Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2888. 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 02-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 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; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.01125 0.54563 1.2574 H -0.3663 1.555 1.25643 H -0.36952 0.04236 2.13105 H 1.05875 0.54392 1.25838 C -0.01127 -1.63226 0. H -0.36764 -2.13655 0.87384 H -0.36826 -2.13677 -0.87346 H 1.05873 -1.63227 -0.00038 C -2.06459 -0.18031 0. H -2.42124 0.8285 0.00026 H -2.42126 -0.68449 -0.87378 H -2.42126 -0.68493 0.87352 C -0.01125 0.54563 -1.2574 H 1.05875 0.54579 -1.25731 H -0.36776 0.04112 -2.13106 H -0.36806 1.55438 -1.2575 N -0.52459 -0.18033 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) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 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 -0.011248 0.545628 1.257405 2 1 0 -0.366304 1.555002 1.256427 3 1 0 -0.369517 0.042360 2.131055 4 1 0 1.058750 0.543922 1.258384 5 6 0 -0.011274 -1.632260 0.000000 6 1 0 -0.367639 -2.136549 0.873840 7 1 0 -0.368256 -2.136767 -0.873463 8 1 0 1.058725 -1.632273 -0.000378 9 6 0 -2.064590 -0.180309 0.000000 10 1 0 -2.421244 0.828501 0.000255 11 1 0 -2.421263 -0.684486 -0.873779 12 1 0 -2.421263 -0.684928 0.873524 13 6 0 -0.011248 0.545628 -1.257405 14 1 0 1.058752 0.545786 -1.257306 15 1 0 -0.367760 0.041116 -2.131056 16 1 0 -0.368063 1.554382 -1.257504 17 7 0 -0.524590 -0.180328 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 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 2.733068 15 H 3.444314 3.710377 4.262111 3.711610 2.732886 16 H 2.733069 2.513932 3.710599 3.063742 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 -0.883346 -0.185389 -1.247770 2 1 0 -1.670792 0.538998 -1.238131 3 1 0 -0.289210 -0.054657 -2.128004 4 1 0 -1.303790 -1.169317 -1.244132 5 6 0 1.131696 -1.044370 -0.012448 6 1 0 1.726017 -0.915791 -0.892874 7 1 0 1.745669 -0.915320 0.854318 8 1 0 0.709711 -2.027631 -0.007437 9 6 0 0.607350 1.415162 -0.006669 10 1 0 -0.178962 2.140795 0.001724 11 1 0 1.220901 1.544057 0.860418 12 1 0 1.202099 1.543893 -0.886784 13 6 0 -0.855699 -0.185403 1.266888 14 1 0 -1.277847 -1.168597 1.271424 15 1 0 -0.241904 -0.056787 2.133844 16 1 0 -1.641891 0.540356 1.275634 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 210.8242935772 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) = -214.175558920 A.U. after 13 cycles NFock= 13 Conv=0.14D-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 0.29126 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 -- 1.94453 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 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904609 0.392626 0.392625 0.392625 -0.041131 -0.002397 2 H 0.392626 0.496424 -0.024313 -0.024313 0.003393 0.000004 3 H 0.392625 -0.024313 0.496426 -0.024315 -0.002402 0.002699 4 H 0.392625 -0.024313 -0.024315 0.496427 -0.002405 -0.000332 5 C -0.041131 0.003393 -0.002402 -0.002405 4.904575 0.392627 6 H -0.002397 0.000004 0.002699 -0.000332 0.392627 0.496436 7 H 0.003393 -0.000165 0.000003 0.000004 0.392626 -0.024317 8 H -0.002411 0.000004 -0.000328 0.002707 0.392626 -0.024315 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041132 -0.002405 10 H -0.002396 0.002698 -0.000332 0.000004 0.003393 0.000004 11 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 12 H -0.002411 -0.000329 0.002708 0.000004 -0.002402 0.002703 13 C -0.041133 -0.002406 0.003393 -0.002402 -0.041134 0.003393 14 H -0.002396 -0.000332 0.000004 0.002698 -0.002405 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002401 0.000004 16 H -0.002411 0.002708 0.000004 -0.000329 0.003393 -0.000165 17 N 0.240170 -0.026902 -0.026904 -0.026905 0.240160 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 -0.002396 0.003393 -0.002411 2 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 3 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 4 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 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 0.496435 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 0.002703 -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 -0.026901 13 14 15 16 17 1 C -0.041133 -0.002396 0.003393 -0.002411 0.240170 2 H -0.002406 -0.000332 0.000004 0.002708 -0.026902 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 4 H -0.002402 0.002698 0.000003 -0.000329 -0.026905 5 C -0.041134 -0.002405 -0.002401 0.003393 0.240160 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002703 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 -0.026901 13 C 4.904610 0.392626 0.392625 0.392625 0.240169 14 H 0.392626 0.496426 -0.024316 -0.024313 -0.026906 15 H 0.392625 -0.024316 0.496427 -0.024313 -0.026904 16 H 0.392625 -0.024313 -0.024313 0.496425 -0.026900 17 N 0.240169 -0.026906 -0.026904 -0.026900 