004541 0.004297 -0.005480 11 H -0.072510 -0.004535 0.028034 0.010270 0.002923 0.004298 12 H -0.072509 0.004298 0.002922 0.002923 0.000830 -0.004535 13 H -0.072517 -0.004537 0.010272 0.028038 0.002923 -0.004535 14 C 0.010129 -0.005479 -0.004538 0.004297 -0.004538 -0.005480 15 H -0.072514 -0.004535 0.010269 0.002922 0.028033 -0.004537 16 H -0.072510 0.004298 0.002922 0.000830 0.002922 -0.004534 17 H -0.072515 -0.004536 0.028034 0.002923 0.010271 0.004298 7 8 9 10 11 12 1 N -0.072513 -0.072505 -0.072519 0.010141 -0.072510 -0.072509 2 C -0.004535 0.004297 -0.004538 -0.005479 -0.004535 0.004298 3 H 0.002922 0.000829 0.002923 -0.004541 0.028034 0.002922 4 H 0.028032 0.002922 0.010272 -0.004541 0.010270 0.002923 5 H 0.010269 0.002922 0.028038 0.004297 0.002923 0.000830 6 C -0.202389 -0.202372 -0.202401 -0.005480 0.004298 -0.004535 7 H 0.145685 0.051349 0.051354 -0.004541 0.002922 0.010271 8 H 0.051349 0.145664 0.051350 -0.004537 0.002922 0.028029 9 H 0.051354 0.051350 0.145700 0.004297 0.000830 0.002922 10 C -0.004541 -0.004537 0.004297 0.715072 -0.202400 -0.202390 11 H 0.002922 0.002922 0.000830 -0.202400 0.145690 0.051351 12 H 0.010271 0.028029 0.002922 -0.202390 0.051351 0.145681 13 H 0.028036 0.010268 0.002923 -0.202407 0.051354 0.051353 14 C 0.004297 -0.004538 -0.004536 -0.005480 -0.004539 -0.004538 15 H 0.002922 0.010271 0.028034 0.004297 0.002922 0.002922 16 H 0.002922 0.028031 0.010269 -0.004539 0.010271 0.028034 17 H 0.000830 0.002922 0.002923 -0.004539 0.028035 0.010270 13 14 15 16 17 1 N -0.072517 0.010129 -0.072514 -0.072510 -0.072515 2 C -0.004537 -0.005479 -0.004535 0.004298 -0.004536 3 H 0.010272 -0.004538 0.010269 0.002922 0.028034 4 H 0.028038 0.004297 0.002922 0.000830 0.002923 5 H 0.002923 -0.004538 0.028033 0.002922 0.010271 6 C -0.004535 -0.005480 -0.004537 -0.004534 0.004298 7 H 0.028036 0.004297 0.002922 0.002922 0.000830 8 H 0.010268 -0.004538 0.010271 0.028031 0.002922 9 H 0.002923 -0.004536 0.028034 0.010269 0.002923 10 C -0.202407 -0.005480 0.004297 -0.004539 -0.004539 11 H 0.051354 -0.004539 0.002922 0.010271 0.028035 12 H 0.051353 -0.004538 0.002922 0.028034 0.010270 13 H 0.145698 0.004298 0.000830 0.002923 0.002923 14 C 0.004298 0.715053 -0.202394 -0.202385 -0.202395 15 H 0.000830 -0.202394 0.145689 0.051351 0.051353 16 H 0.002923 -0.202385 0.051351 0.145677 0.051351 17 H 0.002923 -0.202395 0.051353 0.051351 0.145690 Mulliken charges and spin densities: 1 2 1 N -0.299535 -0.042973 2 C -0.150491 0.087252 3 H 0.075127 0.057831 4 H 0.075124 0.057835 5 H 0.075118 0.057839 6 C -0.150489 0.087241 7 H 0.075124 0.057835 8 H 0.075130 0.057826 9 H 0.075120 0.057840 10 C -0.150470 0.087228 11 H 0.075119 0.057836 12 H 0.075122 0.057833 13 H 0.075116 0.057841 14 C -0.150493 0.087233 15 H 0.075125 0.057836 16 H 0.075127 0.057832 17 H 0.075124 0.057836 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299535 -0.042973 2 C 0.074879 0.260756 6 C 0.074886 0.260741 10 C 0.074887 0.260738 14 C 0.074883 0.260737 Electronic spatial extent (au): = 474.0182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1150 YY= -37.1152 ZZ= -37.1153 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0913 YYY= -0.0479 ZZZ= -0.0900 XYY= 0.0026 XXY= 0.1252 XXZ= -0.0202 XZZ= 0.0879 YZZ= -0.0781 YYZ= 0.1100 XYZ= 0.0982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.7749 YYYY= -229.3106 ZZZZ= -228.9023 