Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of func tional groups\JLS_N(CH3)3(CH2CN)_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- N(CH3)3(CH2CN) optimistation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.04393 1.23679 1.2574 H 1.02606 1.23509 1.25838 H -0.39899 2.24617 1.25643 H -0.4022 0.73352 2.13106 C -0.04393 1.23679 -1.2574 H 1.02607 1.23711 -1.25722 H -0.4003 0.73218 -2.13106 H -0.4009 2.24549 -1.25759 C -0.04396 -0.9411 0. H -0.40084 -1.44557 -0.87352 H 1.02604 -0.94111 -0.00026 C -2.09728 0.51085 0. H -2.45393 1.51967 0.0002 H -2.45395 0.00663 -0.87375 H -2.45395 0.00629 0.87355 N -0.55728 0.51084 0. C -0.557 -1.66695 1.25759 N -0.93898 -2.20737 2.19392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,16) 1.54 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4713 estimate D2E/DX2 ! ! A16 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.4712 estimate D2E/DX2 ! ! A31 L(9,17,18,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(9,17,18,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,16,5) -60.0145 estimate D2E/DX2 ! ! D21 D(10,9,16,12) 59.9855 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 59.9855 estimate D2E/DX2 ! ! D24 D(11,9,16,12) 179.9855 estimate D2E/DX2 ! ! D25 D(17,9,16,1) 59.9854 estimate D2E/DX2 ! ! D26 D(17,9,16,5) 179.9855 estimate D2E/DX2 ! ! D27 D(17,9,16,12) -60.0145 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 59.9888 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -60.0112 estimate D2E/DX2 ! ! D30 D(13,12,16,9) 179.9888 estimate D2E/DX2 ! ! D31 D(14,12,16,1) 179.9888 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 59.9888 estimate D2E/DX2 ! ! D33 D(14,12,16,9) -60.0112 estimate D2E/DX2 ! ! D34 D(15,12,16,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,12,16,5) 179.9888 estimate D2E/DX2 ! ! D36 D(15,12,16,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043933 1.236792 1.257405 2 1 0 1.026065 1.235085 1.258383 3 1 0 -0.398990 2.246165 1.256428 4 1 0 -0.402202 0.733524 2.131055 5 6 0 -0.043933 1.236792 -1.257405 6 1 0 1.026067 1.237105 -1.257216 7 1 0 -0.400299 0.732176 -2.131056 8 1 0 -0.400895 2.245493 -1.257594 9 6 0 -0.043960 -0.941096 0.000000 10 1 0 -0.400842 -1.445568 -0.873523 11 1 0 1.026040 -0.941109 -0.000256 12 6 0 -2.097276 0.510855 0.000000 13 1 0 -2.453929 1.519665 0.000197 14 1 0 -2.453948 0.006627 -0.873750 15 1 0 -2.453949 0.006286 0.873553 16 7 0 -0.557276 0.510836 0.000000 17 6 0 -0.557001 -1.666946 1.257589 18 7 0 -0.938984 -2.207374 2.193921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.733878 2.732079 3.444314 0.000000 6 H 2.732804 2.515600 3.060620 3.711324 1.070000 7 H 3.444314 3.711567 3.710419 4.262112 1.070000 8 H 2.733152 3.063867 2.514022 3.710660 1.070000 9 C 2.514809 2.732077 3.444313 2.733878 2.514809 10 H 3.444314 3.710390 4.262111 3.711595 2.733095 11 H 2.733095 2.513960 3.710618 3.063782 2.732860 12 C 2.514809 3.444313 2.733878 2.732078 2.514809 13 H 2.732887 3.711385 2.515689 3.060745 2.733068 14 H 3.444314 4.262111 3.711609 3.710377 2.732887 15 H 2.733068 3.710598 3.063741 2.513931 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 2.948717 3.305735 3.916300 2.559133 3.875581 18 N 3.679737 4.072736 4.583067 2.990146 4.957323 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733150 2.732804 3.444314 0.000000 10 H 3.062683 2.514748 3.710990 1.070000 0.000000 11 H 2.514870 3.061802 3.710995 1.070000 1.747303 12 C 3.444314 2.733151 2.732804 2.514810 2.732860 13 H 3.710970 3.062643 2.514720 3.444314 3.710952 14 H 3.711014 2.514899 3.061843 2.733068 2.514780 15 H 4.262112 3.711074 3.710912 2.732887 3.061928 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 4.154981 4.154908 4.653783 1.540000 2.148263 18 N 5.257016 5.257049 5.659552 2.686600 3.206113 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 4.262112 1.070000 0.000000 14 H 3.710999 1.070000 1.747303 0.000000 15 H 3.710987 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 C 2.148263 2.949033 3.915848 3.307848 2.558437 18 N 3.206113 3.680177 4.582391 4.075233 2.989780 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.513924 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552337 -0.889018 -1.257222 2 1 0 0.639230 -0.277574 -2.130999 3 1 0 1.329062 -1.624952 -1.258203 4 1 0 -0.400415 -1.376011 -1.255989 5 6 0 2.052984 0.689792 -0.000367 6 1 0 2.141960 1.300665 -0.874334 7 1 0 2.141970 1.301565 0.872969 8 1 0 2.828544 -0.047369 0.000008 9 6 0 -0.435601 1.052020 0.000002 10 1 0 -0.346619 1.663341 0.873655 11 1 0 -0.346620 1.663345 -0.873648 12 6 0 0.552778 -0.888561 1.257587 13 1 0 1.328220 -1.625847 1.257486 14 1 0 0.642108 -0.277108 2.131111 15 1 0 -0.400822 -1.373893 1.257941 16 7 0 0.680625 -0.008942 0.000000 17 6 0 -1.807961 0.353285 0.000001 18 7 0 -2.829745 -0.166954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074743 1.7077748 1.6987982 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9403600233 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384945954 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41952 Alpha occ. eigenvalues -- -10.41951 -10.40140 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71626 -0.66458 -0.65269 -0.61993 -0.60980 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59297 -0.59260 -0.52112 Alpha occ. eigenvalues -- -0.50946 -0.50310 Alpha virt. eigenvalues -- -0.17584 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06026 -0.04123 -0.03667 -0.03486 Alpha virt. eigenvalues -- -0.03010 -0.01730 -0.01637 0.00528 0.00642 Alpha virt. eigenvalues -- 0.02826 0.02890 0.03747 0.17558 0.27215 Alpha virt. eigenvalues -- 0.27275 0.28133 0.29188 0.34405 0.35074 Alpha virt. eigenvalues -- 0.39281 0.42540 0.44925 0.46903 0.48228 Alpha virt. eigenvalues -- 0.52677 0.53098 0.55530 0.57978 0.59379 Alpha virt. eigenvalues -- 0.61780 0.62271 0.63712 0.64646 0.67514 Alpha virt. eigenvalues -- 0.68571 0.68953 0.69524 0.72858 0.73988 Alpha virt. eigenvalues -- 0.74379 0.75907 0.78540 0.79269 0.79876 Alpha virt. eigenvalues -- 0.81811 0.82516 1.00070 1.03728 1.09557 Alpha virt. eigenvalues -- 1.23146 1.23535 1.25003 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30214 1.34780 1.37182 1.44355 1.51427 Alpha virt. eigenvalues -- 1.53929 1.57773 1.58158 1.59218 1.62319 Alpha virt. eigenvalues -- 1.63582 1.63958 1.65461 1.67141 1.74980 Alpha virt. eigenvalues -- 1.78521 1.82962 1.83203 1.84062 1.84456 Alpha virt. eigenvalues -- 1.87859 1.88658 1.89190 1.90867 1.92956 Alpha virt. eigenvalues -- 1.93270 1.94863 1.95363 1.97311 2.08002 Alpha virt. eigenvalues -- 2.11889 2.13468 2.18139 2.21221 2.22022 Alpha virt. eigenvalues -- 2.31432 2.38269 2.40890 2.44232 2.44886 Alpha virt. eigenvalues -- 2.46265 2.49644 2.50802 2.52526 2.54152 Alpha virt. eigenvalues -- 2.61879 2.69390 2.69763 2.70639 2.71963 Alpha virt. eigenvalues -- 2.71984 2.75507 2.75569 2.79877 2.96151 Alpha virt. eigenvalues -- 3.03262 3.07846 3.08296 3.18221 3.23851 Alpha virt. eigenvalues -- 3.24380 3.25353 3.25566 3.26961 3.33121 Alpha virt. eigenvalues -- 3.34693 3.87142 3.95776 4.05023 4.29247 Alpha virt. eigenvalues -- 4.32329 4.33053 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935130 0.390969 0.391911 0.389981 -0.039556 -0.002378 2 H 0.390969 0.494093 -0.023829 -0.022936 -0.002238 0.002681 3 H 0.391911 -0.023829 0.486678 -0.021434 -0.002277 -0.000352 4 H 0.389981 -0.022936 -0.021434 0.465935 0.003147 0.000015 5 C -0.039556 -0.002238 -0.002277 0.003147 4.904786 0.391814 6 H -0.002378 0.002681 -0.000352 0.000015 0.391814 0.492362 7 H 0.003344 0.000000 0.000025 -0.000153 0.391811 -0.024517 8 H -0.002494 -0.000320 0.002451 -0.000008 0.394439 -0.023252 9 C -0.040632 -0.001168 0.003485 -0.005297 -0.039552 -0.002312 10 H 0.003239 0.000011 -0.000130 0.000105 -0.001593 -0.000352 11 H -0.002414 0.002717 -0.000042 -0.000266 -0.001588 0.002723 12 C -0.040168 0.003293 -0.002634 -0.002419 -0.039556 0.003344 13 H -0.002629 0.000024 0.002684 -0.000294 -0.002278 0.000025 14 H 0.003294 -0.000166 0.000023 0.000030 -0.002238 0.000001 15 H -0.002426 0.000029 -0.000291 0.002287 0.003146 -0.000153 16 N 0.231591 -0.027922 -0.025918 -0.026569 0.233540 -0.027023 17 C -0.006542 -0.000957 0.000191 0.009970 0.003286 0.000057 18 N -0.001781 -0.000012 0.000029 0.002380 -0.000036 0.000001 7 8 9 10 11 12 1 C 0.003344 -0.002494 -0.040632 0.003239 -0.002414 -0.040168 2 H 0.000000 -0.000320 -0.001168 0.000011 0.002717 0.003293 3 H 0.000025 0.002451 0.003485 -0.000130 -0.000042 -0.002634 4 H -0.000153 -0.000008 -0.005297 0.000105 -0.000266 -0.002419 5 C 0.391811 0.394439 -0.039552 -0.001593 -0.001588 -0.039556 6 H -0.024517 -0.023252 -0.002312 -0.000352 0.002723 0.003344 7 H 0.492369 -0.023252 -0.002308 0.002723 -0.000353 -0.002387 8 H -0.023252 0.481571 0.003086 -0.000039 -0.000038 -0.002486 9 C -0.002308 0.003086 5.000377 0.388724 0.388723 -0.040644 10 H 0.002723 -0.000039 0.388724 0.464481 -0.022329 -0.002406 11 H -0.000353 -0.000038 0.388723 -0.022329 0.464483 0.003238 12 C -0.002387 -0.002486 -0.040644 -0.002406 0.003238 4.935159 13 H -0.000350 0.002448 0.003485 -0.000042 -0.000130 0.391920 14 H 0.002685 -0.000323 -0.001175 0.002715 0.000010 0.390963 15 H 0.000015 -0.000007 -0.005301 -0.000269 0.000106 0.389969 16 N -0.027022 -0.025265 0.224207 -0.028310 -0.028307 0.231610 17 C 0.000057 -0.000155 0.271265 -0.027195 -0.027197 -0.006555 18 N 0.000001 0.000000 -0.065453 -0.000168 -0.000168 -0.001783 13 14 15 16 17 18 1 C -0.002629 0.003294 -0.002426 0.231591 -0.006542 -0.001781 2 H 0.000024 -0.000166 0.000029 -0.027922 -0.000957 -0.000012 3 H 0.002684 0.000023 -0.000291 -0.025918 0.000191 0.000029 4 H -0.000294 0.000030 0.002287 -0.026569 0.009970 0.002380 5 C -0.002278 -0.002238 0.003146 0.233540 0.003286 -0.000036 6 H 0.000025 0.000001 -0.000153 -0.027023 0.000057 0.000001 7 H -0.000350 0.002685 0.000015 -0.027022 0.000057 0.000001 8 H 0.002448 -0.000323 -0.000007 -0.025265 -0.000155 0.000000 9 C 0.003485 -0.001175 -0.005301 0.224207 0.271265 -0.065453 10 H -0.000042 0.002715 -0.000269 -0.028310 -0.027195 -0.000168 11 H -0.000130 0.000010 0.000106 -0.028307 -0.027197 -0.000168 12 C 0.391920 0.390963 0.389969 0.231610 -0.006555 -0.001783 13 H 0.486654 -0.023830 -0.021430 -0.025918 0.000190 0.000029 14 H -0.023830 0.494109 -0.022937 -0.027921 -0.000948 -0.000012 15 H -0.021430 -0.022937 0.465931 -0.026571 0.009991 0.002383 16 N -0.025918 -0.027921 -0.026571 6.840835 -0.035128 -0.000674 17 C 0.000190 -0.000948 0.009991 -0.035128 4.672970 0.797244 18 N 0.000029 -0.000012 0.002383 -0.000674 0.797244 6.658091 Mulliken charges: 1 1 C -0.208438 2 H 0.185730 3 H 0.189428 4 H 0.205528 5 C -0.195058 6 H 0.187316 7 H 0.187309 8 H 0.193642 9 C -0.079509 10 H 0.220836 11 H 0.220834 12 C -0.208457 13 H 0.189442 14 H 0.185719 15 H 0.205529 16 N -0.429235 17 C 0.339454 18 N -0.390071 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372248 5 C 0.373209 9 C 0.362161 12 C 0.372233 16 N -0.429235 17 C 0.339454 18 N -0.390071 Electronic spatial extent (au): = 818.1726 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8342 Y= 1.0145 Z= -0.0001 Tot= 5.