6.781734 Mulliken charges: 1 1 C -0.195014 2 H 0.183298 3 H 0.183300 4 H 0.183300 5 C -0.194973 6 H 0.183293 7 H 0.183291 8 H 0.183288 9 C -0.195002 10 H 0.183299 11 H 0.183297 12 H 0.183296 13 C -0.195011 14 H 0.183302 15 H 0.183299 16 H 0.183296 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354900 9 C 0.354889 13 C 0.354886 17 N -0.419561 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= 0.2425 YYY= 1.1453 ZZZ= 0.0616 XYY= 1.6340 XXY= -0.7462 XXZ= -0.0431 XZZ= -1.8768 YZZ= -0.3990 YYZ= -0.0185 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6102 YYYY= -172.4715 ZZZZ= -173.2869 XXXY= -3.8247 XXXZ= 0.1877 YYYX= 1.7790 YYYZ= -0.0144 ZZZX= -0.0947 ZZZY= -0.0732 XXYY= -55.6798 XXZZ= -54.8643 YYZZ= -64.0031 XXYZ= 0.0876 YYXZ= -0.0929 ZZXY= 2.0458 N-N= 2.108242935772D+02 E-N=-9.072956379120D+02 KE= 2.121355865640D+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 -0.007597665 -0.010734220 -0.018603771 2 1 -0.006317861 0.013075748 -0.002807773 3 1 -0.006351241 -0.008946157 0.009921011 4 1 0.014435213 -0.001631431 -0.002786086 5 6 -0.007596569 0.021491705 0.000001293 6 1 -0.006330899 -0.004106968 0.012721561 7 1 -0.006340633 -0.004109679 -0.012714517 8 1 0.014430478 0.003234957 -0.000005196 9 6 0.022786031 0.000003258 -0.000000945 10 1 -0.001763172 0.014688600 0.000003866 11 1 -0.001766208 -0.007339496 -0.012720559 12 1 -0.001766203 -0.007346957 0.012715570 13 6 -0.007595304 -0.010739989 0.018606294 14 1 0.014436255 -0.001610811 0.002798270 15 1 -0.006331116 -0.008960483 -0.009920722 16 1 -0.006337642 0.013069355 0.002794687 17 7 0.000006534 -0.000037431 -0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786031 RMS 0.009602444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511665 RMS 0.006967098 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=-1.21092761D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879521 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044854 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 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 0.03755 0.03755 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 2.05954 R8 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85128 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R10 2.02201 0.01443 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 -0.05883 -0.05883 2.85135 R13 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 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 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01899 0.01879 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89144 A10 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A11 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A12 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A14 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A17 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01896 -0.01915 1.89148 A19 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 3.13965 0.00000 0.00000 0.00036 0.00036 3.14001 D2 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D3 1.04526 0.00000 0.00000 0.00033 0.00033 1.04559 D4 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D5 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D6 3.13965 0.00000 0.00000 0.00033 0.00033 3.13998 D7 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D8 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D9 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D10 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D11 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D12 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 1.04682 0.00000 0.00000 -0.00002 -0.00002 1.04680 D15 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D17 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D18 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D19 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 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 -0.00007 -0.00007 3.14127 D23 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D25 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D26 1.04694 0.00000 0.00000 -0.00002 -0.00002 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 1.04699 D29 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04744 D30 3.14140 0.00000 0.00000 -0.00008 -0.00008 3.14132 D31 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D32 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D33 -1.04739 0.00000 0.00000 -0.00008 -0.00008 -1.04747 D34 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00008 -0.00008 1.04692 Item Value Threshold Converged? Maximum Force 0.017512 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094917 0.000060 NO RMS Displacement 0.039163 0.000040 NO Predicted change in Energy=-6.293188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021630 0.530943 1.231987 2 