Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gd p_repeat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- JH_NMe4_opt_631Gdp_repeat ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.59531 0.67678 1.2574 H 1.66531 0.67507 1.25838 H 0.24025 1.68615 1.25643 H 0.23704 0.17351 2.13106 C 0.59528 -1.50111 0. H 0.23892 -2.0054 0.87384 H 0.2383 -2.00562 -0.87346 H 1.66528 -1.50113 -0.00038 C -1.45803 -0.04916 0. H -1.81469 0.95965 0.00026 H -1.81471 -0.55334 -0.87378 H -1.81471 -0.55378 0.87352 C 0.59531 0.67678 -1.2574 H 1.66531 0.67693 -1.25731 H 0.2388 0.17226 -2.13106 H 0.23849 1.68553 -1.2575 N 0.08197 -0.04918 0. 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(1,17) 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(5,17) 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(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 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(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 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(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595309 0.676776 1.257405 2 1 0 1.665308 0.675069 1.258383 3 1 0 0.240253 1.686149 1.256428 4 1 0 0.237040 0.173508 2.131055 5 6 0 0.595283 -1.501112 0.000000 6 1 0 0.238918 -2.005402 0.873840 7 1 0 0.238302 -2.005620 -0.873463 8 1 0 1.665283 -1.501126 -0.000378 9 6 0 -1.458033 -0.049161 0.000000 10 1 0 -1.814687 0.959649 0.000255 11 1 0 -1.814705 -0.553339 -0.873779 12 1 0 -1.814706 -0.553781 0.873524 13 6 0 0.595309 0.676776 -1.257405 14 1 0 1.665309 0.676934 -1.257306 15 1 0 0.238797 0.172263 -2.131056 16 1 0 0.238494 1.685529 -1.257504 17 7 0 0.081967 -0.049180 0.000000 --------------------------------------------------------------------- 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 2.514809 2.732077 3.444313 2.733878 0.000000 6 H 2.732803 3.060618 3.711323 2.515599 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 2.732860 3.711365 2.515660 3.060704 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063781 2.513961 2.732861 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 2.733068 15 H 3.444314 3.711609 3.710377 4.262112 2.732886 16 H 2.733069 3.063742 2.513932 3.710599 3.444314 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711073 3.710911 2.732887 2.514839 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710986 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873941 -0.169236 -1.256657 2 1 0 -1.312576 -1.145197 -1.257259 3 1 0 -1.647873 0.569632 -1.255016 4 1 0 -0.268593 -0.049730 -2.130826 5 6 0 1.112200 -1.065180 -0.000953 6 1 0 1.717696 -0.947830 -0.875312 7 1 0 1.719645 -0.947358 0.871990 8 1 0 0.672022 -2.040446 -0.000198 9 6 0 0.633528 1.403653 -0.000543 10 1 0 -0.139235 2.143746 -0.000136 11 1 0 1.240545 1.521330 0.872716 12 1 0 1.239451 1.521149 -0.874586 13 6 0 -0.871787 -0.169236 1.258152 14 1 0 -1.312121 -1.144432 1.258431 15 1 0 -0.264530 -0.051844 2.131283 16 1 0 -1.644431 0.570980 1.258913 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935960 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175559605 A.U. after 12 cycles NFock= 12 Conv=0.96D-09 -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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904607 0.392625 0.392626 0.392625 -0.041130 -0.002397 2 H 0.392625 0.496427 -0.024314 -0.024315 -0.002405 -0.000332 3 H 0.392626 -0.024314 0.496425 -0.024313 0.003393 0.000004 4 H 0.392625 -0.024315 -0.024313 0.496426 -0.002402 0.002699 5 C -0.041130 -0.002405 0.003393 -0.002402 4.904572 0.392627 6 H -0.002397 -0.000332 0.000004 0.002699 0.392627 0.496436 7 H 0.003393 0.000004 -0.000165 0.000003 0.392626 -0.024317 8 H -0.002411 0.002707 0.000004 -0.000328 0.392626 -0.024315 9 C -0.041132 0.003393 -0.002402 -0.002406 -0.041132 -0.002405 10 H -0.002396 0.000004 0.002698 -0.000332 0.003393 0.000004 11 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 12 H -0.002411 0.000004 -0.000329 0.002708 -0.002402 0.002703 13 C -0.041133 -0.002402 -0.002406 0.003393 -0.041131 0.003393 14 H -0.002396 0.002698 -0.000332 0.000004 -0.002405 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 16 H -0.002411 -0.000329 0.002708 0.000004 0.003393 -0.000165 17 N 0.240170 -0.026904 -0.026902 -0.026904 0.240162 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041132 -0.002396 0.003393 -0.002411 2 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 4 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 5 C 0.392626 0.392626 -0.041132 0.003393 -0.002406 -0.002402 6 H -0.024317 -0.024315 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024314 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024314 0.496434 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904599 0.392626 0.392626 0.392625 10 H 0.000004 -0.000165 0.392626 0.496429 -0.024315 -0.024314 11 H 0.002703 0.000004 0.392626 -0.024315 0.496428 -0.024313 12 H -0.000331 0.000004 0.392625 -0.024314 -0.024313 0.496428 13 C -0.002405 -0.002403 -0.041132 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026904 -0.026900 0.240168 -0.026906 -0.026903 -0.026902 13 14 15 16 17 1 C -0.041133 -0.002396 0.003393 -0.002411 0.240170 2 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 3 H -0.002406 -0.000332 0.000004 0.002708 -0.026902 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 5 C -0.041131 -0.002405 -0.002402 0.003393 0.240162 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002702 0.000004 -0.026904 8 H -0.002403 0.002703 -0.000331 0.000004 -0.026900 9 C -0.041132 0.003393 -0.002406 -0.002403 0.240168 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026903 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 13 C 4.904607 0.392625 0.392625 0.392625 0.240170 14 H 0.392625 0.496427 -0.024316 -0.024313 -0.026906 15 H 0.392625 -0.024316 0.496426 -0.024312 -0.026904 16 H 0.392625 -0.024313 -0.024312 0.496425 -0.026900 17 N 0.240170 -0.026906 -0.026904 -0.026900 6.781735 Mulliken charges: 1 1 C -0.195012 2 H 0.183300 3 H 0.183298 4 H 0.183300 5 C -0.194975 6 H 0.183294 7 H 0.183292 8 H 0.183289 9 C -0.195002 10 H 0.183299 11 H 0.183297 12 H 0.183296 13 C -0.195012 14 H 0.183302 15 H 0.183300 16 H 0.183296 17 N -0.419562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354886 5 C 0.354900 9 C 0.354890 13 C 0.354886 17 N -0.419562 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2033 YYY= 1.0530 ZZZ= 0.0046 XYY= 1.6812 XXY= -0.6888 XXZ= -0.0026 XZZ= -1.8847 YZZ= -0.3641 YYZ= -0.0019 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8879 YYYY= -172.5995 ZZZZ= -173.2889 XXXY= -3.5475 XXXZ= 0.0155 YYYX= 1.6714 YYYZ= 0.0037 ZZZX= -0.0069 ZZZY= -0.0104 XXYY= -55.4779 XXZZ= -54.7884 YYZZ= -64.0769 XXYZ= 0.0067 YYXZ= -0.0087 ZZXY= 1.8762 N-N= 2.108242935960D+02 E-N=-9.072956302522D+02 KE= 2.121355824817D+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 -0.007597383 -0.010733989 -0.018603861 2 1 0.014434788 -0.001632775 -0.002786819 3 1 -0.006318388 0.013075344 -0.002807754 4 1 -0.006351216 -0.008945697 0.009921030 5 6 -0.007594524 0.021486977 0.000001757 6 1 -0.006331654 -0.004104819 0.012720767 7 1 -0.006340503 -0.004107558 -0.012714574 8 1 0.014431049 0.003232612 -0.000005235 9 6 0.022786276 0.000001606 -0.000001636 10 1 -0.001762616 0.014688587 0.000004069 11 1 -0.001766026 -0.007339927 -0.012720955 12 1 -0.001765687 -0.007347149 0.012716106 13 6 -0.007594732 -0.010736607 0.018603792 14 1 0.014435576 -0.001611899 0.002798842 15 1 -0.006331114 -0.008959966 -0.009921158 16 1 -0.006338074 0.013067663 0.002795659 17 7 0.000004227 -0.000032402 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786276 RMS 0.009601950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017508358 RMS 0.006967004 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21091962D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879659 RMS(Int)= 0.00033591 Iteration 2 RMS(Cart)= 0.00044863 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01751 0.00000 -0.05889 -0.05889 2.85129 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R16 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 A1 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A7 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A10 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A11 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A12 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A14 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A17 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A24 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A25 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 1.04526 0.00001 0.00000 0.00035 0.00035 1.04561 D2 3.13965 0.00001 0.00000 0.00037 0.00037 3.14003 D3 -1.04914 0.00000 0.00000 0.00032 0.00032 -1.04882 D4 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D5 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04876 D6 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D7 -1.04914 0.00001 0.00000 0.00035 0.00035 -1.04878 D8 1.04526 0.00001 0.00000 0.00037 0.00037 1.04563 D9 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D10 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D11 -1.04757 0.00000 0.00000 0.00001 0.00001 -1.04756 D12 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D15 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D16 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D19 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04690 D20 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D22 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D23 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04749 D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04694 D25 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D26 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D27 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D28 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04700 D29 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04744 D30 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14133 D31 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D32 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D33 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D34 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04693 Item Value Threshold Converged? Maximum Force 0.017508 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094843 0.000060 NO RMS Displacement 0.039165 0.000040 NO Predicted change in Energy=-6.293152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584930 0.662097 1.231985 2 1 0 1.674600 0.650209 1.214742 3 1 0 0.213216 1.686442 1.213035 4 1 0 0.210490 0.135477 2.109643 5 6 0 0.584881 -1.471781 0.000018 6 1 0 0.212064 -1.967875 0.895959 7 1 0 0.211454 -1.968112 -0.895536 8 1 0 1.674546 -1.450937 -0.000355 9 6 0 -1.426881 -0.049144 -0.000016 10 1 0 -1.770310 0.985207 0.000257 11 1 0 -1.770435 -0.566033 -0.895904 12 1 0 -1.770453 -0.566512 0.895588 13 6 0 0.584956 0.662074 -1.231987 14 1 0 1.674628 0.651820 -1.213777 15 1 0 0.212076 0.134345 -2.109644 16 1 0 0.211699 1.685875 -1.214008 17 7 0 0.081984 -0.049220 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089869 1.791488 0.000000 4 H 1.089871 1.791485 1.791482 0.000000 5 C 2.463976 2.676917 3.403516 2.678426 0.000000 6 H 2.677442 3.015791 3.668047 2.428399 1.089868 7 H 3.403503 3.667380 4.219223 3.668268 1.089866 8 H 2.677842 2.427195 3.667554 3.018653 1.089865 9 C 2.463955 3.403516 2.678371 2.676888 2.463957 10 H 2.677445 3.668052 2.428361 3.015812 3.403485 11 H 3.403522 4.219282 3.668261 3.667355 2.677792 12 H 2.677775 3.667515 3.018529 2.427109 2.677528 13 C 2.463973 2.678423 2.676874 3.403531 2.463975 14 H 2.677554 2.428519 3.015888 3.668164 2.677784 15 H 3.403532 3.668329 3.667316 4.219288 2.677554 16 H 2.677743 3.018528 2.427044 3.667478 3.403515 17 N 1.508878 2.121609 2.121603 2.121608 1.508836 6 7 8 9 10 6 H 0.000000 7 H 1.791495 0.000000 8 H 1.791496 1.791496 0.000000 9 C 2.677768 2.677413 3.403509 0.000000 10 H 3.667803 3.667687 4.219222 1.089874 0.000000 11 H 3.017654 2.427696 3.667828 1.089871 1.791493 12 H 2.427796 3.016714 3.667825 1.089870 1.791494 13 C 3.403503 2.677794 2.677488 2.463955 2.677708 14 H 3.667816 3.017649 2.427752 3.403517 3.667781 15 H 3.667830 2.427836 3.016793 2.677757 3.017533 16 H 4.219223 3.667839 3.667760 2.677501 2.427702 17 N 2.121532 2.121532 2.121572 1.508865 2.121563 11 12 13 14 15 11 H 0.000000 12 H 1.791492 0.000000 13 C 2.677511 3.403521 0.000000 14 H 3.667788 4.219282 1.089872 0.000000 15 H 2.427765 3.667839 1.089871 1.791485 0.000000 16 H 3.016808 3.667775 1.089868 1.791488 1.791482 17 N 2.121602 2.121601 1.508878 2.121609 2.121608 16 17 16 H 0.000000 17 N 2.121602 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282557 0.684877 0.403329 2 1 0 -1.271349 0.826365 1.483919 3 1 0 -1.334131 1.646077 -0.107796 4 1 0 -2.118198 0.049987 0.109328 5 6 0 0.097942 -1.334880 0.696552 6 1 0 -0.758115 -1.940697 0.399966 7 1 0 1.028834 -1.813361 0.392733 8 1 0 0.089996 -1.162268 1.772632 9 6 0 0.009478 -0.210426 -1.494078 10 1 0 -0.062158 0.763232 -1.978519 11 1 0 0.941978 -0.705019 -1.765448 12 1 0 -0.844913 -0.833152 -1.758738 13 6 0 1.175137 0.860434 0.394195 14 1 0 1.150865 1.001009 1.474691 15 1 0 2.090405 0.349745 0.095367 16 1 0 1.086775 1.818249 -0.118244 17 7 0 0.000002 -0.000028 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303942 4.6303863 4.6303426 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3530024313 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.579639 0.445115 -0.551007 0.402842 Ang= 109.15 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=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181106198 A.U. after 11 cycles NFock= 11 Conv=0.81D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845541 -0.001207712 -0.002083597 2 1 0.000099512 0.000725965 0.001244043 3 1 0.000639526 0.000336376 0.001256632 4 1 0.000652622 0.000911157 0.000916887 5 6 -0.000860067 0.002401682 0.000008675 6 1 0.000648313 -0.001258421 -0.000335520 7 1 0.000651980 -0.001262111 0.000332990 8 1 0.000105099 -0.001448763 -0.000003393 9 6 0.002542205 0.000008004 -0.000004318 10 1 -0.001398897 -0.000389196 0.000003936 11 1 -0.001395635 0.000195924 0.000335141 12 1 -0.001395207 0.000193912 -0.000333722 13 6 -0.000842875 -0.001212133 0.002078768 14 1 0.000099469 0.000724412 -0.001250353 15 1 0.000647714 0.000915197 -0.000914582 16 1 0.000648151 0.000335761 -0.001252637 17 7 0.000003630 0.000029946 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542205 RMS 0.001002170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659735 RMS 0.000900733 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9559D-01 Trust test= 8.81D-01 RLast= 1.99D-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 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17411 0.28519 Eigenvalues --- 0.28519 0.28519 0.30320 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42797354D-04 EMin= 2.29999911D-03 Quartic linear search produced a step of -0.07908. Iteration 1 RMS(Cart)= 0.00805866 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00002558 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R4 2.85137 0.00163 0.00465 -0.00090 0.00375 2.85511 R5 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R6 2.05955 0.00008 -0.00297 0.00410 0.00113 2.06068 R7 2.05955 0.00008 -0.00297 0.00410 0.00113 2.06067 R8 2.85129 0.00166 0.00466 -0.00082 0.00383 2.85512 R9 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06067 R12 2.85134 0.00165 0.00465 -0.00086 0.00380 2.85514 R13 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85137 0.00164 0.00465 -0.00089 0.00376 2.85513 A1 1.92941 -0.00149 -0.00148 -0.00653 -0.00804 1.92137 A2 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A3 1.89147 0.00155 0.00152 0.00680 0.00830 1.89976 A4 1.92940 -0.00149 -0.00148 -0.00656 -0.00806 1.92134 A5 1.89146 0.00156 0.00152 0.00685 0.00834 1.89980 A6 1.89147 0.00155 0.00152 0.00683 0.00832 1.89979 A7 1.92943 -0.00150 -0.00149 -0.00658 -0.00809 1.92134 A8 1.92943 -0.00149 -0.00149 -0.00657 -0.00808 1.92136 A9 1.89142 0.00156 0.00152 0.00688 0.00838 1.89979 A10 1.92944 -0.00150 -0.00149 -0.00661 -0.00812 1.92132 A11 1.89142 0.00157 0.00152 0.00691 0.00840 1.89982 A12 1.89147 0.00155 0.00152 0.00684 0.00833 1.89980 A13 1.92941 -0.00149 -0.00149 -0.00655 -0.00806 1.92136 A14 1.92942 -0.00149 -0.00149 -0.00657 -0.00808 1.92134 A15 1.89142 0.00156 0.00152 0.00687 0.00837 1.89978 A16 1.92942 -0.00149 -0.00149 -0.00655 -0.00805 1.92136 A17 1.89147 0.00155 0.00152 0.00683 0.00833 1.89980 A18 1.89147 0.00155 0.00152 0.00682 0.00831 1.89978 A19 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92135 A20 1.92941 -0.00149 -0.00149 -0.00656 -0.00807 1.92134 A21 1.89147 0.00155 0.00152 0.00683 0.00833 1.89979 A22 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A23 1.89147 0.00155 0.00152 0.00683 0.00832 1.89978 A24 1.89146 0.00155 0.00152 0.00684 0.00834 1.89980 A25 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91062 0.00000 0.00000 0.00002 0.00003 1.91064 A28 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A29 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 D1 1.04561 0.00000 -0.00003 0.00184 0.00181 1.04742 D2 3.14003 0.00000 -0.00003 0.00182 0.00179 -3.14137 D3 -1.04882 0.00001 -0.00002 0.00187 0.00184 -1.04698 D4 3.14001 0.00000 -0.00003 0.00185 0.00182 -3.14135 D5 -1.04876 0.00000 -0.00003 0.00183 0.00180 -1.04696 D6 1.04558 0.00001 -0.00003 0.00188 0.00186 1.04744 D7 -1.04878 0.00000 -0.00003 0.00185 0.00182 -1.04697 D8 1.04563 0.00000 -0.00003 0.00183 0.00180 1.04743 D9 3.13997 0.00001 -0.00002 0.00188 0.00185 -3.14136 D10 1.04683 0.00000 0.00000 0.00000 0.00000 1.04683 D11 -1.04756 0.00000 0.00000 0.00002 0.00001 -1.04754 D12 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14123 D13 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D14 1.04681 0.00000 0.00000 0.00004 0.00004 1.04685 D15 -1.04758 0.00000 0.00000 0.00002 0.00002 -1.04756 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D17 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D18 1.04683 0.00000 0.00000 -0.00001 -0.00001 1.04682 D19 1.04690 0.00000 0.00000 -0.00042 -0.00042 1.04648 D20 3.14132 0.00000 0.00000 -0.00046 -0.00046 3.14086 D21 -1.04745 0.00000 0.00000 -0.00047 -0.00047 -1.04792 D22 3.14128 0.00000 0.00000 -0.00040 -0.00039 3.14089 D23 -1.04749 0.00000 0.00000 -0.00044 -0.00044 -1.04792 D24 1.04694 0.00000 0.00000 -0.00045 -0.00045 1.04649 D25 -1.04749 0.00000 0.00000 -0.00040 -0.00040 -1.04789 D26 1.04693 0.00000 0.00000 -0.00044 -0.00044 1.04649 D27 3.14135 0.00000 0.00000 -0.00045 -0.00045 3.14090 D28 1.04700 0.00000 0.00000 -0.00038 -0.00038 1.04662 D29 -1.04744 0.00000 0.00000 -0.00034 -0.00033 -1.04777 D30 3.14133 0.00000 0.00000 -0.00034 -0.00034 3.14099 D31 3.14139 0.00000 0.00000 -0.00037 -0.00037 3.14102 D32 1.04696 0.00000 0.00000 -0.00033 -0.00033 1.04663 D33 -1.04746 0.00000 0.00001 -0.00034 -0.00033 -1.04779 D34 -1.04741 0.00000 0.00000 -0.00037 -0.00037 -1.04778 D35 3.14135 0.00000 0.00000 -0.00033 -0.00033 3.14102 D36 1.04693 0.00000 0.00001 -0.00034 -0.00033 1.04660 Item Value Threshold Converged? Maximum Force 0.001660 0.000015 NO RMS Force 0.000901 0.000010 NO Maximum Displacement 0.021062 0.000060 NO RMS Displacement 0.008065 0.000040 NO Predicted change in Energy=-1.634171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585617 0.663054 1.233589 2 1 0 1.676012 0.657143 1.223288 3 1 0 0.216551 1.689113 1.223382 4 1 0 0.216620 0.141139 2.117079 5 6 0 0.585361 -1.473719 0.000148 6 1 0 0.216485 -1.977641 0.894071 7 1 0 0.216013 -1.978038 -0.893358 8 1 0 1.675760 -1.462083 -0.000167 9 6 0 -1.428906 -0.048912 -0.000090 10 1 0 -1.781034 0.983130 0.000555 11 1 0 -1.781278 -0.564271 -0.894150 12 1 0 -1.781357 -0.565391 0.893294 13 6 0 0.585792 0.662866 -1.233653 14 1 0 1.676188 0.657295 -1.223043 15 1 0 0.217210 0.140608 -2.117109 16 1 0 0.216441 1.688820 -1.223828 17 7 0 0.081968 -0.049181 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.090464 1.787453 0.000000 4 H 1.090463 1.787441 1.787433 0.000000 5 C 2.467220 2.688152 3.411133 2.687960 0.000000 6 H 2.687899 3.029965 3.681513 2.446422 1.090461 7 H 3.411140 3.681842 4.234216 3.681527 1.090463 8 H 2.688265 2.447030 3.681901 3.030204 1.090461 9 C 2.467218 3.411112 2.687963 2.688174 2.467255 10 H 2.687724 3.681374 2.446235 3.029727 3.411148 11 H 3.411127 4.234176 3.681441 3.681942 2.688465 12 H 2.688390 3.681967 3.030410 2.447191 2.687772 13 C 2.467241 2.687967 2.688223 3.411142 2.467237 14 H 2.687828 2.446331 3.029882 3.681463 2.688368 15 H 3.411136 3.681462 3.681949 4.234188 2.687818 16 H 2.688379 3.030360 2.447210 3.681979 3.411140 17 N 1.510862 2.129865 2.129898 2.129886 1.510865 6 7 8 9 10 6 H 0.000000 7 H 1.787429 0.000000 8 H 1.787441 1.787417 0.000000 9 C 2.688277 2.687976 3.411158 0.000000 10 H 3.681660 3.681820 4.234205 1.090461 0.000000 11 H 3.030908 2.447021 3.681899 1.090460 1.787442 12 H 2.446594 3.029387 3.681573 1.090461 1.787428 13 C 3.411140 2.688291 2.687922 2.467249 2.688439 14 H 3.681819 3.030805 2.446873 3.411151 3.681813 15 H 3.681601 2.446677 3.029427 2.688380 3.031060 16 H 4.234198 3.681719 3.681731 2.687827 2.446838 17 N 2.129890 2.129914 2.129898 1.510874 2.129893 11 12 13 14 15 11 H 0.000000 12 H 1.787444 0.000000 13 C 2.687778 3.411145 0.000000 14 H 3.681639 4.234201 1.090461 0.000000 15 H 2.446720 3.681743 1.090459 1.787438 0.000000 16 H 3.029189 3.681693 1.090458 1.787430 1.787432 17 N 2.129904 2.129892 1.510870 2.129896 2.129888 16 17 16 H 0.000000 17 N 2.129897 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464125 -0.511503 1.343740 2 1 0 0.407428 -0.677155 1.977820 3 1 0 -1.120577 0.232376 1.796316 4 1 0 -1.003910 -1.447580 1.197105 5 6 0 0.911158 -1.021093 -0.640218 6 1 0 0.359864 -1.952931 -0.770056 7 1 0 1.239569 -0.642246 -1.608583 8 1 0 1.771489 -1.182454 0.010089 9 6 0 -1.197722 0.234817 -0.890539 10 1 0 -1.848241 0.972069 -0.418956 11 1 0 -0.851612 0.604127 -1.856418 12 1 0 -1.731216 -0.707486 -1.019206 13 6 0 0.750684 1.297783 0.187020 14 1 0 1.611821 1.117021 0.831127 15 1 0 1.081204 1.657267 -0.787982 16 1 0 0.084182 2.026947 0.648749 17 7 0 0.000005 0.000004 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102142 4.6101826 4.6101149 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9400007199 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819993 -0.288847 -0.412009 -0.272812 Ang= -69.83 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=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181266902 A.U. after 10 cycles NFock= 10 Conv=0.68D-09 -V/T= 2.0103 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 -0.000224160 -0.000316953 -0.000553927 2 1 -0.000218355 0.000025034 0.000052390 3 1 0.000099643 -0.000194858 0.000043704 4 1 0.000098682 0.000142331 -0.000142931 5 6 -0.000227345 0.000640996 0.000000619 6 1 0.000098027 0.000055215 -0.000193140 7 1 0.000095116 0.000061613 0.000192091 8 1 -0.000214606 -0.000052169 0.000001830 9 6 0.000686942 0.000000618 0.000002325 10 1 0.000021886 -0.000221043 -0.000005400 11 1 0.000018375 0.000107630 0.000192954 12 1 0.000016703 0.000107419 -0.000193892 13 6 -0.000233402 -0.000322991 0.000562635 14 1 -0.000213725 0.000024216 -0.000053537 15 1 0.000097475 0.000138627 0.000143011 16 1 0.000096706 -0.000189647 -0.000044332 17 7 0.000002039 -0.000006038 -0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686942 RMS 0.000219657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748233 RMS 0.000186130 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.63D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2443D-01 Trust test= 9.83D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05830 0.05831 Eigenvalues --- 0.14384 0.14384 0.15105 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34508 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12837518D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98973 0.01027 Iteration 1 RMS(Cart)= 0.00094123 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R2 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85511 -0.00073 -0.00004 -0.00242 -0.00246 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85512 -0.00075 -0.00004 -0.00246 -0.00250 2.85262 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00074 -0.00004 -0.00245 -0.00249 2.85265 R13 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R16 2.85513 -0.00075 -0.00004 -0.00246 -0.00250 2.85263 A1 1.92137 -0.00005 0.00008 -0.00071 -0.00062 1.92075 A2 1.92136 -0.00006 0.00008 -0.00073 -0.00065 1.92071 A3 1.89976 0.00006 -0.00009 0.00074 0.00066 1.90042 A4 1.92134 -0.00005 0.00008 -0.00071 -0.00062 1.92071 A5 1.89980 0.00005 -0.00009 0.00069 0.00061 1.90041 A6 1.89979 0.00006 -0.00009 0.00076 0.00067 1.90046 A7 1.92134 -0.00005 0.00008 -0.00070 -0.00061 1.92072 A8 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92075 A9 1.89979 0.00006 -0.00009 0.00075 0.00066 1.90046 A10 1.92132 -0.00005 0.00008 -0.00068 -0.00060 1.92072 A11 1.89982 0.00005 -0.00009 0.00066 0.00058 1.90040 A12 1.89980 0.00005 -0.00009 0.00071 0.00062 1.90042 A13 1.92136 -0.00005 0.00008 -0.00072 -0.00064 1.92072 A14 1.92134 -0.00005 0.00008 -0.00067 -0.00059 1.92075 A15 1.89978 0.00005 -0.00009 0.00071 0.00062 1.90041 A16 1.92136 -0.00006 0.00008 -0.00075 -0.00066 1.92070 A17 1.89980 0.00006 -0.00009 0.00071 0.00063 1.90043 A18 1.89978 0.00006 -0.00009 0.00076 0.00068 1.90046 A19 1.92135 -0.00006 0.00008 -0.00073 -0.00065 1.92070 A20 1.92134 -0.00005 0.00008 -0.00069 -0.00061 1.92073 A21 1.89979 0.00006 -0.00009 0.00076 0.00067 1.90047 A22 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A23 1.89978 0.00006 -0.00009 0.00072 0.00064 1.90042 A24 1.89980 0.00005 -0.00009 0.00070 0.00061 1.90041 A25 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A26 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91064 0.00000 0.00000 -0.00006 -0.00006 1.91058 D1 1.04742 0.00000 -0.00002 -0.00078 -0.00080 1.04662 D2 -3.14137 0.00000 -0.00002 -0.00075 -0.00077 3.14104 D3 -1.04698 0.00000 -0.00002 -0.00081 -0.00083 -1.04780 D4 -3.14135 0.00000 -0.00002 -0.00078 -0.00080 3.14103 D5 -1.04696 0.00000 -0.00002 -0.00076 -0.00078 -1.04773 D6 1.04744 0.00000 -0.00002 -0.00081 -0.00083 1.04661 D7 -1.04697 0.00000 -0.00002 -0.00078 -0.00080 -1.04777 D8 1.04743 0.00000 -0.00002 -0.00076 -0.00077 1.04666 D9 -3.14136 0.00000 -0.00002 -0.00081 -0.00083 3.14099 D10 1.04683 0.00000 0.00000 0.00018 0.00018 1.04701 D11 -1.04754 0.00000 0.00000 0.00013 0.00013 -1.04742 D12 3.14123 0.00000 0.00000 0.00020 0.00020 3.14143 D13 3.14122 0.00000 0.00000 0.00017 0.00017 3.14140 D14 1.04685 0.00000 0.00000 0.00012 0.00012 1.04697 D15 -1.04756 0.00000 0.00000 0.00019 0.00019 -1.04737 D16 -1.04758 0.00000 0.00000 0.00016 0.00016 -1.04743 D17 3.14123 0.00000 0.00000 0.00010 0.00010 3.14134 D18 1.04682 0.00000 0.00000 0.00018 0.00018 1.04699 D19 1.04648 0.00000 0.00000 0.00034 0.00035 1.04683 D20 3.14086 0.00000 0.00000 0.00040 0.00041 3.14127 D21 -1.04792 0.00000 0.00000 0.00037 0.00037 -1.04754 D22 3.14089 0.00000 0.00000 0.00031 0.00032 3.14120 D23 -1.04792 0.00000 0.00000 0.00037 0.00038 -1.04754 D24 1.04649 0.00000 0.00000 0.00034 0.00034 1.04683 D25 -1.04789 0.00000 0.00000 0.00028 0.00029 -1.04760 D26 1.04649 0.00000 0.00000 0.00034 0.00035 1.04684 D27 3.14090 0.00000 0.00000 0.00031 0.00031 3.14121 D28 1.04662 0.00000 0.00000 0.00078 0.00078 1.04740 D29 -1.04777 0.00000 0.00000 0.00073 0.00073 -1.04704 D30 3.14099 0.00000 0.00000 0.00078 0.00078 -3.14141 D31 3.14102 0.00000 0.00000 0.00077 0.00077 -3.14140 D32 1.04663 0.00000 0.00000 0.00072 0.00072 1.04735 D33 -1.04779 0.00000 0.00000 0.00077 0.00077 -1.04702 D34 -1.04778 0.00000 0.00000 0.00076 0.00076 -1.04701 D35 3.14102 0.00000 0.00000 0.00071 0.00071 -3.14145 D36 1.04660 0.00000 0.00000 0.00076 0.00076 1.04736 Item Value Threshold Converged? Maximum Force 0.000748 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002524 0.000060 NO RMS Displacement 0.000942 0.000040 NO Predicted change in Energy=-4.789231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585155 0.662472 1.232551 2 1 0 1.675283 0.656315 1.223267 3 1 0 0.217067 1.688594 1.222514 4 1 0 0.215985 0.141612 2.116256 5 6 0 0.585049 -1.472448 0.000115 6 1 0 0.216520 -1.976965 0.893512 7 1 0 0.216246 -1.977115 -0.893087 8 1 0 1.675185 -1.461407 -0.000071 9 6 0 -1.427570 -0.049065 -0.000088 10 1 0 -1.780348 0.982469 0.000183 11 1 0 -1.780439 -0.564508 -0.893575 12 1 0 -1.780602 -0.565066 0.893014 13 6 0 0.585250 0.662311 -1.232543 14 1 0 1.675386 0.656540 -1.223008 15 1 0 0.216472 0.141074 -2.116188 16 1 0 0.216818 1.688316 -1.222875 17 7 0 0.081987 -0.049197 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090191 1.786615 0.000000 4 H 1.090190 1.786588 1.786597 0.000000 5 C 2.465113 2.686326 3.409084 2.686903 0.000000 6 H 2.686534 3.028349 3.680294 2.446113 1.090188 7 H 3.409083 3.680041 4.232397 3.680373 1.090190 8 H 2.686705 2.445671 3.680126 3.029484 1.090192 9 C 2.465106 3.409085 2.686828 2.686362 2.465087 10 H 2.686398 3.680176 2.445888 3.028225 3.409064 11 H 3.409095 4.232428 3.680262 3.680135 2.686740 12 H 2.686809 3.680215 3.029560 2.445828 2.686432 13 C 2.465094 2.686859 2.686284 3.409096 2.465084 14 H 2.686710 2.446275 3.028598 3.680446 2.686532 15 H 3.409081 3.680430 3.679911 4.232444 2.686641 16 H 2.686475 3.029151 2.445389 3.679958 3.409066 17 N 1.509561 2.129006 2.129002 2.129038 1.509541 6 7 8 9 10 6 H 0.000000 7 H 1.786599 0.000000 8 H 1.786616 1.786599 0.000000 9 C 2.686699 2.686439 3.409076 0.000000 10 H 3.680186 3.680143 4.232404 1.090190 0.000000 11 H 3.029284 2.445856 3.680233 1.090191 1.786600 12 H 2.445804 3.028439 3.680149 1.090192 1.786620 13 C 3.409084 2.686627 2.686471 2.465046 2.686666 14 H 3.680122 3.028874 2.445665 3.409069 3.680289 15 H 3.680270 2.445956 3.028819 2.686431 3.028905 16 H 4.232421 3.680238 3.680060 2.686581 2.445969 17 N 2.129016 2.128976 2.128995 1.509557 2.128997 11 12 13 14 15 11 H 0.000000 12 H 1.786589 0.000000 13 C 2.686349 3.409063 0.000000 14 H 3.679975 4.232461 1.090193 0.000000 15 H 2.445462 3.679978 1.090190 1.786591 0.000000 16 H 3.028645 3.680273 1.090194 1.786612 1.786608 17 N 2.129012 2.129035 1.509549 2.129036 2.129000 16 17 16 H 0.000000 17 N 2.128993 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504927 0.050910 -0.106841 2 1 0 -1.937068 -0.483004 0.739736 3 1 0 -1.824523 1.093124 -0.094020 4 1 0 -1.808600 -0.421662 -1.041172 5 6 0 0.457195 -1.438573 -0.015736 6 1 0 0.138039 -1.900118 -0.950416 7 1 0 1.544335 -1.464171 0.061620 8 1 0 0.009898 -1.960291 0.830582 9 6 0 0.612502 0.735442 -1.167340 10 1 0 0.276065 1.772221 -1.146979 11 1 0 1.698409 0.693117 -1.080563 12 1 0 0.292628 0.256791 -2.093133 13 6 0 0.435224 0.652225 1.289914 14 1 0 -0.011911 0.114038 2.125944 15 1 0 1.522533 0.610388 1.357163 16 1 0 0.100313 1.689700 1.291271 17 7 0 -0.000012 -0.000022 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168584 4.6168209 4.6167346 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0770286531 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777784 -0.107223 0.547583 0.289324 Ang= -77.88 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273726 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024215 -0.000028387 -0.000052951 2 1 -0.000016735 0.000005161 0.000002041 3 1 0.000009195 -0.000022954 0.000004272 4 1 0.000006837 0.000007651 -0.000013987 5 6 -0.000017678 0.000053781 -0.000003684 6 1 0.000011941 0.000003981 -0.000016507 7 1 0.000008730 0.000003022 0.000015799 8 1 -0.000021221 -0.000008358 0.000000054 9 6 0.000065728 -0.000004305 -0.000001583 10 1 -0.000001946 -0.000022409 0.000000625 11 1 0.000002710 0.000012643 0.000017731 12 1 0.000003297 0.000015612 -0.000014938 13 6 -0.000017678 -0.000028891 0.000051400 14 1 -0.000018496 0.000007083 -0.000002383 15 1 0.000009624 0.000012863 0.000012073 16 1 0.000011260 -0.000016702 -0.000006288 17 7 -0.000011352 0.000010208 0.000008327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065728 RMS 0.000020334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075969 RMS 0.000016876 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.82D-06 DEPred=-4.79D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-03 DXNew= 8.4853D-01 2.1147D-02 Trust test= 1.43D+00 RLast= 7.05D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14373 0.14384 0.14655 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.28514 Eigenvalues --- 0.28519 0.28519 0.33071 0.36881 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.54067158D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09716 -0.09654 -0.00063 Iteration 1 RMS(Cart)= 0.00033362 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R2 2.06016 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85266 -0.00008 -0.00024 -0.00005 -0.00029 2.85237 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R8 2.85262 -0.00006 -0.00024 0.00003 -0.00021 2.85241 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R11 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R12 2.85265 -0.00007 -0.00024 -0.00003 -0.00027 2.85238 R13 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06017 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R16 2.85263 -0.00006 -0.00024 0.00000 -0.00024 2.85240 A1 1.92075 0.00000 -0.00007 0.00000 -0.00007 1.92069 A2 1.92071 0.00000 -0.00007 0.00004 -0.00003 1.92068 A3 1.90042 0.00001 0.00007 0.00000 0.00007 1.90049 A4 1.92071 0.00000 -0.00007 0.00002 -0.00005 1.92067 A5 1.90041 0.00000 0.00006 -0.00001 0.00005 1.90046 A6 1.90046 0.00000 0.00007 -0.00004 0.00003 1.90049 A7 1.92072 -0.00001 -0.00006 0.00000 -0.00007 1.92066 A8 1.92075 -0.00001 -0.00006 -0.00003 -0.00010 1.92065 A9 1.90046 0.00001 0.00007 0.00000 0.00007 1.90052 A10 1.92072 -0.00001 -0.00006 -0.00001 -0.00007 1.92065 A11 1.90040 0.00001 0.00006 0.00002 0.00008 1.90048 A12 1.90042 0.00001 0.00007 0.00003 0.00009 1.90052 A13 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A14 1.92075 -0.00001 -0.00006 -0.00004 -0.00011 1.92064 A15 1.90041 0.00001 0.00007 0.00003 0.00009 1.90050 A16 1.92070 0.00000 -0.00007 0.00004 -0.00002 1.92068 A17 1.90043 0.00001 0.00007 0.00001 0.00007 1.90050 A18 1.90046 0.00000 0.00007 -0.00003 0.00004 1.90050 A19 1.92070 0.00000 -0.00007 0.00001 -0.00006 1.92065 A20 1.92073 -0.00001 -0.00006 -0.00004 -0.00010 1.92063 A21 1.90047 0.00000 0.00007 -0.00001 0.00006 1.90053 A22 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A23 1.90042 0.00001 0.00007 0.00001 0.00007 1.90050 A24 1.90041 0.00001 0.00006 0.00003 0.00009 1.90050 A25 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 A26 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A27 1.91063 0.00000 0.00000 -0.00001 -0.00002 1.91062 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A30 1.91058 0.00000 -0.00001 0.00006 0.00005 1.91063 D1 1.04662 0.00000 -0.00008 0.00063 0.00055 1.04717 D2 3.14104 0.00000 -0.00007 0.00061 0.00054 3.14158 D3 -1.04780 0.00000 -0.00008 0.00066 0.00058 -1.04722 D4 3.14103 0.00000 -0.00008 0.00062 0.00054 3.14157 D5 -1.04773 0.00000 -0.00007 0.00060 0.00053 -1.04720 D6 1.04661 0.00000 -0.00008 0.00065 0.00057 1.04718 D7 -1.04777 0.00000 -0.00008 0.00061 0.00054 -1.04723 D8 1.04666 0.00000 -0.00007 0.00059 0.00052 1.04718 D9 3.14099 0.00000 -0.00008 0.00064 0.00056 3.14156 D10 1.04701 0.00000 0.00002 -0.00035 -0.00033 1.04667 D11 -1.04742 0.00000 0.00001 -0.00032 -0.00031 -1.04773 D12 3.14143 0.00000 0.00002 -0.00038 -0.00036 3.14106 D13 3.14140 0.00000 0.00002 -0.00034 -0.00032 3.14107 D14 1.04697 0.00000 0.00001 -0.00031 -0.00030 1.04667 D15 -1.04737 0.00000 0.00002 -0.00037 -0.00035 -1.04772 D16 -1.04743 0.00000 0.00002 -0.00033 -0.00031 -1.04774 D17 3.14134 0.00000 0.00001 -0.00030 -0.00029 3.14105 D18 1.04699 0.00000 0.00002 -0.00036 -0.00034 1.04665 D19 1.04683 0.00000 0.00003 0.00043 0.00046 1.04729 D20 3.14127 0.00000 0.00004 0.00041 0.00044 -3.14147 D21 -1.04754 0.00000 0.00004 0.00043 0.00046 -1.04708 D22 3.14120 0.00000 0.00003 0.00044 0.00047 -3.14151 D23 -1.04754 0.00000 0.00004 0.00041 0.00045 -1.04709 D24 1.04683 0.00000 0.00003 0.00043 0.00047 1.04730 D25 -1.04760 0.00000 0.00003 0.00048 0.00051 -1.04709 D26 1.04684 0.00000 0.00003 0.00046 0.00049 1.04733 D27 3.14121 0.00000 0.00003 0.00048 0.00051 -3.14146 D28 1.04740 0.00000 0.00008 -0.00053 -0.00046 1.04695 D29 -1.04704 0.00000 0.00007 -0.00050 -0.00043 -1.04747 D30 -3.14141 0.00000 0.00008 -0.00053 -0.00045 3.14132 D31 -3.14140 0.00000 0.00007 -0.00052 -0.00045 3.14134 D32 1.04735 0.00000 0.00007 -0.00049 -0.00042 1.04693 D33 -1.04702 0.00000 0.00007 -0.00052 -0.00044 -1.04747 D34 -1.04701 0.00000 0.00007 -0.00050 -0.00042 -1.04744 D35 -3.14145 0.00000 0.00007 -0.00047 -0.00040 3.14134 D36 1.04736 0.00000 0.00007 -0.00050 -0.00042 1.04694 Item Value Threshold Converged? Maximum Force 0.000076 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001023 0.000060 NO RMS Displacement 0.000334 0.000040 NO Predicted change in Energy=-5.331499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585099 0.662328 1.232459 2 1 0 1.675205 0.656641 1.222978 3 1 0 0.216650 1.688287 1.222788 4 1 0 0.216354 0.141165 2.116131 5 6 0 0.584920 -1.472359 0.000064 6 1 0 0.216665 -1.976841 0.893563 7 1 0 0.215888 -1.977132 -0.892953 8 1 0 1.675027 -1.461478 -0.000413 9 6 0 -1.427446 -0.048976 -0.000102 10 1 0 -1.780258 0.982516 -0.000260 11 1 0 -1.780405 -0.564749 -0.893326 12 1 0 -1.780544 -0.564525 0.893198 13 6 0 0.585304 0.662281 -1.232395 14 1 0 1.675414 0.656863 -1.222631 15 1 0 0.216947 0.140916 -2.116107 16 1 0 0.216653 1.688181 -1.223004 17 7 0 0.081971 -0.049187 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090156 1.786526 0.000000 4 H 1.090165 1.786529 1.786519 0.000000 5 C 2.464891 2.686426 3.408865 2.686455 0.000000 6 H 2.686225 3.028379 3.679885 2.445531 1.090162 7 H 3.408877 3.680154 4.232217 3.679914 1.090165 8 H 2.686720 2.446040 3.680231 3.029183 1.090162 9 C 2.464853 3.408851 2.686372 2.686387 2.464880 10 H 2.686454 3.680045 2.445731 3.028769 3.408882 11 H 3.408855 4.232231 3.679992 3.679972 2.686385 12 H 2.686361 3.679973 3.028626 2.445641 2.686498 13 C 2.464854 2.686405 2.686357 3.408858 2.464882 14 H 2.686314 2.445609 3.028515 3.679964 2.686587 15 H 3.408856 3.679943 3.680024 4.232238 2.686306 16 H 2.686526 3.028906 2.445791 3.680092 3.408889 17 N 1.509408 2.128904 2.128880 2.128907 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786516 0.000000 8 H 1.786508 1.786508 0.000000 9 C 2.686708 2.686171 3.408885 0.000000 10 H 3.680273 3.679812 4.232269 1.090162 0.000000 11 H 3.029070 2.445407 3.679868 1.090160 1.786503 12 H 2.446116 3.028455 3.680222 1.090163 1.786506 13 C 3.408894 2.686669 2.686192 2.464873 2.686372 14 H 3.680030 3.029329 2.445646 3.408890 3.679934 15 H 3.680082 2.445861 3.028172 2.686552 3.028849 16 H 4.232285 3.680143 3.679936 2.686310 2.445550 17 N 2.128949 2.128919 2.128942 1.509417 2.128921 11 12 13 14 15 11 H 0.000000 12 H 1.786525 0.000000 13 C 2.686476 3.408877 0.000000 14 H 3.680145 4.232277 1.090167 0.000000 15 H 2.445929 3.680154 1.090163 1.786513 0.000000 16 H 3.028633 3.679917 1.090166 1.786505 1.786522 17 N 2.128921 2.128923 1.509424 2.128950 2.128925 16 17 16 H 0.000000 17 N 2.128933 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671348 -0.106211 1.347717 2 1 0 -0.351272 0.730891 1.968415 3 1 0 -1.751958 -0.075430 1.207099 4 1 0 -0.381753 -1.048605 1.813001 5 6 0 1.498155 -0.041303 0.179499 6 1 0 1.770914 -0.983941 0.654354 7 1 0 1.973069 0.035462 -0.798777 8 1 0 1.801455 0.795615 0.808808 9 6 0 -0.434402 -1.153829 -0.870808 10 1 0 -1.516852 -1.114870 -0.994240 11 1 0 0.055620 -1.067950 -1.840835 12 1 0 -0.146735 -2.088079 -0.388231 13 6 0 -0.392406 1.301341 -0.656402 14 1 0 -0.074762 2.127538 -0.020033 15 1 0 0.097428 1.368344 -1.628014 16 1 0 -1.475175 1.321065 -0.781642 17 7 0 0.000004 -0.000005 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175148 4.6174752 4.6174167 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907663931 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.599917 0.589252 -0.386015 -0.379307 Ang= 106.27 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272420 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002776 -0.000010843 -0.000003590 2 1 0.000001898 0.000002252 0.000005445 3 1 -0.000000200 0.000006785 0.000008612 4 1 0.000001524 0.000004855 0.000003185 5 6 -0.000002358 -0.000000899 -0.000004422 6 1 -0.000005271 0.000000338 -0.000000221 7 1 0.000003688 0.000001250 -0.000001971 8 1 0.000002083 0.000001090 0.000002083 9 6 0.000002633 0.000002115 0.000006716 10 1 -0.000000986 0.000001314 -0.000001266 11 1 -0.000003510 -0.000000337 -0.000000973 12 1 -0.000000785 -0.000004679 -0.000001623 13 6 -0.000000619 -0.000000481 0.000001957 14 1 -0.000002502 -0.000003354 0.000002248 15 1 0.000000126 -0.000000517 -0.000001647 16 1 -0.000000114 -0.000001788 0.000004372 17 7 0.000001616 0.000002898 -0.000018902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018902 RMS 0.000004283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014583 RMS 0.000003360 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.31D-06 DEPred=-5.33D-08 R=-2.45D+01 Trust test=-2.45D+01 RLast= 2.79D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00230 0.00284 0.04702 Eigenvalues --- 0.04734 0.04739 0.05807 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05849 Eigenvalues --- 0.13053 0.14385 0.14414 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16683 0.28345 Eigenvalues --- 0.28519 0.28686 0.33394 0.36779 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.67750344D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.53171 0.51997 -0.05092 -0.00076 Iteration 1 RMS(Cart)= 0.00017564 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R2 2.06010 0.00001 0.00001 0.00000 0.00001 2.06010 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85237 0.00001 0.00001 0.00000 0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 0.00000 -0.00003 0.00001 -0.00002 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R13 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.85240 -0.00001 -0.00002 -0.00002 -0.00003 2.85237 A1 1.92069 -0.00001 -0.00001 -0.00002 -0.00002 1.92066 A2 1.92068 -0.00001 -0.00002 0.00001 -0.00002 1.92066 A3 1.90049 0.00001 0.00001 0.00002 0.00003 1.90051 A4 1.92067 -0.00001 -0.00002 -0.00002 -0.00004 1.92063 A5 1.90046 0.00001 0.00001 0.00002 0.00003 1.90049 A6 1.90049 0.00001 0.00003 -0.00001 0.00002 1.90051 A7 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A8 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90052 0.00000 0.00001 -0.00002 -0.00001 1.90051 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.90048 0.00000 0.00000 0.00002 0.00001 1.90049 A12 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A13 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92063 A14 1.92064 0.00000 0.00001 -0.00001 0.00001 1.92065 A15 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A16 1.92068 0.00000 -0.00003 0.00001 -0.00002 1.92066 A17 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A18 1.90050 0.00000 0.00002 -0.00002 0.00000 1.90050 A19 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92064 A20 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A21 1.90053 0.00000 0.00001 -0.00003 -0.00001 1.90051 A22 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A23 1.90050 0.00000 0.00000 0.00000 0.00001 1.90051 A24 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A25 1.91066 0.00000 0.00001 -0.00001 -0.00001 1.91065 A26 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A27 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91063 A30 1.91063 0.00000 -0.00003 0.00004 0.00002 1.91065 D1 1.04717 0.00000 -0.00030 0.00034 0.00004 1.04721 D2 3.14158 0.00000 -0.00029 0.00031 0.00002 -3.14158 D3 -1.04722 0.00000 -0.00031 0.00036 0.00005 -1.04718 D4 3.14157 0.00000 -0.00029 0.00034 0.00005 -3.14157 D5 -1.04720 0.00000 -0.00029 0.00031 0.00003 -1.04718 D6 1.04718 0.00000 -0.00031 0.00036 0.00005 1.04723 D7 -1.04723 0.00000 -0.00029 0.00032 0.00003 -1.04720 D8 1.04718 0.00000 -0.00028 0.00030 0.00002 1.04719 D9 3.14156 0.00000 -0.00030 0.00035 0.00004 -3.14159 D10 1.04667 0.00000 0.00017 0.00030 0.00046 1.04714 D11 -1.04773 0.00000 0.00015 0.00033 0.00048 -1.04725 D12 3.14106 0.00000 0.00018 0.00028 0.00047 3.14153 D13 3.14107 0.00000 0.00016 0.00031 0.00047 3.14154 D14 1.04667 0.00000 0.00015 0.00033 0.00048 1.04715 D15 -1.04772 0.00000 0.00018 0.00029 0.00047 -1.04726 D16 -1.04774 0.00000 0.00015 0.00032 0.00047 -1.04726 D17 3.14105 0.00000 0.00014 0.00035 0.00049 3.14153 D18 1.04665 0.00000 0.00017 0.00030 0.00047 1.04713 D19 1.04729 0.00000 -0.00020 0.00014 -0.00006 1.04723 D20 -3.14147 0.00000 -0.00019 0.00011 -0.00008 -3.14155 D21 -1.04708 0.00000 -0.00020 0.00012 -0.00008 -1.04716 D22 -3.14151 0.00000 -0.00020 0.00014 -0.00006 -3.14157 D23 -1.04709 0.00000 -0.00019 0.00012 -0.00008 -1.04717 D24 1.04730 0.00000 -0.00020 0.00012 -0.00008 1.04722 D25 -1.04709 0.00000 -0.00022 0.00015 -0.00007 -1.04717 D26 1.04733 0.00000 -0.00021 0.00012 -0.00009 1.04724 D27 -3.14146 0.00000 -0.00022 0.00013 -0.00009 -3.14156 D28 1.04695 0.00000 0.00025 -0.00018 0.00008 1.04702 D29 -1.04747 0.00000 0.00024 -0.00015 0.00009 -1.04738 D30 3.14132 0.00000 0.00025 -0.00016 0.00009 3.14141 D31 3.14134 0.00000 0.00025 -0.00018 0.00007 3.14141 D32 1.04693 0.00000 0.00023 -0.00015 0.00008 1.04701 D33 -1.04747 0.00000 0.00025 -0.00016 0.00008 -1.04738 D34 -1.04744 0.00000 0.00024 -0.00016 0.00008 -1.04736 D35 3.14134 0.00000 0.00022 -0.00013 0.00009 3.14143 D36 1.04694 0.00000 0.00024 -0.00014 0.00009 1.04703 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000869 0.000060 NO RMS Displacement 0.000176 0.000040 NO Predicted change in Energy=-8.407289D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585135 0.662353 1.232423 2 1 0 1.675242 0.656712 1.222915 3 1 0 0.216665 1.688308 1.222801 4 1 0 0.216453 0.141199 2.116125 5 6 0 0.584916 -1.472342 0.000065 6 1 0 0.216287 -1.976933 0.893348 7 1 0 0.216264 -1.977007 -0.893168 8 1 0 1.675024 -1.461458 0.000047 9 6 0 -1.427443 -0.048985 -0.000060 10 1 0 -1.780278 0.982499 -0.000150 11 1 0 -1.780443 -0.564713 -0.893293 12 1 0 -1.780501 -0.564596 0.893219 13 6 0 0.585267 0.662248 -1.232427 14 1 0 1.675373 0.656743 -1.222722 15 1 0 0.216824 0.140914 -2.116123 16 1 0 0.216690 1.688170 -1.223000 17 7 0 0.081968 -0.049180 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090159 1.786515 0.000000 4 H 1.090163 1.786516 1.786498 0.000000 5 C 2.464879 2.686455 3.408871 2.686446 0.000000 6 H 2.686419 3.028737 3.680017 2.445745 1.090162 7 H 3.408874 3.680067 4.232240 3.680033 1.090163 8 H 2.686481 2.445823 3.680077 3.028816 1.090162 9 C 2.464850 3.408860 2.686385 2.686411 2.464860 10 H 2.686431 3.680032 2.445721 3.028752 3.408869 11 H 3.408859 4.232254 3.679999 3.680015 2.686411 12 H 2.686392 3.680007 3.028675 2.445705 2.686434 13 C 2.464851 2.686407 2.686413 3.408859 2.464856 14 H 2.686334 2.445637 3.028620 3.679964 2.686505 15 H 3.408858 3.679973 3.680060 4.232248 2.686324 16 H 2.686477 3.028825 2.445801 3.680065 3.408859 17 N 1.509413 2.128927 2.128909 2.128926 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786516 0.000000 8 H 1.786509 1.786505 0.000000 9 C 2.686449 2.686389 3.408868 0.000000 10 H 3.680061 3.679991 4.232261 1.090161 0.000000 11 H 3.028760 2.445694 3.680008 1.090160 1.786496 12 H 2.445784 3.028722 3.680051 1.090162 1.786508 13 C 3.408862 2.686434 2.686390 2.464869 2.686423 14 H 3.680073 3.028902 2.445801 3.408874 3.679990 15 H 3.679971 2.445651 3.028550 2.686521 3.028865 16 H 4.232246 3.679988 3.680046 2.686347 2.445652 17 N 2.128931 2.128920 2.128933 1.509411 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786512 0.000000 13 C 2.686453 3.408868 0.000000 14 H 3.680102 4.232251 1.090164 0.000000 15 H 2.445873 3.680108 1.090164 1.786508 0.000000 16 H 3.028651 3.679961 1.090163 1.786505 1.786525 17 N 2.128924 2.128918 1.509407 2.128923 2.128917 16 17 16 H 0.000000 17 N 2.128910 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997214 0.540027 0.996123 2 1 0 -0.526817 1.339957 1.568217 3 1 0 -1.862118 0.925636 0.456036 4 1 0 -1.302289 -0.266691 1.662900 5 6 0 1.203998 -0.537857 0.734468 6 1 0 0.881854 -1.336178 1.403318 7 1 0 1.917389 -0.925133 0.006769 8 1 0 1.657384 0.270429 1.308549 9 6 0 -0.638363 -1.109433 -0.799983 10 1 0 -1.506032 -0.710998 -1.326150 11 1 0 0.089352 -1.492259 -1.515751 12 1 0 -0.946244 -1.903336 -0.119261 13 6 0 0.431581 1.107263 -0.930604 14 1 0 0.890746 1.902859 -0.343535 15 1 0 1.151144 0.707315 -1.645257 16 1 0 -0.444387 1.488389 -1.455845 17 7 0 0.000000 0.000001 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175323 4.6175112 4.6174510 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0913511514 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955198 0.111536 0.172274 0.213257 Ang= 34.43 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274931 A.U. after 7 cycles NFock= 7 Conv=0.11D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007685 -0.000000540 0.000012981 2 1 -0.000004636 -0.000000372 -0.000006257 3 1 -0.000002096 0.000005932 0.000004825 4 1 -0.000001172 -0.000002435 -0.000002210 5 6 -0.000001658 -0.000002703 0.000005747 6 1 -0.000000577 0.000001319 -0.000002064 7 1 0.000001992 -0.000001527 -0.000002718 8 1 0.000004381 0.000001142 0.000000074 9 6 -0.000011511 0.000003686 -0.000001596 10 1 0.000003898 -0.000001007 0.000003957 11 1 0.000002322 -0.000000062 -0.000002690 12 1 -0.000002691 -0.000004639 -0.000000465 13 6 -0.000002396 0.000003516 -0.000009422 14 1 0.000000515 0.000003077 0.000001965 15 1 -0.000001138 -0.000000375 0.000004709 16 1 0.000002101 0.000001771 0.000004179 17 7 0.000004980 -0.000006784 -0.000011016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012981 RMS 0.000004495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009625 RMS 0.000003075 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-06 DEPred=-8.41D-09 R= 2.99D+02 TightC=F SS= 1.41D+00 RLast= 1.47D-03 DXNew= 4.2426D-01 4.4004D-03 Trust test= 2.99D+02 RLast= 1.47D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00100 0.00227 0.00230 0.00432 0.04653 Eigenvalues --- 0.04734 0.04839 0.05781 0.05820 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05984 Eigenvalues --- 0.13703 0.14384 0.14893 0.15617 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24406 0.28472 Eigenvalues --- 0.28503 0.30488 0.33489 0.36620 0.37214 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.41054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.92634787D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.34960 0.13690 0.56860 -0.05464 -0.00046 Iteration 1 RMS(Cart)= 0.00012875 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R2 2.06010 0.00001 0.00000 0.00000 0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00001 0.00001 0.00000 0.00000 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 -0.00002 0.00001 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00001 -0.00001 0.00000 2.85237 R13 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R16 2.85237 0.00000 0.00001 -0.00002 -0.00001 2.85235 A1 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92066 A2 1.92066 0.00001 -0.00001 0.00002 0.00001 1.92067 A3 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90050 A4 1.92063 0.00000 0.00001 -0.00002 -0.00001 1.92063 A5 1.90049 0.00001 -0.00001 0.00003 0.00002 1.90052 A6 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A7 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A8 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90051 0.00000 0.00001 -0.00003 -0.00001 1.90050 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.90049 0.00000 -0.00001 0.00003 0.00001 1.90051 A12 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A13 1.92063 0.00000 0.00001 0.00000 0.00000 1.92064 A14 1.92065 0.00000 0.00002 -0.00001 0.00000 1.92065 A15 1.90051 -0.00001 -0.00002 0.00001 -0.00001 1.90051 A16 1.92066 0.00000 -0.00002 0.00001 0.00000 1.92065 A17 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A18 1.90050 0.00000 0.00002 -0.00001 0.00001 1.90051 A19 1.92064 0.00000 -0.00001 0.00002 0.00001 1.92065 A20 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92063 A21 1.90051 0.00000 0.00002 -0.00002 0.00000 1.90051 A22 1.92067 0.00000 -0.00001 0.00002 0.00001 1.92069 A23 1.90051 -0.00001 0.00000 0.00000 -0.00001 1.90050 A24 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90049 A25 1.91065 -0.00001 0.00001 -0.00003 -0.00002 1.91063 A26 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A30 1.91065 0.00000 -0.00004 0.00004 0.00000 1.91065 D1 1.04721 0.00000 -0.00035 0.00053 0.00018 1.04739 D2 -3.14158 0.00000 -0.00033 0.00051 0.00018 -3.14141 D3 -1.04718 0.00000 -0.00037 0.00055 0.00018 -1.04700 D4 -3.14157 0.00000 -0.00035 0.00053 0.00018 -3.14139 D5 -1.04718 0.00000 -0.00033 0.00050 0.00017 -1.04700 D6 1.04723 0.00000 -0.00037 0.00055 0.00017 1.04740 D7 -1.04720 0.00000 -0.00034 0.00052 0.00018 -1.04702 D8 1.04719 0.00000 -0.00032 0.00050 0.00018 1.04737 D9 -3.14159 0.00000 -0.00036 0.00054 0.00018 -3.14141 D10 1.04714 0.00000 -0.00012 0.00031 0.00019 1.04733 D11 -1.04725 0.00000 -0.00014 0.00034 0.00020 -1.04705 D12 3.14153 0.00000 -0.00011 0.00029 0.00019 -3.14147 D13 3.14154 0.00000 -0.00013 0.00032 0.00019 -3.14145 D14 1.04715 0.00000 -0.00015 0.00035 0.00020 1.04735 D15 -1.04726 0.00000 -0.00011 0.00030 0.00019 -1.04707 D16 -1.04726 0.00000 -0.00014 0.00034 0.00020 -1.04706 D17 3.14153 0.00000 -0.00016 0.00037 0.00020 -3.14145 D18 1.04713 0.00000 -0.00012 0.00032 0.00020 1.04732 D19 1.04723 0.00000 -0.00018 -0.00005 -0.00023 1.04700 D20 -3.14155 0.00000 -0.00016 -0.00009 -0.00025 3.14138 D21 -1.04716 0.00000 -0.00016 -0.00007 -0.00023 -1.04739 D22 -3.14157 0.00000 -0.00019 -0.00005 -0.00023 3.14138 D23 -1.04717 0.00000 -0.00016 -0.00009 -0.00025 -1.04742 D24 1.04722 0.00000 -0.00017 -0.00006 -0.00023 1.04699 D25 -1.04717 0.00000 -0.00020 -0.00004 -0.00023 -1.04740 D26 1.04724 0.00000 -0.00017 -0.00008 -0.00025 1.04699 D27 -3.14156 0.00000 -0.00018 -0.00005 -0.00024 3.14139 D28 1.04702 0.00000 0.00023 -0.00018 0.00005 1.04707 D29 -1.04738 0.00000 0.00021 -0.00014 0.00006 -1.04732 D30 3.14141 0.00000 0.00022 -0.00017 0.00005 3.14146 D31 3.14141 0.00000 0.00023 -0.00018 0.00005 3.14146 D32 1.04701 0.00000 0.00020 -0.00014 0.00006 1.04707 D33 -1.04738 0.00000 0.00022 -0.00016 0.00005 -1.04733 D34 -1.04736 0.00000 0.00021 -0.00015 0.00006 -1.04730 D35 3.14143 0.00000 0.00019 -0.00011 0.00007 3.14150 D36 1.04703 0.00000 0.00020 -0.00014 0.00006 1.04709 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000465 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-5.816863D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585150 0.662376 1.232396 2 1 0 1.675253 0.656873 1.222771 3 1 0 0.216555 1.688291 1.222866 4 1 0 0.216622 0.141140 2.116110 5 6 0 0.584907 -1.472341 0.000108 6 1 0 0.216113 -1.976941 0.893315 7 1 0 0.216422 -1.976993 -0.893200 8 1 0 1.675015 -1.461458 0.000293 9 6 0 -1.427446 -0.048973 -0.000059 10 1 0 -1.780265 0.982514 0.000069 11 1 0 -1.780453 -0.564511 -0.893399 12 1 0 -1.780512 -0.564770 0.893111 13 6 0 0.585258 0.662212 -1.232452 14 1 0 1.675363 0.656654 -1.222776 15 1 0 0.216759 0.140884 -2.116125 16 1 0 0.216738 1.688153 -1.223013 17 7 0 0.081964 -0.049179 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090162 1.786511 0.000000 4 H 1.090161 1.786516 1.786494 0.000000 5 C 2.464863 2.686506 3.408873 2.686340 0.000000 6 H 2.686478 3.028962 3.680018 2.445710 1.090160 7 H 3.408869 3.680051 4.232262 3.680005 1.090162 8 H 2.686365 2.445768 3.680042 3.028517 1.090163 9 C 2.464855 3.408853 2.686331 2.686499 2.464861 10 H 2.686318 3.679897 2.445535 3.028711 3.408863 11 H 3.408861 4.232240 3.679909 3.680135 2.686529 12 H 2.686515 3.680136 3.028745 2.445931 2.686326 13 C 2.464848 2.686306 2.686516 3.408853 2.464857 14 H 2.686348 2.445547 3.028788 3.679924 2.686476 15 H 3.408850 3.679902 3.680126 4.232235 2.686349 16 H 2.686443 3.028641 2.445879 3.680081 3.408855 17 N 1.509416 2.128915 2.128931 2.128926 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786507 1.786505 0.000000 9 C 2.686348 2.686497 3.408868 0.000000 10 H 3.679917 3.680132 4.232252 1.090159 0.000000 11 H 3.028792 2.445939 3.680144 1.090160 1.786496 12 H 2.445556 3.028701 3.679925 1.090162 1.786507 13 C 3.408854 2.686361 2.686486 2.464865 2.686522 14 H 3.680091 3.028733 2.445873 3.408867 3.680067 15 H 3.679934 2.445598 3.028735 2.686483 3.028980 16 H 4.232229 3.679955 3.680095 2.686367 2.445787 17 N 2.128919 2.128927 2.128930 1.509411 2.128917 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686335 3.408867 0.000000 14 H 3.679999 4.232248 1.090162 0.000000 15 H 2.445709 3.680019 1.090162 1.786510 0.000000 16 H 3.028516 3.680034 1.090161 1.786499 1.786530 17 N 2.128921 2.128924 1.509401 2.128913 2.128903 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516069 0.922227 1.077721 2 1 0 0.313500 1.517223 1.460138 3 1 0 -1.277440 1.574398 0.649420 4 1 0 -0.946317 0.322018 1.879648 5 6 0 1.055791 -0.909863 0.579473 6 1 0 0.613142 -1.495947 1.385089 7 1 0 1.421750 -1.571133 -0.206180 8 1 0 1.873138 -0.300788 0.966028 9 6 0 -1.139086 -0.830607 -0.539355 10 1 0 -1.895570 -0.164699 -0.954981 11 1 0 -0.756260 -1.492435 -1.316449 12 1 0 -1.564529 -1.417371 0.274992 13 6 0 0.599366 0.818241 -1.117835 14 1 0 1.420230 1.414005 -0.718209 15 1 0 0.968879 0.143464 -1.890227 16 1 0 -0.170543 1.471274 -1.529220 17 7 0 0.000001 -0.000001 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175247 4.6175208 4.6174826 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0916030872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976860 0.044009 -0.095205 0.186398 Ang= 24.70 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272640 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002694 -0.000006427 -0.000003887 2 1 0.000002912 0.000000951 0.000007749 3 1 0.000001661 0.000005615 -0.000004080 4 1 0.000000214 -0.000003283 0.000001917 5 6 0.000000188 -0.000004813 0.000000647 6 1 0.000000719 0.000000753 0.000001635 7 1 -0.000001179 -0.000002136 -0.000000470 8 1 0.000001272 0.000003854 0.000001688 9 6 -0.000003123 0.000002569 -0.000000131 10 1 0.000000892 0.000004154 -0.000002947 11 1 -0.000004046 -0.000006128 -0.000003583 12 1 0.000000214 -0.000001989 0.000001868 13 6 -0.000001207 0.000003583 -0.000008357 14 1 0.000001849 -0.000001008 -0.000002828 15 1 0.000001921 0.000001068 -0.000000722 16 1 -0.000000139 0.000001531 0.000002392 17 7 0.000000546 0.000001708 0.000009110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009110 RMS 0.000003328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011016 RMS 0.000002911 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.29D-06 DEPred=-5.82D-09 R=-3.94D+02 Trust test=-3.94D+02 RLast= 1.08D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00198 0.00232 0.00327 0.00734 0.04584 Eigenvalues --- 0.04756 0.04836 0.05747 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05824 0.05884 0.05986 Eigenvalues --- 0.12774 0.14395 0.14982 0.15879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16118 0.18410 0.23650 0.28505 Eigenvalues --- 0.28609 0.31192 0.32953 0.36780 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37534 0.38163 0.39504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.46729392D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.41053 0.30108 0.05096 0.25709 -0.01965 Iteration 1 RMS(Cart)= 0.00010305 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 0.00001 -0.00001 0.00001 2.85239 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00001 0.00000 0.00001 2.85240 R9 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R10 2.06010 0.00001 0.00000 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00002 0.00000 0.00002 2.85239 R13 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R16 2.85235 0.00001 0.00002 0.00000 0.00003 2.85238 A1 1.92066 0.00000 0.00001 -0.00002 0.00000 1.92065 A2 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A3 1.90050 0.00001 0.00000 0.00001 0.00001 1.90051 A4 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A5 1.90052 0.00000 -0.00002 0.00002 -0.00001 1.90051 A6 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A7 1.92066 0.00000 0.00000 0.00000 0.00001 1.92067 A8 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A10 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90051 0.00000 -0.00002 0.00003 0.00001 1.90052 A12 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A13 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A14 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A15 1.90051 0.00000 -0.00001 -0.00001 -0.00002 1.90049 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A18 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A21 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A22 1.92069 0.00000 -0.00001 0.00001 0.00001 1.92069 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90049 0.00000 -0.00001 -0.00001 -0.00001 1.90048 A25 1.91063 0.00000 0.00002 -0.00003 -0.00002 1.91061 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91064 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91065 0.00000 -0.00002 0.00001 -0.00001 1.91064 D1 1.04739 0.00000 -0.00026 0.00009 -0.00017 1.04722 D2 -3.14141 0.00000 -0.00025 0.00008 -0.00017 -3.14158 D3 -1.04700 0.00000 -0.00027 0.00009 -0.00019 -1.04719 D4 -3.14139 0.00000 -0.00026 0.00009 -0.00018 -3.14157 D5 -1.04700 0.00000 -0.00025 0.00007 -0.00018 -1.04718 D6 1.04740 0.00000 -0.00027 0.00008 -0.00019 1.04722 D7 -1.04702 0.00000 -0.00026 0.00010 -0.00016 -1.04718 D8 1.04737 0.00000 -0.00025 0.00008 -0.00016 1.04721 D9 -3.14141 0.00000 -0.00027 0.00009 -0.00018 -3.14158 D10 1.04733 0.00000 -0.00016 0.00002 -0.00014 1.04719 D11 -1.04705 0.00000 -0.00018 0.00004 -0.00014 -1.04719 D12 -3.14147 0.00000 -0.00015 0.00002 -0.00014 3.14158 D13 -3.14145 0.00000 -0.00017 0.00003 -0.00013 -3.14159 D14 1.04735 0.00000 -0.00018 0.00005 -0.00013 1.04722 D15 -1.04707 0.00000 -0.00016 0.00003 -0.00013 -1.04720 D16 -1.04706 0.00000 -0.00018 0.00005 -0.00013 -1.04719 D17 -3.14145 0.00000 -0.00019 0.00007 -0.00013 -3.14157 D18 1.04732 0.00000 -0.00017 0.00004 -0.00012 1.04720 D19 1.04700 0.00000 0.00005 0.00007 0.00012 1.04712 D20 3.14138 0.00000 0.00007 0.00004 0.00011 3.14150 D21 -1.04739 0.00000 0.00006 0.00007 0.00013 -1.04727 D22 3.14138 0.00000 0.00005 0.00008 0.00013 3.14151 D23 -1.04742 0.00000 0.00007 0.00005 0.00012 -1.04731 D24 1.04699 0.00000 0.00006 0.00007 0.00013 1.04712 D25 -1.04740 0.00000 0.00004 0.00008 0.00013 -1.04727 D26 1.04699 0.00000 0.00006 0.00005 0.00011 1.04710 D27 3.14139 0.00000 0.00005 0.00008 0.00013 3.14152 D28 1.04707 0.00000 0.00007 0.00006 0.00013 1.04720 D29 -1.04732 0.00000 0.00006 0.00008 0.00014 -1.04718 D30 3.14146 0.00000 0.00007 0.00006 0.00013 3.14159 D31 3.14146 0.00000 0.00007 0.00006 0.00013 -3.14159 D32 1.04707 0.00000 0.00005 0.00009 0.00014 1.04721 D33 -1.04733 0.00000 0.00007 0.00006 0.00013 -1.04720 D34 -1.04730 0.00000 0.00006 0.00007 0.00013 -1.04717 D35 3.14150 0.00000 0.00004 0.00010 0.00014 -3.14155 D36 1.04709 0.00000 0.00005 0.00008 0.00013 1.04722 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000316 0.000060 NO RMS Displacement 0.000103 0.000040 NO Predicted change in Energy=-1.734277D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585132 0.662359 1.232413 2 1 0 1.675236 0.656718 1.222898 3 1 0 0.216667 1.688323 1.222799 4 1 0 0.216454 0.141189 2.116108 5 6 0 0.584939 -1.472341 0.000105 6 1 0 0.216260 -1.976907 0.893380 7 1 0 0.216367 -1.977044 -0.893140 8 1 0 1.675048 -1.461415 0.000173 9 6 0 -1.427455 -0.048996 -0.000078 10 1 0 -1.780271 0.982494 -0.000064 11 1 0 -1.780449 -0.564639 -0.893367 12 1 0 -1.780519 -0.564702 0.893147 13 6 0 0.585250 0.662248 -1.232454 14 1 0 1.675357 0.656601 -1.222852 15 1 0 0.216650 0.141008 -2.116136 16 1 0 0.216813 1.688220 -1.222916 17 7 0 0.081965 -0.049183 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090166 1.786514 0.000000 4 H 1.090164 1.786515 1.786512 0.000000 5 C 2.464858 2.686422 3.408871 2.686396 0.000000 6 H 2.686398 3.028725 3.680004 2.445689 1.090161 7 H 3.408873 3.680030 4.232271 3.680011 1.090165 8 H 2.686401 2.445719 3.680019 3.028699 1.090164 9 C 2.464867 3.408870 2.686419 2.686420 2.464881 10 H 2.686376 3.679986 2.445680 3.028678 3.408875 11 H 3.408877 4.232263 3.680010 3.680048 2.686498 12 H 2.686463 3.680061 3.028787 2.445776 2.686396 13 C 2.464867 2.686420 2.686438 3.408867 2.464887 14 H 2.686438 2.445750 3.028768 3.680040 2.686453 15 H 3.408866 3.680024 3.680037 4.232243 2.686449 16 H 2.686390 3.028696 2.445715 3.679998 3.408877 17 N 1.509420 2.128926 2.128931 2.128921 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786509 1.786514 0.000000 9 C 2.686430 2.686462 3.408879 0.000000 10 H 3.680005 3.680083 4.232248 1.090161 0.000000 11 H 3.028830 2.445845 3.680093 1.090164 1.786508 12 H 2.445700 3.028710 3.680006 1.090165 1.786517 13 C 3.408880 2.686460 2.686442 2.464873 2.686453 14 H 3.680050 3.028770 2.445768 3.408883 3.680052 15 H 3.680048 2.445784 3.028770 2.686426 3.028787 16 H 4.232241 3.680069 3.680026 2.686423 2.445764 17 N 2.128922 2.128940 2.128923 1.509420 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686403 3.408878 0.000000 14 H 3.680025 4.232271 1.090164 0.000000 15 H 2.445712 3.680013 1.090161 1.786510 0.000000 16 H 3.028702 3.680043 1.090163 1.786501 1.786535 17 N 2.128934 2.128931 1.509415 2.128934 2.128915 16 17 16 H 0.000000 17 N 2.128906 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293435 0.219253 1.464288 2 1 0 0.733914 1.208282 1.591765 3 1 0 -0.638765 0.150238 2.025271 4 1 0 0.991004 -0.546967 1.803051 5 6 0 1.283044 0.092845 -0.789646 6 1 0 1.972912 -0.672393 -0.433357 7 1 0 1.060438 -0.066776 -1.844836 8 1 0 1.715853 1.082852 -0.644662 9 6 0 -0.610897 -1.366918 -0.191553 10 1 0 -1.536039 -1.423618 0.382337 11 1 0 -0.818924 -1.515205 -1.251361 12 1 0 0.093714 -2.120837 0.159999 13 6 0 -0.965579 1.054818 -0.483090 14 1 0 -0.515329 2.037368 -0.340514 15 1 0 -1.170767 0.887715 -1.540647 16 1 0 -1.887990 0.979338 0.093031 17 7 0 -0.000005 0.000002 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174945 4.6174682 4.6174355 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906980999 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.823394 -0.198341 -0.412720 -0.335179 Ang= -69.15 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273815 A.U. after 6 cycles NFock= 6 Conv=0.79D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004908 -0.000000469 0.000001195 2 1 0.000004151 -0.000002123 -0.000000594 3 1 -0.000000072 0.000000059 0.000000148 4 1 0.000001455 -0.000002046 -0.000000336 5 6 -0.000002228 -0.000003723 -0.000002067 6 1 -0.000004139 -0.000001666 -0.000000522 7 1 -0.000002427 0.000001631 0.000001882 8 1 -0.000001192 0.000005287 -0.000000152 9 6 -0.000003448 0.000002675 -0.000000787 10 1 -0.000003125 0.000001196 0.000001120 11 1 -0.000001587 0.000001526 -0.000002888 12 1 0.000002024 -0.000000059 0.000001201 13 6 0.000002213 -0.000002390 0.000001860 14 1 0.000001135 -0.000001730 0.000001583 15 1 -0.000002423 0.000003638 -0.000002442 16 1 -0.000000933 -0.000000297 -0.000004172 17 7 0.000015503 -0.000001509 0.000004971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015503 RMS 0.000003198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008587 RMS 0.000002134 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.18D-06 DEPred=-1.73D-09 R= 6.78D+02 TightC=F SS= 1.41D+00 RLast= 8.59D-04 DXNew= 2.1213D-01 2.5770D-03 Trust test= 6.78D+02 RLast= 8.59D-04 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00172 0.00226 0.00368 0.00727 0.04390 Eigenvalues --- 0.04753 0.04978 0.05646 0.05816 0.05823 Eigenvalues --- 0.05823 0.05823 0.05832 0.05973 0.06223 Eigenvalues --- 0.12544 0.14401 0.14798 0.15400 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17571 0.22881 0.26039 0.28375 Eigenvalues --- 0.29096 0.31021 0.34421 0.36608 0.36918 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37549 0.37949 0.49793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.76057212D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.59107 0.26753 0.15185 -0.10861 0.09816 Iteration 1 RMS(Cart)= 0.00008877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00002 -0.00003 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00002 -0.00003 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85239 0.00001 0.00002 0.00000 0.00002 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06010 R15 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R16 2.85238 0.00000 0.00001 0.00000 0.00001 2.85240 A1 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A2 1.92066 0.00000 0.00000 -0.00002 -0.00001 1.92065 A3 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A4 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A5 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A6 1.90050 0.00000 0.00000 -0.00002 -0.00001 1.90048 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92065 0.00000 0.00001 0.00001 0.00002 1.92066 A9 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90049 A10 1.92065 0.00000 0.00000 0.00002 0.00003 1.92068 A11 1.90052 0.00000 -0.00001 0.00003 0.00002 1.90053 A12 1.90049 -0.00001 0.00000 -0.00005 -0.00006 1.90044 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92066 0.00000 0.00001 0.00000 0.00000 1.92066 A15 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A16 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A17 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A18 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90048 A19 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A20 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92064 A21 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A22 1.92069 -0.00001 0.00000 -0.00002 -0.00002 1.92067 A23 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A24 1.90048 0.00000 0.00000 0.00001 0.00000 1.90048 A25 1.91061 0.00000 0.00001 -0.00004 -0.00003 1.91058 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A28 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A29 1.91065 0.00000 -0.00001 0.00002 0.00002 1.91067 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 1.04722 0.00000 -0.00001 0.00005 0.00004 1.04726 D2 -3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14156 D3 -1.04719 0.00000 0.00000 0.00003 0.00002 -1.04716 D4 -3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14152 D5 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D6 1.04722 0.00000 0.00000 0.00003 0.00003 1.04724 D7 -1.04718 0.00000 -0.00001 0.00007 0.00006 -1.04712 D8 1.04721 0.00000 -0.00001 0.00005 0.00004 1.04724 D9 -3.14158 0.00000 -0.00001 0.00005 0.00005 -3.14154 D10 1.04719 0.00000 0.00007 0.00002 0.00009 1.04727 D11 -1.04719 0.00000 0.00006 0.00004 0.00011 -1.04709 D12 3.14158 0.00000 0.00007 0.00004 0.00011 -3.14150 D13 -3.14159 0.00000 0.00006 0.00003 0.00009 -3.14149 D14 1.04722 0.00000 0.00006 0.00005 0.00011 1.04733 D15 -1.04720 0.00000 0.00007 0.00005 0.00011 -1.04708 D16 -1.04719 0.00000 0.00006 0.00004 0.00010 -1.04709 D17 -3.14157 0.00000 0.00006 0.00007 0.00012 -3.14145 D18 1.04720 0.00000 0.00006 0.00006 0.00012 1.04732 D19 1.04712 0.00000 -0.00006 -0.00003 -0.00009 1.04703 D20 3.14150 0.00000 -0.00005 -0.00007 -0.00013 3.14137 D21 -1.04727 0.00000 -0.00006 -0.00005 -0.00012 -1.04738 D22 3.14151 0.00000 -0.00007 -0.00001 -0.00008 3.14143 D23 -1.04731 0.00000 -0.00006 -0.00006 -0.00011 -1.04742 D24 1.04712 0.00000 -0.00007 -0.00003 -0.00010 1.04702 D25 -1.04727 0.00000 -0.00007 -0.00002 -0.00009 -1.04736 D26 1.04710 0.00000 -0.00006 -0.00007 -0.00013 1.04697 D27 3.14152 0.00000 -0.00007 -0.00005 -0.00012 3.14140 D28 1.04720 0.00000 -0.00001 0.00018 0.00016 1.04736 D29 -1.04718 0.00000 -0.00002 0.00020 0.00017 -1.04701 D30 3.14159 0.00000 -0.00001 0.00019 0.00018 -3.14142 D31 -3.14159 0.00000 -0.00002 0.00019 0.00017 -3.14142 D32 1.04721 0.00000 -0.00002 0.00021 0.00019 1.04740 D33 -1.04720 0.00000 -0.00002 0.00020 0.00019 -1.04701 D34 -1.04717 0.00000 -0.00002 0.00018 0.00016 -1.04701 D35 -3.14155 0.00000 -0.00003 0.00020 0.00017 -3.14138 D36 1.04722 0.00000 -0.00002 0.00019 0.00017 1.04739 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000312 0.000060 NO RMS Displacement 0.000089 0.000040 NO Predicted change in Energy=-1.579249D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585132 0.662361 1.232406 2 1 0 1.675240 0.656746 1.222886 3 1 0 0.216647 1.688324 1.222815 4 1 0 0.216484 0.141151 2.116089 5 6 0 0.584946 -1.472328 0.000144 6 1 0 0.216176 -1.976893 0.893382 7 1 0 0.216480 -1.977042 -0.893138 8 1 0 1.675056 -1.461338 0.000338 9 6 0 -1.427461 -0.049003 -0.000089 10 1 0 -1.780298 0.982481 0.000025 11 1 0 -1.780461 -0.564579 -0.893421 12 1 0 -1.780497 -0.564802 0.893097 13 6 0 0.585244 0.662238 -1.232486 14 1 0 1.675351 0.656445 -1.222979 15 1 0 0.216494 0.141094 -2.116161 16 1 0 0.216941 1.688256 -1.222883 17 7 0 0.081971 -0.049178 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090171 1.786518 0.000000 4 H 1.090164 1.786510 1.786528 0.000000 5 C 2.464826 2.686409 3.408854 2.686317 0.000000 6 H 2.686397 3.028777 3.679992 2.445633 1.090161 7 H 3.408855 3.679996 4.232276 3.679971 1.090163 8 H 2.686266 2.445589 3.679916 3.028499 1.090165 9 C 2.464876 3.408885 2.686427 2.686432 2.464880 10 H 2.686355 3.679978 2.445653 3.028647 3.408881 11 H 3.408894 4.232287 3.680009 3.680080 2.686562 12 H 2.686496 3.680089 3.028840 2.445815 2.686315 13 C 2.464892 2.686443 2.686489 3.408881 2.464903 14 H 2.686546 2.445865 3.028944 3.680108 2.686389 15 H 3.408888 3.680091 3.680039 4.232250 2.686565 16 H 2.686349 3.028603 2.445698 3.679982 3.408887 17 N 1.509418 2.128929 2.128939 2.128908 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786520 1.786530 0.000000 9 C 2.686371 2.686524 3.408856 0.000000 10 H 3.679931 3.680169 4.232225 1.090163 0.000000 11 H 3.028837 2.445981 3.680160 1.090170 1.786517 12 H 2.445547 3.028692 3.679896 1.090167 1.786523 13 C 3.408890 2.686436 2.686470 2.464883 2.686527 14 H 3.680033 3.028590 2.445713 3.408895 3.680157 15 H 3.680110 2.445871 3.028986 2.686352 3.028755 16 H 4.232244 3.680101 3.679988 2.686513 2.445932 17 N 2.128913 2.128945 2.128877 1.509432 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686373 3.408879 0.000000 14 H 3.679965 4.232270 1.090164 0.000000 15 H 2.445586 3.679931 1.090160 1.786513 0.000000 16 H 3.028766 3.680136 1.090162 1.786504 1.786521 17 N 2.128955 2.128924 1.509423 2.128940 2.128929 16 17 16 H 0.000000 17 N 2.128915 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785014 0.387982 1.229443 2 1 0 1.093498 1.429507 1.137140 3 1 0 0.150902 0.262477 2.107294 4 1 0 1.661364 -0.255874 1.306360 5 6 0 0.866566 0.168949 -1.224277 6 1 0 1.742201 -0.473307 -1.128247 7 1 0 0.290894 -0.113447 -2.105928 8 1 0 1.174521 1.212153 -1.297423 9 6 0 -0.434069 -1.441149 0.114217 10 1 0 -1.058599 -1.552459 1.000799 11 1 0 -0.999827 -1.711144 -0.777686 12 1 0 0.451746 -2.070828 0.199664 13 6 0 -1.217510 0.884210 -0.119390 14 1 0 -0.893477 1.921866 -0.201429 15 1 0 -1.777125 0.596015 -1.009459 16 1 0 -1.836004 0.755028 0.768997 17 7 0 -0.000015 0.000008 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175340 4.6174594 4.6173654 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0904053722 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978188 0.034475 -0.193596 -0.066931 Ang= 23.98 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273643 A.U. after 6 cycles NFock= 6 Conv=0.92D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001991 0.000004648 0.000009502 2 1 0.000002916 0.000000300 0.000002036 3 1 0.000000314 -0.000002937 0.000000669 4 1 -0.000000529 0.000002620 -0.000001078 5 6 0.000004873 0.000002771 -0.000001090 6 1 0.000002162 -0.000005223 0.000000362 7 1 -0.000000113 -0.000000426 -0.000000383 8 1 0.000000237 -0.000009134 -0.000000071 9 6 0.000003657 -0.000003243 -0.000000002 10 1 -0.000000011 0.000000194 -0.000000645 11 1 0.000003075 0.000000569 0.000001224 12 1 -0.000002585 0.000004993 -0.000000269 13 6 0.000006379 -0.000000751 0.000003811 14 1 -0.000004574 -0.000005127 0.000005763 15 1 -0.000000810 -0.000003326 0.000004855 16 1 -0.000001933 -0.000000590 0.000002038 17 7 -0.000011067 0.000014661 -0.000026723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026723 RMS 0.000005589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018375 RMS 0.000004107 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.73D-07 DEPred=-1.58D-09 R=-1.09D+02 Trust test=-1.09D+02 RLast= 7.11D-04 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00161 0.00263 0.00367 0.00800 0.04461 Eigenvalues --- 0.04754 0.04994 0.05739 0.05819 0.05823 Eigenvalues --- 0.05823 0.05828 0.05901 0.05972 0.06331 Eigenvalues --- 0.12978 0.13902 0.14597 0.15431 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17044 0.20317 0.23207 0.26435 0.28986 Eigenvalues --- 0.30110 0.33643 0.36184 0.36546 0.36884 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37437 0.37647 0.45244 0.57738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.91212293D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.36974 0.51485 0.09949 0.08780 -0.07188 Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R2 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00001 0.00000 0.00001 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00001 0.00000 0.00001 0.00001 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85241 0.00000 -0.00002 0.00001 -0.00001 2.85241 R13 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 -0.00002 -0.00001 -0.00001 -0.00002 2.85237 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A3 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A4 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A5 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A7 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A8 1.92066 -0.00001 -0.00001 0.00000 -0.00001 1.92066 A9 1.90049 0.00001 0.00000 0.00001 0.00001 1.90051 A10 1.92068 0.00000 -0.00002 0.00001 -0.00001 1.92067 A11 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A12 1.90044 0.00001 0.00004 -0.00001 0.00002 1.90046 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A15 1.90050 0.00000 0.00000 0.00001 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A18 1.90048 0.00000 0.00002 -0.00001 0.00001 1.90049 A19 1.92065 0.00001 0.00000 0.00001 0.00001 1.92066 A20 1.92064 0.00001 0.00000 0.00002 0.00001 1.92065 A21 1.90052 -0.00001 0.00000 -0.00002 -0.00002 1.90050 A22 1.92067 0.00000 0.00001 -0.00001 0.00001 1.92068 A23 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90049 A25 1.91058 0.00000 0.00002 -0.00001 0.00001 1.91059 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91065 0.00000 -0.00001 0.00002 0.00000 1.91066 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91067 0.00000 -0.00001 0.00000 -0.00001 1.91065 A30 1.91063 0.00000 0.00001 0.00000 0.00000 1.91064 D1 1.04726 0.00000 -0.00001 0.00005 0.00004 1.04730 D2 -3.14156 0.00000 0.00001 0.00004 0.00005 -3.14152 D3 -1.04716 0.00000 0.00001 0.00005 0.00005 -1.04711 D4 -3.14152 0.00000 -0.00001 0.00005 0.00004 -3.14148 D5 -1.04716 0.00000 0.00001 0.00004 0.00005 -1.04711 D6 1.04724 0.00000 0.00001 0.00005 0.00005 1.04730 D7 -1.04712 0.00000 -0.00002 0.00006 0.00004 -1.04708 D8 1.04724 0.00000 -0.00001 0.00005 0.00004 1.04729 D9 -3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14149 D10 1.04727 0.00000 -0.00001 -0.00001 -0.00002 1.04725 D11 -1.04709 0.00000 -0.00002 0.00000 -0.00002 -1.04711 D12 -3.14150 0.00000 -0.00002 0.00000 -0.00002 -3.14152 D13 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D14 1.04733 0.00000 -0.00002 0.00000 -0.00003 1.04731 D15 -1.04708 0.00000 -0.00003 0.00000 -0.00002 -1.04711 D16 -1.04709 0.00000 -0.00002 -0.00001 -0.00003 -1.04712 D17 -3.14145 0.00000 -0.00003 0.00000 -0.00003 -3.14148 D18 1.04732 0.00000 -0.00003 0.00000 -0.00003 1.04729 D19 1.04703 0.00000 0.00004 0.00003 0.00007 1.04711 D20 3.14137 0.00000 0.00007 0.00001 0.00008 3.14145 D21 -1.04738 0.00000 0.00006 0.00001 0.00007 -1.04732 D22 3.14143 0.00000 0.00003 0.00004 0.00007 3.14150 D23 -1.04742 0.00000 0.00006 0.00002 0.00008 -1.04734 D24 1.04702 0.00000 0.00005 0.00002 0.00007 1.04708 D25 -1.04736 0.00000 0.00004 0.00004 0.00008 -1.04729 D26 1.04697 0.00000 0.00006 0.00002 0.00009 1.04705 D27 3.14140 0.00000 0.00006 0.00002 0.00007 3.14148 D28 1.04736 0.00000 -0.00011 0.00009 -0.00002 1.04734 D29 -1.04701 0.00000 -0.00012 0.00010 -0.00002 -1.04703 D30 -3.14142 0.00000 -0.00012 0.00010 -0.00002 -3.14144 D31 -3.14142 0.00000 -0.00012 0.00009 -0.00003 -3.14144 D32 1.04740 0.00000 -0.00013 0.00010 -0.00003 1.04737 D33 -1.04701 0.00000 -0.00013 0.00010 -0.00003 -1.04704 D34 -1.04701 0.00000 -0.00011 0.00008 -0.00003 -1.04704 D35 -3.14138 0.00000 -0.00012 0.00009 -0.00003 -3.14141 D36 1.04739 0.00000 -0.00012 0.00009 -0.00003 1.04736 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000147 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-1.547662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585129 0.662365 1.232415 2 1 0 1.675238 0.656790 1.222874 3 1 0 0.216605 1.688312 1.222853 4 1 0 0.216516 0.141128 2.116095 5 6 0 0.584945 -1.472328 0.000126 6 1 0 0.216197 -1.976911 0.893363 7 1 0 0.216454 -1.977031 -0.893151 8 1 0 1.675055 -1.461366 0.000289 9 6 0 -1.427458 -0.048993 -0.000091 10 1 0 -1.780294 0.982491 -0.000049 11 1 0 -1.780451 -0.564627 -0.893391 12 1 0 -1.780506 -0.564724 0.893128 13 6 0 0.585248 0.662236 -1.232473 14 1 0 1.675353 0.656447 -1.222935 15 1 0 0.216514 0.141067 -2.116140 16 1 0 0.216927 1.688248 -1.222887 17 7 0 0.081970 -0.049171 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090169 1.786518 0.000000 4 H 1.090162 1.786511 1.786521 0.000000 5 C 2.464842 2.686446 3.408867 2.686318 0.000000 6 H 2.686418 3.028822 3.680003 2.445642 1.090162 7 H 3.408865 3.680031 4.232282 3.679967 1.090163 8 H 2.686318 2.445669 3.679974 3.028524 1.090165 9 C 2.464875 3.408885 2.686404 2.686455 2.464883 10 H 2.686387 3.679990 2.445666 3.028730 3.408885 11 H 3.408890 4.232284 3.680008 3.680078 2.686520 12 H 2.686465 3.680081 3.028753 2.445807 2.686365 13 C 2.464888 2.686418 2.686514 3.408874 2.464886 14 H 2.686515 2.445809 3.028956 3.680065 2.686363 15 H 3.408877 3.680062 3.680060 4.232234 2.686515 16 H 2.686358 3.028585 2.445741 3.679998 3.408876 17 N 1.509423 2.128935 2.128944 2.128914 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786514 0.000000 8 H 1.786515 1.786523 0.000000 9 C 2.686397 2.686509 3.408869 0.000000 10 H 3.679976 3.680136 4.232243 1.090162 0.000000 11 H 3.028801 2.445917 3.680126 1.090168 1.786515 12 H 2.445628 3.028737 3.679950 1.090166 1.786517 13 C 3.408882 2.686424 2.686460 2.464873 2.686489 14 H 3.680004 3.028588 2.445691 3.408875 3.680116 15 H 3.680073 2.445821 3.028928 2.686341 3.028709 16 H 4.232246 3.680081 3.679995 2.686492 2.445878 17 N 2.128929 2.128944 2.128900 1.509429 2.128933 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686392 3.408871 0.000000 14 H 3.679973 4.232250 1.090162 0.000000 15 H 2.445606 3.679935 1.090159 1.786516 0.000000 16 H 3.028784 3.680101 1.090162 1.786511 1.786524 17 N 2.128946 2.128928 1.509410 2.128914 2.128905 16 17 16 H 0.000000 17 N 2.128904 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865396 -0.090932 1.233349 2 1 0 1.434872 0.833215 1.333880 3 1 0 0.225016 -0.231855 2.104281 4 1 0 1.543407 -0.937964 1.127085 5 6 0 0.874334 0.195257 -1.214806 6 1 0 1.552162 -0.654094 -1.302011 7 1 0 0.240360 0.259742 -2.099325 8 1 0 1.443857 1.117107 -1.095240 9 6 0 -0.795067 -1.274041 -0.151832 10 1 0 -1.422504 -1.405741 0.729889 11 1 0 -1.416215 -1.198221 -1.044522 12 1 0 -0.104210 -2.111925 -0.247376 13 6 0 -0.944662 1.169712 0.133286 14 1 0 -0.361085 2.084065 0.242139 15 1 0 -1.564655 1.226426 -0.761610 16 1 0 -1.570902 1.019179 1.012841 17 7 0 -0.000015 0.000013 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175168 4.6174574 4.6174059 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0905612203 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985796 -0.104017 -0.016393 0.130839 Ang= -19.34 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273458 A.U. after 6 cycles NFock= 6 Conv=0.51D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005895 0.000003082 0.000004554 2 1 0.000000302 -0.000000438 -0.000000580 3 1 0.000002439 -0.000004583 -0.000001637 4 1 -0.000001099 0.000002587 0.000001954 5 6 -0.000000631 0.000002143 0.000001873 6 1 -0.000000165 -0.000002719 -0.000000260 7 1 -0.000000152 -0.000000371 -0.000002768 8 1 -0.000000533 -0.000002371 -0.000001316 9 6 -0.000002213 -0.000001785 -0.000002835 10 1 -0.000001681 0.000001828 0.000000164 11 1 0.000002019 0.000000889 0.000002698 12 1 0.000001908 0.000000327 0.000000725 13 6 0.000004080 -0.000000986 0.000007666 14 1 0.000001174 0.000001703 -0.000002549 15 1 -0.000000526 -0.000002168 0.000000464 16 1 -0.000002530 0.000000686 -0.000001966 17 7 0.000003505 0.000002174 -0.000006187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007666 RMS 0.000002565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005805 RMS 0.000001988 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 1.85D-07 DEPred=-1.55D-09 R=-1.20D+02 Trust test=-1.20D+02 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00234 0.00298 0.00489 0.00780 0.04257 Eigenvalues --- 0.04956 0.04973 0.05675 0.05810 0.05823 Eigenvalues --- 0.05824 0.05843 0.05960 0.06086 0.06288 Eigenvalues --- 0.13406 0.13725 0.14663 0.15240 0.15925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16198 Eigenvalues --- 0.17480 0.22102 0.23202 0.27177 0.29014 Eigenvalues --- 0.30298 0.33472 0.35622 0.37083 0.37157 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37334 0.37572 0.37698 0.45555 