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6477 YY= -33.3294 ZZ= -34.2479 XY= -1.7465 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5727 YY= 2.7456 ZZ= 1.8271 XY= -1.7465 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4035 YYY= 1.3946 ZZZ= 0.0009 XYY= 5.6338 XXY= 5.8529 XXZ= -0.0005 XZZ= 5.8931 YZZ= -1.8785 YYZ= -0.0010 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9324 YYYY= -186.9556 ZZZZ= -178.9988 XXXY= -7.2083 XXXZ= -0.0094 YYYX= -3.8793 YYYZ= 0.0049 ZZZX= 0.0084 ZZZY= -0.0040 XXYY= -129.2553 XXZZ= -137.4009 YYZZ= -55.5546 XXYZ= 0.0002 YYXZ= 0.0007 ZZXY= -0.2998 N-N= 3.129403600233D+02 E-N=-1.324304001595D+03 KE= 3.034799808819D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006564593 -0.008819582 -0.015411001 2 1 0.014696540 -0.001473137 -0.002947077 3 1 -0.006481632 0.012759686 -0.003630888 4 1 -0.006248683 -0.008514581 0.009714440 5 6 -0.005634937 -0.012731901 0.016557642 6 1 0.014720681 -0.001212628 0.002757588 7 1 -0.006577724 -0.008751751 -0.010290582 8 1 -0.006550658 0.012507857 0.003464626 9 6 -0.026126007 -0.002906802 0.044365893 10 1 -0.006885426 -0.005388630 -0.012801752 11 1 0.015287577 0.002451095 0.000767949 12 6 0.018929499 0.000192406 0.000193238 13 1 -0.000890969 0.014736947 -0.000180340 14 1 -0.001796451 -0.007281700 -0.013061750 15 1 -0.001835648 -0.006971943 0.012408210 16 7 -0.002374071 0.004512151 0.001269899 17 6 0.025459221 0.031670380 -0.059892147 18 7 -0.011126718 -0.014777868 0.026716051 ------------------------------------------------------------------- Cartesian Forces: Max 0.059892147 RMS 0.015281939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039830123 RMS 0.008468405 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66038190D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04307902 RMS(Int)= 0.00055780 Iteration 2 RMS(Cart)= 0.00090428 RMS(Int)= 0.00012619 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R2 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R3 2.02201 0.01403 0.00000 0.03607 0.03607 2.05808 R4 2.91018 -0.01441 0.00000 -0.04773 -0.04773 2.86245 R5 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R6 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R7 2.02201 0.01398 0.00000 0.03594 0.03594 2.05795 R8 2.91018 -0.01635 0.00000 -0.05417 -0.05417 2.85601 R9 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R10 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R11 2.91018 -0.01155 0.00000 -0.03826 -0.03826 2.87192 R12 2.91018 -0.03983 0.00000 -0.13198 -0.13198 2.77820 R13 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R14 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R15 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R16 2.91018 -0.01441 0.00000 -0.04774 -0.04774 2.86244 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A2 1.91063 0.00328 0.00000 0.02074 0.02064 1.93127 A3 1.91063 -0.00320 0.00000 -0.01795 -0.01816 1.89247 A4 1.91063 0.00359 0.00000 0.02000 0.01976 1.93039 A5 1.91063 -0.00463 0.00000 -0.02731 -0.02758 1.88305 A6 1.91063 -0.00266 0.00000 -0.01414 -0.01430 1.89633 A7 1.91063 0.00319 0.00000 0.02093 0.02086 1.93149 A8 1.91063 0.00346 0.00000 0.01814 0.01786 1.92849 A9 1.91063 -0.00273 0.00000 -0.01475 -0.01491 1.89572 A10 1.91063 0.00346 0.00000 0.01813 0.01786 1.92849 A11 1.91063 -0.00273 0.00000 -0.01474 -0.01491 1.89572 A12 1.91063 -0.00464 0.00000 -0.02771 -0.02798 1.88265 A13 1.91063 0.00297 0.00000 0.01399 0.01370 1.92434 A14 1.91063 -0.00362 0.00000 -0.01988 -0.01996 1.89067 A15 1.91063 -0.00030 0.00000 0.00237 0.00249 1.91312 A16 1.91063 -0.00362 0.00000 -0.01988 -0.01996 1.89067 A17 1.91063 -0.00030 0.00000 0.00238 0.00249 1.91312 A18 1.91063 0.00488 0.00000 0.02102 0.02113 1.93176 A19 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A20 1.91063 0.00359 0.00000 0.01998 0.01974 1.93037 A21 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A22 1.91063 0.00328 0.00000 0.02076 0.02066 1.93129 A23 1.91063 -0.00320 0.00000 -0.01797 -0.01817 1.89246 A24 1.91063 -0.00266 0.00000 -0.01413 -0.01430 1.89634 A25 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90815 A26 1.91063 0.00137 0.00000 0.01328 0.01313 1.92376 A27 1.91063 -0.00088 0.00000 0.00248 0.00232 1.91296 A28 1.91063 -0.00257 0.00000 -0.02393 -0.02386 1.88677 A29 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90814 A30 1.91063 0.00137 0.00000 0.01328 0.01313 1.92376 A31 3.14159 -0.00120 0.00000 -0.01794 -0.01794 3.12365 A32 3.14159 -0.00068 0.00000 -0.01018 -0.01018 3.13141 D1 -1.04914 0.00097 0.00000 0.00885 0.00880 -1.04034 D2 1.04526 -0.00112 0.00000 -0.01389 -0.01397 1.03129 D3 3.13965 0.00086 0.00000 0.01202 0.01195 -3.13158 D4 1.04526 0.00061 0.00000 0.00398 0.00403 1.04928 D5 3.13965 -0.00147 0.00000 -0.01876 -0.01874 3.12091 D6 -1.04914 0.00050 0.00000 0.00716 0.00718 -1.04196 D7 3.13965 0.00055 0.00000 0.00310 0.00315 -3.14038 D8 -1.04914 -0.00154 0.00000 -0.01964 -0.01962 -1.06875 D9 1.04526 0.00043 0.00000 0.00627 0.00630 1.05156 D10 1.04682 0.00004 0.00000 -0.00375 -0.00364 1.04319 D11 -1.04757 -0.00028 0.00000 -0.00379 -0.00373 -1.05130 D12 3.14122 -0.00060 0.00000 -0.00384 -0.00383 3.13739 D13 3.14122 0.00060 0.00000 0.00383 0.00383 -3.13814 D14 1.04682 0.00028 0.00000 0.00379 0.00373 1.05055 D15 -1.04757 -0.00004 0.00000 0.00374 0.00363 -1.04394 D16 -1.04757 0.00032 0.00000 0.00004 0.00009 -1.04748 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 1.04682 -0.00032 0.00000 -0.00005 -0.00010 1.04672 D19 3.14134 0.00070 0.00000 0.01325 0.01322 -3.12863 D20 -1.04745 0.00040 0.00000 0.00359 0.00348 -1.04397 D21 1.04694 0.00010 0.00000 -0.00606 -0.00626 1.04069 D22 -1.04745 -0.00010 0.00000 0.00604 0.00624 -1.04122 D23 1.04694 -0.00040 0.00000 -0.00362 -0.00350 1.04344 D24 3.14134 -0.00070 0.00000 -0.01327 -0.01324 3.12810 D25 1.04694 0.00030 0.00000 0.00964 0.00973 1.05667 D26 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D27 -1.04745 -0.00030 0.00000 -0.00966 -0.00975 -1.05720 D28 1.04700 -0.00050 0.00000 -0.00693 -0.00694 1.04006 D29 -1.04739 -0.00061 0.00000 -0.00375 -0.00379 -1.05119 D30 3.14140 0.00148 0.00000 0.01899 0.01897 -3.12282 D31 3.14140 -0.00085 0.00000 -0.01180 -0.01172 3.12967 D32 1.04700 -0.00097 0.00000 -0.00862 -0.00857 1.03843 D33 -1.04739 0.00112 0.00000 0.01412 0.01419 -1.03320 D34 -1.04739 -0.00043 0.00000 -0.00602 -0.00605 -1.05345 D35 3.14140 -0.00054 0.00000 -0.00285 -0.00290 3.13849 D36 1.04700 0.00155 0.00000 0.01989 0.01986 1.06687 Item Value Threshold Converged? Maximum Force 0.039830 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.123568 0.001800 NO RMS Displacement 0.043302 0.001200 NO Predicted change in Energy=-8.763462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060919 1.237424 1.245563 2 1 0 1.028868 1.224050 1.228912 3 1 0 -0.430942 2.261070 1.202823 4 1 0 -0.437801 0.730398 2.132693 5 6 0 -0.051626 1.198515 -1.222720 6 1 0 1.038102 1.184935 -1.200975 7 1 0 -0.425597 0.666786 -2.097691 8 1 0 -0.420444 2.223129 -1.212757 9 6 0 -0.056288 -0.923277 0.009847 10 1 0 -0.427437 -1.414617 -0.890532 11 1 0 1.034202 -0.897866 0.003996 12 6 0 -2.082234 0.522815 0.007755 13 1 0 -2.406545 1.562649 -0.005006 14 1 0 -2.425567 0.004467 -0.887527 15 1 0 -2.441962 0.020163 0.904447 16 7 0 -0.567607 0.507852 0.018602 17 6 0 -0.526623 -1.649969 1.198155 18 7 0 -0.908827 -2.203215 2.142147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089997 0.000000 3 H 1.089309 1.790848 0.000000 4 H 1.089089 1.792103 1.790995 0.000000 5 C 2.468606 2.679294 2.675100 3.409847 0.000000 6 H 2.682565 2.430219 3.015693 3.673995 1.090030 7 H 3.411152 3.673186 3.665400 4.230879 1.090029 8 H 2.672865 3.010052 2.415901 3.663412 1.089018 9 C 2.489105 2.697164 3.421056 2.717843 2.453823 10 H 3.424991 3.684485 4.229991 3.706898 2.660835 11 H 2.701896 2.450097 3.682758 3.057677 2.660577 12 C 2.475590 3.414954 2.678896 2.694923 2.468604 13 H 2.677994 3.665960 2.418605 3.022971 2.676016 14 H 3.414940 4.230817 3.666108 3.687807 2.678376 15 H 2.695820 3.687991 3.025705 2.455541 3.409847 16 N 1.514741 2.127562 2.120101 2.129731 1.511335 17 C 2.925092 3.268101 3.912212 2.558788 3.768304 18 N 3.655244 4.041634 4.586998 2.971202 4.860956 6 7 8 9 10 6 H 0.000000 7 H 1.793039 0.000000 8 H 1.790348 1.790345 0.000000 9 C 2.666147 2.665785 3.395180 0.000000 10 H 3.000308 2.406133 3.651996 1.090803 0.000000 11 H 2.406248 2.999372 3.651999 1.090802 1.789861 12 C 3.411148 2.682923 2.672501 2.489106 2.701651 13 H 3.665870 3.017624 2.416504 3.421076 3.683088 14 H 3.672704 2.429618 3.008115 2.698049 2.450781 15 H 4.230879 3.673782 3.663624 2.716952 3.055954 16 N 2.126997 2.126999 2.116620 1.519755 2.131211 17 C 4.029996 4.029908 4.563405 1.470160 2.104244 18 N 5.142622 5.142630 5.575520 2.629024 3.170295 11 12 13 14 15 11 H 0.000000 12 C 3.424985 0.000000 13 H 4.230006 1.089309 0.000000 14 H 3.684972 1.089997 1.790848 0.000000 15 H 3.706387 1.089091 1.790984 1.792118 0.000000 16 N 2.131209 1.514740 2.120105 2.127553 2.129733 17 C 2.104246 2.925401 3.911856 3.270048 2.558149 18 N 3.170329 3.655647 4.586411 4.043920 2.970828 16 17 18 16 N 0.000000 17 C 2.459515 0.000000 18 N 