1 0 -0.393347 1.555287 1.213043 3 1 0 -0.396069 0.004315 2.109642 4 1 0 1.068041 0.519067 1.214751 5 6 0 -0.021675 -1.602926 0.000015 6 1 0 -0.394460 -2.099035 0.895963 7 1 0 -0.395099 -2.099277 -0.895531 8 1 0 1.067989 -1.582045 -0.000373 9 6 0 -2.033445 -0.180280 -0.000015 10 1 0 -2.376866 0.854073 0.000261 11 1 0 -2.377006 -0.697159 -0.895905 12 1 0 -2.377028 -0.697649 0.895584 13 6 0 -0.021601 0.530916 -1.231986 14 1 0 1.068072 0.520668 -1.213776 15 1 0 -0.394478 0.003178 -2.109638 16 1 0 -0.394855 1.554720 -1.214021 17 7 0 -0.524577 -0.180373 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089871 1.791483 0.000000 4 H 1.089872 1.791483 1.791485 0.000000 5 C 2.463971 3.403511 2.678417 2.676923 0.000000 6 H 2.677443 3.668053 2.428395 3.015791 1.089869 7 H 3.403508 4.219233 3.668264 3.667396 1.089868 8 H 2.677816 3.667524 3.018636 2.427179 1.089864 9 C 2.463954 2.678362 2.676888 3.403522 2.463969 10 H 2.677443 2.428350 3.015814 3.668051 3.403494 11 H 3.403522 3.668253 3.667355 4.219292 2.677811 12 H 2.677780 3.018524 2.427115 3.667528 2.677547 13 C 2.463973 2.676882 3.403529 2.678429 2.463962 14 H 2.677558 3.015897 3.668165 2.428528 2.677777 15 H 3.403529 3.667322 4.219280 3.668333 2.677534 16 H 2.677755 2.427064 3.667491 3.018539 3.403509 17 N 1.508881 2.121606 2.121607 2.121620 1.508830 6 7 8 9 10 6 H 0.000000 7 H 1.791494 0.000000 8 H 1.791495 1.791497 0.000000 9 C 2.677811 2.677439 3.403504 0.000000 10 H 3.667842 3.667713 4.219206 1.089874 0.000000 11 H 3.017704 2.427734 3.667832 1.089871 1.791490 12 H 2.427851 3.016736 3.667838 1.089870 1.791492 13 C 3.403503 2.677800 2.677439 2.463954 2.677711 14 H 3.667812 3.017658 2.427705 3.403521 3.667784 15 H 3.667825 2.427833 3.016744 2.677757 3.017542 16 H 4.219237 3.667851 3.667717 2.677502 2.427705 17 N 2.121543 2.121540 2.121545 1.508868 2.121568 11 12 13 14 15 11 H 0.000000 12 H 1.791489 0.000000 13 C 2.677509 3.403522 0.000000 14 H 3.667794 4.219290 1.089873 0.000000 15 H 2.427764 3.667836 1.089871 1.791485 0.000000 16 H 3.016800 3.667780 1.089870 1.791485 1.791483 17 N 2.121604 2.121607 1.508875 2.121613 2.121600 16 17 16 H 0.000000 17 N 2.121608 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 -1.292537 -0.098892 0.772171 2 1 0 -1.563660 0.898694 1.117322 3 1 0 -2.060098 -0.495548 0.107841 4 1 0 -1.136691 -0.767341 1.618757 5 6 0 0.400194 -1.370385 -0.488431 6 1 0 -0.392018 -1.750042 -1.133470 7 1 0 1.333872 -1.278264 -1.043022 8 1 0 0.532042 -2.018768 0.377606 9 6 0 -0.188907 0.919628 -1.181208 10 1 0 -0.477376 1.902394 -0.808674 11 1 0 0.753708 0.978288 -1.725133 12 1 0 -0.972087 0.506367 -1.816551 13 6 0 1.081247 0.549655 0.897470 14 1 0 1.202559 -0.126908 1.743265 15 1 0 2.005195 0.613261 0.322933 16 1 0 0.774501 1.538057 1.239207 17 7 0 0.000010 -0.000032 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304010 4.6303765 4.6303484 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 213.3530050737 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723630 0.256672 -0.635505 0.081312 Ang= 87.29 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) = -214.181107586 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000850375 -0.001204282 -0.002080497 2 1 0.000636092 0.000330862 0.001253980 3 1 0.000651339 0.000909805 0.000917901 4 1 0.000103006 0.000728721 0.001243410 5 6 -0.000852574 0.002393339 0.000000239 6 1 0.000648904 -0.001254722 -0.000336199 7 1 0.000651980 -0.001253393 0.000337051 8 1 0.000103883 -0.001448094 0.000001393 9 6 0.002546393 0.000008756 -0.000008787 10 1 -0.001398197 -0.000390217 -0.000002542 11 1 -0.001398190 0.000196097 0.000334347 12 1 -0.001392835 0.000192132 -0.000334252 13 6 -0.000837131 -0.001203257 0.002075365 14 1 0.000098314 0.000722319 -0.001247190 15 1 0.000650353 0.000914010 -0.000920501 16 1 0.000646804 0.000335344 -0.001251528 17 7 -0.000007767 0.000022580 0.000017811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546393 RMS 0.001000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657552 RMS 0.000900009 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= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-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 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36401 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=-2.42339642D-04 EMin= 2.29999819D-03 Quartic linear search produced a step of -0.07899. Iteration 1 RMS(Cart)= 0.00806485 RMS(Int)= 0.00002902 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R4 2.85137 0.00163 0.00464 -0.00090 0.00374 2.85511 R5 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06066 R7 2.05954 0.00008 -0.00296 0.00409 0.00112 2.06067 R8 2.85128 0.00166 0.00465 -0.00083 0.00383 2.85510 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 0.00408 0.00112 2.06067 R12 2.85135 0.00164 0.00465 -0.00087 0.00378 2.85513 R13 