0.67268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.31605784D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.24641 0.12905 0.41118 0.11685 0.09651 Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R2 2.06012 -0.00001 -0.00001 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00001 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00000 0.00001 0.00001 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85241 0.00000 -0.00001 0.00001 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 0.00000 -0.00001 -0.00001 2.85236 A1 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A2 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A3 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90050 A4 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A5 1.90052 0.00000 -0.00001 0.00000 0.00000 1.90052 A6 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A7 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92065 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A10 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A11 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90052 A12 1.90046 0.00000 0.00002 -0.00001 0.00001 1.90047 A13 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A19 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92067 A20 1.92065 0.00000 -0.00001 0.00002 0.00000 1.92066 A21 1.90050 0.00001 0.00001 0.00000 0.00001 1.90051 A22 1.92068 0.00000 0.00001 -0.00001 0.00000 1.92068 A23 1.90049 0.00000 0.00001 -0.00002 -0.00002 1.90047 A24 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A25 1.91059 0.00000 0.00002 -0.00001 0.00001 1.91060 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91066 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 D1 1.04730 0.00000 -0.00004 -0.00003 -0.00006 1.04724 D2 -3.14152 0.00000 -0.00003 -0.00004 -0.00007 -3.14158 D3 -1.04711 0.00000 -0.00003 -0.00004 -0.00007 -1.04718 D4 -3.14148 0.00000 -0.00004 -0.00003 -0.00007 -3.14155 D5 -1.04711 0.00000 -0.00003 -0.00005 -0.00008 -1.04719 D6 1.04730 0.00000 -0.00003 -0.00005 -0.00008 1.04722 D7 -1.04708 0.00000 -0.00005 -0.00002 -0.00007 -1.04715 D8 1.04729 0.00000 -0.00004 -0.00003 -0.00007 1.04721 D9 -3.14149 0.00000 -0.00004 -0.00003 -0.00008 -3.14157 D10 1.04725 0.00000 -0.00003 0.00004 0.00001 1.04727 D11 -1.04711 0.00000 -0.00004 0.00006 0.00002 -1.04709 D12 -3.14152 0.00000 -0.00004 0.00007 0.00002 -3.14150 D13 -3.14152 0.00000 -0.00003 0.00004 0.00001 -3.14151 D14 1.04731 0.00000 -0.00004 0.00006 0.00001 1.04732 D15 -1.04711 0.00000 -0.00004 0.00006 0.00002 -1.04708 D16 -1.04712 0.00000 -0.00003 0.00004 0.00000 -1.04712 D17 -3.14148 0.00000 -0.00005 0.00005 0.00001 -3.14147 D18 1.04729 0.00000 -0.00005 0.00006 0.00001 1.04731 D19 1.04711 0.00000 0.00000 0.00000 0.00000 1.04710 D20 3.14145 0.00000 0.00002 -0.00002 0.00001 3.14145 D21 -1.04732 0.00000 0.00002 -0.00002 0.00000 -1.04732 D22 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14151 D23 -1.04734 0.00000 0.00001 0.00000 0.00001 -1.04733 D24 1.04708 0.00000 0.00001 0.00000 0.00000 1.04709 D25 -1.04729 0.00000 -0.00001 0.00001 0.00000 -1.04729 D26 1.04705 0.00000 0.00002 -0.00001 0.00001 1.04706 D27 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D28 1.04734 0.00000 -0.00012 0.00004 -0.00008 1.04726 D29 -1.04703 0.00000 -0.00013 0.00003 -0.00010 -1.04712 D30 -3.14144 0.00000 -0.00013 0.00004 -0.00009 -3.14153 D31 -3.14144 0.00000 -0.00012 0.00004 -0.00009 -3.14153 D32 1.04737 0.00000 -0.00013 0.00003 -0.00010 1.04727 D33 -1.04704 0.00000 -0.00013 0.00004 -0.00009 -1.04713 D34 -1.04704 0.00000 -0.00011 0.00002 -0.00010 -1.04713 D35 -3.14141 0.00000 -0.00012 0.00001 -0.00011 -3.14152 D36 1.04736 0.00000 -0.00012 0.00002 -0.00010 1.04726 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000168 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-1.009634D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585134 0.662366 1.232421 2 1 0 1.675242 0.656730 1.222907 3 1 0 0.216671 1.688333 1.222821 4 1 0 0.216465 0.141177 2.116106 5 6 0 0.584944 -1.472331 0.000112 6 1 0 0.216188 -1.976935 0.893335 7 1 0 0.216453 -1.977015 -0.893178 8 1 0 1.675054 -1.461387 0.000276 9 6 0 -1.427454 -0.048989 -0.000081 10 1 0 -1.780291 0.982496 -0.000032 11 1 0 -1.780447 -0.564623 -0.893379 12 1 0 -1.780494 -0.564722 0.893141 13 6 0 0.585244 0.662239 -1.232470 14 1 0 1.675349 0.656534 -1.222902 15 1 0 0.216572 0.141006 -2.116124 16 1 0 0.216838 1.688222 -1.222932 17 7 0 0.081975 -0.049169 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090168 1.786515 0.000000 4 H 1.090162 1.786514 1.786518 0.000000 5 C 2.464856 2.686425 3.408876 2.686376 0.000000 6 H 2.686450 3.028804 3.680048 2.445725 1.090162 7 H 3.408875 3.680013 4.232283 3.680017 1.090164 8 H 2.686342 2.445659 3.679977 3.028602 1.090165 9 C 2.464872 3.408880 2.686433 2.686425 2.464882 10 H 2.686384 3.680002 2.445696 3.028678 3.408886 11 H 3.408885 4.232276 3.680026 3.680055 2.686509 12 H 2.686457 3.680055 3.028797 2.445768 2.686364 13 C 2.464891 2.686448 2.686479 3.408880 2.464882 14 H 2.686487 2.445810 3.028847 3.680069 2.686413 15 H 3.408872 3.680057 3.680051 4.232230 2.686449 16 H 2.686407 3.028704 2.445753 3.680016 3.408876 17 N 1.509427 2.128932 2.128944 2.128924 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786515 1.786519 0.000000 9 C 2.686396 2.686509 3.408874 0.000000 10 H 3.679981 3.680135 4.232253 1.090163 0.000000 11 H 3.028782 2.445906 3.680121 1.090167 1.786517 12 H 2.445626 3.028746 3.679949 1.090166 1.786516 13 C 3.408884 2.686407 2.686473 2.464869 2.686488 14 H 3.680050 3.028642 2.445763 3.408876 3.680096 15 H 3.680016 2.445733 3.028858 2.686366 3.028764 16 H 4.232253 3.680041 3.680037 2.686441 2.445824 17 N 2.128939 2.128943 2.128910 1.509429 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686385 3.408866 0.000000 14 H 3.679991 4.232252 1.090162 0.000000 15 H 2.445630 3.679946 1.090159 1.786517 0.000000 16 H 3.028707 3.680062 1.090163 1.786514 1.786525 17 N 2.128942 2.128926 1.509406 2.128918 2.128889 16 17 16 H 0.000000 17 N 2.128902 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885149 -0.565790 1.083854 2 1 0 1.412426 0.253708 1.572587 3 1 0 0.263731 -1.094320 1.807015 4 1 0 1.600244 -1.253669 0.632284 5 6 0 0.847944 0.735227 -1.009346 6 1 0 1.563258 0.037196 -1.444700 7 1 0 0.199840 1.139703 -1.787048 8 1 0 1.375592 1.544555 -0.504335 9 6 0 -0.736985 -1.124617 -0.685889 10 1 0 -1.345746 -1.648855 0.051023 11 1 0 -1.372895 -0.705815 -1.466074 12 1 0 -0.009291 -1.808118 -1.123781 13 6 0 -0.996106 0.955175 0.611378 14 1 0 -0.454237 1.762915 1.103707 15 1 0 -1.629939 1.357763 -0.178954 16 1 0 -1.602895 0.414875 1.338248 17 7 0 -0.000014 0.000013 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174996 4.6174510 4.6174194 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0904939809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975613 -0.218163 -0.001475 -0.024136 Ang= -25.36 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271828 A.U. after 6 cycles NFock= 6 Conv=0.26D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001280 0.000003880 -0.000009779 2 1 -0.000000068 -0.000004958 0.000003575 3 1 -0.000007689 -0.000000641 0.000000249 4 1 0.000005397 0.000002691 0.000004922 5 6 -0.000003622 0.000005182 -0.000002396 6 1 0.000000046 -0.000001214 0.000000821 7 1 -0.000000008 -0.000004643 0.000002000 8 1 0.000002430 -0.000001113 0.000001904 9 6 0.000003155 -0.000001492 0.000002369 10 1 0.000002715 -0.000001031 -0.000001205 11 1 0.000000760 -0.000001108 0.000003991 12 1 0.000000191 0.000001564 -0.000004214 13 6 0.000002234 -0.000001917 0.000007304 14 1 -0.000001003 -0.000001909 -0.000002999 15 1 0.000007592 -0.000001411 -0.000007582 16 1 -0.000001843 0.000003172 -0.000004063 17 7 -0.000011568 0.000004947 0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011568 RMS 0.000004026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010135 RMS 0.000002934 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.63D-06 DEPred=-1.01D-09 R=-1.61D+03 Trust test=-1.61D+03 RLast= 3.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00176 0.00252 0.00504 0.00934 0.03794 Eigenvalues --- 0.04957 0.05028 0.05501 0.05720 0.05821 Eigenvalues --- 0.05827 0.05839 0.05936 0.06064 0.08077 Eigenvalues --- 0.12484 0.13119 0.14723 0.15226 0.15630 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.17216 Eigenvalues --- 0.21223 0.21662 0.24467 0.28525 0.28675 Eigenvalues --- 0.32401 0.35428 0.36361 0.36993 0.37180 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37279 Eigenvalues --- 0.37481 0.37784 0.44227 0.51342 1.46896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.06684622D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.21490 0.09790 0.05038 0.43922 0.19760 Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00001 -0.00001 0.00001 -0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85236 0.00001 0.00001 -0.00001 0.00000 2.85237 A1 1.92065 0.00001 0.00001 0.00000 0.00001 1.92065 A2 1.92065 -0.00001 0.00000 -0.00002 -0.00001 1.92064 A3 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A4 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92065 A5 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A7 1.92065 0.00000 0.00001 -0.00001 -0.00001 1.92065 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A12 1.90047 0.00000 0.00001 -0.00001 0.00000 1.90047 A13 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92065 0.00000 0.00000 0.00000 -0.00001 1.92065 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A19 1.92067 -0.00001 -0.00001 0.00000 -0.00001 1.92065 A20 1.92066 0.00000 -0.00002 0.00001 0.00000 1.92066 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92068 0.00000 0.00001 -0.00001 0.00000 1.92068 A23 1.90047 0.00001 0.00002 -0.00001 0.00001 1.90048 A24 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A25 1.91060 0.00000 0.00001 -0.00001 0.00000 1.91060 A26 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A27 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91066 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 D1 1.04724 0.00000 0.00003 0.00001 0.00004 1.04728 D2 -3.14158 0.00000 0.00004 -0.00001 0.00003 -3.14155 D3 -1.04718 0.00000 0.00004 0.00000 0.00004 -1.04714 D4 -3.14155 0.00000 0.00003 0.00001 0.00005 -3.14151 D5 -1.04719 0.00000 0.00005 -0.00001 0.00004 -1.04714 D6 1.04722 0.00000 0.00005 0.00000 0.00005 1.04727 D7 -1.04715 0.00000 0.00002 0.00003 0.00005 -1.04710 D8 1.04721 0.00000 0.00004 0.00001 0.00004 1.04726 D9 -3.14157 0.00000 0.00003 0.00002 0.00005 -3.14152 D10 1.04727 0.00000 -0.00003 0.00003 0.00001 1.04728 D11 -1.04709 0.00000 -0.00004 0.00005 0.00001 -1.04708 D12 -3.14150 0.00000 -0.00005 0.00005 0.00000 -3.14149 D13 -3.14151 0.00000 -0.00002 0.00003 0.00001 -3.14150 D14 1.04732 0.00000 -0.00004 0.00005 0.00001 1.04733 D15 -1.04708 0.00000 -0.00005 0.00005 0.00000 -1.04708 D16 -1.04712 0.00000 -0.00002 0.00003 0.00001 -1.04710 D17 -3.14147 0.00000 -0.00004 0.00005 0.00002 -3.14146 D18 1.04731 0.00000 -0.00004 0.00005 0.00001 1.04732 D19 1.04710 0.00000 -0.00001 0.00004 0.00003 1.04713 D20 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D21 -1.04732 0.00000 0.00000 0.00002 0.00003 -1.04729 D22 3.14151 0.00000 -0.00003 0.00006 0.00003 3.14154 D23 -1.04733 0.00000 -0.00001 0.00004 0.00002 -1.04731 D24 1.04709 0.00000 -0.00001 0.00004 0.00003 1.04712 D25 -1.04729 0.00000 -0.00002 0.00005 0.00003 -1.04726 D26 1.04706 0.00000 -0.00001 0.00003 0.00002 1.04708 D27 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D28 1.04726 0.00000 -0.00005 -0.00002 -0.00007 1.04719 D29 -1.04712 0.00000 -0.00005 -0.00002 -0.00006 -1.04719 D30 -3.14153 0.00000 -0.00005 -0.00001 -0.00007 3.14159 D31 -3.14153 0.00000 -0.00005 -0.00003 -0.00008 3.14158 D32 1.04727 0.00000 -0.00005 -0.00003 -0.00007 1.04720 D33 -1.04713 0.00000 -0.00005 -0.00002 -0.00008 -1.04721 D34 -1.04713 0.00000 -0.00003 -0.00004 -0.00007 -1.04720 D35 -3.14152 0.00000 -0.00003 -0.00004 -0.00007 -3.14158 D36 1.04726 0.00000 -0.00004 -0.00003 -0.00007 1.04719 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000128 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-5.460985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585138 0.662358 1.232419 2 1 0 1.675247 0.656748 1.222885 3 1 0 0.216644 1.688315 1.222849 4 1 0 0.216511 0.141146 2.116109 5 6 0 0.584931 -1.472332 0.000108 6 1 0 0.216167 -1.976938 0.893326 7 1 0 0.216449 -1.977020 -0.893184 8 1 0 1.675043 -1.461395 0.000284 9 6 0 -1.427454 -0.048979 -0.000077 10 1 0 -1.780280 0.982509 -0.000049 11 1 0 -1.780457 -0.564634 -0.893358 12 1 0 -1.780495 -0.564690 0.893157 13 6 0 0.585246 0.662241 -1.232471 14 1 0 1.675351 0.656589 -1.222870 15 1 0 0.216640 0.140974 -2.116133 16 1 0 0.216792 1.688208 -1.222967 17 7 0 0.081971 -0.049168 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090169 1.786519 0.000000 4 H 1.090162 1.786506 1.786517 0.000000 5 C 2.464851 2.686439 3.408873 2.686356 0.000000 6 H 2.686448 3.028832 3.680036 2.445706 1.090162 7 H 3.408876 3.680024 4.232289 3.680010 1.090165 8 H 2.686331 2.445667 3.679981 3.028559 1.090166 9 C 2.464868 3.408877 2.686409 2.686449 2.464879 10 H 2.686388 3.679994 2.445679 3.028728 3.408881 11 H 3.408883 4.232275 3.680016 3.680068 2.686496 12 H 2.686441 3.680052 3.028744 2.445782 2.686372 13 C 2.464890 2.686429 2.686501 3.408884 2.464883 14 H 2.686455 2.445755 3.028832 3.680037 2.686447 15 H 3.408876 3.680027 3.680090 4.232242 2.686423 16 H 2.686442 3.028728 2.445816 3.680058 3.408878 17 N 1.509426 2.128933 2.128945 2.128930 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786510 0.000000 8 H 1.786513 1.786519 0.000000 9 C 2.686389 2.686521 3.408872 0.000000 10 H 3.679979 3.680139 4.232248 1.090163 0.000000 11 H 3.028755 2.445908 3.680117 1.090166 1.786519 12 H 2.445630 3.028774 3.679952 1.090166 1.786517 13 C 3.408885 2.686415 2.686479 2.464872 2.686475 14 H 3.680078 3.028694 2.445805 3.408878 3.680068 15 H 3.680000 2.445711 3.028819 2.686415 3.028808 16 H 4.232256 3.680034 3.680060 2.686415 2.445779 17 N 2.128939 2.128950 2.128911 1.509425 2.128929 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686405 3.408868 0.000000 14 H 3.680024 4.232253 1.090162 0.000000 15 H 2.445702 3.679991 1.090160 1.786509 0.000000 16 H 3.028686 3.680039 1.090164 1.786514 1.786526 17 N 2.128941 2.128924 1.509407 2.128920 2.128896 16 17 16 H 0.000000 17 N 2.128906 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863175 -0.338524 1.191078 2 1 0 1.261233 0.584813 1.612333 3 1 0 0.254120 -0.855553 1.932833 4 1 0 1.679727 -0.982316 0.863619 5 6 0 0.831144 0.716871 -1.036164 6 1 0 1.647848 0.064782 -1.346369 7 1 0 0.199090 0.956788 -1.891388 8 1 0 1.229580 1.631950 -0.597596 9 6 0 -0.558506 -1.270315 -0.593906 10 1 0 -1.156488 -1.780089 0.161741 11 1 0 -1.179855 -1.015113 -1.452544 12 1 0 0.269060 -1.906888 -0.907548 13 6 0 -1.135812 0.891961 0.438989 14 1 0 -0.722218 1.805753 0.866045 15 1 0 -1.752588 1.130388 -0.427722 16 1 0 -1.729387 0.365443 1.186588 17 7 0 -0.000019 0.000011 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175019 4.6174554 4.6174181 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0905211964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996295 0.055725 0.032281 -0.056997 Ang= 9.87 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272316 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003075 0.000001371 -0.000010047 2 1 -0.000000994 0.000001896 -0.000000711 3 1 0.000003489 -0.000003532 -0.000002603 4 1 0.000002030 -0.000001448 0.000005058 5 6 -0.000002328 -0.000008673 0.000001176 6 1 0.000001787 0.000006460 0.000001425 7 1 -0.000000861 0.000002200 -0.000001146 8 1 -0.000001501 -0.000000824 -0.000002851 9 6 0.000001598 0.000000329 -0.000004273 10 1 -0.000003031 0.000003753 -0.000001211 11 1 0.000000817 0.000001304 0.000006200 12 1 -0.000001875 -0.000001043 -0.000000968 13 6 -0.000001693 0.000000063 0.000004473 14 1 0.000000912 -0.000002498 -0.000006157 15 1 0.000005154 0.000002836 -0.000009988 16 1 -0.000000255 -0.000002869 0.000002547 17 7 -0.000006323 0.000000675 0.000019076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019076 RMS 0.000004518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016368 RMS 0.000003401 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.89D-07 DEPred=-5.46D-11 R= 8.95D+03 Trust test= 8.95D+03 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00281 0.00433 0.00686 0.00884 0.03899 Eigenvalues --- 0.05010 0.05143 0.05403 0.05824 0.05827 Eigenvalues --- 0.05894 0.05904 0.05971 0.06900 0.07953 Eigenvalues --- 0.12867 0.14588 0.14786 0.15450 0.15990 Eigenvalues --- 0.16000 0.16000 0.16976 0.18621 0.20300 Eigenvalues --- 0.21149 0.22213 0.27834 0.28455 0.31999 Eigenvalues --- 0.32715 0.34983 0.36535 0.36760 0.37160 Eigenvalues --- 0.37230 0.37230 0.37230 0.37297 0.37501 Eigenvalues --- 0.39538 0.40272 0.45217 0.52832 1.43472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.26637 -0.03800 0.19484 0.12359 0.45320 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 -0.00001 -0.00001 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85240 0.00000 0.00000 0.00001 0.00001 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00001 -0.00001 0.00001 2.85237 A1 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A2 1.92064 0.00000 0.00001 -0.00001 0.00001 1.92065 A3 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A6 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A7 1.92065 0.00001 0.00001 0.00000 0.00001 1.92066 A8 1.92065 0.00000 0.00000 0.00000 0.00001 1.92065 A9 1.90052 -0.00001 -0.00001 0.00001 -0.00001 1.90051 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A12 1.90047 0.00000 0.00000 -0.00001 0.00000 1.90047 A13 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A18 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A19 1.92065 -0.00001 0.00000 0.00000 0.00000 1.92065 A20 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92065 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92068 0.00000 0.00001 -0.00001 0.00000 1.92067 A23 1.90048 0.00002 0.00001 0.00000 0.00001 1.90050 A24 1.90049 -0.00001 0.00000 -0.00001 -0.00001 1.90048 A25 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A26 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A27 1.91066 0.00000 -0.00001 0.00001 -0.00001 1.91065 A28 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04728 0.00000 -0.00002 0.00002 0.00000 1.04728 D2 -3.14155 0.00000 -0.00001 0.00002 0.00001 -3.14154 D3 -1.04714 0.00000 -0.00002 0.00002 0.00000 -1.04713 D4 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14151 D5 -1.04714 0.00000 -0.00001 0.00001 0.00000 -1.04715 D6 1.04727 0.00000 -0.00002 0.00001 -0.00001 1.04726 D7 -1.04710 0.00000 -0.00003 0.00003 0.00000 -1.04711 D8 1.04726 0.00000 -0.00002 0.00002 0.00000 1.04726 D9 -3.14152 0.00000 -0.00003 0.00002 0.00000 -3.14152 D10 1.04728 0.00000 -0.00005 -0.00001 -0.00006 1.04722 D11 -1.04708 0.00000 -0.00006 -0.00001 -0.00007 -1.04714 D12 -3.14149 0.00000 -0.00006 0.00000 -0.00006 -3.14155 D13 -3.14150 0.00000 -0.00004 -0.00001 -0.00005 -3.14155 D14 1.04733 0.00000 -0.00006 -0.00001 -0.00006 1.04727 D15 -1.04708 0.00000 -0.00006 0.00000 -0.00006 -1.04714 D16 -1.04710 0.00000 -0.00004 -0.00001 -0.00006 -1.04716 D17 -3.14146 0.00000 -0.00005 -0.00001 -0.00007 -3.14152 D18 1.04732 0.00000 -0.00006 -0.00001 -0.00006 1.04725 D19 1.04713 0.00000 -0.00002 0.00002 0.00000 1.04713 D20 3.14147 0.00000 -0.00001 0.00001 0.00001 3.14148 D21 -1.04729 0.00000 0.00000 0.00001 0.00000 -1.04729 D22 3.14154 0.00000 -0.00003 0.00003 0.00000 3.14153 D23 -1.04731 0.00000 -0.00002 0.00002 0.00000 -1.04730 D24 1.04712 0.00000 -0.00002 0.00002 0.00000 1.04712 D25 -1.04726 0.00000 -0.00002 0.00001 -0.00001 -1.04727 D26 1.04708 0.00000 -0.00001 0.00001 0.00000 1.04708 D27 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D28 1.04719 0.00000 0.00005 -0.00001 0.00004 1.04723 D29 -1.04719 0.00000 0.00006 -0.00001 0.00004 -1.04715 D30 3.14159 0.00000 0.00005 -0.00001 0.00005 -3.14155 D31 3.14158 0.00000 0.00006 -0.00001 0.00005 -3.14156 D32 1.04720 0.00000 0.00006 -0.00002 0.00005 1.04724 D33 -1.04721 0.00000 0.00006 -0.00001 0.00005 -1.04716 D34 -1.04720 0.00000 0.00007 -0.00002 0.00005 -1.04716 D35 -3.14158 0.00000 0.00007 -0.00003 0.00005 -3.14154 D36 1.04719 0.00000 0.00007 -0.00002 0.00005 1.04724 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-9.230588D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585135 0.662359 1.232422 2 1 0 1.675243 0.656755 1.222887 3 1 0 0.216641 1.688315 1.222838 4 1 0 0.216505 0.141153 2.116115 5 6 0 0.584932 -1.472335 0.000113 6 1 0 0.216213 -1.976917 0.893363 7 1 0 0.216403 -1.977032 -0.893154 8 1 0 1.675043 -1.461392 0.000231 9 6 0 -1.427458 -0.048987 -0.000086 10 1 0 -1.780295 0.982500 -0.000064 11 1 0 -1.780447 -0.564643 -0.893372 12 1 0 -1.780505 -0.564704 0.893142 13 6 0 0.585253 0.662242 -1.232464 14 1 0 1.675359 0.656556 -1.222882 15 1 0 0.216620 0.141015 -2.116140 16 1 0 0.216831 1.688219 -1.222927 17 7 0 0.081971 -0.049172 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090167 1.786515 0.000000 4 H 1.090164 1.786510 1.786520 0.000000 5 C 2.464854 2.686444 3.408872 2.686363 0.000000 6 H 2.686419 3.028793 3.680011 2.445679 1.090162 7 H 3.408874 3.680038 4.232280 3.680001 1.090165 8 H 2.686357 2.445698 3.679995 3.028605 1.090166 9 C 2.464877 3.408884 2.686415 2.686461 2.464880 10 H 2.686405 3.680009 2.445694 3.028744 3.408888 11 H 3.408886 4.232275 3.680017 3.680078 2.686492 12 H 2.686456 3.680066 3.028760 2.445802 2.686371 13 C 2.464885 2.686420 2.686486 3.408883 2.464886 14 H 2.686473 2.445768 3.028849 3.680053 2.686433 15 H 3.408880 3.680036 3.680070 4.232254 2.686461 16 H 2.686405 3.028678 2.445765 3.680029 3.408875 17 N 1.509425 2.128932 2.128939 2.128931 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786516 1.786520 0.000000 9 C 2.686414 2.686486 3.408871 0.000000 10 H 3.680001 3.680114 4.232254 1.090164 0.000000 11 H 3.028793 2.445864 3.680094 1.090166 1.786518 12 H 2.445655 3.028724 3.679967 1.090166 1.786520 13 C 3.408884 2.686438 2.686447 2.464874 2.686483 14 H 3.680051 3.028706 2.445753 3.408884 3.680090 15 H 3.680046 2.445775 3.028817 2.686405 3.028785 16 H 4.232247 3.680057 3.680020 2.686431 2.445802 17 N 2.128933 2.128945 2.128907 1.509428 2.128939 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686403 3.408872 0.000000 14 H 3.680012 4.232260 1.090163 0.000000 15 H 2.445687 3.679989 1.090161 1.786508 0.000000 16 H 3.028715 3.680049 1.090163 1.786514 1.786525 17 N 2.128940 2.128926 1.509410 2.128926 2.128911 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866788 0.055829 1.234463 2 1 0 1.369777 1.022399 1.269152 3 1 0 0.235853 -0.068876 2.114710 4 1 0 1.602814 -0.746871 1.185520 5 6 0 0.861275 0.171364 -1.227675 6 1 0 1.597271 -0.632300 -1.257467 7 1 0 0.226381 0.129629 -2.112902 8 1 0 1.364384 1.136996 -1.173854 9 6 0 -0.703328 -1.334155 -0.061028 10 1 0 -1.322034 -1.448056 0.829302 11 1 0 -1.326169 -1.364248 -0.955245 12 1 0 0.044857 -2.126094 -0.099961 13 6 0 -1.024735 1.106955 0.054237 14 1 0 -0.507040 2.065355 0.098006 15 1 0 -1.645036 1.057865 -0.840899 16 1 0 -1.640973 0.974164 0.943660 17 7 0 -0.000013 0.000011 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174920 4.6174483 4.6174166 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903949148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979038 0.196642 -0.007581 0.052531 Ang= 23.50 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273554 A.U. after 6 cycles NFock= 6 Conv=0.35D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004638 0.000005715 -0.000006512 2 1 -0.000001017 -0.000000301 -0.000002183 3 1 -0.000002044 -0.000004088 0.000001042 4 1 -0.000000297 0.000000532 -0.000000573 5 6 0.000000200 -0.000000933 0.000000075 6 1 -0.000001453 0.000000217 -0.000000136 7 1 0.000001676 -0.000000726 -0.000001524 8 1 -0.000000636 -0.000002538 -0.000001109 9 6 0.000001078 0.000000763 0.000002816 10 1 0.000001081 0.000000471 -0.000001457 11 1 0.000001085 -0.000000647 0.000001825 12 1 -0.000000108 -0.000000548 -0.000002078 13 6 0.000000730 -0.000003933 -0.000003178 14 1 0.000001881 0.000002746 0.000000169 15 1 0.000001728 -0.000000941 -0.000001691 16 1 -0.000002118 -0.000001111 -0.000002280 17 7 -0.000006425 0.000005321 0.000016795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016795 RMS 0.000003347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005413 RMS 0.000001742 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-9.23D-10 R= 1.34D+03 TightC=F SS= 1.41D+00 RLast= 2.32D-04 DXNew= 8.4090D-02 6.9712D-04 Trust test= 1.34D+03 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00001 0.00275 0.00624 0.00983 0.03499 Eigenvalues --- 0.04778 0.04898 0.05294 0.05688 0.05819 Eigenvalues --- 0.05826 0.05861 0.05961 0.07051 0.07642 Eigenvalues --- 0.12364 0.14418 0.14933 0.15382 0.15785 Eigenvalues --- 0.16000 0.16003 0.16293 0.17122 0.17958 Eigenvalues --- 0.20312 0.23394 0.24440 0.27438 0.29979 Eigenvalues --- 0.32185 0.34569 0.35089 0.36379 0.36962 Eigenvalues --- 0.37199 0.37230 0.37231 0.37232 0.37407 Eigenvalues --- 0.37618 0.39002 0.44448 0.51431 1.04353 Eigenvalue 1 is 1.09D-05 Eigenvector: D35 D32 D29 D34 D36 1 0.29798 0.28840 0.27895 0.27692 0.27649 D31 D33 D28 D30 D17 1 0.26735 0.26691 0.25790 0.25746 0.17560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.81211679D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.09707 0.51757 -2.37107 -0.46824 1.22467 Iteration 1 RMS(Cart)= 0.00045366 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R2 2.06012 0.00000 0.00001 -0.00005 -0.00004 2.06008 R3 2.06011 0.00000 0.00001 0.00004 0.00004 2.06015 R4 2.85240 -0.00001 -0.00002 0.00005 0.00003 2.85243 R5 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00003 0.00003 2.06015 R7 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R8 2.85240 0.00000 -0.00002 0.00008 0.00006 2.85246 R9 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R10 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06007 R11 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R12 2.85241 0.00000 0.00001 0.00002 0.00002 2.85243 R13 2.06011 0.00000 0.00001 0.00001 0.00002 2.06012 R14 2.06011 0.00000 0.00001 0.00004 0.00005 2.06015 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85237 0.00000 0.00005 -0.00003 0.00001 2.85238 A1 1.92065 0.00000 0.00001 -0.00005 -0.00005 1.92060 A2 1.92065 0.00000 -0.00002 0.00002 0.00000 1.92064 A3 1.90050 0.00000 0.00001 -0.00004 -0.00003 1.90047 A4 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92065 A5 1.90051 0.00000 -0.00001 -0.00009 -0.00009 1.90042 A6 1.90050 0.00000 0.00000 0.00018 0.00018 1.90069 A7 1.92066 0.00000 0.00002 0.00005 0.00007 1.92073 A8 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A9 1.90051 0.00000 -0.00003 0.00003 0.00000 1.90051 A10 1.92066 0.00000 0.00002 -0.00012 -0.00010 1.92056 A11 1.90052 0.00000 0.00002 -0.00010 -0.00008 1.90044 A12 1.90047 0.00000 -0.00004 0.00013 0.00009 1.90056 A13 1.92066 0.00000 0.00000 0.00003 0.00003 1.92069 A14 1.92066 0.00000 0.00002 0.00002 0.00004 1.92070 A15 1.90051 0.00000 0.00000 0.00009 0.00009 1.90060 A16 1.92065 0.00000 -0.00002 -0.00006 -0.00008 1.92057 A17 1.90051 0.00000 0.00001 -0.00010 -0.00009 1.90042 A18 1.90049 0.00000 -0.00001 0.00001 0.00001 1.90050 A19 1.92065 0.00000 -0.00004 -0.00011 -0.00015 1.92050 A20 1.92065 0.00000 -0.00002 0.00007 0.00005 1.92071 A21 1.90052 0.00000 0.00002 0.00009 0.00011 1.90063 A22 1.92067 0.00000 -0.00001 -0.00002 -0.00003 1.92065 A23 1.90050 0.00000 0.00006 0.00008 0.00014 1.90064 A24 1.90048 0.00000 -0.00001 -0.00012 -0.00013 1.90035 A25 1.91060 0.00000 -0.00002 0.00015 0.00013 1.91073 A26 1.91063 0.00000 0.00002 0.00005 0.00006 1.91069 A27 1.91065 0.00000 -0.00002 -0.00007 -0.00009 1.91056 A28 1.91063 0.00000 0.00000 -0.00005 -0.00005 1.91058 A29 1.91065 0.00000 0.00002 -0.00007 -0.00005 1.91060 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04728 0.00000 0.00006 0.00000 0.00006 1.04734 D2 -3.14154 0.00000 0.00006 0.00007 0.00012 -3.14142 D3 -1.04713 0.00000 0.00006 0.00004 0.00010 -1.04703 D4 -3.14151 0.00000 0.00007 -0.00014 -0.00007 -3.14159 D5 -1.04715 0.00000 0.00006 -0.00007 -0.00001 -1.04716 D6 1.04726 0.00000 0.00007 -0.00010 -0.00003 1.04723 D7 -1.04711 0.00000 0.00008 -0.00010 -0.00003 -1.04713 D8 1.04726 0.00000 0.00007 -0.00004 0.00004 1.04729 D9 -3.14152 0.00000 0.00008 -0.00006 0.00002 -3.14151 D10 1.04722 0.00000 -0.00004 -0.00056 -0.00060 1.04662 D11 -1.04714 0.00000 -0.00004 -0.00068 -0.00073 -1.04787 D12 -3.14155 0.00000 -0.00006 -0.00061 -0.00066 3.14097 D13 -3.14155 0.00000 -0.00002 -0.00054 -0.00056 3.14107 D14 1.04727 0.00000 -0.00003 -0.00066 -0.00069 1.04658 D15 -1.04714 0.00000 -0.00004 -0.00058 -0.00062 -1.04776 D16 -1.04716 0.00000 -0.00001 -0.00066 -0.00067 -1.04783 D17 -3.14152 0.00000 -0.00001 -0.00078 -0.00080 3.14086 D18 1.04725 0.00000 -0.00003 -0.00070 -0.00073 1.04652 D19 1.04713 0.00000 -0.00005 0.00044 0.00040 1.04752 D20 3.14148 0.00000 -0.00006 0.00063 0.00057 -3.14114 D21 -1.04729 0.00000 -0.00004 0.00051 0.00047 -1.04682 D22 3.14153 0.00000 -0.00004 0.00048 0.00043 -3.14122 D23 -1.04730 0.00000 -0.00006 0.00066 0.00060 -1.04670 D24 1.04712 0.00000 -0.00003 0.00054 0.00051 1.04763 D25 -1.04727 0.00000 -0.00006 0.00035 0.00029 -1.04698 D26 1.04708 0.00000 -0.00008 0.00053 0.00046 1.04754 D27 3.14150 0.00000 -0.00005 0.00042 0.00036 -3.14133 D28 1.04723 0.00000 0.00002 -0.00088 -0.00086 1.04637 D29 -1.04715 0.00000 0.00004 -0.00097 -0.00093 -1.04808 D30 -3.14155 0.00000 0.00003 -0.00087 -0.00084 3.14079 D31 -3.14156 0.00000 0.00002 -0.00091 -0.00089 3.14074 D32 1.04724 0.00000 0.00005 -0.00101 -0.00096 1.04628 D33 -1.04716 0.00000 0.00003 -0.00090 -0.00087 -1.04803 D34 -1.04716 0.00000 0.00004 -0.00095 -0.00091 -1.04807 D35 -3.14154 0.00000 0.00006 -0.00105 -0.00098 3.14066 D36 1.04724 0.00000 0.00005 -0.00095 -0.00089 1.04635 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001747 0.000060 NO RMS Displacement 0.000454 0.000040 NO Predicted change in Energy=-8.699152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585176 0.662323 1.232510 2 1 0 1.675286 0.656722 1.222888 3 1 0 0.216732 1.688271 1.222821 4 1 0 0.216614 0.141253 2.116340 5 6 0 0.584798 -1.472428 -0.000006 6 1 0 0.216591 -1.976905 0.893516 7 1 0 0.215650 -1.977088 -0.893061 8 1 0 1.674919 -1.461689 -0.000641 9 6 0 -1.427479 -0.048928 -0.000101 10 1 0 -1.780370 0.982569 -0.000518 11 1 0 -1.780336 -0.564967 -0.893186 12 1 0 -1.780615 -0.564365 0.893261 13 6 0 0.585351 0.662286 -1.232314 14 1 0 1.675465 0.657360 -1.222339 15 1 0 0.217544 0.140707 -2.116157 16 1 0 0.216157 1.687997 -1.223072 17 7 0 0.081960 -0.049187 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090145 1.786469 0.000000 4 H 1.090186 1.786530 1.786517 0.000000 5 C 2.465007 2.686618 3.408930 2.686717 0.000000 6 H 2.686317 3.028576 3.679940 2.445791 1.090164 7 H 3.408972 3.680317 4.232236 3.680199 1.090183 8 H 2.686936 2.446362 3.680410 3.029469 1.090174 9 C 2.464952 3.408929 2.686416 2.686732 2.464877 10 H 2.686768 3.680279 2.446015 3.029330 3.408963 11 H 3.408881 4.232212 3.680061 3.680190 2.686097 12 H 2.686414 3.680076 3.028593 2.445964 2.686575 13 C 2.464825 2.686263 2.686301 3.408948 2.464871 14 H 2.686082 2.445227 3.028115 3.679862 2.686940 15 H 3.408931 3.679743 3.680180 4.232497 2.686108 16 H 2.686647 3.029077 2.445893 3.680230 3.408823 17 N 1.509440 2.128922 2.128866 2.129095 1.509458 6 7 8 9 10 6 H 0.000000 7 H 1.786577 0.000000 8 H 1.786529 1.786481 0.000000 9 C 2.686748 2.686085 3.408925 0.000000 10 H 3.680439 3.679714 4.232424 1.090191 0.000000 11 H 3.028793 2.445004 3.679610 1.090140 1.786539 12 H 2.446242 3.028498 3.680348 1.090172 1.786573 13 C 3.408881 2.686646 2.686158 2.464886 2.686361 14 H 3.680287 3.029819 2.445999 3.408955 3.679864 15 H 3.680002 2.445613 3.027709 2.686961 3.029244 16 H 4.232193 3.679913 3.680060 2.685910 2.445075 17 N 2.128965 2.128929 2.129009 1.509439 2.129035 11 12 13 14 15 11 H 0.000000 12 H 1.786447 0.000000 13 C 2.686565 3.408891 0.000000 14 H 3.680351 4.232359 1.090171 0.000000 15 H 2.446458 3.680538 1.090185 1.786442 0.000000 16 H 3.028309 3.679552 1.090171 1.786558 1.786535 17 N 2.128863 2.128944 1.509417 2.129019 2.129040 16 17 16 H 0.000000 17 N 2.128818 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242187 -0.199751 -0.834010 2 1 0 1.653045 0.775860 -1.094474 3 1 0 1.969073 -0.768439 -0.253798 4 1 0 0.975982 -0.746718 -1.738702 5 6 0 -1.016407 0.786758 -0.791451 6 1 0 -1.264881 0.232392 -1.696655 7 1 0 -1.908968 0.924873 -0.180911 8 1 0 -0.588419 1.754999 -1.051864 9 6 0 -0.580118 -1.343898 0.368538 10 1 0 0.160803 -1.903658 0.939695 11 1 0 -1.476098 -1.188555 0.969781 12 1 0 -0.832172 -1.882170 -0.545358 13 6 0 0.354332 0.756879 1.256907 14 1 0 0.772825 1.724729 0.980133 15 1 0 -0.548775 0.896645 1.851355 16 1 0 1.087548 0.180234 1.821130 17 7 0 0.000011 -0.000018 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175576 4.6173075 4.6171560 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0880244473 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.704246 -0.211168 -0.676313 0.045251 Ang= -90.46 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271899 A.U. after 7 cycles NFock= 7 Conv=0.47D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002471 -0.000008348 -0.000004487 2 1 -0.000000257 -0.000008968 0.000009178 3 1 -0.000007977 0.000014937 0.000005398 4 1 0.000000361 -0.000003782 -0.000019073 5 6 0.000004260 0.000006971 -0.000007080 6 1 -0.000004027 -0.000002180 -0.000003910 7 1 -0.000000423 0.000003017 0.000014283 8 1 -0.000006303 0.000011573 0.000010365 9 6 0.000009094 -0.000002820 0.000014939 10 1 0.000014568 -0.000019289 0.000004701 11 1 -0.000010941 0.000002703 -0.000016217 12 1 0.000001071 0.000008698 -0.000005141 13 6 -0.000013352 0.000015095 -0.000014588 14 1 -0.000002612 0.000000373 0.000014786 15 1 -0.000008615 0.000002738 0.000017259 16 1 0.000014994 0.000001059 -0.000010458 17 7 0.000007688 -0.000021775 -0.000009956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021775 RMS 0.000010105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030012 RMS 0.000009304 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.65D-06 DEPred=-8.70D-09 R=-1.90D+02 Trust test=-1.90D+02 RLast= 3.70D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00004 0.00396 0.00636 0.00831 0.03400 Eigenvalues --- 0.04349 0.05114 0.05265 0.05705 0.05761 Eigenvalues --- 0.05827 0.05852 0.05945 0.06960 0.07854 Eigenvalues --- 0.08586 0.13103 0.14873 0.15365 0.15601 Eigenvalues --- 0.15948 0.16005 0.16502 0.16987 0.18658 Eigenvalues --- 0.20460 0.23531 0.23971 0.25378 0.29257 Eigenvalues --- 0.32237 0.33178 0.35463 0.35989 0.36922 Eigenvalues --- 0.37129 0.37203 0.37230 0.37241 0.37400 Eigenvalues --- 0.37491 0.37606 0.42208 0.46030 0.71988 Eigenvalue 1 is 4.09D-05 Eigenvector: D3 D9 D6 D1 D7 1 -0.27931 -0.27861 -0.27531 -0.26403 -0.26333 D4 D2 D8 D5 D16 1 -0.26003 -0.25971 -0.25901 -0.25571 -0.14430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.46983201D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.16348 0.07400 0.39845 0.08013 0.28394 Iteration 1 RMS(Cart)= 0.00037544 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R2 2.06008 0.00002 0.00004 0.00000 0.00004 2.06011 R3 2.06015 -0.00001 -0.00004 0.00000 -0.00004 2.06012 R4 2.85243 -0.00001 -0.00002 -0.00001 -0.00003 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06015 -0.00001 -0.00003 0.00000 -0.00003 2.06012 R7 2.06013 -0.00001 -0.00001 0.00000 -0.00002 2.06011 R8 2.85246 -0.00002 -0.00005 0.00000 -0.00005 2.85241 R9 2.06016 -0.00002 -0.00004 0.00000 -0.00005 2.06011 R10 2.06007 0.00001 0.00004 0.00000 0.00004 2.06011 R11 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06011 R12 2.85243 -0.00001 -0.00002 -0.00001 -0.00003 2.85240 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06015 -0.00001 -0.00004 0.00000 -0.00004 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.85238 0.00000 -0.00001 0.00002 0.00001 2.85239 A1 1.92060 0.00000 0.00004 0.00001 0.00005 1.92066 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90047 0.00001 0.00003 0.00001 0.00004 1.90051 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90042 0.00001 0.00008 -0.00001 0.00008 1.90049 A6 1.90069 -0.00002 -0.00016 -0.00001 -0.00017 1.90052 A7 1.92073 0.00000 -0.00006 0.00001 -0.00005 1.92068 A8 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A9 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92056 0.00001 0.00008 0.00000 0.00008 1.92065 A11 1.90044 0.00001 0.00007 -0.00001 0.00006 1.90050 A12 1.90056 -0.00002 -0.00008 0.00000 -0.00007 1.90049 A13 1.92069 0.00000 -0.00003 -0.00001 -0.00003 1.92066 A14 1.92070 0.00000 -0.00004 0.00000 -0.00004 1.92066 A15 1.90060 -0.00002 -0.00008 -0.00001 -0.00010 1.90050 A16 1.92057 0.00000 0.00007 0.00000 0.00007 1.92064 A17 1.90042 0.00001 0.00008 0.00001 0.00009 1.90051 A18 1.90050 0.00000 0.00000 0.00001 0.00001 1.90050 A19 1.92050 0.00002 0.00013 -0.00001 0.00012 1.92062 A20 1.92071 -0.00001 -0.00004 -0.00001 -0.00006 1.92065 A21 1.90063 -0.00002 -0.00010 0.00000 -0.00010 1.90053 A22 1.92065 0.00000 0.00002 0.00000 0.00002 1.92067 A23 1.90064 -0.00002 -0.00013 0.00001 -0.00012 1.90052 A24 1.90035 0.00003 0.00011 0.00001 0.00013 1.90048 A25 1.91073 -0.00001 -0.00011 0.00001 -0.00010 1.91063 A26 1.91069 0.00000 -0.00006 0.00000 -0.00005 1.91064 A27 1.91056 0.00001 0.00008 -0.00002 0.00006 1.91062 A28 1.91058 0.00000 0.00004 0.00000 0.00004 1.91062 A29 1.91060 0.00000 0.00005 0.00000 0.00005 1.91065 A30 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 D1 1.04734 -0.00001 -0.00005 -0.00009 -0.00014 1.04720 D2 -3.14142 -0.00001 -0.00010 -0.00008 -0.00018 3.14159 D3 -1.04703 -0.00001 -0.00008 -0.00008 -0.00017 -1.04720 D4 -3.14159 0.00000 0.00007 -0.00007 0.00000 -3.14159 D5 -1.04716 0.00000 0.00002 -0.00006 -0.00005 -1.04721 D6 1.04723 0.00000 0.00003 -0.00007 -0.00004 1.04719 D7 -1.04713 0.00000 0.00003 -0.00008 -0.00006 -1.04719 D8 1.04729 0.00000 -0.00003 -0.00008 -0.00010 1.04719 D9 -3.14151 0.00000 -0.00001 -0.00008 -0.00009 3.14159 D10 1.04662 0.00000 0.00054 -0.00003 0.00051 1.04713 D11 -1.04787 0.00000 0.00065 -0.00004 0.00061 -1.04726 D12 3.14097 0.00000 0.00060 -0.00005 0.00055 3.14152 D13 3.14107 0.00000 0.00050 -0.00003 0.00047 3.14155 D14 1.04658 0.00000 0.00062 -0.00004 0.00058 1.04716 D15 -1.04776 0.00000 0.00056 -0.00005 0.00051 -1.04725 D16 -1.04783 0.00000 0.00060 -0.00003 0.00057 -1.04726 D17 3.14086 0.00001 0.00071 -0.00004 0.00067 3.14154 D18 1.04652 0.00001 0.00065 -0.00004 0.00061 1.04713 D19 1.04752 0.00000 -0.00034 -0.00005 -0.00039 1.04714 D20 -3.14114 -0.00001 -0.00049 -0.00004 -0.00052 3.14152 D21 -1.04682 0.00000 -0.00040 -0.00003 -0.00044 -1.04725 D22 -3.14122 0.00000 -0.00037 -0.00006 -0.00043 3.14153 D23 -1.04670 -0.00001 -0.00052 -0.00005 -0.00057 -1.04727 D24 1.04763 0.00000 -0.00044 -0.00004 -0.00048 1.04715 D25 -1.04698 0.00001 -0.00024 -0.00005 -0.00029 -1.04727 D26 1.04754 0.00000 -0.00039 -0.00004 -0.00042 1.04711 D27 -3.14133 0.00000 -0.00031 -0.00003 -0.00034 3.14152 D28 1.04637 0.00000 0.00074 -0.00006 0.00067 1.04705 D29 -1.04808 0.00001 0.00080 -0.00006 0.00074 -1.04734 D30 3.14079 0.00000 0.00072 -0.00007 0.00065 3.14144 D31 3.14074 0.00000 0.00076 -0.00007 0.00069 3.14143 D32 1.04628 0.00000 0.00082 -0.00007 0.00076 1.04704 D33 -1.04803 0.00000 0.00074 -0.00007 0.00067 -1.04736 D34 -1.04807 0.00000 0.00078 -0.00005 0.00073 -1.04734 D35 3.14066 0.00001 0.00084 -0.00005 0.00079 3.14145 D36 1.04635 0.00000 0.00076 -0.00006 0.00071 1.04706 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.001391 0.000060 NO RMS Displacement 0.000375 0.000040 NO Predicted change in Energy=-3.235661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585145 0.662356 1.232424 2 1 0 1.675252 0.656688 1.222913 3 1 0 0.216704 1.688326 1.222786 4 1 0 0.216465 0.141209 2.116135 5 6 0 0.584914 -1.472353 0.000094 6 1 0 0.216282 -1.976910 0.893394 7 1 0 0.216277 -1.977042 -0.893136 8 1 0 1.675025 -1.461441 0.000085 9 6 0 -1.427460 -0.048989 -0.000074 10 1 0 -1.780287 0.982502 -0.000071 11 1 0 -1.780444 -0.564651 -0.893353 12 1 0 -1.780523 -0.564696 0.893152 13 6 0 0.585262 0.662255 -1.232442 14 1 0 1.675371 0.656737 -1.222768 15 1 0 0.216808 0.140943 -2.116149 16 1 0 0.216687 1.688179 -1.222985 17 7 0 0.081965 -0.049181 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786516 0.000000 4 H 1.090167 1.786511 1.786517 0.000000 5 C 2.464877 2.686436 3.408878 2.686441 0.000000 6 H 2.686396 3.028698 3.680007 2.445715 1.090162 7 H 3.408883 3.680054 4.232262 3.680040 1.090167 8 H 2.686450 2.445768 3.680046 3.028788 1.090165 9 C 2.464881 3.408885 2.686433 2.686449 2.464876 10 H 2.686411 3.680026 2.445719 3.028716 3.408884 11 H 3.408883 4.232267 3.680020 3.680068 2.686464 12 H 2.686474 3.680068 3.028809 2.445803 2.686390 13 C 2.464866 2.686425 2.686411 3.408881 2.464892 14 H 2.686372 2.445681 3.028634 3.680007 2.686543 15 H 3.408883 3.679998 3.680066 4.232284 2.686393 16 H 2.686467 3.028828 2.445771 3.680060 3.408882 17 N 1.509422 2.128930 2.128921 2.128940 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786530 0.000000 8 H 1.786517 1.786514 0.000000 9 C 2.686457 2.686414 3.408876 0.000000 10 H 3.680039 3.680045 4.232262 1.090165 0.000000 11 H 3.028837 2.445760 3.680045 1.090162 1.786515 12 H 2.445727 3.028656 3.680019 1.090165 1.786523 13 C 3.408888 2.686478 2.686409 2.464883 2.686470 14 H 3.680106 3.028928 2.445823 3.408899 3.680039 15 H 3.680034 2.445735 3.028610 2.686534 3.028927 16 H 4.232250 3.680033 3.680049 2.686352 2.445692 17 N 2.128929 2.128936 2.128924 1.509425 2.128933 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 C 2.686419 3.408885 0.000000 14 H 3.680076 4.232283 1.090166 0.000000 15 H 2.445835 3.680102 1.090166 1.786499 0.000000 16 H 3.028603 3.679991 1.090164 1.786514 1.786528 17 N 2.128931 2.128931 1.509421 2.128946 2.128942 16 17 16 H 0.000000 17 N 2.128909 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520054 0.606448 -1.280667 2 1 0 1.094339 1.501219 -1.039756 3 1 0 1.156607 -0.122086 -1.783157 4 1 0 -0.325956 0.865641 -1.917495 5 6 0 -0.883836 0.998669 0.707013 6 1 0 -1.718916 1.254856 0.054737 7 1 0 -1.253946 0.551358 1.629723 8 1 0 -0.298629 1.890368 0.932548 9 6 0 -0.797925 -1.241020 -0.318673 10 1 0 -0.151168 -1.955190 -0.828697 11 1 0 -1.168611 -1.670969 0.612019 12 1 0 -1.633761 -0.967478 -0.962889 13 6 0 1.161701 -0.364096 0.892326 14 1 0 1.731114 0.538170 1.116261 15 1 0 0.775780 -0.800672 1.813699 16 1 0 1.793175 -1.085201 0.372994 17 7 0 0.000001 -0.000003 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174674 4.6174357 4.6174136 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0901255464 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.861857 -0.394069 -0.309415 0.078584 Ang= -60.95 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274128 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000606 0.000002268 0.000000183 2 1 -0.000000008 -0.000000738 -0.000001097 3 1 -0.000000214 0.000002896 0.000001592 4 1 -0.000002335 -0.000002434 -0.000000314 5 6 0.000003034 0.000002915 -0.000002616 6 1 -0.000002080 -0.000002876 -0.000000489 7 1 0.000002354 0.000001396 0.000000782 8 1 -0.000002063 0.000000700 0.000000861 9 6 -0.000005091 -0.000003330 0.000000299 10 1 0.000000132 -0.000006407 -0.000000342 11 1 0.000003782 0.000005130 -0.000005308 12 1 0.000004150 0.000005409 -0.000000370 13 6 0.000001379 0.000001148 -0.000003934 14 1 0.000000024 0.000002302 0.000007789 15 1 -0.000001424 0.000000603 0.000001219 16 1 0.000001153 -0.000000530 -0.000002867 17 7 -0.000002188 -0.000008450 0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008450 RMS 0.000003036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007237 RMS 0.000002201 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.23D-06 DEPred=-3.24D-08 R= 6.89D+01 TightC=F SS= 1.41D+00 RLast= 3.08D-03 DXNew= 8.4090D-02 9.2425D-03 Trust test= 6.89D+01 RLast= 3.08D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00005 0.00120 0.00352 0.00689 0.01948 Eigenvalues --- 0.04403 0.05087 0.05223 0.05631 0.05775 Eigenvalues --- 0.05831 0.05984 0.06144 0.06443 0.07502 Eigenvalues --- 0.09990 0.13039 0.14340 0.14954 0.15425 Eigenvalues --- 0.15775 0.16041 0.16348 0.17435 0.18417 Eigenvalues --- 0.20858 0.21140 0.23287 0.24722 0.29396 Eigenvalues --- 0.32889 0.34047 0.35971 0.36286 0.36983 Eigenvalues --- 0.37167 0.37206 0.37244 0.37281 0.37435 Eigenvalues --- 0.37729 0.38497 0.46041 0.52215 0.69642 Eigenvalue 1 is 5.22D-05 Eigenvector: D7 D9 D1 D3 D4 1 0.33018 0.31929 0.29858 0.28769 0.28641 D8 D6 D2 D5 D33 1 0.28184 0.27552 0.25024 0.23807 0.15689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.82064698D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.19391 0.12667 0.15050 0.29858 0.23034 Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R8 2.85241 0.00000 0.00000 -0.00001 0.00000 2.85240 R9 2.06011 -0.00001 0.00000 -0.00001 -0.00001 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R11 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R12 2.85240 0.00000 0.00001 -0.00004 -0.00003 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 -0.00002 0.00002 0.00000 2.85239 A1 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92065 A2 1.92064 0.00000 0.00000 0.00002 0.00002 1.92067 A3 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A4 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 A5 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A6 1.90052 0.00000 0.00001 -0.00002 -0.00001 1.90050 A7 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A8 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A9 1.90050 0.00000 0.00001 -0.00003 -0.00001 1.90048 A10 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92063 A11 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A12 1.90049 0.00000 0.00000 0.00004 0.00004 1.90053 A13 1.92066 0.00000 0.00001 -0.00002 -0.00002 1.92064 A14 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A15 1.90050 0.00000 0.00001 -0.00004 -0.00003 1.90048 A16 1.92064 0.00001 0.00000 0.00003 0.00003 1.92066 A17 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A18 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A19 1.92062 0.00001 0.00001 0.00001 0.00001 1.92064 A20 1.92065 0.00000 0.00001 -0.00005 -0.00003 1.92061 A21 1.90053 -0.00001 0.00000 -0.00001 -0.00001 1.90052 A22 1.92067 0.00000 0.00000 0.00003 0.00004 1.92071 A23 1.90052 0.00000 -0.00001 0.00001 -0.00001 1.90052 A24 1.90048 0.00001 -0.00001 0.00001 0.00000 1.90048 A25 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A26 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A27 1.91062 0.00000 0.00002 -0.00005 -0.00003 1.91059 A28 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A29 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 D1 1.04720 0.00000 0.00006 -0.00008 -0.00003 1.04718 D2 3.14159 0.00000 0.00005 -0.00004 0.00001 -3.14159 D3 -1.04720 0.00000 0.00006 -0.00006 0.00000 -1.04720 D4 -3.14159 0.00000 0.00004 -0.00007 -0.00002 3.14157 D5 -1.04721 0.00000 0.00004 -0.00003 0.00001 -1.04719 D6 1.04719 0.00000 0.00004 -0.00004 0.00000 1.04719 D7 -1.04719 0.00000 0.00005 -0.00010 -0.00004 -1.04723 D8 1.04719 0.00000 0.00005 -0.00006 -0.00001 1.04718 D9 3.14159 0.00000 0.00005 -0.00007 -0.00002 3.14157 D10 1.04713 0.00000 0.00003 -0.00003 -0.00001 1.04712 D11 -1.04726 0.00000 0.00004 -0.00006 -0.00003 -1.04729 D12 3.14152 0.00000 0.00004 -0.00009 -0.00005 3.14147 D13 3.14155 0.00000 0.00002 -0.00003 -0.00001 3.14154 D14 1.04716 0.00000 0.00003 -0.00006 -0.00003 1.04713 D15 -1.04725 0.00000 0.00004 -0.00009 -0.00005 -1.04730 D16 -1.04726 0.00000 0.00002 -0.00002 0.00000 -1.04726 D17 3.14154 0.00000 0.00003 -0.00005 -0.00002 3.14152 D18 1.04713 0.00000 0.00004 -0.00008 -0.00004 1.04709 D19 1.04714 0.00000 0.00004 0.00004 0.00008 1.04721 D20 3.14152 0.00000 0.00003 0.00007 0.00010 -3.14157 D21 -1.04725 0.00000 0.00002 0.00009 0.00011 -1.04714 D22 3.14153 0.00000 0.00005 -0.00001 0.00004 3.14158 D23 -1.04727 0.00000 0.00004 0.00002 0.00006 -1.04720 D24 1.04715 0.00000 0.00003 0.00004 0.00008 1.04722 D25 -1.04727 0.00000 0.00004 0.00005 0.00009 -1.04718 D26 1.04711 0.00000 0.00003 0.00008 0.00011 1.04722 D27 3.14152 0.00000 0.00002 0.00010 0.00012 -3.14154 D28 1.04705 0.00000 0.00004 -0.00007 -0.00004 1.04701 D29 -1.04734 0.00000 0.00003 -0.00005 -0.00002 -1.04737 D30 3.14144 0.00000 0.00004 -0.00009 -0.00005 3.14139 D31 3.14143 0.00000 0.00004 -0.00007 -0.00003 3.14140 D32 1.04704 0.00000 0.00004 -0.00005 -0.00001 1.04703 D33 -1.04736 0.00000 0.00004 -0.00009 -0.00004 -1.04740 D34 -1.04734 0.00000 0.00003 -0.00002 0.00001 -1.04733 D35 3.14145 0.00000 0.00002 0.00000 0.00003 3.14148 D36 1.04706 0.00000 0.00003 -0.00003 -0.00001 1.04705 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000170 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-3.757718D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585139 0.662346 1.232408 2 1 0 1.675241 0.656677 1.222887 3 1 0 0.216701 1.688317 1.222777 4 1 0 0.216445 0.141207 2.116117 5 6 0 0.584924 -1.472357 0.000077 6 1 0 0.216322 -1.976909 0.893391 7 1 0 0.216271 -1.977058 -0.893138 8 1 0 1.675033 -1.461469 0.000045 9 6 0 -1.427460 -0.048994 -0.000066 10 1 0 -1.780253 0.982502 -0.000152 11 1 0 -1.780454 -0.564700 -0.893314 12 1 0 -1.780544 -0.564606 0.893203 13 6 0 0.585253 0.662263 -1.232426 14 1 0 1.675362 0.656776 -1.222716 15 1 0 0.216829 0.140944 -2.116139 16 1 0 0.216684 1.688188 -1.222948 17 7 0 0.081949 -0.049197 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090164 1.786510 0.000000 4 H 1.090167 1.786520 1.786508 0.000000 5 C 2.464872 2.686418 3.408877 2.686445 0.000000 6 H 2.686377 3.028661 3.679997 2.445705 1.090161 7 H 3.408880 3.680043 4.232266 3.680036 1.090166 8 H 2.686481 2.445790 3.680076 3.028830 1.090163 9 C 2.464864 3.408862 2.686422 2.686417 2.464884 10 H 2.686407 3.680003 2.445722 3.028725 3.408870 11 H 3.408866 4.232245 3.680021 3.680026 2.686448 12 H 2.686434 3.680037 3.028741 2.445743 2.686471 13 C 2.464834 2.686385 2.686380 3.408850 2.464887 14 H 2.686308 2.445602 3.028564 3.679953 2.686538 15 H 3.408853 3.679951 3.680044 4.232257 2.686375 16 H 2.686426 3.028780 2.445725 3.680015 3.408876 17 N 1.509415 2.128920 2.128922 2.128924 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786530 0.000000 8 H 1.786501 1.786504 0.000000 9 C 2.686474 2.686421 3.408893 0.000000 10 H 3.680060 3.680017 4.232257 1.090159 0.000000 11 H 3.028822 2.445744 3.680038 1.090160 1.786497 12 H 2.445828 3.028747 3.680097 1.090162 1.786512 13 C 3.408876 2.686499 2.686418 2.464876 2.686386 14 H 3.680082 3.028969 2.445835 3.408884 3.679950 15 H 3.680024 2.445745 3.028584 2.686546 3.028854 16 H 4.232237 3.680054 3.680059 2.686346 2.445604 17 N 2.128917 2.128938 2.128951 1.509409 2.128896 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686449 3.408886 0.000000 14 H 3.680105 4.232278 1.090166 0.000000 15 H 2.445890 3.680142 1.090164 1.786507 0.000000 16 H 3.028651 3.679959 1.090163 1.786491 1.786548 17 N 2.128918 2.128932 1.509421 2.128939 2.128937 16 17 16 H 0.000000 17 N 2.128908 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597320 0.266104 -1.360402 2 1 0 0.614450 1.342216 -1.533994 3 1 0 1.611714 -0.132491 -1.384587 4 1 0 -0.015160 -0.224753 -2.116967 5 6 0 -1.405973 0.547110 0.047947 6 1 0 -2.002887 0.054154 -0.719605 7 1 0 -1.828032 0.349940 1.033570 8 1 0 -1.373300 1.621060 -0.136501 9 6 0 -0.030040 -1.487582 0.254083 10 1 0 0.989228 -1.872538 0.217382 11 1 0 -0.462732 -1.668916 1.238127 12 1 0 -0.637644 -1.964837 -0.515007 13 6 0 0.838691 0.674371 1.058372 14 1 0 0.854117 1.747298 0.865889 15 1 0 0.399171 0.476453 2.036181 16 1 0 1.851163 0.272484 1.015461 17 7 0 -0.000011 -0.000013 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175164 4.6174903 4.6174106 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908342698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931224 0.229744 0.112941 -0.259392 Ang= 42.75 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271941 A.U. after 6 cycles NFock= 6 Conv=0.67D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005725 -0.000002854 0.000004302 2 1 0.000005094 -0.000005847 -0.000000523 3 1 0.000001531 0.000001799 0.000000987 4 1 0.000002158 -0.000000218 -0.000001702 5 6 -0.000003170 0.000008952 0.000000325 6 1 -0.000004296 -0.000005255 -0.000000980 7 1 -0.000001278 -0.000001710 0.000000454 8 1 0.000001377 -0.000000790 -0.000002682 9 6 0.000000835 -0.000000507 -0.000003196 10 1 -0.000007246 0.000005354 0.000001666 11 1 0.000000269 -0.000000745 -0.000001554 12 1 0.000001251 -0.000002124 0.000001670 13 6 0.000002401 -0.000001329 -0.000001534 14 1 -0.000000740 -0.000002950 0.000001622 15 1 -0.000004664 0.000003945 -0.000001226 16 1 -0.000002221 0.000000214 -0.000001769 17 7 0.000014422 0.000004066 0.000004139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014422 RMS 0.000003713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010409 RMS 0.000002596 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 2.19D-06 DEPred=-3.76D-10 R=-5.82D+03 Trust test=-5.82D+03 RLast= 3.25D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00010 0.00237 0.00285 0.00663 0.01704 Eigenvalues --- 0.03936 0.05070 0.05181 0.05286 0.05791 Eigenvalues --- 0.05834 0.06018 0.06309 0.06987 0.08936 Eigenvalues --- 0.11129 0.11838 0.13303 0.14367 0.15427 Eigenvalues --- 0.15604 0.16063 0.16535 0.17607 0.18495 Eigenvalues --- 0.19236 0.21546 0.23141 0.26822 0.31739 Eigenvalues --- 0.32607 0.34723 0.35716 0.36278 0.36947 Eigenvalues --- 0.37097 0.37215 0.37240 0.37290 0.37473 Eigenvalues --- 0.39356 0.40084 0.44646 0.66201 0.82872 Eigenvalue 1 is 9.85D-05 Eigenvector: D9 D7 D25 D3 D6 1 0.24408 0.23937 0.23925 0.23470 0.23110 D1 D8 D4 D22 D2 1 0.22999 0.22844 0.22639 0.22488 0.21907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08583358D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.10285 -0.23933 0.22644 0.68340 0.22664 Iteration 1 RMS(Cart)= 0.00035416 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R2 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R3 2.06012 0.00000 0.00000 0.00004 0.00004 2.06016 R4 2.85238 0.00000 0.00002 -0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06012 0.00000 0.00000 0.00003 0.00003 2.06015 R7 2.06011 0.00000 0.00001 0.00002 0.00003 2.06014 R8 2.85240 0.00000 0.00001 -0.00004 -0.00003 2.85237 R9 2.06010 0.00001 0.00002 0.00001 0.00003 2.06013 R10 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R12 2.85237 0.00000 0.00004 -0.00002 0.00002 2.85239 R13 2.06011 0.00000 0.00000 0.00004 0.00004 2.06015 R14 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R15 2.06011 0.00000 0.00000 0.00002 0.00003 2.06014 R16 2.85239 0.00000 -0.00002 0.00015 0.00013 2.85252 A1 1.92065 0.00000 -0.00002 0.00005 0.00004 1.92069 A2 1.92067 0.00000 -0.00002 -0.00006 -0.00008 1.92059 A3 1.90051 0.00000 -0.00001 -0.00003 -0.00004 1.90046 A4 1.92064 0.00000 0.00002 -0.00002 -0.00001 1.92063 A5 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90048 A6 1.90050 0.00000 0.00004 0.00007 0.00011 1.90062 A7 1.92068 0.00000 -0.00001 0.00008 0.00007 1.92075 A8 1.92064 0.00000 0.00002 0.00004 0.00005 1.92069 A9 1.90048 0.00000 0.00003 -0.00012 -0.00009 1.90039 A10 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A12 1.90053 0.00000 -0.00004 -0.00001 -0.00004 1.90048 A13 1.92064 0.00000 0.00003 0.00002 0.00004 1.92068 A14 1.92066 0.00000 0.00001 0.00008 0.00009 1.92075 A15 1.90048 0.00001 0.00005 -0.00007 -0.00003 1.90045 A16 1.92066 0.00000 -0.00003 -0.00006 -0.00009 1.92058 A17 1.90051 0.00000 -0.00002 0.00000 -0.00002 1.90049 A18 1.90052 0.00000 -0.00003 0.00003 0.00000 1.90052 A19 1.92064 0.00000 -0.00002 -0.00014 -0.00016 1.92048 A20 1.92061 0.00000 0.00005 -0.00007 -0.00002 1.92060 A21 1.90052 0.00000 0.00002 0.00008 0.00010 1.90061 A22 1.92071 0.00000 -0.00003 0.00002 -0.00001 1.92070 A23 1.90052 0.00000 0.00001 0.00014 0.00015 1.90066 A24 1.90048 0.00000 -0.00002 -0.00003 -0.00005 1.90042 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91064 0.00000 0.00000 0.00007 0.00007 1.91071 A27 1.91059 0.00000 0.00004 -0.00012 -0.00008 1.91052 A28 1.91065 0.00000 -0.00003 -0.00002 -0.00004 1.91061 A29 1.91064 0.00000 0.00000 0.00005 0.00005 1.91069 A30 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 D1 1.04718 0.00000 0.00012 -0.00074 -0.00062 1.04656 D2 -3.14159 0.00000 0.00009 -0.00071 -0.00063 3.14097 D3 -1.04720 0.00000 0.00010 -0.00074 -0.00064 -1.04784 D4 3.14157 0.00000 0.00009 -0.00070 -0.00061 3.14096 D5 -1.04719 0.00000 0.00006 -0.00068 -0.00062 -1.04781 D6 1.04719 0.00000 0.00007 -0.00070 -0.00063 1.04656 D7 -1.04723 0.00000 0.00013 -0.00069 -0.00057 -1.04780 D8 1.04718 0.00000 0.00009 -0.00067 -0.00057 1.04661 D9 3.14157 0.00000 0.00011 -0.00069 -0.00058 3.14099 D10 1.04712 0.00000 -0.00001 0.00026 0.00025 1.04737 D11 -1.04729 0.00000 0.00001 0.00018 0.00019 -1.04710 D12 3.14147 0.00000 0.00004 0.00016 0.00019 -3.14152 D13 3.14154 0.00000 -0.00001 0.00030 0.00029 -3.14136 D14 1.04713 0.00000 0.00001 0.00021 0.00023 1.04736 D15 -1.04730 0.00000 0.00004 0.00019 0.00023 -1.04707 D16 -1.04726 0.00000 -0.00003 0.00030 0.00027 -1.04699 D17 3.14152 0.00000 -0.00001 0.00022 0.00021 -3.14146 