3.460601 1.159000 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573203 -0.884070 -1.237692 2 1 0 0.649353 -0.242249 -2.115393 3 1 0 1.400217 -1.592493 -1.209754 4 1 0 -0.381223 -1.408542 -1.226965 5 6 0 1.982036 0.721563 -0.000295 6 1 0 2.035620 1.338872 -0.897080 7 1 0 2.035596 1.339643 0.895960 8 1 0 2.779179 -0.020410 0.000037 9 6 0 -0.454125 1.015444 0.000084 10 1 0 -0.352863 1.630742 0.895072 11 1 0 -0.352840 1.630906 -0.894788 12 6 0 0.573621 -0.883819 1.237898 13 1 0 1.399489 -1.593533 1.208850 14 1 0 0.652026 -0.242029 2.115424 15 1 0 -0.381627 -1.406823 1.228576 16 7 0 0.662565 -0.015410 0.000001 17 6 0 -1.768592 0.357001 0.000008 18 7 0 -2.793962 -0.183275 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887385 1.7664201 1.7507263 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3818176172 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of functional groups\JLS_N(CH3)3(CH2CN)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000043 0.000001 -0.007098 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393486757 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754573 -0.001292639 -0.001671023 2 1 0.000235109 0.000626064 0.000887975 3 1 0.000479820 0.000347081 0.000801189 4 1 0.000415935 0.000587060 0.000805528 5 6 -0.000503084 -0.001426880 0.001650905 6 1 0.000158582 0.000736229 -0.001002432 7 1 0.000418754 0.000828323 -0.000843151 8 1 0.000664922 0.000537090 -0.001396226 9 6 -0.004674623 -0.004109525 0.010010450 10 1 0.001117161 0.000056117 -0.002284382 11 1 0.001465281 0.000179640 -0.002072570 12 6 0.002225827 -0.000237613 0.000148943 13 1 -0.000977835 -0.000167645 -0.000097832 14 1 -0.001098360 0.000149193 0.000075150 15 1 -0.001072894 0.000067233 -0.000101716 16 7 -0.000175772 0.002208540 -0.000989147 17 6 0.002508283 0.001532000 -0.004988889 18 7 -0.000432533 -0.000620267 0.001067228 ------------------------------------------------------------------- Cartesian Forces: Max 0.010010450 RMS 0.002021700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004284047 RMS 0.001029701 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0711D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14486 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16882 Eigenvalues --- 0.22122 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30220 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37923 1.36367 RFO step: Lambda=-5.37784630D-04 EMin= 2.29999965D-03 Quartic linear search produced a step of 0.01153. Iteration 1 RMS(Cart)= 0.01440872 RMS(Int)= 0.00010737 Iteration 2 RMS(Cart)= 0.00014136 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.00021 0.00044 0.00137 0.00180 2.06160 R2 2.05850 0.00013 0.00042 0.00112 0.00154 2.06003 R3 2.05808 0.00024 0.00042 0.00140 0.00181 2.05989 R4 2.86245 0.00092 -0.00055 0.00229 0.00174 2.86418 R5 2.05986 0.00013 0.00044 0.00114 0.00157 2.06143 R6 2.05986 0.00013 0.00044 0.00114 0.00157 2.06143 R7 2.05795 0.00027 0.00041 0.00147 0.00189 2.05983 R8 2.85601 0.00187 -0.00062 0.00550 0.00488 2.86089 R9 2.06132 0.00148 0.00045 0.00483 0.00528 2.06660 R10 2.06132 0.00148 0.00045 0.00483 0.00528 2.06660 R11 2.87192 0.00277 -0.00044 0.00903 0.00859 2.88051 R12 2.77820 -0.00428 -0.00152 -0.01787 -0.01939 2.75881 R13 2.05850 0.00013 0.00042 0.00112 0.00154 2.06003 R14 2.05980 0.00021 0.00044 0.00136 0.00180 2.06160 R15 2.05808 0.00024 0.00042 0.00140 0.00182 2.05990 R16 2.86244 0.00092 -0.00055 0.00228 0.00173 2.86418 R17 2.19019 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92197 A2 1.93127 -0.00109 0.00024 -0.00603 -0.00583 1.92544 A3 1.89247 0.00119 -0.00021 0.00709 0.00686 1.89933 A4 1.93039 -0.00102 0.00023 -0.00592 -0.00572 1.92468 A5 1.88305 0.00101 -0.00032 0.00561 0.00527 1.88832 A6 1.89633 0.00116 -0.00016 0.00728 0.00709 1.90342 A7 1.93149 -0.00120 0.00024 -0.00699 -0.00679 1.92470 A8 1.92849 -0.00150 0.00021 -0.00922 -0.00906 1.91943 A9 1.89572 0.00125 -0.00017 0.00765 0.00744 1.90316 A10 1.92849 -0.00150 0.00021 -0.00922 -0.00907 1.91942 A11 1.89572 0.00125 -0.00017 0.00765 0.00744 1.90316 A12 1.88265 0.00188 -0.00032 0.01124 0.01087 1.89352 A13 1.92434 -0.00103 0.00016 -0.02138 -0.02148 1.90286 A14 1.89067 -0.00096 -0.00023 -0.00841 -0.00877 1.88190 A15 1.91312 -0.00038 0.00003 0.00792 0.00791 1.92103 A16 1.89067 -0.00096 -0.00023 -0.00841 -0.00877 1.88190 A17 1.91312 -0.00038 0.00003 0.00793 0.00792 1.92105 A18 1.93176 0.00370 0.00024 0.02182 0.02203 1.95379 A19 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A20 1.93037 -0.00102 0.00023 -0.00593 -0.00572 1.92465 A21 1.88306 0.00101 -0.00032 0.00561 0.00527 1.88833 A22 1.93129 -0.00109 0.00024 -0.00603 -0.00582 1.92547 A23 1.89246 0.00119 -0.00021 0.00709 0.00686 1.89932 A24 1.89634 0.00116 -0.00016 0.00728 0.00709 1.90342 A25 1.90815 0.00012 -0.00003 0.00136 0.00133 1.90947 A26 1.92376 0.00005 0.00015 0.00007 0.00022 1.92399 A27 1.91296 -0.00007 0.00003 0.00096 0.00099 1.91394 A28 1.88677 -0.00028 -0.00028 -0.00386 -0.00413 1.88264 A29 1.90814 0.00012 -0.00003 0.00136 0.00133 1.90948 A30 1.92376 0.00005 0.00015 0.00006 0.00021 1.92398 A31 3.12365 -0.00001 -0.00021 -0.00048 -0.00068 3.12297 A32 3.13141 0.00000 -0.00012 -0.00021 -0.00033 3.13108 D1 -1.04034 0.00019 0.00010 0.00338 0.00349 -1.03685 D2 1.03129 -0.00005 -0.00016 -0.00046 -0.00062 1.03067 D3 -3.13158 0.00000 0.00014 0.00030 0.00044 -3.13114 D4 1.04928 0.00011 0.00005 0.00199 0.00203 1.05132 D5 3.12091 -0.00013 -0.00022 -0.00185 -0.00207 3.11884 D6 -1.04196 -0.00008 0.00008 -0.00110 -0.00102 -1.04298 D7 -3.14038 0.00013 0.00004 0.00226 0.00229 -3.13809 D8 -1.06875 -0.00011 -0.00023 -0.00159 -0.00182 -1.07057 D9 1.05156 -0.00006 0.00007 -0.00083 -0.00076 1.05080 D10 1.04319 -0.00005 -0.00004 -0.00173 -0.00177 1.04142 D11 -1.05130 -0.00001 -0.00004 -0.00032 -0.00036 -1.05166 D12 3.13739 0.00002 -0.00004 0.00110 0.00106 3.13845 D13 -3.13814 -0.00002 0.00004 -0.00117 -0.00113 -3.13928 D14 1.05055 0.00001 0.00004 0.00024 0.00028 1.05083 D15 -1.04394 0.00005 0.00004 0.00166 0.00169 -1.04225 D16 -1.04748 -0.00003 0.00000 -0.00145 -0.00145 -1.04893 D17 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14117 D18 1.04672 0.00003 0.00000 0.00138 0.00138 1.04810 D19 -3.12863 0.00115 0.00015 0.01821 0.01830 -3.11033 D20 -1.04397 0.00116 0.00004 0.01756 0.01754 -1.02643 D21 1.04069 0.00117 -0.00007 0.01691 0.01678 1.05746 D22 -1.04122 -0.00117 0.00007 -0.01697 -0.01684 -1.05805 D23 1.04344 -0.00116 -0.00004 -0.01762 -0.01760 1.02584 D24 3.12810 -0.00115 -0.00015 -0.01826 -0.01836 3.10974 D25 1.05667 -0.00001 0.00011 0.00063 0.00074 1.05741 D26 3.14133 0.00000 0.00000 -0.00002 -0.00002 3.14131 D27 -1.05720 0.00001 -0.00011 -0.00067 -0.00078 -1.05798 D28 1.04006 0.00008 -0.00008 0.00263 0.00255 1.04261 D29 -1.05119 -0.00010 -0.00004 -0.00045 -0.00049 -1.05168 D30 -3.12282 0.00013 0.00022 0.00339 0.00361 -3.11920 D31 3.12967 0.00000 -0.00014 0.00124 0.00110 3.13078 D32 1.03843 -0.00018 -0.00010 -0.00184 -0.00195 1.03648 D33 -1.03320 0.00005 0.00016 0.00200 0.00216 -1.03104 D34 -1.05345 0.00006 -0.00007 0.00238 0.00231 -1.05114 D35 3.13849 -0.00012 -0.00003 -0.00071 -0.00074 3.13776 D36 1.06687 0.00012 0.00023 0.00314 0.00337 1.07024 Item Value Threshold Converged? Maximum Force 0.004284 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.067205 0.001800 NO RMS Displacement 0.014356 0.001200 NO Predicted change in Energy=-2.706022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063913 1.244081 1.248994 2 1 0 1.026926 1.231593 1.239839 3 1 0 -0.427566 2.270848 1.205726 4 1 0 -0.440662 0.747270 2.143110 5 6 0 -0.048731 1.191120 -1.223016 6 1 0 1.041900 1.177191 -1.205355 7 1 0 -0.419439 0.659891 -2.100713 8 1 0 -0.407894 2.220229 -1.231397 9 6 0 -0.062074 -0.926383 0.020967 10 1 0 -0.423562 -1.407942 -0.891934 11 1 0 1.030802 -0.893857 -0.001870 12 6 0 -2.087154 0.528902 0.009939 13 1 0 -2.414539 1.568498 -0.010733 14 1 0 -2.437396 0.007338 -0.881953 15 1 0 -2.457509 0.034047 0.907807 16 7 0 -0.571677 0.510208 0.023911 17 6 0 -0.516761 -1.668949 1.192788 18 7 0 -0.889994 -2.238779 2.131622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090950 0.000000 3 H 1.090122 1.787949 0.000000 4 H 1.090049 1.790052 1.788897 0.000000 5 C 2.472623 2.687812 2.684794 3.417809 0.000000 6 H 2.692791 2.445845 3.027991 3.687146 1.090863 7 H 3.418802 3.684848 3.678014 4.244775 1.090862 8 H 2.687662 3.023759 2.437729 3.682117 1.090016 9 C 2.493786 2.707108 3.429217 2.729091 2.455908 10 H 3.427265 3.689921 4.234819 3.722462 2.646740 11 H 2.708107 2.461584 3.687884 3.075621 2.646453 12 C 2.477951 3.421100 2.686730 2.703524 2.472625 13 H 2.686559 3.677108 2.433337 3.034740 2.684976 14 H 3.421095 4.242916 3.677132 3.699386 2.687635 15 H 2.703681 3.699413 3.035244 2.470290 3.417811 16 N 1.515659 2.134107 2.125397 2.136439 1.513915 17 C 2.948555 3.286082 3.940829 2.597502 3.772950 18 N 3.686700 4.063661 4.626863 3.019688 4.870885 6 7 8 9 10 6 H 0.000000 7 H 1.790189 0.000000 8 H 1.786200 1.786196 0.000000 9 C 2.673508 2.673106 3.404287 0.000000 10 H 2.988097 2.395224 3.644051 1.093599 0.000000 11 H 2.395358 2.987051 3.644052 1.093598 1.780918 12 C 3.418800 2.693191 2.687269 2.493777 2.707818 13 H 3.677936 3.028862 2.437499 3.429217 3.687778 14 H 3.684921 2.446088 3.022892 2.707259 2.461432 15 H 4.244772 3.687356 3.681916 2.728923 3.074954 16 N 2.135320 2.135323 2.127627 1.524302 2.130730 17 C 4.034976 4.034863 4.584129 1.459901 2.103063 18 N 5.151357 5.151346 5.605807 2.619675 3.170132 11 12 13 14 15 11 H 0.000000 12 C 3.427249 0.000000 13 H 4.234814 1.090123 0.000000 14 H 3.689864 1.090949 1.787951 0.000000 15 H 3.722477 1.090051 1.788883 1.790072 0.000000 16 N 2.130728 1.515656 2.125399 2.134098 2.136437 17 C 2.103075 2.948868 3.940951 3.286842 2.597675 18 N 3.170183 3.687111 4.627016 4.064619 3.020027 16 17 18 16 N 0.000000 17 C 2.473462 0.000000 18 N 3.478606 1.159921 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590309 -0.888409 -1.238823 2 1 0 0.656083 -0.250550 -2.121422 3 1 0 1.428132 -1.585494 -1.216642 4 1 0 -0.354134 -1.432666 -1.234660 5 6 0 1.972860 0.745174 -0.000346 6 1 0 2.021991 1.366301 -0.895761 7 1 0 2.021933 1.367229 0.894428 8 1 0 2.792775 0.026931 0.000056 9 6 0 -0.469960 0.998389 0.000043 10 1 0 -0.359538 1.623508 0.890544 11 1 0 -0.359499 1.623620 -0.890374 12 6 0 0.590733 -0.888016 1.239127 13 1 0 1.428333 -1.585362 1.216695 14 1 0 0.657186 -0.249906 2.121494 15 1 0 -0.353864 -1.432015 1.235630 16 7 0 0.665632 -0.018433 0.000003 17 6 0 -1.779706 0.353505 -0.000012 18 7 0 -2.809177 -0.180918 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680541 1.7528899 1.7363913 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6918843043 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of functional groups\JLS_N(CH3)3(CH2CN)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000029 0.000008 -0.003347 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393744554 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201141 -0.000331704 -0.000466563 2 1 -0.000348727 -0.000004024 0.000014977 3 1 0.000120311 -0.000261419 0.000110713 4 1 0.000078031 0.000010775 -0.000262817 5 6 -0.000073866 -0.000404931 0.000355641 6 1 -0.000334727 0.000034453 0.000068819 7 1 0.000036190 0.000167695 0.000296811 8 1 0.000044260 -0.000257549 0.000079212 9 6 0.000094825 -0.001085708 0.000474263 10 1 0.000486311 0.000260799 -0.000271121 11 1 -0.000063028 0.000066240 -0.000606069 12 6 0.000604900 -0.000047133 0.000028787 13 1 -0.000006908 -0.000307237 0.000031210 14 1 0.000104492 0.000155573 0.000294534 15 1 0.000183828 0.000046249 -0.000199288 16 7 -0.000264105 0.001477134 -0.000417682 17 6 -0.000737016 0.000174395 0.001093975 18 7 0.000276370 0.000306392 -0.000625400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477134 RMS 0.000404889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272916 RMS 0.000296365 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-04 DEPred=-2.71D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 8.4853D-01 2.0520D-01 Trust test= 9.53D-01 RLast= 6.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04514 Eigenvalues --- 0.04769 0.04915 0.05044 0.05045 0.05504 Eigenvalues --- 0.05522 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05913 0.14248 0.14553 0.15704 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16728 Eigenvalues --- 0.24051 0.26654 0.28519 0.28519 0.29012 Eigenvalues --- 0.32844 0.36958 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38235 1.36992 RFO step: Lambda=-3.46178044D-05 EMin= 2.29960667D-03 Quartic linear search produced a step of -0.04034. Iteration 1 RMS(Cart)= 0.00473326 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06160 -0.00035 -0.00007 -0.00064 -0.00072 2.06088 R2 2.06003 -0.00029 -0.00006 -0.00052 -0.00059 2.05945 R3 2.05989 -0.00025 -0.00007 -0.00039 -0.00046 2.05943 R4 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R5 2.06143 -0.00033 -0.00006 -0.00063 -0.00069 2.06074 R6 2.06143 -0.00033 -0.00006 -0.00063 -0.00069 2.06074 R7 2.05983 -0.00026 -0.00008 -0.00041 -0.00049 2.05935 R8 2.86089 -0.00098 -0.00020 -0.00290 -0.00310 2.85779 R9 2.06660 -0.00005 -0.00021 0.00047 0.00026 2.06686 R10 2.06660 -0.00005 -0.00021 0.00047 0.00026 2.06686 R11 2.88051 0.00028 -0.00035 0.00171 0.00137 2.88188 R12 2.75881 0.00028 0.00078 -0.00125 -0.00047 2.75834 R13 2.06003 -0.00029 -0.00006 -0.00053 -0.00059 2.05945 R14 2.06160 -0.00035 -0.00007 -0.00064 -0.00072 2.06088 R15 2.05990 -0.00025 -0.00007 -0.00039 -0.00046 2.05944 R16 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R17 2.19193 -0.00075 -0.00007 -0.00031 -0.00038 2.19156 A1 1.92197 -0.00004 0.00028 -0.00048 -0.00020 1.92178 A2 1.92544 0.00003 0.00024 -0.00081 -0.00057 1.92487 A3 1.89933 0.00001 -0.00028 0.00065 0.00038 1.89971 A4 1.92468 0.00001 0.00023 -0.00040 -0.00017 1.92451 A5 1.88832 0.00019 -0.00021 0.00181 0.00160 1.88992 A6 1.90342 -0.00020 -0.00029 -0.00071 -0.00100 1.90243 A7 1.92470 0.00009 0.00027 0.00034 0.00061 1.92531 A8 1.91943 0.00005 0.00037 -0.00076 -0.00040 1.91903 A9 1.90316 -0.00004 -0.00030 0.00060 0.00030 1.90345 A10 1.91942 0.00005 0.00037 -0.00076 -0.00040 1.91903 A11 1.90316 -0.00004 -0.00030 0.00059 0.00029 1.90346 A12 1.89352 -0.00013 -0.00044 0.00002 -0.00041 1.89311 A13 1.90286 -0.00030 0.00087 -0.00611 -0.00524 1.89762 A14 1.88190 0.00009 0.00035 -0.00119 -0.00083 1.88107 A15 1.92103 0.00069 -0.00032 0.00523 0.00491 1.92594 A16 1.88190 0.00009 0.00035 -0.00118 -0.00082 1.88107 A17 1.92105 0.00069 -0.00032 0.00525 0.00493 1.92598 A18 1.95379 -0.00127 -0.00089 -0.00242 -0.00331 1.95048 A19 1.92198 -0.00004 0.00028 -0.00048 -0.00020 1.92178 A20 1.92465 0.00001 0.00023 -0.00039 -0.00016 1.92449 A21 1.88833 0.00019 -0.00021 0.00181 0.00160 1.88993 A22 1.92547 0.00003 0.00023 -0.00083 -0.00059 1.92488 A23 1.89932 0.00001 -0.00028 0.00066 0.00039 1.89971 A24 1.90342 -0.00020 -0.00029 -0.00072 -0.00100 1.90242 A25 1.90947 0.00005 -0.00005 0.00190 0.00185 1.91132 A26 1.92399 -0.00015 -0.00001 -0.00239 -0.00241 1.92158 A27 1.91394 0.00003 -0.00004 -0.00080 -0.00084 1.91310 A28 1.88264 0.00019 0.00017 0.00190 0.00207 1.88471 A29 1.90948 0.00005 -0.00005 0.00191 0.00186 1.91133 A30 1.92398 -0.00016 -0.00001 -0.00242 -0.00243 1.92155 A31 3.12297 0.00014 0.00003 0.00246 0.00249 3.12546 A32 3.13108 0.00008 0.00001 0.00141 0.00142 3.13250 D1 -1.03685 -0.00005 -0.00014 0.00551 0.00537 -1.03147 D2 1.03067 0.00012 0.00002 0.00756 0.00759 1.03826 D3 -3.13114 -0.00016 -0.00002 0.00249 0.00247 -3.12867 D4 1.05132 0.00001 -0.00008 0.00636 0.00628 1.05760 D5 3.11884 0.00018 0.00008 0.00841 0.00849 3.12733 D6 -1.04298 -0.00009 0.00004 0.00334 0.00338 -1.03960 D7 -3.13809 0.00002 -0.00009 0.00653 0.00644 -3.13165 D8 -1.07057 0.00019 0.00007 0.00858 0.00865 -1.06191 D9 1.05080 -0.00009 0.00003 0.00351 0.00354 1.05434 D10 1.04142 -0.00008 0.00007 -0.00087 -0.00080 1.04061 D11 -1.05166 -0.00003 0.00001 -0.00021 -0.00020 -1.05186 D12 3.13845 0.00002 -0.00004 0.00048 0.00044 3.13888 D13 -3.13928 -0.00002 0.00005 0.00025 0.00030 -3.13898 D14 1.05083 0.00003 -0.00001 0.00092 0.00091 1.05173 D15 -1.04225 0.00008 -0.00007 0.00161 0.00154 -1.04071 D16 -1.04893 -0.00005 0.00006 -0.00031 -0.00025 -1.04919 D17 3.14117 0.00000 0.00000 0.00035 0.00035 3.14153 D18 1.04810 0.00005 -0.00006 0.00104 0.00099 1.04909 D19 -3.11033 0.00005 -0.00074 0.00255 0.00181 -3.10852 D20 -1.02643 0.00013 -0.00071 0.00462 0.00391 -1.02252 D21 1.05746 0.00021 -0.00068 0.00669 0.00601 1.06347 D22 -1.05805 -0.00021 0.00068 -0.00591 -0.00523 -1.06328 D23 1.02584 -0.00013 0.00071 -0.00383 -0.00312 1.02272 D24 3.10974 -0.00005 0.00074 -0.00177 -0.00103 3.10871 D25 1.05741 -0.00008 -0.00003 -0.00167 -0.00169 1.05572 D26 3.14131 0.00000 0.00000 0.00041 0.00041 -3.14147 D27 -1.05798 0.00008 0.00003 0.00247 0.00250 -1.05548 D28 1.04261 0.00009 -0.00010 -0.00315 -0.00326 1.03935 D29 -1.05168 -0.00001 0.00002 -0.00617 -0.00615 -1.05784 D30 -3.11920 -0.00018 -0.00015 -0.00821 -0.00836 -3.12756 D31 3.13078 0.00016 -0.00004 -0.00230 -0.00235 3.12843 D32 1.03648 0.00005 0.00008 -0.00532 -0.00524 1.03124 D33 -1.03104 -0.00011 -0.00009 -0.00736 -0.00745 -1.03848 D34 -1.05114 0.00008 -0.00009 -0.00334 -0.00343 -1.05457 D35 3.13776 -0.00002 0.00003 -0.00636 -0.00633 3.13143 D36 1.07024 -0.00019 -0.00014 -0.00840 -0.00853 1.06170 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.016839 0.001800 NO RMS Displacement 0.004735 0.001200 NO Predicted change in Energy=-1.779879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064191 1.242222 1.247319 2 1 0 1.026296 1.234194 1.236532 3 1 0 -0.431735 2.267512 1.210137 4 1 0 -0.436949 0.739711 2.139624 5 6 0 -0.048421 1.191243 -1.223724 6 1 0 1.041852 1.177636 -1.206266 7 1 0 -0.419621 0.660827 -2.101250 8 1 0 -0.407397 2.220149 -1.231679 9 6 0 -0.062465 -0.926548 0.021957 10 1 0 -0.421015 -1.407501 -0.892583 11 1 0 1.030498 -0.894335 -0.003558 12 6 0 -2.084746 0.527817 0.010043 13 1 0 -2.415231 1.566213 -0.004186 14 1 0 -2.435669 0.010362 -0.883510 15 1 0 -2.452120 0.026999 0.905529 16 7 0 -0.570798 0.511262 0.021959 17 6 0 -0.521335 -1.662588 1.195954 18 7 0 -0.896198 -2.229868 2.135435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090570 0.000000 3 H 1.089812 1.787260 0.000000 4 H 1.089805 1.789183 1.788337 0.000000 5 C 2.471619 2.685092 2.688674 3.415691 0.000000 6 H 2.692133 2.443503 3.032869 3.684238 1.090497 7 H 3.417202 3.682420 3.680608 4.241643 1.090497 8 H 2.686924 3.019875 2.442397 3.682153 1.089759 9 C 2.491000 2.707287 3.427850 2.720509 2.457022 10 H 3.424549 3.688685 4.234060 3.715515 2.646120 11 H 2.707012 2.463428 3.688964 3.068670 2.646225 12 C 2.474645 3.417869 2.683134 2.700972 2.471626 13 H 2.683025 3.673381 2.429127 3.031935 2.688804 14 H 3.417868 4.239994 3.673395 3.696778 2.684992 15 H 2.701073 3.696791 3.032267 2.468170 3.415693 16 N 1.514088 2.132728 2.124975 2.134153 1.512276 17 C 2.941010 3.284533 3.931147 2.582377 3.771318 18 N 3.679184 4.062479 4.615011 3.004884 4.868950 6 7 8 9 10 6 H 0.000000 7 H 1.789970 0.000000 8 H 1.785441 1.785438 0.000000 9 C 2.675002 2.674945 3.404744 0.000000 10 H 2.986856 2.395591 3.643489 1.093735 0.000000 11 H 2.395767 2.986919 3.643601 1.093735 1.777806 12 C 3.417204 2.692191 2.686887 2.490971 2.707062 13 H 3.680681 3.033127 2.442492 3.427835 3.689054 14 H 3.682370 2.443449 3.019647 2.707354 2.463584 15 H 4.241637 3.684225 3.682181 2.720368 3.068613 16 N 2.133830 2.133833 2.125700 1.525025 2.130838 17 C 4.034983 4.034868 4.580614 1.459653 2.106448 18 N 5.151125 5.150995 5.601699 2.619264 3.173481 11 12 13 14 15 11 H 0.000000 12 C 3.424535 0.000000 13 H 4.234069 1.089812 0.000000 14 H 3.688781 1.090570 1.787260 0.000000 15 H 3.715363 1.089807 1.788330 1.789192 0.000000 16 N 2.130845 1.514085 2.124980 2.132725 2.134147 17 C 2.106473 2.940835 3.930946 3.284449 2.582050 18 N 3.173499 3.678962 4.614724 4.062343 3.004498 16 17 18 16 N 0.000000 17 C 2.471100 0.000000 18 N 3.476559 1.159721 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585712 -0.887347 -1.237218 2 1 0 0.658624 -0.251124 -2.119968 3 1 0 1.415879 -1.593031 -1.214347 4 1 0 -0.364119 -1.421654 -1.233948 5 6 0 1.975359 0.739619 0.000022 6 1 0 2.027376 1.360344 -0.895063 7 1 0 2.027175 1.360652 0.894906 8 1 