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R14 2.05956 0.00008 -0.00297 0.00409 0.00113 2.06068 R15 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85136 0.00165 0.00465 -0.00086 0.00379 2.85515 A1 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A2 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A3 1.89146 0.00155 0.00151 0.00681 0.00830 1.89976 A4 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A5 1.89146 0.00155 0.00151 0.00684 0.00833 1.89980 A6 1.89148 0.00155 0.00151 0.00680 0.00829 1.89977 A7 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A8 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A9 1.89144 0.00156 0.00152 0.00686 0.00835 1.89979 A10 1.92944 -0.00149 -0.00149 -0.00657 -0.00808 1.92136 A11 1.89143 0.00156 0.00152 0.00686 0.00835 1.89978 A12 1.89144 0.00156 0.00152 0.00685 0.00835 1.89979 A13 1.92941 -0.00149 -0.00148 -0.00657 -0.00808 1.92133 A14 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A15 1.89142 0.00156 0.00152 0.00686 0.00835 1.89977 A16 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A17 1.89147 0.00156 0.00151 0.00687 0.00836 1.89984 A18 1.89148 0.00155 0.00151 0.00679 0.00828 1.89976 A19 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92134 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A21 1.89147 0.00155 0.00151 0.00680 0.00829 1.89977 A22 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A23 1.89146 0.00156 0.00151 0.00686 0.00835 1.89981 A24 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A25 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A26 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A29 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A30 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 D1 3.14001 0.00000 -0.00003 0.00226 0.00223 -3.14094 D2 -1.04874 0.00001 -0.00003 0.00228 0.00225 -1.04649 D3 1.04559 0.00001 -0.00003 0.00231 0.00229 1.04788 D4 -1.04878 0.00000 -0.00003 0.00225 0.00222 -1.04656 D5 1.04565 0.00001 -0.00003 0.00227 0.00224 1.04789 D6 3.13998 0.00001 -0.00003 0.00231 0.00228 -3.14093 D7 1.04561 0.00000 -0.00003 0.00227 0.00224 1.04785 D8 3.14004 0.00001 -0.00003 0.00229 0.00226 -3.14088 D9 -1.04881 0.00001 -0.00003 0.00232 0.00230 -1.04651 D10 1.04681 0.00000 0.00000 0.00010 0.00010 1.04691 D11 -1.04758 0.00000 0.00000 0.00008 0.00008 -1.04750 D12 3.14121 0.00000 0.00000 0.00007 0.00007 3.14128 D13 3.14120 0.00000 0.00000 0.00010 0.00010 3.14130 D14 1.04680 0.00000 0.00000 0.00009 0.00009 1.04689 D15 -1.04759 0.00000 0.00000 0.00007 0.00007 -1.04752 D16 -1.04759 0.00000 0.00000 0.00010 0.00010 -1.04749 D17 3.14121 0.00000 0.00000 0.00008 0.00008 3.14129 D18 1.04681 0.00000 0.00000 0.00007 0.00007 1.04688 D19 1.04689 0.00000 0.00000 -0.00009 -0.00009 1.04680 D20 3.14132 0.00000 0.00000 -0.00009 -0.00009 3.14123 D21 -1.04745 0.00000 0.00000 -0.00011 -0.00011 -1.04756 D22 3.14127 0.00000 0.00001 -0.00008 -0.00008 3.14119 D23 -1.04749 0.00000 0.00000 -0.00008 -0.00008 -1.04757 D24 1.04693 0.00000 0.00000 -0.00010 -0.00010 1.04683 D25 -1.04750 0.00000 0.00000 -0.00008 -0.00007 -1.04757 D26 1.04693 0.00000 0.00000 -0.00008 -0.00007 1.04685 D27 3.14135 0.00000 0.00000 -0.00010 -0.00010 3.14125 D28 1.04699 0.00000 0.00000 -0.00042 -0.00042 1.04657 D29 -1.04744 0.00000 0.00000 -0.00038 -0.00037 -1.04781 D30 3.14132 0.00000 0.00001 -0.00040 -0.00039 3.14093 D31 3.14138 0.00000 0.00000 -0.00043 -0.00043 3.14095 D32 1.04696 0.00000 0.00000 -0.00039 -0.00038 1.04657 D33 -1.04747 0.00000 0.00001 -0.00040 -0.00040 -1.04787 D34 -1.04741 0.00000 0.00000 -0.00041 -0.00041 -1.04782 D35 3.14135 0.00000 0.00000 -0.00037 -0.00036 3.14099 D36 1.04692 0.00000 0.00001 -0.00038 -0.00038 1.04654 Item Value Threshold Converged? Maximum Force 0.001658 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.021180 0.000060 NO RMS Displacement 0.008071 0.000040 NO Predicted change in Energy=-1.631673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020935 0.531868 1.233604 2 1 0 -0.390361 1.557793 1.223583 3 1 0 -0.389579 0.009711 2.117101 4 1 0 1.069467 0.526345 1.223076 5 6 0 -0.021227 -1.604888 0.000122 6 1 0 -0.390165 -2.108847 0.893997 7 1 0 -0.390550 -2.109122 -0.893434 8 1 0 1.069168 -1.593253 -0.000114 9 6 0 -2.035469 -0.180013 -0.000099 10 1 0 -2.387536 0.852050 0.000196 11 1 0 -2.387890 -0.695632 -0.893989 12 1 0 -2.387936 -0.696186 0.893455 13 6 0 -0.020733 0.531706 -1.233625 14 1 0 1.069661 0.526133 -1.222951 15 1 0 -0.389254 0.009451 -2.117118 16 1 0 -0.390093 1.557660 -1.223811 17 7 0 -0.524601 -0.180354 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090464 1.787438 0.000000 4 H 1.090467 1.787452 1.787458 0.000000 5 C 2.467226 3.411110 2.687789 2.688380 0.000000 6 H 2.687943 3.681424 2.446277 3.030356 1.090460 7 H 3.411119 4.234150 3.681409 3.681977 1.090456 8 H 2.688220 3.681950 3.029857 2.447221 1.090458 9 