D18 1.04709 0.00000 0.00002 0.00019 0.00021 1.04730 D19 1.04721 0.00000 0.00001 -0.00061 -0.00060 1.04662 D20 -3.14157 0.00000 -0.00001 -0.00056 -0.00057 3.14105 D21 -1.04714 0.00000 -0.00003 -0.00051 -0.00054 -1.04769 D22 3.14158 0.00000 0.00006 -0.00063 -0.00057 3.14101 D23 -1.04720 0.00000 0.00004 -0.00059 -0.00055 -1.04775 D24 1.04722 0.00000 0.00002 -0.00053 -0.00052 1.04670 D25 -1.04718 0.00000 -0.00001 -0.00068 -0.00069 -1.04788 D26 1.04722 0.00000 -0.00003 -0.00064 -0.00067 1.04655 D27 -3.14154 0.00000 -0.00005 -0.00059 -0.00064 3.14101 D28 1.04701 0.00000 0.00004 -0.00036 -0.00031 1.04670 D29 -1.04737 0.00000 0.00002 -0.00033 -0.00030 -1.04767 D30 3.14139 0.00000 0.00006 -0.00034 -0.00028 3.14111 D31 3.14140 0.00000 0.00004 -0.00040 -0.00036 3.14104 D32 1.04703 0.00000 0.00002 -0.00037 -0.00035 1.04668 D33 -1.04740 0.00000 0.00006 -0.00038 -0.00032 -1.04773 D34 -1.04733 0.00000 -0.00001 -0.00030 -0.00032 -1.04765 D35 3.14148 0.00000 -0.00003 -0.00027 -0.00031 3.14117 D36 1.04705 0.00000 0.00001 -0.00029 -0.00028 1.04677 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001268 0.000060 NO RMS Displacement 0.000354 0.000040 NO Predicted change in Energy=-1.598553D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585223 0.662383 1.232360 2 1 0 1.675321 0.656133 1.223032 3 1 0 0.217289 1.688547 1.222367 4 1 0 0.216172 0.141703 2.116218 5 6 0 0.584885 -1.472375 0.000133 6 1 0 0.216089 -1.976872 0.893406 7 1 0 0.216396 -1.977049 -0.893186 8 1 0 1.675009 -1.461449 0.000289 9 6 0 -1.427491 -0.049077 -0.000002 10 1 0 -1.780299 0.982432 0.000482 11 1 0 -1.780465 -0.564335 -0.893513 12 1 0 -1.780536 -0.565277 0.892952 13 6 0 0.585190 0.662285 -1.232467 14 1 0 1.675320 0.657140 -1.222736 15 1 0 0.217099 0.140855 -2.116287 16 1 0 0.216315 1.688116 -1.223071 17 7 0 0.081927 -0.049227 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.090178 1.786543 0.000000 4 H 1.090188 1.786487 1.786532 0.000000 5 C 2.464868 2.686090 3.408872 2.686821 0.000000 6 H 2.686413 3.028321 3.680151 2.446145 1.090167 7 H 3.408897 3.679740 4.232275 3.680437 1.090183 8 H 2.686316 2.445251 3.679795 3.029101 1.090179 9 C 2.464936 3.408898 2.686787 2.686339 2.464840 10 H 2.686196 3.680002 2.445805 3.028046 3.408838 11 H 3.408908 4.232229 3.680142 3.680153 2.686638 12 H 2.686850 3.680183 3.029776 2.446026 2.686107 13 C 2.464827 2.686615 2.686033 3.408939 2.464970 14 H 2.686231 2.445768 3.027901 3.680136 2.686874 15 H 3.408951 3.680078 3.679940 4.232505 2.686450 16 H 2.686515 3.029374 2.445438 3.679978 3.408926 17 N 1.509421 2.128894 2.128921 2.129028 1.509410 6 7 8 9 10 6 H 0.000000 7 H 1.786592 0.000000 8 H 1.786552 1.786531 0.000000 9 C 2.686248 2.686488 3.408857 0.000000 10 H 3.679723 3.680212 4.232222 1.090176 0.000000 11 H 3.028955 2.446061 3.680217 1.090157 1.786537 12 H 2.445223 3.028387 3.679778 1.090170 1.786590 13 C 3.408918 2.686485 2.686566 2.464932 2.686670 14 H 3.680412 3.029193 2.446264 3.408996 3.680133 15 H 3.680084 2.445709 3.028659 2.686896 3.029614 16 H 4.232211 3.679980 3.680238 2.686230 2.445718 17 N 2.128838 2.128944 2.128915 1.509419 2.128898 11 12 13 14 15 11 H 0.000000 12 H 1.786465 0.000000 13 C 2.686226 3.408955 0.000000 14 H 3.680059 4.232420 1.090185 0.000000 15 H 2.445963 3.680311 1.090192 1.786446 0.000000 16 H 3.028081 3.680047 1.090177 1.786507 1.786575 17 N 2.128908 2.128944 1.509487 2.129082 2.129124 16 17 16 H 0.000000 17 N 2.128938 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542389 1.096864 -0.883754 2 1 0 1.168765 1.756678 -0.283138 3 1 0 1.131985 0.647120 -1.682876 4 1 0 -0.293015 1.656303 -1.305224 5 6 0 -0.818581 0.608778 1.112519 6 1 0 -1.643541 1.172128 0.676008 7 1 0 -1.205195 -0.190931 1.744574 8 1 0 -0.181136 1.272205 1.697342 9 6 0 -0.870814 -0.921690 -0.818899 10 1 0 -0.270898 -1.355336 -1.619234 11 1 0 -1.256675 -1.709828 -0.172067 12 1 0 -1.695725 -0.346486 -1.239770 13 6 0 1.146994 -0.783956 0.590133 14 1 0 1.769572 -0.109814 1.178718 15 1 0 0.745225 -1.572622 1.226612 16 1 0 1.731029 -1.219409 -0.220897 17 7 0 -0.000045 0.000003 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175849 4.6173398 4.6171752 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0883789959 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843247 -0.440795 -0.174521 0.253330 Ang= -65.03 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273935 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011292 0.000004416 0.000021734 2 1 0.000002190 0.000009890 -0.000003545 3 1 0.000004421 -0.000011758 0.000003407 4 1 -0.000006049 -0.000008764 -0.000022033 5 6 0.000011463 0.000001695 -0.000004228 6 1 0.000004713 -0.000009232 -0.000009268 7 1 0.000002567 0.000005647 0.000010479 8 1 -0.000008451 -0.000007994 -0.000002034 9 6 0.000005204 0.000008104 -0.000001196 10 1 -0.000007346 -0.000010712 0.000000823 11 1 0.000000933 0.000001677 -0.000007205 12 1 0.000002541 0.000009631 0.000002844 13 6 0.000002893 -0.000001131 -0.000010606 14 1 -0.000012245 -0.000001962 0.000021872 15 1 -0.000013354 0.000003859 0.000026401 16 1 0.000004320 -0.000008047 0.000000095 17 7 0.000017490 0.000014681 -0.000027539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027539 RMS 0.000010451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040394 RMS 0.000009845 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.99D-06 DEPred=-1.60D-09 R= 1.25D+03 TightC=F SS= 1.41D+00 RLast= 2.84D-03 DXNew= 8.4090D-02 8.5241D-03 Trust test= 1.25D+03 RLast= 2.84D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00033 0.00196 0.00397 0.00681 0.01733 Eigenvalues --- 0.03722 0.05089 0.05235 0.05307 0.05772 Eigenvalues --- 0.05856 0.05969 0.06459 0.06993 0.09254 Eigenvalues --- 0.10468 0.11692 0.13348 0.14375 0.15567 Eigenvalues --- 0.15591 0.15867 0.16119 0.17059 0.19288 Eigenvalues --- 0.20110 0.21145 0.23699 0.26790 0.30985 Eigenvalues --- 0.32989 0.34208 0.36082 0.36508 0.36886 Eigenvalues --- 0.37129 0.37208 0.37259 0.37323 0.37464 Eigenvalues --- 0.38456 0.40071 0.41394 0.52744 0.61159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.54439695D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05739 0.50247 0.48812 -0.07115 0.02318 Iteration 1 RMS(Cart)= 0.00041910 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 0.00002 0.00003 2.06012 R2 2.06014 -0.00001 -0.00002 0.00002 0.00000 2.06014 R3 2.06016 -0.00001 -0.00004 0.00001 -0.00003 2.06012 R4 2.85239 -0.00001 -0.00001 -0.00005 -0.00006 2.85233 R5 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06010 R6 2.06015 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R7 2.06014 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R8 2.85237 0.00001 0.00003 -0.00002 0.00000 2.85238 R9 2.06013 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06012 0.00000 -0.00001 -0.00001 -0.00002 2.06010 R12 2.85239 0.00000 -0.00001 -0.00003 -0.00003 2.85236 R13 2.06015 -0.00001 -0.00004 -0.00002 -0.00006 2.06010 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06014 -0.00001 -0.00003 -0.00002 -0.00004 2.06009 R16 2.85252 -0.00004 -0.00012 -0.00006 -0.00017 2.85234 A1 1.92069 -0.00001 -0.00003 -0.00007 -0.00010 1.92059 A2 1.92059 0.00001 0.00006 -0.00010 -0.00004 1.92055 A3 1.90046 0.00001 0.00004 0.00002 0.00006 1.90052 A4 1.92063 0.00001 0.00001 0.00007 0.00008 1.92071 A5 1.90048 0.00001 0.00002 0.00009 0.00012 1.90060 A6 1.90062 -0.00003 -0.00011 0.00000 -0.00011 1.90050 A7 1.92075 -0.00001 -0.00007 0.00000 -0.00007 1.92068 A8 1.92069 -0.00001 -0.00004 -0.00002 -0.00006 1.92063 A9 1.90039 0.00001 0.00009 0.00002 0.00011 1.90050 A10 1.92064 0.00000 0.00001 -0.00003 -0.00002 1.92062 A11 1.90052 0.00000 -0.00001 0.00008 0.00007 1.90059 A12 1.90048 0.00001 0.00002 -0.00005 -0.00003 1.90045 A13 1.92068 -0.00001 -0.00004 0.00002 -0.00002 1.92067 A14 1.92075 -0.00001 -0.00009 -0.00003 -0.00011 1.92064 A15 1.90045 0.00001 0.00003 0.00007 0.00010 1.90056 A16 1.92058 0.00001 0.00008 -0.00001 0.00006 1.92064 A17 1.90049 0.00000 0.00003 -0.00002 0.00000 1.90049 A18 1.90052 0.00000 -0.00001 -0.00003 -0.00004 1.90049 A19 1.92048 0.00003 0.00015 -0.00003 0.00012 1.92060 A20 1.92060 0.00001 0.00003 0.00003 0.00006 1.92066 A21 1.90061 -0.00002 -0.00009 -0.00005 -0.00015 1.90047 A22 1.92070 0.00001 0.00000 -0.00005 -0.00005 1.92065 A23 1.90066 -0.00003 -0.00015 0.00010 -0.00004 1.90062 A24 1.90042 0.00001 0.00006 -0.00001 0.00005 1.90048 A25 1.91064 0.00000 -0.00002 -0.00011 -0.00012 1.91051 A26 1.91071 -0.00001 -0.00007 0.00009 0.00002 1.91073 A27 1.91052 0.00001 0.00009 0.00001 0.00010 1.91061 A28 1.91061 0.00001 0.00003 -0.00002 0.00001 1.91062 A29 1.91069 -0.00001 -0.00004 0.00003 -0.00001 1.91068 A30 1.91064 0.00000 0.00000 0.00000 0.00001 1.91065 D1 1.04656 0.00000 0.00059 0.00020 0.00079 1.04735 D2 3.14097 0.00000 0.00057 0.00016 0.00074 -3.14148 D3 -1.04784 0.00000 0.00059 0.00023 0.00082 -1.04702 D4 3.14096 0.00000 0.00059 0.00018 0.00077 -3.14146 D5 -1.04781 0.00000 0.00058 0.00014 0.00072 -1.04710 D6 1.04656 0.00000 0.00059 0.00020 0.00080 1.04736 D7 -1.04780 0.00000 0.00055 0.00031 0.00086 -1.04694 D8 1.04661 0.00000 0.00054 0.00028 0.00082 1.04742 D9 3.14099 0.00000 0.00056 0.00034 0.00090 -3.14130 D10 1.04737 0.00000 -0.00020 0.00035 0.00015 1.04753 D11 -1.04710 0.00000 -0.00012 0.00032 0.00020 -1.04690 D12 -3.14152 0.00001 -0.00012 0.00031 0.00019 -3.14133 D13 -3.14136 -0.00001 -0.00023 0.00041 0.00017 -3.14118 D14 1.04736 0.00000 -0.00016 0.00037 0.00022 1.04757 D15 -1.04707 0.00000 -0.00016 0.00037 0.00021 -1.04686 D16 -1.04699 -0.00001 -0.00021 0.00039 0.00018 -1.04681 D17 -3.14146 0.00000 -0.00014 0.00036 0.00022 -3.14124 D18 1.04730 0.00000 -0.00014 0.00035 0.00021 1.04752 D19 1.04662 0.00000 0.00050 0.00019 0.00069 1.04730 D20 3.14105 0.00000 0.00046 0.00010 0.00056 -3.14158 D21 -1.04769 0.00000 0.00043 0.00012 0.00055 -1.04713 D22 3.14101 0.00000 0.00049 0.00024 0.00073 -3.14145 D23 -1.04775 0.00000 0.00045 0.00015 0.00060 -1.04715 D24 1.04670 0.00000 0.00042 0.00018 0.00059 1.04730 D25 -1.04788 0.00001 0.00059 0.00019 0.00079 -1.04709 D26 1.04655 0.00001 0.00055 0.00010 0.00066 1.04721 D27 3.14101 0.00000 0.00052 0.00013 0.00065 -3.14153 D28 1.04670 0.00000 0.00036 -0.00010 0.00026 1.04696 D29 -1.04767 0.00000 0.00035 0.00001 0.00036 -1.04731 D30 3.14111 0.00000 0.00034 0.00001 0.00035 3.14146 D31 3.14104 0.00000 0.00041 -0.00011 0.00030 3.14134 D32 1.04668 0.00000 0.00039 0.00000 0.00040 1.04707 D33 -1.04773 0.00000 0.00038 0.00001 0.00039 -1.04734 D34 -1.04765 0.00000 0.00035 -0.00011 0.00024 -1.04741 D35 3.14117 0.00000 0.00034 0.00000 0.00034 3.14151 D36 1.04677 0.00000 0.00032 0.00001 0.00033 1.04710 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.001361 0.000060 NO RMS Displacement 0.000419 0.000040 NO Predicted change in Energy=-3.002124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585208 0.662310 1.232357 2 1 0 1.675321 0.656721 1.222708 3 1 0 0.216757 1.688295 1.222940 4 1 0 0.216772 0.140995 2.116074 5 6 0 0.584863 -1.472304 0.000142 6 1 0 0.215935 -1.976926 0.893281 7 1 0 0.216619 -1.976997 -0.893245 8 1 0 1.674973 -1.461349 0.000553 9 6 0 -1.427490 -0.048976 -0.000092 10 1 0 -1.780382 0.982489 -0.000225 11 1 0 -1.780452 -0.564795 -0.893289 12 1 0 -1.780526 -0.564556 0.893211 13 6 0 0.585197 0.662262 -1.232454 14 1 0 1.675295 0.656704 -1.222732 15 1 0 0.216786 0.141020 -2.116216 16 1 0 0.216656 1.688188 -1.222985 17 7 0 0.081912 -0.049150 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090171 0.000000 3 H 1.090179 1.786492 0.000000 4 H 1.090169 1.786461 1.786568 0.000000 5 C 2.464737 2.686357 3.408830 2.686148 0.000000 6 H 2.686429 3.028932 3.680016 2.445570 1.090159 7 H 3.408810 3.679884 4.232329 3.679931 1.090165 8 H 2.686048 2.445380 3.679793 3.028082 1.090165 9 C 2.464916 3.408913 2.686534 2.686605 2.464838 10 H 2.686595 3.680160 2.445989 3.029103 3.408870 11 H 3.408886 4.232247 3.680174 3.680124 2.686356 12 H 2.686431 3.680077 3.028729 2.445894 2.686380 13 C 2.464811 2.686303 2.686531 3.408826 2.464886 14 H 2.686221 2.445440 3.028667 3.679792 2.686474 15 H 3.408874 3.679903 3.680220 4.232290 2.686498 16 H 2.686440 3.028703 2.445925 3.680098 3.408860 17 N 1.509389 2.128918 2.128979 2.128904 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786497 1.786495 0.000000 9 C 2.686253 2.686649 3.408823 0.000000 10 H 3.679915 3.680226 4.232236 1.090162 0.000000 11 H 3.028450 2.445938 3.680044 1.090161 1.786519 12 H 2.445535 3.029027 3.679883 1.090160 1.786499 13 C 3.408873 2.686373 2.686566 2.464850 2.686428 14 H 3.680115 3.028644 2.445930 3.408828 3.679995 15 H 3.680050 2.445743 3.028961 2.686582 3.028889 16 H 4.232215 3.679988 3.680124 2.686340 2.445672 17 N 2.128916 2.128985 2.128883 1.509403 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686447 3.408838 0.000000 14 H 3.680052 4.232185 1.090156 0.000000 15 H 2.445953 3.680183 1.090163 1.786475 0.000000 16 H 3.028708 3.679929 1.090155 1.786502 1.786502 17 N 2.128898 2.128895 1.509395 2.128874 2.128992 16 17 16 H 0.000000 17 N 2.128878 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002581 -0.267493 -1.096123 2 1 0 1.849637 -0.809457 -0.675119 3 1 0 0.525373 -0.865259 -1.872936 4 1 0 1.336285 0.684574 -1.509255 5 6 0 0.647835 0.827745 1.083220 6 1 0 0.983799 1.771403 0.653005 7 1 0 -0.083624 1.014961 1.869590 8 1 0 1.497940 0.277512 1.486984 9 6 0 -1.179573 0.750456 -0.569061 10 1 0 -1.640055 0.144733 -1.349771 11 1 0 -1.896985 0.938579 0.229927 12 1 0 -0.829131 1.694580 -0.986516 13 6 0 -0.470862 -1.310695 0.581968 14 1 0 0.387756 -1.844476 0.989759 15 1 0 -1.193736 -1.106790 1.372114 16 1 0 -0.936840 -1.900378 -0.207700 17 7 0 -0.000044 -0.000008 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177206 4.6176161 4.6173145 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0923145054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762681 0.026312 -0.090737 0.639838 Ang= 80.60 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273171 A.U. after 7 cycles NFock= 7 Conv=0.54D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008096 0.000012495 0.000022532 2 1 -0.000004770 -0.000003406 -0.000003186 3 1 -0.000005191 -0.000009727 -0.000003325 4 1 -0.000005977 0.000008474 -0.000001630 5 6 0.000022348 -0.000016761 -0.000015271 6 1 -0.000002842 -0.000003335 0.000002215 7 1 -0.000005998 0.000007333 0.000002862 8 1 -0.000001481 -0.000001601 0.000001546 9 6 -0.000005784 -0.000000430 0.000011170 10 1 0.000006052 0.000001098 -0.000001422 11 1 -0.000003195 0.000001463 -0.000004675 12 1 -0.000000247 -0.000000848 0.000000381 13 6 0.000007754 0.000005275 -0.000008815 14 1 0.000007987 0.000004585 -0.000004794 15 1 -0.000009653 -0.000006810 0.000006715 16 1 0.000001894 0.000003520 0.000000123 17 7 -0.000008993 -0.000001325 -0.000004426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022532 RMS 0.000007630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021685 RMS 0.000006089 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 7.64D-07 DEPred=-3.00D-08 R=-2.54D+01 Trust test=-2.54D+01 RLast= 3.34D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00295 0.00557 0.00651 0.02522 Eigenvalues --- 0.03319 0.04841 0.05178 0.05259 0.05785 Eigenvalues --- 0.05868 0.05969 0.06070 0.06627 0.07798 Eigenvalues --- 0.09456 0.12555 0.13862 0.14739 0.15650 Eigenvalues --- 0.15838 0.16130 0.16861 0.17734 0.19026 Eigenvalues --- 0.19173 0.21428 0.23611 0.27429 0.31609 Eigenvalues --- 0.32070 0.34808 0.36257 0.36472 0.36889 Eigenvalues --- 0.37094 0.37143 0.37249 0.37312 0.37526 Eigenvalues --- 0.37997 0.40584 0.41057 0.44739 0.60631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.80107227D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.12316 0.04580 0.25616 0.63536 -0.06048 Iteration 1 RMS(Cart)= 0.00016615 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00002 0.00000 -0.00002 2.06011 R2 2.06014 -0.00001 -0.00002 -0.00001 -0.00003 2.06011 R3 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R4 2.85233 0.00001 0.00005 -0.00001 0.00004 2.85237 R5 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.85238 0.00002 0.00002 -0.00002 0.00000 2.85237 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R12 2.85236 0.00000 0.00003 -0.00001 0.00002 2.85237 R13 2.06010 0.00001 0.00002 0.00000 0.00002 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06009 0.00000 0.00002 0.00000 0.00001 2.06011 R16 2.85234 0.00001 0.00005 -0.00001 0.00004 2.85238 A1 1.92059 0.00001 0.00006 0.00000 0.00006 1.92065 A2 1.92055 0.00000 0.00009 0.00001 0.00009 1.92064 A3 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A4 1.92071 0.00000 -0.00006 -0.00002 -0.00007 1.92064 A5 1.90060 -0.00001 -0.00008 0.00000 -0.00008 1.90051 A6 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A7 1.92068 0.00000 0.00000 -0.00003 -0.00003 1.92065 A8 1.92063 0.00000 0.00002 0.00001 0.00003 1.92066 A9 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A10 1.92062 0.00001 0.00003 0.00000 0.00003 1.92064 A11 1.90059 -0.00001 -0.00007 -0.00001 -0.00008 1.90051 A12 1.90045 0.00000 0.00004 0.00001 0.00004 1.90050 A13 1.92067 0.00000 -0.00002 -0.00003 -0.00004 1.92062 A14 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A15 1.90056 -0.00001 -0.00006 0.00004 -0.00002 1.90053 A16 1.92064 0.00000 0.00001 0.00002 0.00003 1.92067 A17 1.90049 0.00000 0.00002 0.00000 0.00002 1.90051 A18 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A19 1.92060 0.00000 0.00002 0.00002 0.00004 1.92064 A20 1.92066 -0.00001 -0.00002 -0.00001 -0.00003 1.92063 A21 1.90047 0.00001 0.00005 0.00000 0.00005 1.90052 A22 1.92065 0.00001 0.00003 -0.00002 0.00001 1.92066 A23 1.90062 -0.00002 -0.00009 0.00000 -0.00009 1.90053 A24 1.90048 0.00000 0.00001 0.00002 0.00003 1.90050 A25 1.91051 0.00001 0.00009 0.00003 0.00012 1.91063 A26 1.91073 -0.00001 -0.00008 0.00000 -0.00009 1.91064 A27 1.91061 0.00001 0.00000 0.00001 0.00001 1.91063 A28 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A29 1.91068 -0.00001 -0.00002 -0.00003 -0.00005 1.91063 A30 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 1.04735 0.00000 -0.00017 -0.00004 -0.00021 1.04714 D2 -3.14148 0.00000 -0.00014 -0.00003 -0.00017 3.14154 D3 -1.04702 0.00000 -0.00020 -0.00003 -0.00023 -1.04725 D4 -3.14146 0.00000 -0.00015 -0.00004 -0.00019 3.14153 D5 -1.04710 0.00000 -0.00012 -0.00003 -0.00016 -1.04725 D6 1.04736 0.00000 -0.00018 -0.00004 -0.00021 1.04715 D7 -1.04694 -0.00001 -0.00027 -0.00005 -0.00032 -1.04725 D8 1.04742 0.00000 -0.00024 -0.00004 -0.00028 1.04714 D9 -3.14130 0.00000 -0.00029 -0.00004 -0.00034 3.14155 D10 1.04753 0.00000 -0.00031 0.00009 -0.00022 1.04731 D11 -1.04690 0.00000 -0.00028 0.00008 -0.00020 -1.04710 D12 -3.14133 0.00000 -0.00027 0.00011 -0.00016 -3.14149 D13 -3.14118 -0.00001 -0.00036 0.00007 -0.00029 -3.14147 D14 1.04757 0.00000 -0.00033 0.00006 -0.00027 1.04730 D15 -1.04686 0.00000 -0.00032 0.00008 -0.00023 -1.04709 D16 -1.04681 0.00000 -0.00035 0.00007 -0.00028 -1.04709 D17 -3.14124 0.00000 -0.00032 0.00006 -0.00026 -3.14150 D18 1.04752 0.00000 -0.00031 0.00008 -0.00022 1.04729 D19 1.04730 0.00000 -0.00018 -0.00003 -0.00021 1.04710 D20 -3.14158 0.00001 -0.00010 -0.00001 -0.00011 3.14150 D21 -1.04713 0.00000 -0.00012 -0.00004 -0.00017 -1.04730 D22 -3.14145 0.00000 -0.00022 -0.00004 -0.00026 3.14148 D23 -1.04715 0.00000 -0.00014 -0.00002 -0.00016 -1.04731 D24 1.04730 -0.00001 -0.00016 -0.00005 -0.00022 1.04708 D25 -1.04709 0.00000 -0.00018 -0.00003 -0.00021 -1.04730 D26 1.04721 0.00001 -0.00011 0.00000 -0.00011 1.04710 D27 -3.14153 0.00000 -0.00013 -0.00004 -0.00017 3.14149 D28 1.04696 0.00001 0.00009 0.00000 0.00010 1.04705 D29 -1.04731 0.00000 -0.00001 -0.00002 -0.00002 -1.04734 D30 3.14146 0.00000 -0.00001 0.00000 0.00000 3.14146 D31 3.14134 0.00001 0.00010 0.00002 0.00012 3.14146 D32 1.04707 0.00000 0.00000 0.00000 0.00000 1.04707 D33 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 D34 -1.04741 0.00000 0.00009 0.00000 0.00009 -1.04732 D35 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14148 D36 1.04710 -0.00001 -0.00001 0.00000 -0.00001 1.04709 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000611 0.000060 NO RMS Displacement 0.000166 0.000040 NO Predicted change in Energy=-1.081615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585152 0.662362 1.232409 2 1 0 1.675257 0.656650 1.222904 3 1 0 0.216759 1.688351 1.222760 4 1 0 0.216449 0.141258 2.116133 5 6 0 0.584919 -1.472331 0.000092 6 1 0 0.216168 -1.976959 0.893305 7 1 0 0.216411 -1.976983 -0.893205 8 1 0 1.675027 -1.461416 0.000233 9 6 0 -1.427451 -0.048997 -0.000054 10 1 0 -1.780310 0.982477 -0.000018 11 1 0 -1.780444 -0.564617 -0.893354 12 1 0 -1.780490 -0.564723 0.893165 13 6 0 0.585238 0.662235 -1.232445 14 1 0 1.675345 0.656704 -1.222780 15 1 0 0.216753 0.140933 -2.116143 16 1 0 0.216698 1.688169 -1.223005 17 7 0 0.081961 -0.049182 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090165 1.786511 0.000000 4 H 1.090165 1.786507 1.786509 0.000000 5 C 2.464857 2.686386 3.408867 2.686461 0.000000 6 H 2.686477 3.028775 3.680086 2.445844 1.090163 7 H 3.408863 3.679969 4.232255 3.680090 1.090161 8 H 2.686358 2.445635 3.679966 3.028704 1.090162 9 C 2.464866 3.408865 2.686462 2.686420 2.464856 10 H 2.686403 3.680034 2.445757 3.028662 3.408870 11 H 3.408869 4.232247 3.680030 3.680062 2.686472 12 H 2.686464 3.680037 3.028858 2.445777 2.686353 13 C 2.464854 2.686431 2.686395 3.408870 2.464857 14 H 2.686355 2.445684 3.028602 3.680000 2.686492 15 H 3.408871 3.680004 3.680051 4.232276 2.686376 16 H 2.686465 3.028844 2.445765 3.680052 3.408859 17 N 1.509410 2.128915 2.128925 2.128934 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786510 0.000000 8 H 1.786514 1.786505 0.000000 9 C 2.686374 2.686471 3.408855 0.000000 10 H 3.679974 3.680093 4.232254 1.090160 0.000000 11 H 3.028748 2.445854 3.680084 1.090162 1.786491 12 H 2.445619 3.028731 3.679943 1.090161 1.786507 13 C 3.408866 2.686370 2.686452 2.464864 2.686494 14 H 3.680108 3.028765 2.445853 3.408873 3.680058 15 H 3.679978 2.445637 3.028717 2.686505 3.028934 16 H 4.232249 3.679960 3.680071 2.686370 2.445760 17 N 2.128925 2.128923 2.128911 1.509412 2.128938 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686373 3.408858 0.000000 14 H 3.680031 4.232246 1.090164 0.000000 15 H 2.445773 3.680063 1.090165 1.786508 0.000000 16 H 3.028580 3.680009 1.090162 1.786497 1.786515 17 N 2.128923 2.128907 1.509414 2.128931 2.128941 16 17 16 H 0.000000 17 N 2.128919 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849530 1.135134 -0.517775 2 1 0 1.777597 1.170299 0.053109 3 1 0 1.065735 0.961750 -1.572124 4 1 0 0.301240 2.069683 -0.397541 5 6 0 -0.307322 0.227037 1.460248 6 1 0 -0.846727 1.168569 1.565191 7 1 0 -0.920573 -0.597517 1.824233 8 1 0 0.629758 0.269321 2.015719 9 6 0 -1.289597 -0.060634 -0.782048 10 1 0 -1.056878 -0.224617 -1.834379 11 1 0 -1.895272 -0.882974 -0.400778 12 1 0 -1.821326 0.883149 -0.659610 13 6 0 0.747384 -1.301538 -0.160423 14 1 0 1.676341 -1.247448 0.407531 15 1 0 0.125927 -2.114182 0.216220 16 1 0 0.964226 -1.456049 -1.217569 17 7 0 -0.000003 0.000003 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175171 4.6174932 4.6174882 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0913597132 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.856092 -0.258780 0.146140 -0.422827 Ang= -62.24 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273059 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004973 0.000003315 0.000008882 2 1 0.000002080 0.000003086 -0.000001732 3 1 -0.000003416 -0.000000046 -0.000001632 4 1 0.000000410 -0.000003705 -0.000001000 5 6 0.000001377 -0.000005828 0.000001703 6 1 0.000000823 0.000003159 0.000000509 7 1 -0.000001151 0.000001417 -0.000001081 8 1 0.000002625 -0.000000006 -0.000000954 9 6 -0.000001502 0.000001234 0.000004893 10 1 -0.000000758 0.000003880 0.000003611 11 1 0.000000270 -0.000005299 -0.000001201 12 1 -0.000008863 -0.000000343 0.000000778 13 6 0.000001563 0.000003383 -0.000004045 14 1 0.000000898 -0.000002855 0.000003364 15 1 -0.000004896 -0.000000409 0.000001986 16 1 -0.000004706 -0.000000406 0.000002766 17 7 0.000010275 -0.000000577 -0.000016847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016847 RMS 0.000004169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013917 RMS 0.000003134 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.12D-07 DEPred=-1.08D-08 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.21D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00142 0.00340 0.00678 0.01049 0.03461 Eigenvalues --- 0.04172 0.05242 0.05326 0.05374 0.05845 Eigenvalues --- 0.05977 0.06036 0.06242 0.07272 0.09096 Eigenvalues --- 0.12534 0.13613 0.14097 0.14131 0.15615 Eigenvalues --- 0.16007 0.16348 0.17422 0.18469 0.19260 Eigenvalues --- 0.21763 0.24044 0.26966 0.27663 0.32383 Eigenvalues --- 0.33340 0.34694 0.36291 0.36913 0.37084 Eigenvalues --- 0.37203 0.37252 0.37322 0.37904 0.38269 Eigenvalues --- 0.40360 0.41188 0.46448 0.52025 0.65877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.58104747D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.47296 0.05210 -0.07886 0.16609 0.38770 Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85237 0.00001 0.00001 0.00001 0.00002 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85237 0.00000 0.00002 0.00000 0.00001 2.85239 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00001 0.00001 0.00002 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 -0.00001 -0.00001 0.00000 -0.00001 2.85237 A1 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90050 0.00000 0.00001 0.00000 0.00000 1.90050 A4 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A5 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A6 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A7 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A8 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A11 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A12 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A13 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A14 1.92065 0.00000 0.00000 -0.00001 -0.00002 1.92063 A15 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A16 1.92067 0.00000 -0.00001 0.00002 0.00001 1.92068 A17 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A18 1.90049 0.00001 0.00001 0.00001 0.00002 1.90051 A19 1.92064 0.00000 0.00000 0.00002 0.00003 1.92067 A20 1.92063 0.00001 0.00001 0.00002 0.00003 1.92066 A21 1.90052 -0.00001 -0.00001 -0.00002 -0.00002 1.90049 A22 1.92066 0.00000 0.00001 -0.00002 0.00000 1.92065 A23 1.90053 0.00000 -0.00001 -0.00001 -0.00002 1.90051 A24 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A25 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A29 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 1.04714 0.00000 0.00009 0.00001 0.00010 1.04724 D2 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D3 -1.04725 0.00000 0.00008 0.00001 0.00009 -1.04715 D4 3.14153 0.00000 0.00009 0.00001 0.00010 -3.14155 D5 -1.04725 0.00000 0.00008 0.00002 0.00010 -1.04715 D6 1.04715 0.00000 0.00008 0.00001 0.00009 1.04724 D7 -1.04725 0.00000 0.00009 0.00002 0.00010 -1.04715 D8 1.04714 0.00000 0.00008 0.00002 0.00010 1.04725 D9 3.14155 0.00000 0.00008 0.00001 0.00010 -3.14154 D10 1.04731 0.00000 -0.00009 0.00009 0.00000 1.04731 D11 -1.04710 0.00000 -0.00008 0.00009 0.00001 -1.04709 D12 -3.14149 0.00000 -0.00009 0.00010 0.00001 -3.14148 D13 -3.14147 0.00000 -0.00009 0.00008 0.00000 -3.14148 D14 1.04730 0.00000 -0.00008 0.00008 0.00000 1.04731 D15 -1.04709 0.00000 -0.00009 0.00009 0.00001 -1.04708 D16 -1.04709 0.00000 -0.00009 0.00009 0.00000 -1.04709 D17 -3.14150 0.00000 -0.00008 0.00008 0.00000 -3.14149 D18 1.04729 0.00000 -0.00009 0.00009 0.00001 1.04730 D19 1.04710 0.00000 0.00008 -0.00004 0.00005 1.04714 D20 3.14150 0.00000 0.00007 -0.00003 0.00004 3.14154 D21 -1.04730 0.00000 0.00008 -0.00004 0.00005 -1.04725 D22 3.14148 0.00000 0.00009 -0.00005 0.00004 3.14152 D23 -1.04731 0.00000 0.00008 -0.00004 0.00004 -1.04727 D24 1.04708 0.00000 0.00009 -0.00005 0.00004 1.04712 D25 -1.04730 0.00000 0.00009 -0.00003 0.00006 -1.04725 D26 1.04710 0.00000 0.00007 -0.00002 0.00005 1.04715 D27 3.14149 0.00000 0.00009 -0.00003 0.00006 3.14154 D28 1.04705 0.00000 0.00001 0.00003 0.00004 1.04710 D29 -1.04734 0.00000 0.00002 0.00002 0.00004 -1.04729 D30 3.14146 0.00000 0.00001 0.00003 0.00004 3.14150 D31 3.14146 0.00000 0.00001 0.00005 0.00005 3.14151 D32 1.04707 0.00000 0.00001 0.00004 0.00005 1.04712 D33 -1.04732 0.00000 0.00000 0.00004 0.00005 -1.04728 D34 -1.04732 0.00000 0.00001 0.00002 0.00003 -1.04729 D35 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 D36 1.04709 0.00000 0.00001 0.00002 0.00002 1.04711 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000160 