0 2.792126 0.018187 0.000241 9 6 0 -0.467741 1.000809 -0.000211 10 1 0 -0.353453 1.627908 0.888575 11 1 0 -0.353433 1.627574 -0.889230 12 6 0 0.585474 -0.887028 1.237427 13 1 0 1.415498 -1.592887 1.214780 14 1 0 0.658460 -0.250604 2.120026 15 1 0 -0.364461 -1.421156 1.234222 16 7 0 0.666740 -0.018335 0.000002 17 6 0 -1.776175 0.353825 -0.000075 18 7 0 -2.806090 -0.179305 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777150 1.7563486 1.7396621 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9156632223 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of functional groups\JLS_N(CH3)3(CH2CN)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.000056 0.001105 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762200 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042361 -0.000014864 -0.000039685 2 1 -0.000074176 0.000003040 0.000018691 3 1 0.000038889 -0.000057887 0.000019868 4 1 0.000025759 0.000093960 -0.000050789 5 6 -0.000051380 -0.000128949 0.000158137 6 1 -0.000081300 0.000006642 0.000025918 7 1 0.000002791 0.000036620 0.000077992 8 1 -0.000000396 -0.000048257 0.000029339 9 6 0.000320640 -0.000361669 -0.000318211 10 1 0.000071077 0.000018895 0.000096845 11 1 -0.000112159 -0.000046575 -0.000013846 12 6 0.000022549 -0.000016342 -0.000049187 13 1 -0.000001151 -0.000071831 -0.000007032 14 1 0.000007600 0.000030874 0.000069646 15 1 -0.000011911 0.000082098 -0.000075649 16 7 -0.000168116 0.000621302 -0.000086960 17 6 -0.000099036 -0.000317399 0.000355712 18 7 0.000067957 0.000170343 -0.000210791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621302 RMS 0.000150152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587901 RMS 0.000092118 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-05 DEPred=-1.78D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.2241D-02 Trust test= 9.91D-01 RLast= 3.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00245 0.04698 Eigenvalues --- 0.04823 0.04899 0.05044 0.05168 0.05362 Eigenvalues --- 0.05518 0.05815 0.05817 0.05859 0.05869 Eigenvalues --- 0.05895 0.05914 0.14255 0.14515 0.15671 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16615 Eigenvalues --- 0.23720 0.25443 0.28176 0.28519 0.28728 Eigenvalues --- 0.33710 0.37106 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37295 0.37624 1.36324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39666102D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98216 0.01784 Iteration 1 RMS(Cart)= 0.00216824 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 -0.00007 0.00001 -0.00027 -0.00026 2.06062 R2 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R3 2.05943 -0.00009 0.00001 -0.00029 -0.00029 2.05915 R4 2.86121 -0.00002 0.00005 -0.00042 -0.00037 2.86084 R5 2.06074 -0.00008 0.00001 -0.00029 -0.00027 2.06047 R6 2.06074 -0.00008 0.00001 -0.00029 -0.00027 2.06047 R7 2.05935 -0.00005 0.00001 -0.00017 -0.00016 2.05918 R8 2.85779 -0.00035 0.00006 -0.00155 -0.00149 2.85630 R9 2.06686 -0.00011 0.00000 -0.00025 -0.00026 2.06660 R10 2.06686 -0.00011 0.00000 -0.00025 -0.00026 2.06660 R11 2.88188 0.00059 -0.00002 0.00218 0.00215 2.88403 R12 2.75834 0.00020 0.00001 0.00058 0.00059 2.75894 R13 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R14 2.06088 -0.00007 0.00001 -0.00027 -0.00026 2.06062 R15 2.05944 -0.00010 0.00001 -0.00030 -0.00029 2.05915 R16 2.86121 -0.00002 0.00005 -0.00041 -0.00036 2.86085 R17 2.19156 -0.00028 0.00001 -0.00024 -0.00023 2.19132 A1 1.92178 -0.00002 0.00000 -0.00020 -0.00020 1.92158 A2 1.92487 -0.00002 0.00001 -0.00012 -0.00011 1.92476 A3 1.89971 0.00001 -0.00001 0.00015 0.00014 1.89985 A4 1.92451 -0.00004 0.00000 -0.00034 -0.00033 1.92418 A5 1.88992 0.00002 -0.00003 0.00024 0.00021 1.89013 A6 1.90243 0.00006 0.00002 0.00029 0.00031 1.90274 A7 1.92531 0.00003 -0.00001 0.00039 0.00038 1.92570 A8 1.91903 0.00002 0.00001 0.00002 0.00003 1.91906 A9 1.90345 -0.00002 -0.00001 -0.00003 -0.00004 1.90341 A10 1.91903 0.00002 0.00001 0.00002 0.00003 1.91906 A11 1.90346 -0.00002 -0.00001 -0.00004 -0.00004 1.90342 A12 1.89311 -0.00004 0.00001 -0.00038 -0.00038 1.89273 A13 1.89762 -0.00005 0.00009 -0.00102 -0.00093 1.89669 A14 1.88107 0.00005 0.00001 0.00018 0.00019 1.88126 A15 1.92594 -0.00003 -0.00009 0.00046 0.00037 1.92632 A16 1.88107 0.00005 0.00001 0.00016 0.00018 1.88125 A17 1.92598 -0.00004 -0.00009 0.00041 0.00032 1.92630 A18 1.95048 0.00003 0.00006 -0.00022 -0.00016 1.95032 A19 1.92178 -0.00002 0.00000 -0.00021 -0.00020 1.92157 A20 1.92449 -0.00004 0.00000 -0.00033 -0.00032 1.92417 A21 1.88993 0.00002 -0.00003 0.00023 0.00020 1.89013 A22 1.92488 -0.00003 0.00001 -0.00013 -0.00012 1.92476 A23 1.89971 0.00001 -0.00001 0.00015 0.00014 1.89984 A24 1.90242 0.00006 0.00002 0.00030 0.00032 1.90274 A25 1.91132 -0.00003 -0.00003 -0.00033 -0.00037 1.91096 A26 1.92158 0.00002 0.00004 0.00018 0.00022 1.92180 A27 1.91310 0.00003 0.00002 0.00041 0.00042 1.91352 A28 1.88471 -0.00001 -0.00004 -0.00015 -0.00018 1.88453 A29 1.91133 -0.00003 -0.00003 -0.00034 -0.00038 1.91096 A30 1.92155 0.00002 0.00004 0.00023 0.00027 1.92182 A31 3.12546 -0.00008 -0.00004 -0.00135 -0.00140 3.12406 A32 3.13250 -0.00005 -0.00003 -0.00077 -0.00079 3.13171 D1 -1.03147 -0.00001 -0.00010 -0.00376 -0.00386 -1.03533 D2 1.03826 -0.00003 -0.00014 -0.00404 -0.00418 1.03409 D3 -3.12867 0.00003 -0.00004 -0.00339 -0.00343 -3.13210 D4 1.05760 -0.00002 -0.00011 -0.00379 -0.00390 1.05370 D5 3.12733 -0.00004 -0.00015 -0.00406 -0.00421 3.12312 D6 -1.03960 0.00002 -0.00006 -0.00341 -0.00347 -1.04307 D7 -3.13165 -0.00002 -0.00011 -0.00388 -0.00400 -3.13565 D8 -1.06191 -0.00004 -0.00015 -0.00416 -0.00431 -1.06623 D9 1.05434 0.00001 -0.00006 -0.00350 -0.00357 1.05077 D10 1.04061 -0.00001 0.00001 -0.00018 -0.00016 1.04045 D11 -1.05186 -0.00001 0.00000 -0.00011 -0.00011 -1.05197 D12 3.13888 -0.00001 -0.00001 -0.00010 -0.00010 3.13878 D13 -3.13898 0.00001 -0.00001 0.00026 0.00026 -3.13872 D14 1.05173 0.00001 -0.00002 0.00033 0.00031 1.05205 D15 -1.04071 0.00001 -0.00003 0.00034 0.00031 -1.04039 D16 -1.04919 0.00000 0.00000 0.00004 0.00005 -1.04914 D17 3.14153 0.00000 -0.00001 0.00011 0.00011 -3.14155 D18 1.04909 0.00000 -0.00002 0.00012 0.00011 1.04919 D19 -3.10852 0.00004 -0.00003 0.00058 0.00055 -3.10797 D20 -1.02252 0.00001 -0.00007 0.00019 0.00012 -1.02240 D21 1.06347 -0.00003 -0.00011 -0.00019 -0.00029 1.06318 D22 -1.06328 0.00002 0.00009 -0.00045 -0.00035 -1.06363 D23 1.02272 -0.00001 0.00006 -0.00084 -0.00078 1.02194 D24 3.10871 -0.00004 0.00002 -0.00121 -0.00119 3.10752 D25 1.05572 0.00003 0.00003 0.00002 0.00006 1.05577 D26 -3.14147 0.00000 -0.00001 -0.00037 -0.00037 3.14134 D27 -1.05548 -0.00003 -0.00004 -0.00074 -0.00078 -1.05626 D28 1.03935 -0.00002 0.00006 0.00376 0.00382 1.04317 D29 -1.05784 0.00002 0.00011 0.00413 0.00424 -1.05360 D30 -3.12756 0.00004 0.00015 0.00438 0.00453 -3.12303 D31 3.12843 -0.00002 0.00004 0.00373 0.00377 3.13220 D32 1.03124 0.00001 0.00009 0.00410 0.00419 1.03543 D33 -1.03848 0.00003 0.00013 0.00435 0.00448 -1.03400 D34 -1.05457 -0.00001 0.00006 0.00384 0.00390 -1.05067 D35 3.13143 0.00002 0.00011 0.00421 0.00432 3.13575 D36 1.06170 0.00004 0.00015 0.00446 0.00462 1.06632 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.008121 0.001800 NO RMS Displacement 0.002168 0.001200 NO Predicted change in Energy=-1.796514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064199 1.242197 1.247251 2 1 0 1.026140 1.230998 1.238306 3 1 0 -0.428457 2.268472 1.208500 4 1 0 -0.439739 0.742202 2.139618 5 6 0 -0.049118 1.191674 -1.222682 6 1 0 1.041013 1.178361 -1.205212 7 1 0 -0.420498 0.661778 -2.100267 8 1 0 -0.408383 2.220394 -1.229778 9 6 0 -0.061862 -0.927308 0.021227 10 1 0 -0.420133 -1.407935 -0.893429 11 1 0 1.030938 -0.894956 -0.005207 12 6 0 -2.084759 0.527943 0.009791 13 1 0 -2.415406 1.566097 -0.008484 14 1 0 -2.435588 0.007209 -0.881725 15 1 0 -2.452613 0.030764 0.906919 16 7 0 -0.571003 0.511424 0.022102 17 6 0 -0.520175 -1.663964 1.195445 18 7 0 -0.895404 -2.230040 2.135356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090433 0.000000 3 H 1.089690 1.786923 0.000000 4 H 1.089654 1.788879 1.787906 0.000000 5 C 2.470496 2.685924 2.685896 3.414626 0.000000 6 H 2.690751 2.444130 3.028810 3.683850 1.090352 7 H 3.416096 3.682776 3.678242 4.240691 1.090352 8 H 2.685331 3.021291 2.438835 3.679519 1.089673 9 C 2.491966 2.706162 3.428851 2.723533 2.457144 10 H 3.425260 3.687813 4.234873 3.717909 2.646512 11 H 2.708394 2.462930 3.689200 3.073020 2.646279 12 C 2.474698 3.417781 2.685085 2.699659 2.470498 13 H 2.685136 3.675733 2.433587 3.032557 2.685849 14 H 3.417780 4.239782 3.675721 3.694880 2.685972 15 H 2.699615 3.694876 3.032408 2.465229 3.414631 16 N 1.513893 2.132558 2.124872 2.134096 1.511486 17 C 2.942172 3.282337 3.933527 2.586033 3.771459 18 N 3.679139 4.059041 4.616677 3.006970 4.868340 6 7 8 9 10 6 H 0.000000 7 H 1.789970 0.000000 8 H 1.785269 1.785268 0.000000 9 C 2.674757 2.674799 3.404867 0.000000 10 H 2.986818 2.395865 3.643905 1.093598 0.000000 11 H 2.395570 2.986530 3.643710 1.093598 1.776990 12 C 3.416097 2.690728 2.685359 2.491987 2.708212 13 H 3.678223 3.028697 2.438812 3.428866 3.689053 14 H 3.682797 2.444155 3.021404 2.706146 2.462688 15 H 4.240696 3.683862 3.679515 2.723609 3.072798 16 N 2.133002 2.133004 2.124671 1.526163 2.131877 17 C 4.034758 4.034939 4.580660 1.459966 2.106883 18 N 5.150368 5.150596 5.600685 2.619435 3.174157 11 12 13 14 15 11 H 0.000000 12 C 3.425264 0.000000 13 H 4.234864 1.089690 0.000000 14 H 3.687681 1.090433 1.786921 0.000000 15 H 3.718072 1.089653 1.787902 1.788880 0.000000 16 N 2.131869 1.513896 2.124875 2.132560 2.134103 17 C 2.106868 2.942474 3.933782 3.282722 2.586440 18 N 3.174154 3.679546 4.617045 4.059584 3.007522 16 17 18 16 N 0.000000 17 C 2.472171 0.000000 18 N 3.476593 1.159599 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586264 -0.886794 -1.237387 2 1 0 0.654894 -0.250005 -2.119902 3 1 0 1.418888 -1.589465 -1.216988 4 1 0 -0.361343 -1.424719 -1.232549 5 6 0 1.974593 0.739612 -0.000176 6 1 0 2.026215 1.360323 -0.895119 7 1 0 2.026546 1.360171 0.894852 8 1 0 2.791232 0.018164 -0.000387 