C 2.467214 2.687704 2.688398 3.411119 2.467273 10 H 2.687863 2.446110 3.030289 3.681357 3.411153 11 H 3.411141 3.681325 3.682040 4.234207 2.688359 12 H 2.688217 3.029805 2.447250 3.681966 2.687953 13 C 2.467230 2.688373 3.411142 2.687740 2.467219 14 H 2.687768 3.030101 3.681307 2.446028 2.688344 15 H 3.411146 3.682070 4.234218 3.681296 2.687794 16 H 2.688386 2.447394 3.682097 3.030047 3.411127 17 N 1.510861 2.129862 2.129892 2.129877 1.510855 6 7 8 9 10 6 H 0.000000 7 H 1.787432 0.000000 8 H 1.787435 1.787434 0.000000 9 C 2.688278 2.687986 3.411161 0.000000 10 H 3.681750 3.681721 4.234184 1.090461 0.000000 11 H 3.030673 2.446901 3.681846 1.090460 1.787425 12 H 2.446774 3.029672 3.681680 1.090462 1.787442 13 C 3.411126 2.688209 2.687915 2.467244 2.688251 14 H 3.681804 3.030737 2.446861 3.411135 3.681646 15 H 3.681576 2.446580 3.029416 2.688436 3.030862 16 H 4.234193 3.681635 3.681730 2.687795 2.446601 17 N 2.129878 2.129872 2.129879 1.510869 2.129879 11 12 13 14 15 11 H 0.000000 12 H 1.787444 0.000000 13 C 2.687963 3.411135 0.000000 14 H 3.681791 4.234172 1.090460 0.000000 15 H 2.446984 3.681875 1.090466 1.787435 0.000000 16 H 3.029406 3.681578 1.090461 1.787436 1.787442 17 N 2.129927 2.129871 1.510881 2.129887 2.129921 16 17 16 H 0.000000 17 N 2.129910 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 -0.333098 -0.803483 1.235369 2 1 0 -1.090195 -0.268788 1.809829 3 1 0 -0.714269 -1.778295 0.929486 4 1 0 0.572145 -0.925415 1.831008 5 6 0 1.048181 -0.729257 -0.807609 6 1 0 0.655048 -1.704555 -1.096299 7 1 0 1.280573 -0.141249 -1.696055 8 1 0 1.942191 -0.852122 -0.195441 9 6 0 -1.245918 0.178349 -0.835841 10 1 0 -1.995041 0.704860 -0.243636 11 1 0 -0.994414 0.759303 -1.723726 12 1 0 -1.619930 -0.804352 -1.124837 13 6 0 0.530836 1.354396 0.408086 14 1 0 1.428673 1.213897 1.010790 15 1 0 0.768375 1.925032 -0.490282 16 1 0 -0.233163 1.871747 0.989255 17 7 0 0.000000 -0.000014 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102639 4.6101685 4.6101196 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 212.9402637701 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878717 0.028153 -0.233947 -0.415130 Ang= 57.02 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) = -214.181267126 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000227752 -0.000327444 -0.000558122 2 1 0.000103578 -0.000191066 0.000048974 3 1 0.000093861 0.000140111 -0.000147985 4 1 -0.000219053 0.000027046 0.000058107 5 6 -0.000229720 0.000635667 -0.000005050 6 1 0.000095892 0.000054708 -0.000192124 7 1 0.000099717 0.000052690 0.000189716 8 1 -0.000213493 -0.000053523 0.000003703 9 6 0.000687111 -0.000003616 0.000003254 10 1 0.000019498 -0.000220407 -0.000004282 11 1 0.000018854 0.000103849 0.000193118 12 1 0.000014300 0.000106204 -0.000196035 13 6 -0.000229616 -0.000324236 0.000558861 14 1 -0.000216690 0.000025361 -0.000049139 15 1 0.000097991 0.000144260 0.000150450 16 1 0.000098929 -0.000194550 -0.000043844 17 7 0.000006594 0.000024945 -0.000009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687111 RMS 0.000220019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750957 RMS 0.000185840 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= -1.60D-04 DEPred=-1.63D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2483D-01 Trust test= 9.78D-01 RLast= 4.16D-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 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15095 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 0.34503 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11958742D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99052 0.00948 Iteration 1 RMS(Cart)= 0.00102787 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06017 R4 2.85511 -0.00074 -0.00004 -0.00244 -0.00247 2.85264 R5 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R7 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85510 -0.00073 -0.00004 -0.00242 -0.00245 2.85265 R9 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R10 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R12 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 R13 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R14 2.06068 -0.00022 -0.00001 -0.00052 -0.00053 2.06015 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85515 -0.00075 -0.00004 -0.00248 -0.00252 2.85263 A1 1.92135 -0.00005 0.00008 -0.00070 -0.00063 1.92072 A2 1.92137 -0.00006 0.00008 -0.00073 -0.00066 1.92071 A3 1.89976 0.00006 -0.00008 0.00075 0.00067 1.90043 A4 1.92137 -0.00006 0.00008 -0.00073 -0.00065 1.92072 A5 1.89980 0.00005 -0.00008 0.00068 0.00061 1.90040 A6 1.89977 0.00007 -0.00008 0.00078 0.00070 1.90047 A7 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A8 1.92135 -0.00005 0.00008 -0.00071 -0.00064 1.92072 A9 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A10 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92074 