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-1.868978D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585155 0.662362 1.232419 2 1 0 1.675264 0.656735 1.222872 3 1 0 0.216677 1.688322 1.222808 4 1 0 0.216525 0.141187 2.116132 5 6 0 0.584926 -1.472339 0.000093 6 1 0 0.216164 -1.976963 0.893304 7 1 0 0.216417 -1.976982 -0.893208 8 1 0 1.675034 -1.461419 0.000243 9 6 0 -1.427455 -0.048987 -0.000065 10 1 0 -1.780300 0.982494 -0.000076 11 1 0 -1.780430 -0.564646 -0.893352 12 1 0 -1.780524 -0.564658 0.893176 13 6 0 0.585243 0.662233 -1.232447 14 1 0 1.675350 0.656651 -1.222781 15 1 0 0.216706 0.140947 -2.116132 16 1 0 0.216723 1.688175 -1.222985 17 7 0 0.081968 -0.049182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090167 1.786518 0.000000 4 H 1.090166 1.786511 1.786520 0.000000 5 C 2.464868 2.686444 3.408873 2.686412 0.000000 6 H 2.686483 3.028854 3.680066 2.445786 1.090164 7 H 3.408870 3.680013 4.232254 3.680050 1.090161 8 H 2.686361 2.445689 3.679991 3.028627 1.090163 9 C 2.464880 3.408883 2.686416 2.686471 2.464875 10 H 2.686430 3.680033 2.445722 3.028770 3.408885 11 H 3.408877 4.232257 3.680005 3.680085 2.686458 12 H 2.686467 3.680078 3.028761 2.445822 2.686417 13 C 2.464865 2.686404 2.686443 3.408874 2.464864 14 H 2.686366 2.445654 3.028693 3.679975 2.686456 15 H 3.408874 3.679997 3.680067 4.232265 2.686390 16 H 2.686455 3.028767 2.445793 3.680064 3.408862 17 N 1.509420 2.128927 2.128926 2.128935 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786518 1.786512 0.000000 9 C 2.686389 2.686482 3.408871 0.000000 10 H 3.679998 3.680090 4.232262 1.090162 0.000000 11 H 3.028724 2.445831 3.680074 1.090165 1.786501 12 H 2.445684 3.028795 3.679998 1.090162 1.786499 13 C 3.408870 2.686367 2.686459 2.464864 2.686466 14 H 3.680077 3.028717 2.445815 3.408865 3.680041 15 H 3.679980 2.445642 3.028752 2.686463 3.028849 16 H 4.232247 3.679962 3.680067 2.686370 2.445729 17 N 2.128930 2.128922 2.128913 1.509423 2.128942 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 C 2.686378 3.408869 0.000000 14 H 3.680014 4.232250 1.090164 0.000000 15 H 2.445732 3.680047 1.090164 1.786524 0.000000 16 H 3.028610 3.679998 1.090162 1.786515 1.786512 17 N 2.128921 2.128933 1.509411 2.128911 2.128924 16 17 16 H 0.000000 17 N 2.128910 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965683 1.135134 0.239322 2 1 0 1.916795 0.895680 -0.236607 3 1 0 0.551760 2.047303 -0.190884 4 1 0 1.105940 1.258728 1.313340 5 6 0 0.560728 -1.270667 0.591044 6 1 0 0.703981 -1.128422 1.662353 7 1 0 -0.143483 -2.083564 0.412898 8 1 0 1.515045 -1.491394 0.112491 9 6 0 -1.322622 0.318242 0.654025 10 1 0 -1.718758 1.236767 0.220618 11 1 0 -2.012287 -0.506937 0.475418 12 1 0 -1.164674 0.448154 1.724832 13 6 0 -0.203789 -0.182712 -1.484389 14 1 0 0.756433 -0.411858 -1.946907 15 1 0 -0.902059 -1.004083 -1.646337 16 1 0 -0.608698 0.739647 -1.901228 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174977 4.6174687 4.6174540 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908286960 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754840 -0.540877 -0.361640 0.082974 Ang= -81.98 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272415 A.U. after 6 cycles NFock= 6 Conv=0.57D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002991 0.000002940 -0.000000129 2 1 -0.000002888 -0.000000747 0.000001537 3 1 0.000001306 -0.000000071 -0.000001406 4 1 0.000001764 -0.000001091 -0.000000473 5 6 -0.000002188 0.000006139 0.000000207 6 1 -0.000001493 0.000002773 0.000000084 7 1 0.000000924 -0.000004471 -0.000002195 8 1 0.000004311 -0.000004383 0.000000522 9 6 0.000009866 -0.000005224 -0.000006022 10 1 -0.000002838 0.000005349 0.000000847 11 1 -0.000002850 -0.000002987 0.000002399 12 1 -0.000002652 -0.000002675 0.000001691 13 6 0.000002876 0.000002572 0.000000151 14 1 0.000001916 0.000001221 -0.000003186 15 1 -0.000000038 -0.000000131 0.000001649 16 1 0.000000580 0.000001179 0.000000535 17 7 -0.000005604 -0.000000393 0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009866 RMS 0.000003043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007262 RMS 0.000002266 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 6.44D-07 DEPred=-1.87D-09 R=-3.45D+02 Trust test=-3.45D+02 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00193 0.00805 0.01034 0.03212 Eigenvalues --- 0.04488 0.04994 0.05398 0.05534 0.05862 Eigenvalues --- 0.06004 0.06278 0.06905 0.07500 0.09629 Eigenvalues --- 0.13148 0.13939 0.14310 0.15147 0.15846 Eigenvalues --- 0.16359 0.17802 0.18351 0.18740 0.22002 Eigenvalues --- 0.24257 0.28088 0.28667 0.30373 0.33855 Eigenvalues --- 0.34188 0.36023 0.36964 0.36997 0.37167 Eigenvalues --- 0.37197 0.37339 0.37755 0.38429 0.40128 Eigenvalues --- 0.42487 0.43502 0.52813 0.62143 0.81540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.43630793D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.71999 0.21326 0.03809 -0.06498 0.09364 Iteration 1 RMS(Cart)= 0.00010237 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.85239 0.00000 -0.00001 0.00001 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00001 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 -0.00001 0.00002 0.00002 2.85241 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 -0.00001 0.00004 0.00004 2.85241 A1 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92066 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90050 0.00000 0.00000 -0.00002 -0.00001 1.90049 A4 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A5 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A6 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90051 A7 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A8 1.92066 0.00000 -0.00001 0.00001 0.00001 1.92067 A9 1.90051 -0.00001 0.00001 -0.00005 -0.00004 1.90047 A10 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A11 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A12 1.90049 0.00001 0.00000 0.00003 0.00003 1.90052 A13 1.92063 0.00000 0.00000 -0.00001 -0.00002 1.92062 A14 1.92063 0.00000 0.00000 -0.00003 -0.00003 1.92060 A15 1.90052 0.00000 0.00000 0.00002 0.00002 1.90054 A16 1.92068 0.00000 0.00000 0.00003 0.00003 1.92071 A17 1.90049 0.00000 0.00001 -0.00003 -0.00002 1.90047 A18 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A19 1.92067 0.00000 0.00000 0.00005 0.00005 1.92072 A20 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92065 A21 1.90049 0.00001 0.00000 -0.00001 -0.00002 1.90048 A22 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92064 A23 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90050 A24 1.90049 0.00000 0.00000 -0.00002 -0.00001 1.90048 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 -0.00002 -0.00001 1.91062 D1 1.04724 0.00000 0.00002 -0.00001 0.00001 1.04725 D2 -3.14155 0.00000 0.00002 0.00001 0.00003 -3.14152 D3 -1.04715 0.00000 0.00003 -0.00001 0.00002 -1.04714 D4 -3.14155 0.00000 0.00002 -0.00002 0.00000 -3.14155 D5 -1.04715 0.00000 0.00002 0.00000 0.00002 -1.04713 D6 1.04724 0.00000 0.00002 -0.00002 0.00001 1.04725 D7 -1.04715 0.00000 0.00002 0.00000 0.00002 -1.04713 D8 1.04725 0.00000 0.00002 0.00002 0.00004 1.04729 D9 -3.14154 0.00000 0.00002 0.00000 0.00002 -3.14152 D10 1.04731 0.00000 -0.00001 0.00020 0.00019 1.04750 D11 -1.04709 0.00000 -0.00001 0.00018 0.00017 -1.04693 D12 -3.14148 0.00000 -0.00002 0.00020 0.00018 -3.14130 D13 -3.14148 0.00000 -0.00001 0.00016 0.00015 -3.14132 D14 1.04731 0.00000 -0.00001 0.00014 0.00013 1.04744 D15 -1.04708 0.00000 -0.00001 0.00016 0.00014 -1.04694 D16 -1.04709 0.00000 -0.00001 0.00020 0.00018 -1.04691 D17 -3.14149 0.00000 -0.00001 0.00017 0.00016 -3.14133 D18 1.04730 0.00000 -0.00001 0.00019 0.00018 1.04748 D19 1.04714 0.00000 0.00004 0.00013 0.00017 1.04731 D20 3.14154 0.00000 0.00003 0.00016 0.00019 -3.14146 D21 -1.04725 0.00000 0.00003 0.00015 0.00018 -1.04707 D22 3.14152 0.00000 0.00004 0.00011 0.00014 -3.14152 D23 -1.04727 0.00000 0.00003 0.00013 0.00017 -1.04710 D24 1.04712 0.00000 0.00003 0.00012 0.00016 1.04728 D25 -1.04725 0.00000 0.00004 0.00014 0.00018 -1.04706 D26 1.04715 0.00000 0.00004 0.00017 0.00020 1.04735 D27 3.14154 0.00000 0.00004 0.00016 0.00019 -3.14145 D28 1.04710 0.00000 0.00000 0.00010 0.00011 1.04721 D29 -1.04729 0.00000 0.00001 0.00010 0.00010 -1.04719 D30 3.14150 0.00000 0.00001 0.00010 0.00011 -3.14158 D31 3.14151 0.00000 0.00000 0.00015 0.00016 -3.14152 D32 1.04712 0.00000 0.00001 0.00015 0.00015 1.04727 D33 -1.04728 0.00000 0.00001 0.00015 0.00016 -1.04712 D34 -1.04729 0.00000 0.00001 0.00012 0.00013 -1.04716 D35 3.14151 0.00000 0.00001 0.00011 0.00012 -3.14155 D36 1.04711 0.00000 0.00001 0.00012 0.00013 1.04724 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000320 0.000060 NO RMS Displacement 0.000102 0.000040 NO Predicted change in Energy=-9.290143D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585171 0.662361 1.232424 2 1 0 1.675280 0.656756 1.222840 3 1 0 0.216665 1.688317 1.222811 4 1 0 0.216576 0.141162 2.116142 5 6 0 0.584946 -1.472340 0.000081 6 1 0 0.216026 -1.976997 0.893213 7 1 0 0.216558 -1.976942 -0.893293 8 1 0 1.675055 -1.461441 0.000400 9 6 0 -1.427459 -0.049006 -0.000056 10 1 0 -1.780332 0.982470 -0.000246 11 1 0 -1.780406 -0.564808 -0.893279 12 1 0 -1.780547 -0.564511 0.893273 13 6 0 0.585233 0.662249 -1.232451 14 1 0 1.675345 0.656577 -1.222837 15 1 0 0.216559 0.141053 -2.116135 16 1 0 0.216799 1.688221 -1.222900 17 7 0 0.081972 -0.049190 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090171 1.786525 0.000000 4 H 1.090169 1.786517 1.786541 0.000000 5 C 2.464877 2.686451 3.408878 2.686410 0.000000 6 H 2.686548 3.028982 3.680103 2.445844 1.090167 7 H 3.408880 3.679980 4.232258 3.680089 1.090160 8 H 2.686310 2.445632 3.679967 3.028508 1.090164 9 C 2.464899 3.408894 2.686417 2.686505 2.464884 10 H 2.686550 3.680120 2.445830 3.028951 3.408905 11 H 3.408888 4.232251 3.680041 3.680075 2.686373 12 H 2.686421 3.680060 3.028644 2.445789 2.686541 13 C 2.464875 2.686389 2.686441 3.408888 2.464874 14 H 2.686413 2.445677 3.028766 3.680005 2.686408 15 H 3.408883 3.680023 3.680024 4.232277 2.686469 16 H 2.686392 3.028651 2.445710 3.680026 3.408865 17 N 1.509423 2.128920 2.128923 2.128936 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786505 0.000000 8 H 1.786527 1.786517 0.000000 9 C 2.686284 2.686559 3.408895 0.000000 10 H 3.679967 3.680112 4.232305 1.090166 0.000000 11 H 3.028461 2.445811 3.680058 1.090170 1.786499 12 H 2.445694 3.029061 3.680067 1.090162 1.786484 13 C 3.408867 2.686313 2.686576 2.464875 2.686405 14 H 3.680080 3.028544 2.445876 3.408875 3.680032 15 H 3.679988 2.445659 3.029013 2.686393 3.028621 16 H 4.232228 3.679953 3.680128 2.686427 2.445711 17 N 2.128901 2.128927 2.128935 1.509431 2.128967 11 12 13 14 15 11 H 0.000000 12 H 1.786553 0.000000 13 C 2.686440 3.408894 0.000000 14 H 3.680028 4.232276 1.090168 0.000000 15 H 2.445708 3.680053 1.090166 1.786561 0.000000 16 H 3.028798 3.679997 1.090162 1.786518 1.786504 17 N 2.128916 2.128955 1.509430 2.128919 2.128938 16 17 16 H 0.000000 17 N 2.128916 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997820 0.738084 0.859045 2 1 0 1.958639 0.759875 0.344446 3 1 0 0.638725 1.754238 1.023225 4 1 0 1.096068 0.217908 1.812058 5 6 0 0.484710 -1.409919 -0.235677 6 1 0 0.586581 -1.913459 0.725850 7 1 0 -0.242118 -1.933855 -0.856693 8 1 0 1.449669 -1.371517 -0.741480 9 6 0 -1.336383 -0.037906 0.700729 10 1 0 -1.677417 0.984269 0.866007 11 1 0 -2.049162 -0.572647 0.072660 12 1 0 -1.220103 -0.551889 1.655064 13 6 0 -0.146142 0.709739 -1.324108 14 1 0 0.823592 0.731683 -1.821705 15 1 0 -0.868267 0.169320 -1.936435 16 1 0 -0.496279 1.726131 -1.142987 17 7 0 0.000006 -0.000007 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174786 4.6174278 4.6174070 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0900606887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953533 -0.299875 0.014870 0.025072 Ang= -35.07 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271772 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002587 0.000000235 -0.000001903 2 1 -0.000000258 0.000001802 -0.000000562 3 1 -0.000000264 -0.000004418 0.000003447 4 1 0.000001448 0.000003211 -0.000001946 5 6 -0.000005887 0.000001109 0.000006786 6 1 0.000006858 -0.000001298 -0.000003589 7 1 -0.000001352 0.000001160 -0.000001313 8 1 -0.000000982 0.000001048 -0.000001651 9 6 0.000004788 0.000000277 -0.000008302 10 1 0.000002491 -0.000000447 0.000006766 11 1 -0.000002540 -0.000003274 0.000004466 12 1 -0.000002081 -0.000005510 -0.000000176 13 6 -0.000006880 0.000002144 0.000008806 14 1 -0.000002634 0.000005201 -0.000008508 15 1 0.000006031 -0.000000610 0.000000648 16 1 -0.000000657 0.000001076 -0.000000064 17 7 0.000004507 -0.000001708 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008806 RMS 0.000003802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011154 RMS 0.000002619 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 6.43D-07 DEPred=-9.29D-10 R=-6.92D+02 Trust test=-6.92D+02 RLast= 8.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00336 0.00527 0.00743 0.01132 0.03150 Eigenvalues --- 0.04060 0.05245 0.05370 0.05623 0.06015 Eigenvalues --- 0.06138 0.06335 0.07016 0.08139 0.09700 Eigenvalues --- 0.13581 0.14323 0.14818 0.15861 0.16043 Eigenvalues --- 0.16781 0.17805 0.18521 0.20530 0.23129 Eigenvalues --- 0.25356 0.25738 0.28064 0.30203 0.33264 Eigenvalues --- 0.35105 0.35958 0.37003 0.37166 0.37198 Eigenvalues --- 0.37258 0.37548 0.37840 0.38020 0.40892 Eigenvalues --- 0.40996 0.43220 0.49866 0.60824 0.64636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.22245 0.53885 0.23410 -0.00698 0.01158 Iteration 1 RMS(Cart)= 0.00009109 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R3 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R4 2.85240 0.00000 -0.00001 0.00000 -0.00001 2.85239 R5 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R6 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 0.00000 -0.00002 0.00000 -0.00002 2.85239 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85241 0.00000 -0.00002 0.00000 -0.00002 2.85239 A1 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90049 0.00000 0.00001 0.00001 0.00002 1.90050 A4 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A5 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A6 1.90051 0.00000 0.00001 0.00000 0.00001 1.90051 A7 1.92064 0.00000 0.00001 -0.00001 0.00001 1.92064 A8 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A9 1.90047 0.00001 0.00003 -0.00001 0.00003 1.90049 A10 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A11 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A12 1.90052 0.00000 -0.00002 0.00002 0.00000 1.90051 A13 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A14 1.92060 0.00000 0.00003 -0.00001 0.00002 1.92062 A15 1.90054 -0.00001 -0.00001 0.00000 -0.00002 1.90053 A16 1.92071 0.00000 -0.00003 -0.00001 -0.00004 1.92067 A17 1.90047 0.00001 0.00002 0.00001 0.00003 1.90050 A18 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A19 1.92072 -0.00001 -0.00005 0.00000 -0.00005 1.92067 A20 1.92065 -0.00001 -0.00001 0.00000 -0.00001 1.92064 A21 1.90048 0.00001 0.00002 0.00001 0.00003 1.90050 A22 1.92064 0.00000 0.00001 0.00000 0.00002 1.92065 A23 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90051 A24 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A25 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A26 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91064 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 D1 1.04725 0.00000 -0.00004 0.00002 -0.00002 1.04723 D2 -3.14152 0.00000 -0.00006 0.00001 -0.00004 -3.14156 D3 -1.04714 0.00000 -0.00004 0.00001 -0.00004 -1.04717 D4 -3.14155 0.00000 -0.00003 0.00002 -0.00001 -3.14156 D5 -1.04713 0.00000 -0.00005 0.00001 -0.00003 -1.04717 D6 1.04725 0.00000 -0.00004 0.00001 -0.00003 1.04722 D7 -1.04713 0.00000 -0.00005 0.00002 -0.00003 -1.04716 D8 1.04729 0.00000 -0.00006 0.00001 -0.00005 1.04724 D9 -3.14152 0.00000 -0.00005 0.00001 -0.00005 -3.14156 D10 1.04750 0.00000 -0.00015 -0.00002 -0.00017 1.04733 D11 -1.04693 0.00000 -0.00013 -0.00001 -0.00015 -1.04707 D12 -3.14130 0.00000 -0.00014 -0.00002 -0.00016 -3.14146 D13 -3.14132 0.00000 -0.00012 -0.00003 -0.00015 -3.14147 D14 1.04744 0.00000 -0.00010 -0.00002 -0.00013 1.04731 D15 -1.04694 0.00000 -0.00012 -0.00002 -0.00014 -1.04708 D16 -1.04691 0.00000 -0.00014 -0.00002 -0.00017 -1.04707 D17 -3.14133 0.00000 -0.00013 -0.00002 -0.00014 -3.14147 D18 1.04748 0.00000 -0.00014 -0.00002 -0.00016 1.04732 D19 1.04731 0.00000 -0.00015 -0.00001 -0.00016 1.04715 D20 -3.14146 0.00000 -0.00016 -0.00001 -0.00017 3.14155 D21 -1.04707 0.00000 -0.00016 0.00000 -0.00016 -1.04723 D22 -3.14152 0.00000 -0.00013 0.00000 -0.00013 3.14153 D23 -1.04710 0.00000 -0.00014 0.00000 -0.00015 -1.04725 D24 1.04728 0.00000 -0.00014 0.00000 -0.00013 1.04715 D25 -1.04706 0.00000 -0.00016 0.00000 -0.00017 -1.04723 D26 1.04735 0.00000 -0.00018 0.00000 -0.00018 1.04717 D27 -3.14145 0.00000 -0.00017 0.00000 -0.00017 3.14157 D28 1.04721 0.00000 -0.00010 0.00002 -0.00008 1.04713 D29 -1.04719 0.00000 -0.00009 0.00001 -0.00009 -1.04727 D30 -3.14158 0.00000 -0.00010 0.00001 -0.00009 3.14152 D31 -3.14152 0.00000 -0.00014 0.00002 -0.00012 3.14155 D32 1.04727 0.00000 -0.00014 0.00001 -0.00013 1.04714 D33 -1.04712 0.00000 -0.00014 0.00001 -0.00013 -1.04725 D34 -1.04716 0.00000 -0.00011 0.00002 -0.00009 -1.04725 D35 -3.14155 0.00000 -0.00011 0.00001 -0.00010 3.14153 D36 1.04724 0.00000 -0.00011 0.00001 -0.00010 1.04714 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000297 0.000060 NO RMS Displacement 0.000091 0.000040 NO Predicted change in Energy=-2.764377D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585155 0.662366 1.232417 2 1 0 1.675263 0.656737 1.222881 3 1 0 0.216682 1.688329 1.222796 4 1 0 0.216516 0.141201 2.116133 5 6 0 0.584929 -1.472341 0.000091 6 1 0 0.216142 -1.976959 0.893295 7 1 0 0.216425 -1.976986 -0.893212 8 1 0 1.675039 -1.461450 0.000260 9 6 0 -1.427448 -0.048999 -0.000064 10 1 0 -1.780302 0.982482 -0.000088 11 1 0 -1.780431 -0.564673 -0.893343 12 1 0 -1.780525 -0.564653 0.893186 13 6 0 0.585245 0.662243 -1.232448 14 1 0 1.675354 0.656655 -1.222808 15 1 0 0.216682 0.140976 -2.116134 16 1 0 0.216742 1.688191 -1.222963 17 7 0 0.081974 -0.049187 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090167 1.786516 0.000000 4 H 1.090166 1.786510 1.786520 0.000000 5 C 2.464874 2.686450 3.408878 2.686425 0.000000 6 H 2.686487 3.028864 3.680069 2.445800 1.090164 7 H 3.408877 3.680021 4.232260 3.680065 1.090162 8 H 2.686383 2.445714 3.680014 3.028646 1.090164 9 C 2.464878 3.408882 2.686421 2.686463 2.464867 10 H 2.686435 3.680040 2.445734 3.028767 3.408882 11 H 3.408882 4.232264 3.680016 3.680081 2.686450 12 H 2.686466 3.680076 3.028763 2.445813 2.686427 13 C 2.464865 2.686412 2.686431 3.408877 2.464874 14 H 2.686391 2.445689 3.028705 3.680004 2.686472 15 H 3.408872 3.680012 3.680048 4.232266 2.686411 16 H 2.686435 3.028751 2.445758 3.680046 3.408869 17 N 1.509420 2.128928 2.128928 2.128935 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786508 0.000000 8 H 1.786516 1.786512 0.000000 9 C 2.686356 2.686479 3.408877 0.000000 10 H 3.679975 3.680087 4.232279 1.090165 0.000000 11 H 3.028684 2.445825 3.680082 1.090167 1.786503 12 H 2.445667 3.028814 3.680011 1.090164 1.786495 13 C 3.408872 2.686381 2.686502 2.464867 2.686462 14 H 3.680098 3.028725 2.445867 3.408876 3.680050 15 H 3.679988 2.445670 3.028811 2.686448 3.028816 16 H 4.232242 3.679981 3.680101 2.686387 2.445738 17 N 2.128916 2.128924 2.128930 1.509422 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 C 2.686399 3.408880 0.000000 14 H 3.680032 4.232271 1.090166 0.000000 15 H 2.445734 3.680047 1.090164 1.786527 0.000000 16 H 3.028654 3.680009 1.090163 1.786509 1.786513 17 N 2.128929 2.128940 1.509418 2.128928 2.128927 16 17 16 H 0.000000 17 N 2.128916 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199753 -0.113348 0.908897 2 1 0 2.001426 -0.622272 0.373384 3 1 0 1.519955 0.888041 1.197266 4 1 0 0.919530 -0.685323 1.793646 5 6 0 -0.454661 -1.380406 -0.407568 6 1 0 -0.722193 -1.942467 0.487403 7 1 0 -1.320625 -1.287540 -1.063261 8 1 0 0.359872 -1.879586 -0.932747 9 6 0 -1.118908 0.703418 0.729102 10 1 0 -0.780703 1.698454 1.018893 11 1 0 -1.979771 0.780162 0.064656 12 1 0 -1.381195 0.125134 1.615246 13 6 0 0.373816 0.790334 -1.230436 14 1 0 1.181940 0.274412 -1.749301 15 1 0 -0.498635 0.866317 -1.879677 16 1 0 0.700389 1.784719 -0.925472 17 7 0 0.000001 -0.000006 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174813 4.6174647 4.6174441 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906031234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945772 -0.058318 0.004876 0.319517 Ang= -37.91 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272022 A.U. after 6 cycles NFock= 6 Conv=0.69D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003668 -0.000001278 0.000003305 2 1 -0.000000744 0.000002525 -0.000002559 3 1 0.000002232 -0.000004291 0.000005087 4 1 -0.000002215 0.000001533 0.000001460 5 6 0.000000182 -0.000002456 0.000002955 6 1 0.000001421 -0.000002146 -0.000002528 7 1 -0.000001518 0.000002280 -0.000000571 8 1 0.000003342 -0.000000372 -0.000001587 9 6 -0.000004304 -0.000003060 0.000000918 10 1 0.000000793 0.000002301 -0.000000349 11 1 -0.000002132 -0.000002255 0.000002501 12 1 0.000000640 -0.000001221 0.000000108 13 6 -0.000002937 0.000001777 0.000004426 14 1 -0.000002117 -0.000000932 0.000004396 15 1 -0.000000076 0.000001957 -0.000000652 16 1 0.000001632 0.000000400 0.000000323 17 7 0.000009470 0.000005238 -0.000017234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017234 RMS 0.000003645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007818 RMS 0.000002331 Search for a local minimum. Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.50D-07 DEPred=-2.76D-09 R= 9.05D+01 Trust test= 9.05D+01 RLast= 7.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00122 0.00549 0.00636 0.01092 0.02466 Eigenvalues --- 0.03601 0.05190 0.05376 0.05750 0.05949 Eigenvalues --- 0.06220 0.06404 0.07131 0.07793 0.09150 Eigenvalues --- 0.11371 0.13797 0.15095 0.15817 0.16259 Eigenvalues --- 0.16774 0.17655 0.20327 0.20978 0.22166 Eigenvalues --- 0.25945 0.27647 0.29185 0.31417 0.33273 Eigenvalues --- 0.34408 0.35896 0.36836 0.37108 0.37209 Eigenvalues --- 0.37364 0.37535 0.38157 0.40477 0.41730 Eigenvalues --- 0.42673 0.50612 0.56766 0.64969 1.17172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.20837846D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.30728 0.18080 0.36566 0.37302 -0.22676 Iteration 1 RMS(Cart)= 0.00014851 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 -0.00001 -0.00001 -0.00001 2.06010 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 0.00002 0.00003 2.85242 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R10 2.06012 0.00000 0.00000 0.00002 0.00002 2.06013 R11 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R12 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06013 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 -0.00001 0.00001 0.00003 0.00004 2.85243 A1 1.92065 0.00000 0.00002 -0.00003 -0.00002 1.92064 A2 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A3 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90053 A4 1.92066 0.00000 -0.00001 -0.00001 -0.00003 1.92063 A5 1.90050 0.00001 -0.00002 0.00002 -0.00001 1.90050 A6 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A7 1.92064 0.00000 0.00000 -0.00005 -0.00005 1.92059 A8 1.92066 0.00000 0.00001 -0.00003 -0.00002 1.92064 A9 1.90049 0.00000 0.00001 -0.00002 -0.00002 1.90048 A10 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.90051 0.00000 -0.00002 -0.00002 -0.00004 1.90047 A12 1.90051 0.00000 0.00000 0.00013 0.00013 1.90065 A13 1.92063 0.00000 -0.00001 0.00001 0.00000 1.92063 A14 1.92062 0.00000 0.00001 -0.00010 -0.00009 1.92053 A15 1.90053 0.00000 0.00000 0.00000 -0.00001 1.90052 A16 1.92067 0.00000 0.00001 -0.00005 -0.00004 1.92063 A17 1.90050 0.00000 0.00000 0.00008 0.00008 1.90058 A18 1.90052 0.00000 -0.00001 0.00006 0.00006 1.90058 A19 1.92067 0.00000 0.00001 0.00000 0.00001 1.92068 A20 1.92064 0.00000 0.00000 -0.00003 -0.00003 1.92061 A21 1.90050 -0.00001 0.00000 0.00004 0.00004 1.90055 A22 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A23 1.90051 0.00000 -0.00002 -0.00003 -0.00005 1.90046 A24 1.90049 0.00000 0.00001 0.00003 0.00003 1.90052 A25 1.91064 0.00000 0.00002 0.00007 0.00009 1.91073 A26 1.91064 0.00000 -0.00002 -0.00003 -0.00005 1.91059 A27 1.91063 0.00000 0.00001 -0.00003 -0.00003 1.91060 A28 1.91063 0.00000 0.00001 -0.00005 -0.00004 1.91059 A29 1.91064 0.00000 -0.00002 0.00005 0.00004 1.91068 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 D1 1.04723 0.00000 -0.00005 0.00010 0.00004 1.04727 D2 -3.14156 0.00000 -0.00004 0.00005 0.00002 -3.14154 D3 -1.04717 0.00000 -0.00005 0.00001 -0.00004 -1.04721 D4 -3.14156 0.00000 -0.00005 0.00009 0.00004 -3.14153 D5 -1.04717 0.00000 -0.00004 0.00005 0.00001 -1.04716 D6 1.04722 0.00000 -0.00005 0.00000 -0.00004 1.04718 D7 -1.04716 0.00000 -0.00008 0.00008 0.00000 -1.04716 D8 1.04724 0.00000 -0.00006 0.00004 -0.00003 1.04721 D9 -3.14156 0.00000 -0.00007 -0.00001 -0.00008 3.14154 D10 1.04733 0.00000 -0.00003 -0.00029 -0.00032 1.04701 D11 -1.04707 0.00000 -0.00003 -0.00026 -0.00028 -1.04736 D12 -3.14146 0.00000 -0.00002 -0.00026 -0.00028 3.14145 D13 -3.14147 0.00000 -0.00004 -0.00037 -0.00041 3.14130 D14 1.04731 0.00000 -0.00004 -0.00034 -0.00038 1.04693 D15 -1.04708 0.00000 -0.00003 -0.00034 -0.00037 -1.04745 D16 -1.04707 0.00000 -0.00004 -0.00032 -0.00036 -1.04744 D17 -3.14147 0.00000 -0.00004 -0.00029 -0.00033 3.14138 D18 1.04732 0.00000 -0.00003 -0.00029 -0.00032 1.04700 D19 1.04715 0.00000 -0.00003 0.00009 0.00006 1.04721 D20 3.14155 0.00000 -0.00001 0.00012 0.00011 -3.14152 D21 -1.04723 0.00000 -0.00002 0.00015 0.00013 -1.04711 D22 3.14153 0.00000 -0.00005 0.00015 0.00010 -3.14156 D23 -1.04725 0.00000 -0.00002 0.00018 0.00015 -1.04710 D24 1.04715 0.00000 -0.00004 0.00021 0.00017 1.04731 D25 -1.04723 0.00000 -0.00003 0.00017 0.00013 -1.04709 D26 1.04717 0.00000 -0.00001 0.00020 0.00019 1.04736 D27 3.14157 0.00000 -0.00003 0.00023 0.00020 -3.14141 D28 1.04713 0.00000 0.00001 0.00008 0.00010 1.04723 D29 -1.04727 0.00000 -0.00001 -0.00001 -0.00001 -1.04729 D30 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D31 3.14155 0.00000 0.00002 0.00009 0.00011 -3.14153 D32 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D33 -1.04725 0.00000 0.00000 0.00003 0.00003 -1.04722 D34 -1.04725 0.00000 0.00001 0.00008 0.00009 -1.04715 D35 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14152 D36 1.04714 0.00000 0.00000 0.00002 0.00001 1.04716 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000683 0.000060 NO RMS Displacement 0.000149 0.000040 NO Predicted change in Energy=-2.411277D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585115 0.662393 1.232447 2 1 0 1.675222 0.656836 1.222995 3 1 0 0.216594 1.688331 1.222784 4 1 0 0.216422 0.141247 2.116149 5 6 0 0.584944 -1.472379 0.000053 6 1 0 0.216360 -1.976917 0.893387 7 1 0 0.216100 -1.977062 -0.893091 8 1 0 1.675059 -1.461661 -0.000101 9 6 0 -1.427404 -0.049045 -0.000089 10 1 0 -1.780271 0.982448 -0.000200 11 1 0 -1.780450 -0.564821 -0.893295 12 1 0 -1.780553 -0.564561 0.893225 13 6 0 0.585312 0.662297 -1.232424 14 1 0 1.675428 0.656733 -1.222816 15 1 0 0.216720 0.141052 -2.116110 16 1 0 0.216819 1.688251 -1.222916 17 7 0 0.082028 -0.049211 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090160 1.786498 0.000000 4 H 1.090164 1.786520 1.786497 0.000000 5 C 2.464964 2.686605 3.408935 2.686533 0.000000 6 H 2.686429 3.028791 3.680019 2.445764 1.090165 7 H 3.408930 3.680255 4.232260 3.680048 1.090164 8 H 2.686775 2.446221 3.680356 3.029101 1.090168 9 C 2.464857 3.408884 2.686377 2.686417 2.464838 10 H 2.686429 3.680035 2.445696 3.028751 3.408874 11 H 3.408920 4.232352 3.680037 3.680052 2.686415 12 H 2.686424 3.680073 3.028651 2.445734 2.686535 13 C 2.464871 2.686451 2.686400 3.408887 2.464922 14 H 2.686472 2.445812 3.028754 3.680097 2.686574 15 H 3.408862 3.680065 3.679984 4.232259 2.686428 16 H 2.686416 3.028735 2.445700 3.680024 3.408923 17 N 1.509437 2.128963 2.128933 2.128948 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786478 0.000000 8 H 1.786509 1.786514 0.000000 9 C 2.686438 2.686225 3.408924 0.000000 10 H 3.680064 3.679870 4.232372 1.090180 0.000000 11 H 3.028779 2.445534 3.680036 1.090176 1.786522 12 H 2.445897 3.028648 3.680228 1.090174 1.786461 13 C 3.408907 2.686573 2.686515 2.464890 2.686420 14 H 3.680123 3.029065 