9 6 0 -0.468558 1.001468 0.000235 10 1 0 -0.354234 1.628541 0.888867 11 1 0 -0.354238 1.628930 -0.888123 12 6 0 0.586683 -0.886946 1.237311 13 1 0 1.419362 -1.589543 1.216599 14 1 0 0.655510 -0.250251 2.119879 15 1 0 -0.360876 -1.424955 1.232680 16 7 0 0.666874 -0.018320 0.000000 17 6 0 -1.777100 0.353997 0.000079 18 7 0 -2.805910 -0.180997 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770391 1.7562098 1.7394577 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059663985 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of functional groups\JLS_N(CH3)3(CH2CN)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000055 -0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763553 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017426 -0.000065893 0.000037893 2 1 0.000017836 0.000006386 -0.000002408 3 1 -0.000025708 0.000017758 -0.000010227 4 1 0.000009660 0.000001926 0.000017945 5 6 0.000010474 -0.000036101 0.000001843 6 1 0.000018007 0.000016146 -0.000030573 7 1 0.000011583 0.000012759 -0.000034842 8 1 0.000012166 0.000019728 -0.000031740 9 6 0.000098027 -0.000151394 -0.000070417 10 1 -0.000061147 0.000031714 0.000047154 11 1 -0.000032468 0.000041882 0.000064941 12 6 -0.000002777 -0.000077132 0.000024354 13 1 0.000008778 0.000029667 0.000011638 14 1 -0.000006962 -0.000002004 -0.000017652 15 1 -0.000017851 -0.000010445 0.000001961 16 7 -0.000057945 0.000102205 0.000038111 17 6 0.000008091 0.000073109 -0.000067075 18 7 -0.000007188 -0.000010313 0.000019093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151394 RMS 0.000042935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102305 RMS 0.000026571 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-06 DEPred=-1.80D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3138D-02 Trust test= 7.53D-01 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00277 0.04547 Eigenvalues --- 0.04819 0.04902 0.05044 0.05305 0.05516 Eigenvalues --- 0.05745 0.05814 0.05841 0.05872 0.05893 Eigenvalues --- 0.05907 0.05946 0.14257 0.14366 0.15077 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.16320 0.16762 Eigenvalues --- 0.21985 0.25849 0.28473 0.28520 0.30633 Eigenvalues --- 0.33690 0.36689 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37259 0.38095 1.36233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.41261744D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81252 0.19266 -0.00517 Iteration 1 RMS(Cart)= 0.00089141 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00002 0.00004 -0.00002 0.00002 2.06064 R2 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R3 2.05915 0.00001 0.00005 -0.00005 0.00000 2.05915 R4 2.86084 0.00002 0.00005 0.00001 0.00006 2.86091 R5 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R6 2.06047 0.00002 0.00005 -0.00002 0.00002 2.06049 R7 2.05918 0.00001 0.00003 -0.00001 0.00002 2.05921 R8 2.85630 0.00010 0.00026 -0.00007 0.00019 2.85649 R9 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R10 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R11 2.88403 0.00002 -0.00040 0.00060 0.00021 2.88424 R12 2.75894 -0.00007 -0.00011 -0.00002 -0.00013 2.75880 R13 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R14 2.06062 0.00002 0.00004 -0.00002 0.00002 2.06064 R15 2.05915 0.00001 0.00005 -0.00005 0.00001 2.05915 R16 2.86085 0.00002 0.00005 0.00000 0.00005 2.86090 R17 2.19132 0.00002 0.00004 -0.00004 0.00000 2.19132 A1 1.92158 0.00001 0.00004 -0.00003 0.00000 1.92158 A2 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A3 1.89985 0.00000 -0.00002 0.00005 0.00003 1.89987 A4 1.92418 0.00000 0.00006 -0.00010 -0.00004 1.92414 A5 1.89013 -0.00003 -0.00003 -0.00015 -0.00018 1.88995 A6 1.90274 0.00003 -0.00006 0.00026 0.00020 1.90293 A7 1.92570 -0.00004 -0.00007 -0.00010 -0.00017 1.92553 A8 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91889 A9 1.90341 0.00004 0.00001 0.00016 0.00017 1.90358 A10 1.91906 -0.00004 -0.00001 -0.00016 -0.00016 1.91889 A11 1.90342 0.00004 0.00001 0.00015 0.00016 1.90358 A12 1.89273 0.00004 0.00007 0.00011 0.00018 1.89291 A13 1.89669 0.00008 0.00015 0.00055 0.00069 1.89738 A14 1.88126 -0.00003 -0.00004 -0.00007 -0.00012 1.88114 A15 1.92632 0.00003 -0.00004 -0.00003 -0.00008 1.92624 A16 1.88125 -0.00003 -0.00004 -0.00006 -0.00010 1.88116 A17 1.92630 0.00003 -0.00003 0.00000 -0.00004 1.92626 A18 1.95032 -0.00007 0.00001 -0.00035 -0.00034 1.94998 A19 1.92157 0.00001 0.00004 -0.00003 0.00001 1.92158 A20 1.92417 0.00000 0.00006 -0.00009 -0.00003 1.92414 A21 1.89013 -0.00003 -0.00003 -0.00015 -0.00018 1.88995 A22 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A23 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A24 1.90274 0.00003 -0.00007 0.00025 0.00018 1.90292 A25 1.91096 0.00001 0.00008 0.00009 0.00017 1.91112 A26 1.92180 -0.00001 -0.00005 -0.00010 -0.00016 1.92164 A27 1.91352 0.00001 -0.00008 0.00022 0.00014 1.91366 A28 1.88453 0.00000 0.00005 -0.00016 -0.00012 1.88441 A29 1.91096 0.00001 0.00008 0.00009 0.00017 1.91113 A30 1.92182 -0.00002 -0.00006 -0.00014 -0.00020 1.92162 A31 3.12406 0.00000 0.00027 -0.00049 -0.00021 3.12385 A32 3.13171 0.00000 0.00016 -0.00025 -0.00009 3.13162 D1 -1.03533 0.00002 0.00075 0.00092 0.00167 -1.03367 D2 1.03409 0.00002 0.00082 0.00071 0.00154 1.03562 D3 -3.13210 -0.00001 0.00066 0.00062 0.00128 -3.13082 D4 1.05370 0.00001 0.00076 0.00082 0.00158 1.05528 D5 3.12312 0.00001 0.00083 0.00061 0.00145 3.12457 D6 -1.04307 -0.00001 0.00067 0.00052 0.00119 -1.04188 D7 -3.13565 0.00001 0.00078 0.00076 0.00154 -3.13411 D8 -1.06623 0.00001 0.00085 0.00055 0.00140 -1.06482 D9 1.05077 -0.00002 0.00069 0.00046 0.00114 1.05192 D10 1.04045 -0.00001 0.00003 -0.00028 -0.00025 1.04020 D11 -1.05197 0.00000 0.00002 -0.00011 -0.00009 -1.05206 D12 3.13878 0.00001 0.00002 0.00010 0.00012 3.13890 D13 -3.13872 -0.00001 -0.00005 -0.00021 -0.00025 -3.13898 D14 1.05205 0.00000 -0.00005 -0.00004 -0.00009 1.05196 D15 -1.04039 0.00001 -0.00005 0.00017 0.00012 -1.04027 D16 -1.04914 -0.00001 -0.00001 -0.00024 -0.00025 -1.04939 D17 -3.14155 0.00000 -0.00002 -0.00007 -0.00009 3.14154 D18 1.04919 0.00001 -0.00001 0.00014 0.00012 1.04931 D19 -3.10797 -0.00003 -0.00009 0.00016 0.00007 -3.10790 D20 -1.02240 -0.00003 0.00000 0.00011 0.00011 -1.02229 D21 1.06318 -0.00002 0.00009 0.00004 0.00013 1.06331 D22 -1.06363 0.00002 0.00004 0.00074 0.00078 -1.06286 D23 1.02194 0.00003 0.00013 0.00069 0.00082 1.02275 D24 3.10752 0.00003 0.00022 0.00062 0.00083 3.10835 D25 1.05577 0.00000 -0.00002 0.00047 0.00045 1.05623 D26 3.14134 0.00000 0.00007 0.00042 0.00050 -3.14135 D27 -1.05626 0.00001 0.00016 0.00035 0.00051 -1.05575 D28 1.04317 0.00001 -0.00073 -0.00064 -0.00137 1.04180 D29 -1.05360 -0.00002 -0.00083 -0.00093 -0.00176 -1.05536 D30 -3.12303 -0.00001 -0.00089 -0.00071 -0.00160 -3.12463 D31 3.13220 0.00001 -0.00072 -0.00073 -0.00145 3.13075 D32 1.03543 -0.00002 -0.00081 -0.00103 -0.00184 1.03360 D33 -1.03400 -0.00001 -0.00088 -0.00080 -0.00168 -1.03568 D34 -1.05067 0.00001 -0.00075 -0.00058 -0.00132 -1.05199 D35 3.13575 -0.00001 -0.00084 -0.00087 -0.00172 3.13404 D36 1.06632 -0.00001 -0.00091 -0.00065 -0.00156 1.06476 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-2.333957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063983 1.242191 1.247265 2 1 0 1.026374 1.232287 1.237444 3 1 0 -0.429499 2.268067 1.209169 4 1 0 -0.438216 0.741477 2.139780 5 6 0 -0.049040 1.191532 -1.222922 6 1 0 1.041107 1.178336 -1.205606 7 1 0 -0.420322 0.661543 -2.100507 8 1 0 -0.408242 2.220284 -1.230412 9 6 0 -0.061759 -0.927336 0.021317 10 1 0 -0.420036 -1.407887 -0.893315 11 1 0 1.031004 -0.894870 -0.004349 12 6 0 -2.084734 0.527700 0.009914 13 1 0 -2.415429 1.565889 -0.006779 14 1 0 -2.435545 0.008297 -0.882400 15 1 0 -2.452603 0.029166 0.906289 16 7 0 -0.570946 0.511495 0.022093 17 6 0 -0.520751 -1.663639 1.195402 18 7 0 -0.896625 -2.229224 2.135349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090446 0.000000 3 H 1.089713 1.786954 0.000000 4 H 1.089655 1.788890 1.787901 0.000000 5 C 2.470751 2.685438 2.686772 3.414933 0.000000 6 H 2.691073 2.443691 3.030072 3.683863 1.090364 7 H 3.416388 3.682471 3.678989 4.241078 1.090364 8 H 2.685901 3.020692 2.440142 3.680484 1.089685 9 C 2.491947 2.706838 3.428823 2.722966 2.457213 10 H 3.425167 3.688192 4.234757 3.717494 2.646367 11 H 2.707871 2.463102 3.689155 3.071404 2.646600 12 C 2.474867 3.417933 2.684565 2.700565 2.470751 13 H 2.684531 3.674968 2.432180 3.032613 2.686809 14 H 3.417934 4.239902 3.674974 3.696004 2.685406 15 H 2.700592 3.696004 3.032715 2.467112 3.414930 16 N 1.513926 2.132616 2.124782 2.134269 1.511588 17 C 2.941968 3.283558 3.932789 2.585197 3.771314 18 N 3.678683 4.060322 4.615370 3.005864 4.868055 6 7 8 9 10 6 H 0.000000 7 H 1.789887 0.000000 8 H 1.785184 1.785184 0.000000 9 C 2.674978 2.674928 3.405053 0.000000 10 H 2.986806 2.395799 3.643816 1.093546 0.000000 11 H 2.396102 2.987080 3.644015 1.093546 1.777348 12 C 3.416387 2.691108 2.685866 2.491925 2.708051 13 H 3.678998 3.030180 2.440146 3.428808 3.689293 14 H 3.682467 2.443694 3.020588 2.706839 2.463326 15 H 4.241073 3.683869 3.680475 2.722905 3.071649 16 N 2.133223 2.133222 2.124900 1.526273 2.131848 17 C 4.034980 4.034796 4.580622 1.459895 2.106726 18 N 5.150558 5.150327 5.600445 2.619360 3.174041 11 12 13 14 15 11 H 0.000000 12 C 3.425162 0.000000 13 H 4.234766 1.089713 0.000000 14 H 3.688312 1.090446 1.786955 0.000000 15 H 3.717341 1.089656 1.787901 1.788891 0.000000 16 N 2.131856 1.513923 2.124781 2.132614 2.134262 17 C 2.106740 2.941665 3.932544 3.283149 2.584808 18 N 3.174045 3.678275 4.615015 4.059751 3.005326 16 17 18 16 N 0.000000 17 C 2.471919 0.000000 18 N 3.476127 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766416 1.7564951 1.7397646 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9095632132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of functional groups\JLS_N(CH3)3(CH2CN)_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000072 0.000120 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763812 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001891 -0.000009144 -0.000002449 2 1 