A11 1.89978 0.00006 -0.00008 0.00076 0.00068 1.90046 A12 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A13 1.92133 -0.00005 0.00008 -0.00069 -0.00061 1.92072 A14 1.92136 -0.00005 0.00008 -0.00068 -0.00060 1.92076 A15 1.89977 0.00006 -0.00008 0.00073 0.00065 1.90042 A16 1.92136 -0.00006 0.00008 -0.00077 -0.00069 1.92067 A17 1.89984 0.00006 -0.00008 0.00071 0.00063 1.90047 A18 1.89976 0.00006 -0.00008 0.00075 0.00067 1.90043 A19 1.92134 -0.00005 0.00008 -0.00070 -0.00062 1.92072 A20 1.92135 -0.00005 0.00008 -0.00068 -0.00060 1.92075 A21 1.89977 0.00006 -0.00008 0.00074 0.00066 1.90043 A22 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A23 1.89981 0.00005 -0.00008 0.00070 0.00062 1.90043 A24 1.89980 0.00005 -0.00008 0.00069 0.00061 1.90041 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A27 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A28 1.91069 -0.00001 0.00000 -0.00008 -0.00008 1.91061 A29 1.91061 0.00000 0.00000 0.00002 0.00002 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -3.14094 0.00000 -0.00002 -0.00117 -0.00119 3.14105 D2 -1.04649 0.00000 -0.00002 -0.00125 -0.00128 -1.04777 D3 1.04788 0.00000 -0.00002 -0.00122 -0.00124 1.04664 D4 -1.04656 0.00000 -0.00002 -0.00117 -0.00119 -1.04775 D5 1.04789 -0.00001 -0.00002 -0.00126 -0.00128 1.04661 D6 -3.14093 0.00000 -0.00002 -0.00122 -0.00124 3.14102 D7 1.04785 0.00000 -0.00002 -0.00118 -0.00121 1.04665 D8 -3.14088 -0.00001 -0.00002 -0.00127 -0.00129 3.14101 D9 -1.04651 0.00000 -0.00002 -0.00123 -0.00126 -1.04777 D10 1.04691 0.00000 0.00000 0.00034 0.00034 1.04725 D11 -1.04750 0.00000 0.00000 0.00037 0.00037 -1.04713 D12 3.14128 0.00000 0.00000 0.00040 0.00040 -3.14150 D13 3.14130 0.00000 0.00000 0.00035 0.00035 -3.14154 D14 1.04689 0.00000 0.00000 0.00038 0.00038 1.04727 D15 -1.04752 0.00000 0.00000 0.00041 0.00041 -1.04711 D16 -1.04749 0.00000 0.00000 0.00038 0.00038 -1.04711 D17 3.14129 0.00000 0.00000 0.00041 0.00040 -3.14149 D18 1.04688 0.00000 0.00000 0.00044 0.00044 1.04732 D19 1.04680 0.00000 0.00000 0.00064 0.00064 1.04744 D20 3.14123 0.00000 0.00000 0.00059 0.00059 -3.14137 D21 -1.04756 0.00000 0.00000 0.00057 0.00057 -1.04699 D22 3.14119 0.00000 0.00000 0.00065 0.00065 -3.14134 D23 -1.04757 0.00000 0.00000 0.00061 0.00061 -1.04696 D24 1.04683 0.00000 0.00000 0.00059 0.00059 1.04742 D25 -1.04757 0.00000 0.00000 0.00058 0.00058 -1.04699 D26 1.04685 0.00000 0.00000 0.00053 0.00054 1.04739 D27 3.14125 0.00000 0.00000 0.00052 0.00052 -3.14142 D28 1.04657 0.00000 0.00000 0.00086 0.00086 1.04743 D29 -1.04781 0.00000 0.00000 0.00083 0.00083 -1.04698 D30 3.14093 0.00001 0.00000 0.00091 0.00091 -3.14135 D31 3.14095 0.00000 0.00000 0.00087 0.00087 -3.14136 D32 1.04657 0.00000 0.00000 0.00084 0.00084 1.04741 D33 -1.04787 0.00001 0.00000 0.00092 0.00092 -1.04695 D34 -1.04782 0.00000 0.00000 0.00083 0.00084 -1.04698 D35 3.14099 0.00000 0.00000 0.00080 0.00081 -3.14139 D36 1.04654 0.00000 0.00000 0.00088 0.00089 1.04743 Item Value Threshold Converged? Maximum Force 0.000751 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002530 0.000060 NO RMS Displacement 0.001028 0.000040 NO Predicted change in Energy=-4.801949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021383 0.531271 1.232551 2 1 0 -0.389457 1.557397 1.222611 3 1 0 -0.390574 0.010319 2.116190 4 1 0 1.068754 0.525144 1.223294 5 6 0 -0.021512 -1.603580 0.000038 6 1 0 -0.390273 -2.108159 0.893308 7 1 0 -0.390072 -2.108197 -0.893290 8 1 0 1.068623 -1.592533 0.000176 9 6 0 -2.034130 -0.180216 -0.000051 10 1 0 -2.386950 0.851307 -0.000315 11 1 0 -2.387067 -0.696163 -0.893220 12 1 0 -2.387084 -0.695753 0.893351 13 6 0 -0.021313 0.531223 -1.232559 14 1 0 1.068816 0.525377 -1.223026 15 1 0 -0.390148 0.010055 -2.116216 16 1 0 -0.389688 1.557243 -1.222835 17 7 0 -0.524573 -0.180311 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090188 1.786599 0.000000 4 H 1.090194 1.786597 1.786602 0.000000 5 C 2.465092 3.409083 2.686815 2.686354 0.000000 6 H 2.686589 3.680318 2.446096 3.028520 1.090191 7 H 3.409095 4.232449 3.680364 3.680025 1.090189 8 H 2.686523 3.680000 3.029175 2.445520 1.090190 9 C 2.465091 2.686848 2.686272 3.409105 2.465076 10 H 2.686687 2.446240 3.028592 3.680420 3.409071 11 H 3.409099 3.680451 3.679898 4.232484 2.686479 12 H 2.686483 3.029128 2.445389 3.679983 2.686650 13 C 2.465110 2.686340 3.409078 2.686912 2.465092 14 H 2.686714 3.028658 3.680417 2.446320 2.686477 15 H 3.409091 3.679951 4.232406 3.680494 2.686679 16 H 2.686483 2.445446 3.679954 3.029163 3.409072 17 N 1.509552 2.129009 2.128986 2.129042 1.509558 6 7 8 9 10 6 H 0.000000 7 H 1.786599 0.000000 8 H 1.786598 1.786612 0.000000 9 C 2.686507 2.686618 3.409064 0.000000 10 H 3.680179 3.680162 4.232415 1.090193 0.000000 11 H 3.028630 2.445778 3.680139 1.090191 1.786601 12 H 2.445842 3.029050 3.680202 