XXXY= -0.6977 XXXZ= 0.6635 YYYX= 0.5916 YYYZ= -0.7249 ZZZX= -0.9295 ZZZY= 0.3804 XXYY= -75.9389 XXZZ= -76.3422 YYZZ= -75.8060 XXYZ= 0.3443 YYXZ= 0.2671 ZZXY= 0.1064 N-N= 2.118289835411D+02 E-N=-9.181101067694D+02 KE= 2.122561551716D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41462 133.96682 47.80269 44.68652 2 C(13) 0.11340 127.48367 45.48934 42.52397 3 H(1) -0.00145 -6.45999 -2.30508 -2.15482 4 H(1) -0.00144 -6.45840 -2.30452 -2.15429 5 H(1) -0.00144 -6.45752 -2.30420 -2.15400 6 C(13) 0.11340 127.48106 45.48841 42.52310 7 H(1) -0.00144 -6.45888 -2.30469 -2.15445 8 H(1) -0.00145 -6.46077 -2.30536 -2.15508 9 H(1) -0.00144 -6.45778 -2.30430 -2.15408 10 C(13) 0.11342 127.50244 45.49604 42.53023 11 H(1) -0.00144 -6.45823 -2.30446 -2.15423 12 H(1) -0.00144 -6.45858 -2.30458 -2.15435 13 H(1) -0.00144 -6.45760 -2.30423 -2.15403 14 C(13) 0.11341 127.49085 45.49190 42.52637 15 H(1) -0.00144 -6.45800 -2.30437 -2.15416 16 H(1) -0.00145 -6.45899 -2.30473 -2.15449 17 H(1) -0.00144 -6.45832 -2.30449 -2.15427 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000002 0.000000 0.000002 2 Atom 0.007698 0.012164 -0.019862 3 Atom -0.005464 0.017231 -0.011766 4 Atom -0.009059 -0.007836 0.016895 5 Atom 0.013459 -0.011076 -0.002383 6 Atom 0.074524 -0.022575 -0.051949 7 Atom 0.010250 -0.004348 -0.005902 8 Atom -0.011197 0.020211 -0.009014 9 Atom -0.009357 -0.012742 0.022100 10 Atom -0.028903 -0.043635 0.072538 11 Atom -0.000484 -0.010935 0.011419 12 Atom 0.016598 -0.006289 -0.010310 13 Atom -0.012118 0.023258 -0.011140 14 Atom -0.053317 0.054055 -0.000738 15 Atom -0.010022 0.014875 -0.004853 16 Atom -0.003824 -0.011429 0.015253 17 Atom 0.021219 -0.010920 -0.010299 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000002 -0.000003 -0.000001 2 Atom 0.066615 0.048729 0.050389 3 Atom -0.013104 -0.001814 0.006270 4 Atom -0.002683 0.010632 -0.010594 5 Atom 0.006577 -0.015554 -0.002642 6 Atom -0.066937 0.025013 -0.012757 7 Atom 0.012370 -0.012184 -0.008125 8 Atom -0.001645 0.000221 0.011685 9 Atom -0.001470 0.008505 -0.001797 10 Atom -0.019070 -0.059952 0.041113 11 Atom -0.005577 0.015793 -0.006422 12 Atom 0.013927 -0.006229 -0.001847 13 Atom -0.005714 -0.001274 0.002583 14 Atom 0.019394 -0.013786 -0.078741 15 Atom -0.009015 -0.005235 0.012866 16 Atom 0.001368 0.015993 0.000485 17 Atom 0.004966 -0.008852 -0.002463 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.7648 0.4731 0.4374 1 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.4215 0.8808 -0.2156 Bcc 0.0000 0.000 0.000 0.000 -0.4873 -0.0195 0.8730 Baa -0.0567 -7.612 -2.716 -2.539 -0.5199 -0.1163 0.8463 2 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 -0.5926 0.7627 -0.2592 Bcc 0.1134 15.223 5.432 5.078 0.6153 0.6362 0.4654 Baa -0.0134 -7.138 -2.547 -2.381 -0.3341 -0.3243 0.8850 3 H(1) Bbb -0.0110 -5.865 -2.093 -1.957 0.8512 0.2994 0.4310 Bcc 0.0244 13.004 4.640 4.338 -0.4048 0.8973 0.1760 Baa -0.0134 -7.138 -2.547 -2.381 0.7854 -0.4440 -0.4312 4 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 0.5355 0.8368 0.1137 Bcc 0.0244 13.004 4.640 4.338 0.3103 -0.3203 0.8951 Baa -0.0134 -7.138 -2.547 -2.381 -0.4513 0.7684 -0.4537 5 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 0.3020 0.6100 0.7326 Bcc 0.0244 13.004 4.640 4.338 0.8397 0.1936 -0.5073 Baa -0.0567 -7.611 -2.716 -2.539 -0.2610 -0.1558 0.9527 6 