0.000008005 -0.000001236 -0.000005065 3 1 -0.000005422 0.000011746 -0.000000723 4 1 -0.000008743 -0.000006684 0.000003605 5 6 -0.000004425 -0.000006287 0.000011844 6 1 0.000010402 0.000000920 -0.000002745 7 1 -0.000001914 -0.000002304 -0.000009759 8 1 -0.000000981 0.000014142 -0.000005697 9 6 0.000040360 -0.000068049 -0.000028843 10 1 -0.000022320 0.000013217 0.000009099 11 1 -0.000006425 0.000018757 0.000018289 12 6 0.000002566 -0.000003920 -0.000000118 13 1 -0.000002868 0.000012649 -0.000000343 14 1 0.000001858 -0.000004001 -0.000008766 15 1 0.000002270 -0.000000781 0.000008940 16 7 -0.000018054 0.000024459 0.000012781 17 6 0.000010247 0.000025132 -0.000020102 18 7 -0.000006447 -0.000018615 0.000020055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068049 RMS 0.000015579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032356 RMS 0.000008366 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.59D-07 DEPred=-2.33D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00309 0.04629 Eigenvalues --- 0.04866 0.04922 0.05045 0.05266 0.05425 Eigenvalues --- 0.05588 0.05785 0.05813 0.05840 0.05870 Eigenvalues --- 0.05894 0.05912 0.13321 0.14295 0.14558 Eigenvalues --- 0.15911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16192 0.17071 Eigenvalues --- 0.21820 0.25905 0.28452 0.28524 0.30551 Eigenvalues --- 0.33388 0.36639 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37247 Eigenvalues --- 0.37253 0.37859 1.36688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40808802D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06556 -0.06296 -0.00918 0.00658 Iteration 1 RMS(Cart)= 0.00036354 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R2 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R3 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R4 2.86091 -0.00001 0.00002 -0.00006 -0.00003 2.86087 R5 2.06049 0.00001 0.00001 0.00002 0.00003 2.06052 R6 2.06049 0.00001 0.00001 0.00002 0.00002 2.06051 R7 2.05921 0.00001 0.00000 0.00003 0.00004 2.05924 R8 2.85649 0.00001 0.00003 0.00000 0.00003 2.85652 R9 2.06650 -0.00001 -0.00001 -0.00003 -0.00003 2.06647 R10 2.06650 -0.00001 -0.00001 -0.00003 -0.00003 2.06647 R11 2.88424 0.00003 0.00001 0.00017 0.00018 2.88442 R12 2.75880 0.00000 0.00000 -0.00001 -0.00002 2.75879 R13 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R14 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 R15 2.05915 0.00001 0.00000 0.00001 0.00001 2.05917 R16 2.86090 0.00000 0.00002 -0.00004 -0.00002 2.86088 R17 2.19132 0.00003 0.00000 0.00001 0.00002 2.19134 A1 1.92158 0.00000 0.00000 0.00002 0.00002 1.92160 A2 1.92476 0.00001 0.00000 0.00005 0.00005 1.92481 A3 1.89987 -0.00001 0.00000 -0.00002 -0.00002 1.89985 A4 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A5 1.88995 0.00000 -0.00002 0.00001 -0.00001 1.88993 A6 1.90293 -0.00001 0.00002 -0.00005 -0.00003 1.90290 A7 1.92553 0.00000 -0.00001 -0.00004 -0.00005 1.92548 A8 1.91889 -0.00001 -0.00001 -0.00004 -0.00005 1.91884 A9 1.90358 0.00000 0.00001 0.00002 0.00003 1.90361 A10 1.91889 -0.00001 -0.00001 -0.00004 -0.00005 1.91884 A11 1.90358 0.00000 0.00001 0.00002 0.00003 1.90361 A12 1.89291 0.00001 0.00001 0.00008 0.00009 1.89300 A13 1.89738 0.00003 0.00008 0.00026 0.00034 1.89772 A14 1.88114 -0.00002 0.00000 -0.00013 -0.00013 1.88102 A15 1.92624 0.00001 -0.00004 0.00007 0.00003 1.92627 A16 1.88116 -0.00002 0.00000 -0.00015 -0.00016 1.88100 A17 1.92626 0.00000 -0.00003 0.00001 -0.00002 1.92624 A18 1.94998 0.00000 0.00000 -0.00006 -0.00007 1.94991 A19 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A20 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A21 1.88995 0.00000 -0.00002 0.00000 -0.00002 1.88993 A22 1.92476 0.00001 0.00000 0.00004 0.00005 1.92481 A23 1.89987 -0.00001 0.00000 -0.00003 -0.00003 1.89985 A24 1.90292 -0.00001 0.00002 -0.00003 -0.00001 1.90291 A25 1.91112 0.00000 0.00000 0.00003 0.00003 1.91115 A26 1.92164 0.00000 0.00001 -0.00004 -0.00004 1.92160 A27 1.91366 0.00000 0.00002 0.00000 0.00002 1.91367 A28 1.88441 0.00000 -0.00002 -0.00003 -0.00006 1.88436 A29 1.91113 0.00000 0.00000 0.00003 0.00002 1.91115 A30 1.92162 0.00001 0.00000 0.00002 0.00002 1.92164 A31 3.12385 0.00001 -0.00003 0.00023 0.00019 3.12404 A32 3.13162 0.00000 -0.00002 0.00009 0.00008 3.13169 D1 -1.03367 0.00000 0.00006 -0.00003 0.00003 -1.03363 D2 1.03562 0.00000 0.00004 -0.00008 -0.00004 1.03558 D3 -3.13082 0.00000 0.00006 -0.00009 -0.00003 -3.13085 D4 1.05528 0.00000 0.00005 -0.00002 0.00003 1.05531 D5 3.12457 0.00000 0.00003 -0.00007 -0.00004 3.12453 D6 -1.04188 0.00000 0.00005 -0.00007 -0.00003 -1.04190 D7 -3.13411 0.00000 0.00005 -0.00005 0.00000 -3.13411 D8 -1.06482 0.00000 0.00002 -0.00010 -0.00007 -1.06489 D9 1.05192 0.00000 0.00004 -0.00010 -0.00006 1.05186 D10 1.04020 0.00000 -0.00001 0.00010 0.00009 1.04029 D11 -1.05206 0.00000 0.00000 0.00016 0.00015 -1.05190 D12 3.13890 0.00000 0.00000 0.00014 0.00015 3.13905 D13 -3.13898 0.00000 -0.00002 0.00008 0.00007 -3.13891 D14 1.05196 0.00000 -0.00001 0.00014 0.00013 1.05208 D15 -1.04027 0.00000 0.00000 0.00012 0.00012 -1.04015 D16 -1.04939 0.00000 -0.00001 0.00010 0.00008 -1.04931 D17 3.14154 0.00000 -0.00001 0.00015 0.00014 -3.14150 D18 1.04931 0.00000 0.00000 0.00013 0.00013 1.04945 D19 -3.10790 -0.00001 -0.00001 -0.00071 -0.00072 -3.10862 D20 -1.02229 -0.00001 -0.00002 -0.00072 -0.00074 -1.02303 D21 1.06331 -0.00001 -0.00003 -0.00070 -0.00073 1.06258 D22 -1.06286 0.00000 0.00008 -0.00055 -0.00047 -1.06332 D23 1.02275 0.00001 0.00007 -0.00056 -0.00049 1.02227 D24 3.10835 0.00001 0.00006 -0.00053 -0.00048 3.10788 D25 1.05623 0.00000 0.00004 -0.00068 -0.00064 1.05559 D26 -3.14135 0.00000 0.00003 -0.00068 -0.00066 3.14118 D27 -1.05575 0.00000 0.00002 -0.00066 -0.00065 -1.05639 D28 1.04180 0.00000 -0.00006 0.00031 0.00025 1.04205 D29 -1.05536 0.00000 -0.00006 0.00025 0.00018 -1.05517 D30 -3.12463 0.00000 -0.00004 0.00026 0.00022 -3.12441 D31 3.13075 0.00000 -0.00007 0.00030 0.00024 3.13099 D32 1.03360 0.00000 -0.00008 0.00025 0.00017 1.03377 D33 -1.03568 0.00000 -0.00005 0.00026 0.00021 -1.03547 D34 -1.05199 0.00000 -0.00005 0.00032 0.00027 -1.05172 D35 3.13404 0.00000 -0.00006 0.00027 0.00021 3.13424 D36 1.06476 0.00000 -0.00003 0.00028 0.00025 1.06501 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.341812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5263 -DE/DX = 0.0 ! ! R12 R(9,17) 1.4599 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2805 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2449 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.2861 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.03 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3249 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9444 -DE/DX = 0.0 ! ! A9 A(6,5,16) 109.0672 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.9444 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0671 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.4558 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.7119 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.7817 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.3654 -DE/DX = 0.0 ! ! A16 A(11,9,16) 107.7822 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.3665 -DE/DX = 0.0 ! ! A18 A(16,9,17) 111.7255 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0984 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.2448 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.2862 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2806 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.8547 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0296 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.4993 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1021 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6444 -DE/DX = 0.0 ! ! A28 A(5,16,9) 107.9689 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.4995 -DE/DX = 0.0 ! ! A30 A(9,16,12) 110.1007 -DE/DX = 0.0 ! ! A31 L(9,17,18,4,-1) 178.9833 -DE/DX = 0.0 ! ! A32 L(9,17,18,4,-2) 179.4286 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.2247 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 59.3368 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -179.383 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.4632 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 179.0246 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -59.6952 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -179.5712 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -61.0098 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 60.2705 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.599 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.2784 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 179.8458 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.8501 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 60.2726 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -59.6032 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.1256 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -180.0029 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) 60.1213 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) -178.0696 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -58.5729 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) 60.9232 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -60.8972 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 58.5994 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) 178.0955 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) 60.5175 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) 180.0142 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) -60.4898 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 59.6908 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -60.4674 -DE/DX = 0.0 ! ! D30 D(13,12,16,9) -179.0281 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) 179.3789 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 59.2207 -DE/DX = 0.0 ! ! D33 D(14,12,16,9) -59.3401 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -60.2746 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) 179.5671 -DE/DX = 0.0 ! ! D36 D(15,12,16,9) 61.