1.090194 1.786627 13 C 3.409073 2.686564 2.686622 2.465087 2.686469 14 H 3.680126 3.028661 2.445765 3.409077 3.680159 15 H 3.680226 2.445923 3.029095 2.686454 3.028524 16 H 4.232403 3.680224 3.680151 2.686663 2.445804 17 N 2.129001 2.129035 2.129000 1.509557 2.129010 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.686712 3.409082 0.000000 14 H 3.680225 4.232429 1.090186 0.000000 15 H 2.445843 3.680137 1.090187 1.786595 0.000000 16 H 3.029193 3.680194 1.090188 1.786612 1.786595 17 N 2.129041 2.129017 1.509549 2.129005 2.129003 16 17 16 H 0.000000 17 N 2.128990 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 -1.356692 0.611403 -0.253661 2 1 0 -1.302262 1.232437 -1.148013 3 1 0 -2.082933 -0.188771 -0.397908 4 1 0 -1.636372 1.219298 0.607016 5 6 0 -0.060285 -0.862852 1.237170 6 1 0 -0.796754 -1.651514 1.081793 7 1 0 0.923465 -1.299187 1.411408 8 1 0 -0.349893 -0.242996 2.085946 9 6 0 0.400100 -0.845972 -1.184474 10 1 0 0.440894 -0.213955 -2.071835 11 1 0 1.380138 -1.282695 -0.991300 12 1 0 -0.340122 -1.634614 -1.320986 13 6 0 1.016884 1.097422 0.200969 14 1 0 0.719099 1.701835 1.058009 15 1 0 1.992244 0.645713 0.383005 16 1 0 1.052465 1.714325 -0.697182 17 7 0 -0.000001 0.000018 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168217 4.6167910 4.6167657 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 213.0768170737 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.621876 0.428907 0.596279 0.271587 Ang= 103.09 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) = -214.181272960 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 -0.000023270 -0.000029260 -0.000052648 2 1 0.000005492 -0.000017432 0.000005743 3 1 0.000012601 0.000013609 -0.000009504 4 1 -0.000020116 0.000004168 0.000001172 5 6 -0.000018965 0.000069861 0.000005119 6 1 0.000008418 -0.000001840 -0.000015881 7 1 0.000008395 0.000003783 0.000015830 8 1 -0.000020190 -0.000007995 -0.000002308 9 6 0.000054705 0.000001902 0.000006008 10 1 0.000000002 -0.000020976 0.000002716 11 1 0.000006526 0.000014081 0.000013477 12 1 0.000008002 0.000014522 -0.000019009 13 6 -0.000016350 -0.000030669 0.000053932 14 1 -0.000020032 0.000004096 -0.000001558 15 1 0.000010481 0.000008368 0.000011291 16 1 0.000008299 -0.000015139 -0.000008978 17 7 -0.000003998 -0.000011078 -0.000005401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069861 RMS 0.000020641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069234 RMS 0.000017110 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= -5.83D-06 DEPred=-4.80D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 8.4853D-01 2.3740D-02 Trust test= 1.21D+00 RLast= 7.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14355 0.14384 0.14635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.28519 Eigenvalues --- 0.28519 0.28519 0.32934 0.36897 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.79458839D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09397 -0.09353 -0.00044 Iteration 1 RMS(Cart)= 0.00050655 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R4 2.85264 -0.00007 -0.00023 -0.00003 -0.00026 2.85238 R5 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 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 2.85265 -0.00007 -0.00023 -0.00004 -0.00026 2.85239 R9 2.06017 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R11 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R12 2.85265 -0.00007 -0.00023 -0.00004 -0.00027 2.85238 R13 2.06015 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R14 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85263 -0.00007 -0.00023 -0.00002 -0.00026 2.85238 A1 1.92072 -0.00001 -0.00006 -0.00001 -0.00008 1.92065 A2 1.92071 0.00000 -0.00007 0.00000 -0.00007 1.92065 A3 1.90043 0.00000 0.00007 -0.00001 0.00006 1.90049 A4 1.92072 -0.00001 -0.00006 -0.00001 -0.00007 1.92065 A5 1.90040 0.00001 0.00006 0.00006 0.00012 1.90052 A6 1.90047 0.00000 0.00007 -0.00003 0.00004 1.90051 A7 1.92072 -0.00001 -0.00006 -0.00003 -0.00009 1.92063 A8 1.92072 -0.00001 -0.00006 0.00000 -0.00006 1.92065 A9 1.90041 0.00001 0.00006 0.00007 0.00013 1.90054 A10 1.92074 -0.00001 -0.00006 -0.00004 -0.00010 1.92064 A11 1.90046 0.00000 0.00007 -0.00003 0.00004 1.90050 A12 1.90041 0.00001 0.00006 0.00003 0.00009 1.90051 A13 1.92072 0.00000 -0.00006 0.00000 -0.00006 1.92066 A14 1.92076 -0.00001 -0.00006 -0.00002 -0.00008 1.92068 A15 1.90042 0.00001 0.00006 0.00003 0.00009 1.90051 A16 1.92067 0.00000 -0.00007 0.00007 0.00000 1.92067 A17 1.90047 0.00000 0.00006 -0.00003 0.00003 1.90050 A18 1.90043 0.00000 0.00007 -0.00004 0.00002 1.90046 A19 1.92072 0.00000 -0.00006 -0.00001 -0.00007 1.92065 A20 1.92075 -0.00001 -0.00006 -0.00002 -0.00008 1.92067 A21 1.90043 0.00000 0.00007 -0.00003 0.00004 1.90047 A22 1.92072 -0.00001 -0.00006 0.00000 -0.00006 1.92066 A23 1.90043 0.00000 0.00006 -0.00001 0.00006 1.90049 