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.4007 0.8804 0.2538 Bcc 0.1134 15.221 5.431 5.077 0.8783 -0.4479 0.1674 Baa -0.0134 -7.138 -2.547 -2.381 0.1292 0.5595 0.8187 7 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.6176 0.6913 -0.3750 Bcc 0.0244 13.003 4.640 4.337 0.7758 0.4572 -0.4349 Baa -0.0134 -7.138 -2.547 -2.381 -0.3340 -0.3243 0.8850 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.9417 -0.0734 0.3285 Bcc 0.0244 13.003 4.640 4.337 -0.0416 0.9431 0.3298 Baa -0.0134 -7.138 -2.547 -2.381 0.4633 0.8837 -0.0663 9 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.8512 -0.4646 -0.2440 Bcc 0.0244 13.003 4.640 4.337 0.2464 -0.0566 0.9675 Baa -0.0567 -7.610 -2.716 -2.539 -0.1243 0.9275 -0.3527 10 C(13) Bbb -0.0567 -7.610 -2.715 -2.538 0.9062 0.2509 0.3405 Bcc 0.1134 15.220 5.431 5.077 -0.4043 0.2772 0.8716 Baa -0.0134 -7.138 -2.547 -2.381 0.4634 0.8837 -0.0663 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6882 -0.4060 -0.6013 Bcc 0.0244 13.003 4.640 4.337 0.5582 -0.2330 0.7963 Baa -0.0134 -7.138 -2.547 -2.381 -0.4513 0.7684 -0.4538 12 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.0487 0.4865 0.8723 Bcc 0.0244 13.003 4.640 4.337 0.8910 0.4157 -0.1822 Baa -0.0134 -7.138 -2.547 -2.381 0.9146 0.1153 0.3875 13 H(1) Bbb -0.0110 -5.865 -2.093 -1.957 -0.3727 -0.1314 0.9186 Bcc 0.0244 13.003 4.640 4.337 -0.1569 0.9846 0.0772 Baa -0.0567 -7.610 -2.716 -2.539 0.8121 -0.4258 -0.3990 14 C(13) Bbb -0.0567 -7.610 -2.716 -2.538 0.5662 0.4094 0.7154 Bcc 0.1134 15.221 5.431 5.077 0.1413 0.8069 -0.5736 Baa -0.0134 -7.138 -2.547 -2.381 0.9146 0.1153 0.3876 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.2823 -0.5043 0.8161 Bcc 0.0244 13.003 4.640 4.337 -0.2896 0.8558 0.4286 Baa -0.0134 -7.138 -2.547 -2.381 0.7854 -0.4440 -0.4312 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.3725 0.8955 -0.2435 Bcc 0.0244 13.003 4.640 4.337 0.4943 0.0306 0.8688 Baa -0.0134 -7.138 -2.547 -2.381 0.1292 0.5594 0.8188 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.2670 0.8148 -0.5146 Bcc 0.0244 13.003 4.640 4.337 0.9550 0.1522 -0.2546 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|UB3LYP|6-31G(d,p)|C4H12N1(2)|JLS12 |15-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine scf=conver=9||NCH34 optimisation||0,2|N,0.0309671207, 0.0154738029,0.0000006817|C,-1.4974781649,0.0154864738,-0.0000037353|H ,-1.7959133997,-0.5137995572,0.9165180267|H,-1.7958771208,1.0738712422 ,0.0001149998|H,-1.7958864837,-0.5135874327,-0.9166597887|C,0.54045189 98,0.7361416635,-1.2478697803|H,0.1410816678,1.7588262596,-1.185838040 4|H,1.6377783919,0.700367275,-1.1860711369|H,0.1409287009,0.1713921697 ,-2.102655713|C,0.5404149037,0.7358089526,1.2480530269|H,0.1409710105, 0.1707849214,2.1027059191|H,1.6377393187,0.7001354461,1.186188897|H,0. 1409322286,1.7584631041,1.1863113098|C,0.5404428365,-1.4255350027,-0.0 001748269|H,0.1410559725,-1.8831744003,-0.9168407637|H,1.6377650225,-1 .3540974342,-0.000103846|H,0.1409424849,-1.8834024537,0.9163247201||Ve rsion=EM64W-G09RevD.01|State=2-A|HF=-214.2477602|S2=0.751172|S2-1=0.|S 2A=0.750001|RMSD=1.786e-010|RMSF=4.436e-006|Dipole=0.0000463,-0.000010 1,-0.0000052|Quadrupole=0.0000722,-0.0000719,-0.0000003,0.000024,-0.00 013,-0.0000818|PG=C01 [X(C4H12N1)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 26 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 14:46:25 2014.