2.445941 3.408923 3.680045 15 H 3.680063 2.445850 3.028685 2.686415 3.028695 16 H 4.232280 3.680123 3.680175 2.686443 2.445723 17 N 2.128904 2.128896 2.129029 1.509433 2.128962 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686570 3.408941 0.000000 14 H 3.680200 4.232375 1.090173 0.000000 15 H 2.445858 3.680093 1.090163 1.786541 0.000000 16 H 3.028872 3.680042 1.090165 1.786497 1.786510 17 N 2.129004 2.129001 1.509440 2.128981 2.128912 16 17 16 H 0.000000 17 N 2.128960 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981939 0.688411 0.916678 2 1 0 1.257634 0.002406 1.717828 3 1 0 1.865747 0.966515 0.342232 4 1 0 0.511313 1.579286 1.332983 5 6 0 -1.230027 -0.391076 0.782648 6 1 0 -1.683409 0.508166 1.200102 7 1 0 -1.932219 -0.886723 0.112038 8 1 0 -0.937480 -1.068932 1.584765 9 6 0 -0.390788 0.939159 -1.115136 10 1 0 0.503714 1.215286 -1.673806 11 1 0 -1.099500 0.433022 -1.770909 12 1 0 -0.850669 1.828176 -0.683121 13 6 0 0.638890 -1.236510 -0.584184 14 1 0 0.917234 -1.907638 0.228582 15 1 0 -0.077749 -1.725839 -1.244063 16 1 0 1.525390 -0.943452 -1.146940 17 7 0 -0.000013 -0.000025 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175250 4.6173628 4.6172307 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0887385923 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.703644 0.634110 0.169651 0.272044 Ang= 90.56 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271724 A.U. after 7 cycles NFock= 7 Conv=0.22D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000093 -0.000009610 -0.000000338 2 1 0.000003316 -0.000003683 -0.000002015 3 1 -0.000003215 -0.000000854 -0.000002638 4 1 -0.000000327 -0.000000798 -0.000000647 5 6 -0.000008517 -0.000008392 0.000000507 6 1 0.000001118 0.000000910 0.000000158 7 1 0.000006268 0.000001606 -0.000003598 8 1 -0.000003026 0.000009505 0.000002732 9 6 -0.000016758 0.000011964 0.000003733 10 1 0.000001428 -0.000007863 -0.000002978 11 1 0.000007322 0.000004141 0.000002957 12 1 0.000010040 -0.000001938 -0.000004366 13 6 -0.000003534 -0.000007310 -0.000000717 14 1 -0.000008032 -0.000004458 0.000005974 15 1 0.000002727 -0.000000050 -0.000001761 16 1 -0.000001720 -0.000002762 0.000000954 17 7 0.000012815 0.000019591 0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019591 RMS 0.000006139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015993 RMS 0.000004725 Search for a local minimum. Step number 23 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 2.98D-07 DEPred=-2.41D-09 R=-1.24D+02 Trust test=-1.24D+02 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00172 0.00521 0.00683 0.00957 0.03126 Eigenvalues --- 0.03820 0.05040 0.05461 0.05516 0.06029 Eigenvalues --- 0.06081 0.06337 0.07139 0.07751 0.08313 Eigenvalues --- 0.10219 0.13193 0.14674 0.15523 0.15873 Eigenvalues --- 0.16631 0.18575 0.19388 0.20771 0.21717 Eigenvalues --- 0.24240 0.27305 0.29530 0.30294 0.34242 Eigenvalues --- 0.35206 0.36090 0.36659 0.36975 0.37022 Eigenvalues --- 0.37243 0.37390 0.37753 0.40145 0.40448 Eigenvalues --- 0.41687 0.46184 0.49531 0.55147 0.66952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.77544816D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16077 0.24350 0.18291 0.24887 0.16396 Iteration 1 RMS(Cart)= 0.00014480 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85242 -0.00001 -0.00003 0.00000 -0.00003 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R8 2.85238 0.00000 0.00000 0.00000 0.00001 2.85239 R9 2.06014 -0.00001 -0.00003 0.00000 -0.00002 2.06012 R10 2.06013 -0.00001 -0.00002 0.00000 -0.00002 2.06012 R11 2.06013 -0.00001 -0.00002 0.00000 -0.00002 2.06011 R12 2.85241 0.00000 -0.00002 0.00000 -0.00002 2.85240 R13 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R16 2.85243 -0.00001 -0.00003 -0.00001 -0.00005 2.85238 A1 1.92064 0.00000 0.00002 -0.00001 0.00000 1.92064 A2 1.92066 0.00000 -0.00002 0.00000 -0.00002 1.92064 A3 1.90053 0.00000 -0.00003 0.00001 -0.00002 1.90051 A4 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A5 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A6 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A7 1.92059 0.00000 0.00004 0.00000 0.00005 1.92064 A8 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A9 1.90048 0.00000 0.00002 0.00001 0.00002 1.90050 A10 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A11 1.90047 0.00000 0.00003 0.00001 0.00004 1.90051 A12 1.90065 -0.00002 -0.00012 0.00001 -0.00011 1.90053 A13 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A14 1.92053 0.00001 0.00008 -0.00001 0.00007 1.92060 A15 1.90052 0.00001 0.00001 0.00000 0.00001 1.90053 A16 1.92063 0.00001 0.00004 -0.00002 0.00002 1.92065 A17 1.90058 -0.00001 -0.00007 0.00001 -0.00006 1.90052 A18 1.90058 -0.00001 -0.00006 0.00000 -0.00005 1.90053 A19 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A20 1.92061 0.00001 0.00003 0.00000 0.00003 1.92064 A21 1.90055 -0.00001 -0.00004 0.00000 -0.00004 1.90051 A22 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A23 1.90046 0.00001 0.00004 0.00000 0.00005 1.90051 A24 1.90052 0.00000 -0.00003 0.00000 -0.00002 1.90050 A25 1.91073 -0.00001 -0.00008 -0.00001 -0.00009 1.91064 A26 1.91059 0.00000 0.00005 0.00000 0.00004 1.91063 A27 1.91060 0.00001 0.00003 0.00000 0.00003 1.91063 A28 1.91059 0.00000 0.00004 -0.00001 0.00003 1.91062 A29 1.91068 0.00000 -0.00004 0.00001 -0.00003 1.91065 A30 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 D1 1.04727 0.00000 -0.00004 0.00006 0.00002 1.04729 D2 -3.14154 0.00000 -0.00002 0.00005 0.00003 -3.14152 D3 -1.04721 0.00000 0.00003 0.00005 0.00008 -1.04713 D4 -3.14153 0.00000 -0.00004 0.00005 0.00001 -3.14151 D5 -1.04716 0.00000 -0.00001 0.00004 0.00002 -1.04713 D6 1.04718 0.00000 0.00003 0.00004 0.00008 1.04726 D7 -1.04716 0.00000 -0.00001 0.00006 0.00005 -1.04711 D8 1.04721 0.00000 0.00002 0.00004 0.00006 1.04727 D9 3.14154 0.00000 0.00007 0.00005 0.00012 -3.14153 D10 1.04701 0.00000 0.00029 0.00003 0.00031 1.04733 D11 -1.04736 0.00000 0.00026 0.00004 0.00030 -1.04706 D12 3.14145 0.00000 0.00025 0.00003 0.00028 -3.14146 D13 3.14130 0.00000 0.00037 0.00004 0.00041 -3.14148 D14 1.04693 0.00000 0.00034 0.00005 0.00039 1.04732 D15 -1.04745 0.00001 0.00033 0.00004 0.00038 -1.04707 D16 -1.04744 0.00000 0.00033 0.00004 0.00037 -1.04707 D17 3.14138 0.00000 0.00030 0.00005 0.00035 -3.14146 D18 1.04700 0.00000 0.00029 0.00004 0.00033 1.04733 D19 1.04721 0.00000 -0.00003 0.00000 -0.00003 1.04718 D20 -3.14152 0.00000 -0.00007 -0.00002 -0.00009 3.14157 D21 -1.04711 0.00000 -0.00009 -0.00001 -0.00010 -1.04721 D22 -3.14156 0.00000 -0.00007 0.00002 -0.00005 3.14158 D23 -1.04710 0.00000 -0.00011 0.00000 -0.00011 -1.04721 D24 1.04731 0.00000 -0.00013 0.00001 -0.00012 1.04720 D25 -1.04709 0.00000 -0.00010 0.00000 -0.00010 -1.04719 D26 1.04736 0.00000 -0.00014 -0.00001 -0.00016 1.04720 D27 -3.14141 -0.00001 -0.00016 0.00000 -0.00016 -3.14157 D28 1.04723 0.00000 -0.00009 0.00001 -0.00008 1.04714 D29 -1.04729 0.00000 0.00001 0.00001 0.00002 -1.04727 D30 3.14154 0.00000 -0.00001 0.00001 -0.00001 3.14153 D31 -3.14153 0.00000 -0.00010 -0.00001 -0.00010 3.14156 D32 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D33 -1.04722 0.00000 -0.00002 -0.00001 -0.00003 -1.04724 D34 -1.04715 0.00000 -0.00008 0.00000 -0.00008 -1.04723 D35 3.14152 0.00000 0.00002 0.00001 0.00002 3.14154 D36 1.04716 0.00000 -0.00001 0.00001 0.00000 1.04715 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000701 0.000060 NO RMS Displacement 0.000145 0.000040 NO Predicted change in Energy=-7.851435D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585152 0.662366 1.232415 2 1 0 1.675259 0.656786 1.222868 3 1 0 0.216649 1.688315 1.222821 4 1 0 0.216546 0.141180 2.116131 5 6 0 0.584925 -1.472344 0.000087 6 1 0 0.216130 -1.976965 0.893284 7 1 0 0.216428 -1.976989 -0.893220 8 1 0 1.675036 -1.461483 0.000269 9 6 0 -1.427444 -0.048998 -0.000067 10 1 0 -1.780306 0.982483 -0.000114 11 1 0 -1.780449 -0.564709 -0.893314 12 1 0 -1.780527 -0.564620 0.893200 13 6 0 0.585253 0.662249 -1.232447 14 1 0 1.675360 0.656652 -1.222814 15 1 0 0.216690 0.140989 -2.116135 16 1 0 0.216764 1.688201 -1.222961 17 7 0 0.081980 -0.049183 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786504 0.000000 4 H 1.090165 1.786509 1.786513 0.000000 5 C 2.464878 2.686488 3.408881 2.686412 0.000000 6 H 2.686495 3.028915 3.680064 2.445791 1.090162 7 H 3.408882 3.680053 4.232267 3.680059 1.090163 8 H 2.686404 2.445774 3.680048 3.028629 1.090165 9 C 2.464872 3.408880 2.686401 2.686478 2.464862 10 H 2.686446 3.680040 2.445730 3.028812 3.408885 11 H 3.408886 4.232280 3.680020 3.680085 2.686440 12 H 2.686447 3.680077 3.028709 2.445815 2.686443 13 C 2.464862 2.686395 2.686451 3.408875 2.464879 14 H 2.686398 2.445682 3.028744 3.680000 2.686477 15 H 3.408869 3.680002 3.680060 4.232266 2.686417 16 H 2.686432 3.028713 2.445782 3.680055 3.408875 17 N 1.509420 2.128933 2.128930 2.128940 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786504 0.000000 8 H 1.786506 1.786507 0.000000 9 C 2.686349 2.686482 3.408885 0.000000 10 H 3.679980 3.680090 4.232299 1.090167 0.000000 11 H 3.028651 2.445823 3.680091 1.090166 1.786508 12 H 2.445681 3.028846 3.680027 1.090165 1.786488 13 C 3.408876 2.686389 2.686532 2.464869 2.686459 14 H 3.680103 3.028726 2.445900 3.408877 3.680053 15 H 3.679991 2.445680 3.028837 2.686450 3.028803 16 H 4.232249 3.679992 3.680130 2.686400 2.445748 17 N 2.128921 2.128930 2.128948 1.509423 2.128954 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686444 3.408885 0.000000 14 H 3.680069 4.232277 1.090164 0.000000 15 H 2.445785 3.680062 1.090163 1.786519 0.000000 16 H 3.028717 3.680015 1.090161 1.786503 1.786511 17 N 2.128945 2.128949 1.509413 2.128925 2.128923 16 17 16 H 0.000000 17 N 2.128917 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951537 -0.270775 1.140001 2 1 0 1.457234 -1.219610 0.959891 3 1 0 1.681049 0.537756 1.190471 4 1 0 0.383870 -0.320424 2.069382 5 6 0 -1.016768 -1.112587 -0.081780 6 1 0 -1.569256 -1.155527 0.857031 7 1 0 -1.698468 -0.907765 -0.907485 8 1 0 -0.495894 -2.054973 -0.252245 9 6 0 -0.707812 1.312067 0.236252 10 1 0 0.034596 2.108303 0.293716 11 1 0 -1.391982 1.498162 -0.591844 12 1 0 -1.262610 1.250239 1.172648 13 6 0 0.773043 0.071293 -1.294475 14 1 0 1.280114 -0.880212 -1.455641 15 1 0 0.077385 0.266951 -2.110706 16 1 0 1.503946 0.877165 -1.225162 17 7 0 0.000002 -0.000008 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174851 4.6174477 4.6174381 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0904954867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\Repeat NMe4plus\JH_NMe4_opt_631Gdp_repeat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.853890 -0.507247 -0.010940 -0.115985 Ang= -62.73 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273223 A.U. after 7 cycles NFock= 7 Conv=0.18D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003653 0.000007887 0.000006157 2 1 0.000002585 0.000001122 0.000000810 3 1 -0.000001734 -0.000000645 0.000001564 4 1 -0.000003172 0.000000340 0.000000600 5 6 0.000002115 -0.000002868 0.000007854 6 1 0.000001149 0.000001771 0.000001707 7 1 -0.000003211 0.000002804 -0.000002278 8 1 -0.000001208 0.000006101 -0.000000419 9 6 -0.000007638 0.000004997 0.000006515 10 1 0.000003980 -0.000000321 -0.000004189 11 1 0.000004740 -0.000000430 0.000001002 12 1 0.000003774 -0.000003247 0.000000054 13 6 0.000000736 -0.000003998 0.000001173 14 1 -0.000000381 -0.000002197 -0.000000925 15 1 0.000001796 -0.000000044 -0.000001789 16 1 -0.000000932 0.000002472 0.000000322 17 7 -0.000006254 -0.000013743 -0.000018156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018156 RMS 0.000004612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012002 RMS 0.000002806 Search for a local minimum. Step number 24 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.50D-06 DEPred=-7.85D-09 R= 1.91D+02 TightC=F SS= 1.41D+00 RLast= 1.15D-03 DXNew= 8.4090D-02 3.4469D-03 Trust test= 1.91D+02 RLast= 1.15D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 -1 -1 -1 1 -1 1 -1 1 0 -1 -1 -1 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00356 0.00625 0.00846 0.01113 0.03141 Eigenvalues --- 0.03915 0.04344 0.05460 0.05829 0.05978 Eigenvalues --- 0.06171 0.06280 0.06944 0.07791 0.10136 Eigenvalues --- 0.11983 0.13538 0.14797 0.15936 0.16214 Eigenvalues --- 0.17307 0.18518 0.20011 0.21653 0.23027 Eigenvalues --- 0.24815 0.27672 0.29586 0.30852 0.32171 Eigenvalues --- 0.35709 0.36307 0.36682 0.36943 0.37267 Eigenvalues --- 0.37276 0.37569 0.38692 0.39172 0.43481 Eigenvalues --- 0.48164 0.50578 0.53369 0.70279 0.79639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.30974 0.09462 0.17300 0.03375 0.38889 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00001 0.00000 0.00000 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 -0.00001 0.00000 0.00000 0.00000 2.85238 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85240 0.00000 0.00000 -0.00001 -0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85237 A1 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A2 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A3 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A4 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A5 1.90051 0.00000 -0.00001 0.00001 0.00001 1.90051 A6 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A7 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A8 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A9 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A10 1.92064 0.00001 0.00001 -0.00001 0.00000 1.92064 A11 1.90051 -0.00001 -0.00001 0.00001 0.00000 1.90051 A12 1.90053 -0.00001 -0.00001 0.00000 -0.00001 1.90052 A13 1.92064 0.00000 0.00000 0.00001 0.00001 1.92064 A14 1.92060 0.00001 0.00001 0.00001 0.00002 1.92063 A15 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90053 A16 1.92065 0.00000 0.00002 -0.00002 -0.00001 1.92064 A17 1.90052 -0.00001 -0.00001 0.00001 0.00000 1.90052 A18 1.90053 0.00000 0.00000 -0.00001 -0.00001 1.90052 A19 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A20 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A21 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00001 0.00001 1.92067 A23 1.90051 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 1.04729 0.00000 -0.00003 0.00003 0.00000 1.04728 D2 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D3 -1.04713 0.00000 -0.00003 0.00002 0.00000 -1.04713 D4 -3.14151 0.00000 -0.00003 0.00003 0.00001 -3.14151 D5 -1.04713 0.00000 -0.00002 0.00002 0.00000 -1.04713 D6 1.04726 0.00000 -0.00002 0.00003 0.00001 1.04726 D7 -1.04711 0.00000 -0.00003 0.00003 0.00000 -1.04711 D8 1.04727 0.00000 -0.00002 0.00001 -0.00001 1.04726 D9 -3.14153 0.00000 -0.00002 0.00002 0.00000 -3.14153 D10 1.04733 0.00000 -0.00003 0.00000 -0.00003 1.04729 D11 -1.04706 0.00000 -0.00004 0.00002 -0.00002 -1.04708 D12 -3.14146 0.00000 -0.00003 0.00000 -0.00003 -3.14149 D13 -3.14148 0.00000 -0.00003 0.00002 -0.00002 -3.14149 D14 1.04732 0.00000 -0.00004 0.00004 0.00000 1.04732 D15 -1.04707 0.00000 -0.00004 0.00002 -0.00001 -1.04709 D16 -1.04707 0.00000 -0.00004 0.00001 -0.00003 -1.04710 D17 -3.14146 0.00000 -0.00004 0.00003 -0.00001 -3.14147 D18 1.04733 0.00000 -0.00004 0.00002 -0.00002 1.04731 D19 1.04718 0.00000 -0.00001 0.00001 0.00000 1.04718 D20 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D21 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D22 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14158 D23 -1.04721 0.00000 -0.00002 0.00000 -0.00002 -1.04723 D24 1.04720 0.00000 -0.00002 0.00001 -0.00001 1.04719 D25 -1.04719 0.00000 -0.00001 0.00000 -0.00002 -1.04721 D26 1.04720 0.00000 -0.00001 -0.00003 -0.00003 1.04717 D27 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D28 1.04714 0.00000 -0.00001 0.00002 0.00001 1.04716 D29 -1.04727 0.00000 -0.00001 0.00003 0.00002 -1.04725 D30 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D31 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D32 1.04714 0.00000 -0.00001 0.00001 0.00001 1.04715 D33 -1.04724 0.00000 -0.00001 0.00001 0.00000 -1.04724 D34 -1.04723 0.00000 -0.00001 0.00003 0.00001 -1.04722 D35 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D36 1.04715 0.00000 -0.00001 0.00003 0.00001 1.04716 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000048 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-6.531223D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0444 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0448 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8913 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0452 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8911 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8918 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0446 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0446 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8907 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0447 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8913 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8926 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0443 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0425 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8925 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0451 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8919 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8922 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0445 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8911 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0453 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.891 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8907 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4717 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.471 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4705 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4721 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0052 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9956 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.996 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9955 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9963 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0033 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.995 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0042 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9962 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0074 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9922 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9922 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9933 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0072 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9928 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9927 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9923 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0077 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9989 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9989 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0005 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9993 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0007 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9999 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9996 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0004 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.001 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.997 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0039 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9965 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9979 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9969 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0027 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0021 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.997 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585152 0.662366 1.232415 2 1 0 1.675259 0.656786 1.222868 3 1 0 0.216649 1.688315 1.222821 4 1 0 0.216546 0.141180 2.116131 5 6 0 0.584925 -1.472344 0.000087 6 1 0 0.216130 -1.976965 0.893284 7 1 0 0.216428 -1.976989 -0.893220 8 1 0 1.675036 -1.461483 0.000269 9 6 0 -1.427444 -0.048998 -0.000067 10 1 0 -1.780306 0.982483 -0.000114 11 1 0 -1.780449 -0.564709 -0.893314 12 1 0 -1.780527 -0.564620 0.893200 13 6 0 0.585253 0.662249 -1.232447 14 1 0 1.675360 0.656652 -1.222814 15 1 0 0.216690 0.140989 -2.116135 16 1 0 0.216764 1.688201 -1.222961 17 7 0 0.081980 -0.049183 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786504 0.000000 4 H 1.090165 1.786509 1.786513 0.000000 5 C 2.464878 2.686488 3.408881 2.686412 0.000000 6 H 2.686495 3.028915 3.680064 2.445791 1.090162 7 H 3.408882 3.680053 4.232267 3.680059 1.090163 8 H 2.686404 2.445774 3.680048 3.028629 1.090165 9 C 2.464872 3.408880 2.686401 2.686478 2.464862 10 H 2.686446 3.680040 2.445730 3.028812 3.408885 11 H 3.408886 4.232280 3.680020 3.680085 2.686440 12 H 2.686447 3.680077 3.028709 2.445815 2.686443 13 C 2.464862 2.686395 2.686451 3.408875 2.464879 14 H 2.686398 2.445682 3.028744 3.680000 2.686477 15 H 3.408869 3.680002 3.680060 4.232266 2.686417 16 H 2.686432 3.028713 2.445782 3.680055 3.408875 17 N 1.509420 2.128933 2.128930 2.128940 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786504 0.000000 8 H 1.786506 1.786507 0.000000 9 C 2.686349 2.686482 3.408885 0.000000 10 H 3.679980 3.680090 4.232299 1.090167 0.000000 11 H 3.028651 2.445823 3.680091 1.090166 1.786508 12 H 2.445681 3.028846 3.680027 1.090165 1.786488 13 C 3.408876 2.686389 2.686532 2.464869 2.686459 14 H 3.680103 3.028726 2.445900 3.408877 3.680053 15 H 3.679991 2.445680 3.028837 2.686450 3.028803 16 H 4.232249 3.679992 3.680130 2.686400 2.445748 17 N 2.128921 2.128930 2.128948 1.509423 2.128954 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686444 3.408885 0.000000 14 H 3.680069 4.232277 1.090164 0.000000 15 H 2.445785 3.680062 1.090163 1.786519 0.000000 16 H 3.028717 3.680015 1.090161 1.786503 1.786511 17 N 2.128945 2.128949 1.509413 2.128925 2.128923 16 17 16 H 0.000000 17 N 2.128917 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951537 -0.270775 1.140001 2 1 0 1.457234 -1.219610 0.959891 3 1 0 1.681049 0.537756 1.190471 4 1 0 0.383870 -0.320424 2.069382 5 6 0 -1.016768 -1.112587 -0.081780 6 1 0 -1.569256 -1.155527 0.857031 7 1 0 -1.698468 -0.907765 -0.907485 8 1 0 -0.495894 -2.054973 -0.252245 9 6 0 -0.707812 1.312067 0.236252 10 1 0 0.034596 2.108303 0.293716 11 1 0 -1.391982 1.498162 -0.591844 12 1 0 -1.262610 1.250239 1.172648 13 6 0 0.773043 0.071293 -1.294475 14 1 0 1.280114 -0.880212 -1.455641 15 1 0 0.077385 0.266951 -2.110706 16 1 0 1.503946 0.877165 -1.225162 17 7 0 0.000002 -0.000008 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174851 4.6174477 4.6174381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62480 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27495 1.30284 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63900 1.63901 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86859 1.90598 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92366 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44141 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47242 2.47843 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71266 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32454 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928726 0.390120 0.390122 0.390121 -0.045924 -0.002990 2 H 0.390120 0.499893 -0.023036 -0.023037 -0.002990 -0.000389 3 H 0.390122 -0.023036 0.499890 -0.023035 0.003862 0.000010 4 H 0.390121 -0.023037 -0.023035 0.499890 -0.002989 0.003155 5 C -0.045924 -0.002990 0.003862 -0.002989 4.928701 0.390122 6 H -0.002990 -0.000389 0.000010 0.003155 0.390122 0.499898 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023037 8 H -0.002989 0.003155 0.000010 -0.000389 0.390122 -0.023036 9 C -0.045925 0.003862 -0.002990 -0.002990 -0.045925 -0.002990 10 H -0.002990 0.000010 0.003155 -0.000389 0.003862 0.000011 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002989 -0.000389 12 H -0.002989 0.000010 -0.000389 0.003155 -0.002991 0.003156 13 C -0.045926 -0.002990 -0.002990 0.003862 -0.045925 0.003862 14 H -0.002990 0.003156 -0.000389 0.000010 -0.002989 0.000010 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 16 H -0.002989 -0.000389 0.003155 0.000010 0.003862 -0.000192 17 N 0.240695 -0.028838 -0.028837 -0.028839 0.240687 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045925 -0.002990 0.003862 -0.002989 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 5 C 0.390122 0.390122 -0.045925 0.003862 -0.002989 -0.002991 6 H -0.023037 -0.023036 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499900 -0.023038 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023038 0.499895 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928716 0.390120 0.390122 0.390121 10 H 0.000010 -0.000192 0.390120 0.499897 -0.023037 -0.023038 11 H 0.003155 0.000010 0.390122 -0.023037 0.499894 -0.023036 12 H -0.000389 0.000010 0.390121 -0.023038 -0.023036 0.499896 13 C -0.002990 -0.002989 -0.045925 -0.002990 -0.002989 0.003862 14 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003155 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028840 -0.028837 0.240692 -0.028836 -0.028839 -0.028837 13 14 15 16 17 1 C -0.045926 -0.002990 0.003862 -0.002989 0.240695 2 H -0.002990 0.003156 0.000010 -0.000389 -0.028838 3 H -0.002990 -0.000389 0.000010 0.003155 -0.028837 4 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 5 C -0.045925 -0.002989 -0.002990 0.003862 0.240687 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028837 7 H -0.002990 -0.000389 0.003156 0.000010 -0.028840 8 H -0.002989 0.003155 -0.000389 0.000010 -0.028837 9 C -0.045925 0.003862 -0.002990 -0.002990 0.240692 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028836 11 H -0.002989 0.000010 0.003155 -0.000389 -0.028839 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028837 13 C 4.928705 0.390122 0.390123 0.390122 0.240687 14 H 0.390122 0.499896 -0.023035 -0.023038 -0.028838 15 H 0.390123 -0.023035 0.499895 -0.023037 -0.028839 16 H 0.390122 -0.023038 -0.023037 0.499899 -0.028839 17 N 0.240687 -0.028838 -0.028839 -0.028839 6.780294 Mulliken charges: 1 1 C -0.195657 2 H 0.181633 3 H 0.181633 4 H 0.181635 5 C -0.195628 6 H 0.181626 7 H 0.181628 8 H 0.181629 9 C -0.195642 10 H 0.181629 11 H 0.181631 12 H 0.181630 13 C -0.195631 14 H 0.181628 15 H 0.181628 16 H 0.181628 17 N -0.396999 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349244 5 C 0.349255 9 C 0.349247 13 C 0.349253 17 N -0.396999 Electronic spatial extent (au): = 447.1200 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8377 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0001 ZZ= -0.0001 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0304 YYY= 0.3214 ZZZ= -0.2515 XYY= -0.8954 XXY= -0.2593 XXZ= 0.1091 XZZ= 0.9258 YZZ= -0.0620 YYZ= 0.1428 XYZ= -0.2523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.3060 YYYY= -171.9848 ZZZZ= -171.9906 XXXY= 2.0897 XXXZ= 1.6023 YYYX= -0.9006 YYYZ= 2.5854 ZZZX= -1.1437 ZZZY= -2.2315 XXYY= -54.3784 XXZZ= -54.3728 YYZZ= -62.6903 XXYZ= -0.3534 YYXZ= -0.4582 ZZXY= -1.1896 N-N= 2.130904954867D+02 E-N=-9.116416550537D+02 KE= 2.120121211595D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JRH1 11|15-Oct-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=u ltrafine scf=conver=9||JH_NMe4_opt_631Gdp_repeat||1,1|C,0.5851517465,0 .6623664064,1.2324153531|H,1.6752590376,0.6567861338,1.2228683355|H,0. 2166487733,1.6883152368,1.2228208583|H,0.2165455727,0.1411803093,2.116 1311818|C,0.5849252889,-1.4723440019,0.0000870396|H,0.2161301263,-1.97 69648615,0.8932843161|H,0.2164276224,-1.9769890416,-0.8932198997|H,1.6 7503571,-1.4614827551,0.0002694337|C,-1.4274438676,-0.048997621,-0.000 0666927|H,-1.7803063422,0.9824830024,-0.0001135258|H,-1.7804488302,-0. 5647090359,-0.8933142061|H,-1.78052671,-0.5646202053,0.8932002122|C,0. 5852526541,0.6622488649,-1.2324468081|H,1.6753595121,0.656652452,-1.22 28135475|H,0.2166896917,0.1409893091,-2.1161346638|H,0.2167637386,1.68 82005878,-1.222960987|N,0.081979586,-0.0491832902,-0.0000063173||Versi on=EM64W-G09RevD.01|State=1-A|HF=-214.1812732|RMSD=1.815e-010|RMSF=4.6 12e-006|Dipole=-0.0000038,0.0000104,0.0000181|Quadrupole=0.0000725,-0. 0000148,-0.0000577,0.0000035,0.0000094,0.0000506|PG=C01 [X(C4H12N1)]|| @ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 13 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 16:09:17 2013.