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063983 1.242191 1.247265 2 1 0 1.026374 1.232287 1.237444 3 1 0 -0.429499 2.268067 1.209169 4 1 0 -0.438216 0.741477 2.139780 5 6 0 -0.049040 1.191532 -1.222922 6 1 0 1.041107 1.178336 -1.205606 7 1 0 -0.420322 0.661543 -2.100507 8 1 0 -0.408242 2.220284 -1.230412 9 6 0 -0.061759 -0.927336 0.021317 10 1 0 -0.420036 -1.407887 -0.893315 11 1 0 1.031004 -0.894870 -0.004349 12 6 0 -2.084734 0.527700 0.009914 13 1 0 -2.415429 1.565889 -0.006779 14 1 0 -2.435545 0.008297 -0.882400 15 1 0 -2.452603 0.029166 0.906289 16 7 0 -0.570946 0.511495 0.022093 17 6 0 -0.520751 -1.663639 1.195402 18 7 0 -0.896625 -2.229224 2.135349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090446 0.000000 3 H 1.089713 1.786954 0.000000 4 H 1.089655 1.788890 1.787901 0.000000 5 C 2.470751 2.685438 2.686772 3.414933 0.000000 6 H 2.691073 2.443691 3.030072 3.683863 1.090364 7 H 3.416388 3.682471 3.678989 4.241078 1.090364 8 H 2.685901 3.020692 2.440142 3.680484 1.089685 9 C 2.491947 2.706838 3.428823 2.722966 2.457213 10 H 3.425167 3.688192 4.234757 3.717494 2.646367 11 H 2.707871 2.463102 3.689155 3.071404 2.646600 12 C 2.474867 3.417933 2.684565 2.700565 2.470751 13 H 2.684531 3.674968 2.432180 3.032613 2.686809 14 H 3.417934 4.239902 3.674974 3.696004 2.685406 15 H 2.700592 3.696004 3.032715 2.467112 3.414930 16 N 1.513926 2.132616 2.124782 2.134269 1.511588 17 C 2.941968 3.283558 3.932789 2.585197 3.771314 18 N 3.678683 4.060322 4.615370 3.005864 4.868055 6 7 8 9 10 6 H 0.000000 7 H 1.789887 0.000000 8 H 1.785184 1.785184 0.000000 9 C 2.674978 2.674928 3.405053 0.000000 10 H 2.986806 2.395799 3.643816 1.093546 0.000000 11 H 2.396102 2.987080 3.644015 1.093546 1.777348 12 C 3.416387 2.691108 2.685866 2.491925 2.708051 13 H 3.678998 3.030180 2.440146 3.428808 3.689293 14 H 3.682467 2.443694 3.020588 2.706839 2.463326 15 H 4.241073 3.683869 3.680475 2.722905 3.071649 16 N 2.133223 2.133222 2.124900 1.526273 2.131848 17 C 4.034980 4.034796 4.580622 1.459895 2.106726 18 N 5.150558 5.150327 5.600445 2.619360 3.174041 11 12 13 14 15 11 H 0.000000 12 C 3.425162 0.000000 13 H 4.234766 1.089713 0.000000 14 H 3.688312 1.090446 1.786955 0.000000 15 H 3.717341 1.089656 1.787901 1.788891 0.000000 16 N 2.131856 1.513923 2.124781 2.132614 2.134262 17 C 2.106740 2.941665 3.932544 3.283149 2.584808 18 N 3.174045 3.678275 4.615015 4.059751 3.005326 16 17 18 16 N 0.000000 17 C 2.471919 0.000000 18 N 3.476127 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766416 1.7564951 1.7397646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93739 -0.83534 -0.74402 -0.72369 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18181 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39370 0.41895 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.52000 0.52642 0.54753 0.57856 0.58817 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63653 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68194 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77623 0.77827 0.80148 Alpha virt. eigenvalues -- 0.81862 0.82385 0.99767 1.02748 1.09797 Alpha virt. eigenvalues -- 1.24653 1.25284 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37105 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55032 1.60008 1.60936 1.61380 1.63367 Alpha virt. eigenvalues -- 1.65754 1.66705 1.68694 1.68962 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82007 1.82653 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86807 1.89078 1.89093 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92031 1.94662 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16833 2.20410 2.21351 Alpha virt. eigenvalues -- 2.31456 2.38773 2.40795 2.43291 2.43653 Alpha virt. eigenvalues -- 2.45538 2.46560 2.47906 2.49435 2.53359 Alpha virt. eigenvalues -- 2.61616 2.65559 2.67046 2.67456 2.71159 Alpha virt. eigenvalues -- 2.71236 2.73178 2.76835 2.80025 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03132 3.03354 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21975 3.22348 3.23272 3.29899 Alpha virt. eigenvalues -- 3.31099 3.90482 3.97324 4.09729 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33554 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953240 0.388589 0.389957 0.387883 -0.043509 -0.002932 2 H 0.388589 0.497745 -0.022775 -0.021645 -0.002728 0.003107 3 H 0.389957 -0.022775 0.490770 -0.020524 -0.002941 -0.000404 4 H 0.387883 -0.021645 -0.020524 0.469165 0.003515 0.000025 5 C -0.043509 -0.002728 -0.002941 0.003515 4.926285 0.389362 6 H -0.002932 0.003107 -0.000404 0.000025 0.389362 0.495953 7 H 0.003738 0.000011 0.000032 -0.000174 0.389363 -0.023095 8 H -0.003011 -0.000379 0.002966 -0.000007 0.391936 -0.022245 9 C -0.042354 -0.001305 0.003877 -0.006124 -0.045880 -0.003096 10 H 0.003579 0.000015 -0.000144 0.000103 -0.002247 -0.000471 11 H -0.002920 0.003119 -0.000046 -0.000257 -0.002247 0.003454 12 C -0.044243 0.003663 -0.003286 -0.002683 -0.043510 0.003738 13 H -0.003286 0.000030 0.003275 -0.000363 -0.002941 0.000032 14 H 0.003663 -0.000188 0.000030 0.000029 -0.002727 0.000011 15 H -0.002682 0.000029 -0.000363 0.002659 0.003515 -0.000174 16 N 0.229823 -0.029741 -0.028146 -0.027981 0.234966 -0.028732 17 C -0.005725 -0.001202 0.000176 0.009683 0.004182 0.000126 18 N -0.001583 -0.000019 0.000025 0.002227 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003738 -0.003011 -0.042354 0.003579 -0.002920 -0.044243 2 H 0.000011 -0.000379 -0.001305 0.000015 0.003119 0.003663 3 H 0.000032 0.002966 0.003877 -0.000144 -0.000046 -0.003286 4 H -0.000174 -0.000007 -0.006124 0.000103 -0.000257 -0.002683 5 C 0.389363 0.391936 -0.045880 -0.002247 -0.002247 -0.043510 6 H -0.023095 -0.022245 -0.003096 -0.000471 0.003454 0.003738 7 H 0.495952 -0.022244 -0.003099 0.003456 -0.000470 -0.002932 8 H -0.022244 0.488267 0.003616 -0.000018 -0.000018 -0.003011 9 C -0.003099 0.003616 5.056418 0.386236 0.386231 -0.042359 10 H 0.003456 -0.000018 0.386236 0.471674 -0.020948 -0.002920 11 H -0.000470 -0.000018 0.386231 -0.020948 0.471669 0.003579 12 C -0.002932 -0.003011 -0.042359 -0.002920 0.003579 4.953261 13 H -0.000404 0.002966 0.003877 -0.000047 -0.000144 0.389953 14 H 0.003107 -0.000379 -0.001301 0.003117 0.000015 0.388590 15 H 0.000025 -0.000007 -0.006128 -0.000257 0.000103 0.387880 16 N -0.028732 -0.028046 0.221279 -0.031018 -0.031016 0.229824 17 C 0.000126 -0.000216 0.258850 -0.029253 -0.029246 -0.005728 18 N 0.000001 0.000000 -0.080167 -0.000374 -0.000373 -0.001586 13 14 15 16 17 18 1 C -0.003286 0.003663 -0.002682 0.229823 -0.005725 -0.001583 2 H 0.000030 -0.000188 0.000029 -0.029741 -0.001202 -0.000019 3 H 0.003275 0.000030 -0.000363 -0.028146 0.000176 0.000025 4 H -0.000363 0.000029 0.002659 -0.027981 0.009683 0.002227 5 C -0.002941 -0.002727 0.003515 0.234966 0.004182 -0.000043 6 H 0.000032 0.000011 -0.000174 -0.028732 0.000126 0.000001 7 H -0.000404 0.003107 0.000025 -0.028732 0.000126 0.000001 8 H 0.002966 -0.000379 -0.000007 -0.028046 -0.000216 0.000000 9 C 0.003877 -0.001301 -0.006128 0.221279 0.258850 -0.080167 10 H -0.000047 0.003117 -0.000257 -0.031018 -0.029253 -0.000374 11 H -0.000144 0.000015 0.000103 -0.031016 -0.029246 -0.000373 12 C 0.389953 0.388590 0.387880 0.229824 -0.005728 -0.001586 13 H 0.490776 -0.022775 -0.020522 -0.028146 0.000176 0.000025 14 H -0.022775 0.497743 -0.021644 -0.029743 -0.001204 -0.000019 15 H -0.020522 -0.021644 0.469156 -0.027981 0.009690 0.002230 16 N -0.028146 -0.029743 -0.027981 6.853180 -0.037557 -0.001097 17 C 0.000176 -0.001204 0.009690 -0.037557 4.680666 0.792326 18 N 0.000025 -0.000019 0.002230 -0.001097 0.792326 6.682905 Mulliken charges: 1 1 C -0.208226 2 H 0.183672 3 H 0.187522 4 H 0.204467 5 C -0.194349 6 H 0.185339 7 H 0.185338 8 H 0.189828 9 C -0.088571 10 H 0.219514 11 H 0.219516 12 C -0.208230 13 H 0.187518 14 H 0.183674 15 H 0.204472 16 N -0.411137 17 C 0.354129 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367435 5 C 0.366156 9 C 0.350460 12 C 0.367434 16 N -0.411137 17 C 0.354129 18 N -0.394477 Electronic spatial extent (au): = 802.1787 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= -0.0002 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9025 YY= -33.6699 ZZ= -34.6166 XY= -1.8542 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7265 ZZ= 1.7797 XY= -1.8542 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0454 YYY= 1.2394 ZZZ= -0.0008 XYY= 5.5352 XXY= 5.1576 XXZ= -0.0004 XZZ= 5.7465 YZZ= -0.9999 YYZ= -0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1877 YYYY= -189.5853 ZZZZ= -178.0648 XXXY= -9.8138 XXXZ= 0.0049 YYYX= -3.1046 YYYZ= 0.0020 ZZZX= -0.0027 ZZZY= -0.0013 XXYY= -126.8843 XXZZ= -134.7251 YYZZ= -55.9440 XXYZ= -0.0003 YYXZ= 0.0006 ZZXY= -0.0590 N-N= 3.159095632132D+02 E-N=-1.330078203965D+03 KE= 3.033946239173D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|JLS1 2|16-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||N(CH3)3(CH2CN) optimistation||1,1|C,-0.0639830314,1.24219 11745,1.2472645026|H,1.0263737348,1.2322874296,1.2374443961|H,-0.42949 94857,2.2680665356,1.2091692811|H,-0.4382155143,0.7414765836,2.1397796 803|C,-0.0490398782,1.1915321471,-1.2229218312|H,1.0411066688,1.178335 8781,-1.2056063574|H,-0.4203216067,0.6615428495,-2.1005069805|H,-0.408 2424072,2.2202837337,-1.2304124574|C,-0.0617585516,-0.9273361861,0.021 3166516|H,-0.4200355799,-1.4078870235,-0.8933154409|H,1.0310043426,-0. 894870031,-0.0043488368|C,-2.084734056,0.5277000416,0.0099142182|H,-2. 4154292264,1.5658888762,-0.0067790913|H,-2.4355449958,0.00829717,-0.88 23996428|H,-2.4526030807,0.0291662185,0.9062886657|N,-0.5709464687,0.5 114954267,0.0220934545|C,-0.5207507242,-1.6636393655,1.1954022466|N,-0 .8966248394,-2.2292240285,2.1353487917||Version=EM64W-G09RevD.01|State =1-A|HF=-306.3937638|RMSD=6.654e-009|RMSF=1.558e-005|Dipole=0.3776413, 1.6139447,-1.5478021|Quadrupole=1.4278669,-0.4518302,-0.9760367,-1.054 6688,0.4377289,2.7460266|PG=C01 [X(C5H11N2)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:32:06 2014.