A24 1.90041 0.00001 0.00006 0.00006 0.00012 1.90053 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00002 1.91061 A27 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A28 1.91061 0.00000 -0.00001 0.00004 0.00003 1.91064 A29 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A30 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 D1 3.14105 0.00000 -0.00011 0.00101 0.00090 -3.14124 D2 -1.04777 0.00000 -0.00012 0.00106 0.00094 -1.04683 D3 1.04664 0.00000 -0.00012 0.00106 0.00094 1.04758 D4 -1.04775 0.00000 -0.00011 0.00102 0.00091 -1.04684 D5 1.04661 0.00000 -0.00012 0.00107 0.00095 1.04756 D6 3.14102 0.00000 -0.00012 0.00107 0.00096 -3.14121 D7 1.04665 0.00000 -0.00011 0.00103 0.00092 1.04756 D8 3.14101 0.00000 -0.00012 0.00108 0.00096 -3.14122 D9 -1.04777 0.00000 -0.00012 0.00108 0.00096 -1.04680 D10 1.04725 0.00000 0.00003 -0.00005 -0.00002 1.04724 D11 -1.04713 0.00000 0.00003 -0.00006 -0.00002 -1.04715 D12 -3.14150 0.00000 0.00004 -0.00009 -0.00006 -3.14156 D13 -3.14154 0.00000 0.00003 -0.00006 -0.00003 -3.14156 D14 1.04727 0.00000 0.00004 -0.00007 -0.00003 1.04724 D15 -1.04711 0.00000 0.00004 -0.00011 -0.00007 -1.04718 D16 -1.04711 0.00000 0.00004 -0.00011 -0.00007 -1.04718 D17 -3.14149 0.00000 0.00004 -0.00012 -0.00008 -3.14157 D18 1.04732 0.00000 0.00004 -0.00015 -0.00011 1.04720 D19 1.04744 0.00000 0.00006 -0.00067 -0.00061 1.04683 D20 -3.14137 0.00000 0.00006 -0.00063 -0.00058 3.14124 D21 -1.04699 0.00000 0.00005 -0.00064 -0.00058 -1.04757 D22 -3.14134 0.00000 0.00006 -0.00068 -0.00062 3.14123 D23 -1.04696 0.00000 0.00006 -0.00064 -0.00058 -1.04754 D24 1.04742 0.00000 0.00006 -0.00064 -0.00059 1.04683 D25 -1.04699 0.00000 0.00005 -0.00064 -0.00059 -1.04758 D26 1.04739 0.00000 0.00005 -0.00060 -0.00055 1.04684 D27 -3.14142 0.00000 0.00005 -0.00061 -0.00056 3.14121 D28 1.04743 0.00000 0.00008 -0.00092 -0.00084 1.04659 D29 -1.04698 0.00000 0.00008 -0.00091 -0.00083 -1.04781 D30 -3.14135 0.00000 0.00009 -0.00095 -0.00087 3.14097 D31 -3.14136 0.00000 0.00008 -0.00095 -0.00087 3.14096 D32 1.04741 0.00000 0.00008 -0.00094 -0.00086 1.04655 D33 -1.04695 0.00000 0.00009 -0.00098 -0.00090 -1.04785 D34 -1.04698 0.00000 0.00008 -0.00092 -0.00084 -1.04782 D35 -3.14139 0.00000 0.00008 -0.00091 -0.00083 3.14096 D36 1.04743 0.00000 0.00008 -0.00095 -0.00087 1.04656 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001496 0.000060 NO RMS Displacement 0.000507 0.000040 NO Predicted change in Energy=-6.708897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021395 0.531221 1.232406 2 1 0 -0.390105 1.557094 1.222934 3 1 0 -0.389786 0.009899 2.116129 4 1 0 1.068713 0.525850 1.222707 5 6 0 -0.021709 -1.603504 0.000087 6 1 0 -0.390418 -2.108126 0.893327 7 1 0 -0.390318 -2.108150 -0.893174 8 1 0 1.068398 -1.592655 0.000139 9 6 0 -2.034012 -0.180042 -0.000035 10 1 0 -2.386790 0.851464 0.000268 11 1 0 -2.387040 -0.695435 -0.893452 12 1 0 -2.387038 -0.695980 0.893063 13 6 0 -0.021260 0.531033 -1.232455 14 1 0 1.068839 0.525831 -1.222489 15 1 0 -0.389357 0.009401 -2.116117 16 1 0 -0.390155 1.556845 -1.223337 17 7 0 -0.524598 -0.180323 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786508 0.000000 4 H 1.090164 1.786509 1.786512 0.000000 5 C 2.464885 3.408878 2.686295 2.686627 0.000000 6 H 2.686504 3.680011 2.445665 3.029089 1.090169 7 H 3.408882 4.232248 3.679951 3.680174 1.090164 8 H 2.686444 3.680133 3.028514 2.445963 1.090161 9 C 2.464839 2.686210 2.686579 3.408854 2.464875 10 H 2.686226 2.445317 3.028716 3.679793 3.408882 11 H 3.408846 3.679772 3.680230 4.232244 2.686595 12 H 2.686530 3.028679 2.446052 3.680183 2.686222 13 C 2.464861 2.686593 3.408871 2.686240 2.464834 14 H 2.686103 3.028550 3.679693 2.445196 2.686643 15 H 3.408856 3.680301 4.232246 3.679732 2.686065 16 H 2.686739 2.446271 3.680363 3.028924 3.408860 17 N 1.509413 2.128912 2.128932 2.128926 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786502 0.000000 8 H 1.786517 1.786504 0.000000 9 C 2.686449 2.686453 3.408875 0.000000 10 H 3.679977 3.680143 4.232262 1.090164 0.000000 11 H 3.028989 2.445948 3.680158 1.090162 1.786514 12 H 2.445537 3.028491 3.679861 1.090157 1.786524 13 C 3.408869 2.686373 2.686390 2.464885 2.686636 14 H 3.680196 3.029099 2.445977 3.408862 3.680019 15 H 3.679766 2.445324 3.028229 2.686743 3.029504 16 H 4.232291 3.679837 3.680166 2.686171 2.445674 17 N 2.128958 2.128923 2.128925 1.509414 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686273 3.408855 0.000000 14 H 3.680062 4.232194 1.090157 0.000000 15 H 2.445903 3.680143 1.090162 1.786507 0.000000 16 H 3.028059 3.679934 1.090164 1.786521 1.786517 17 N 2.128917 2.128883 1.509412 2.128891 2.128906 16 17 16 H 0.000000 17 N 2.128940 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 -0.901846 0.792226 0.915085 2 1 0 -1.636711 1.325292 0.311539 3 1 0 -1.404960 0.105466 1.596033 4 1 0 -0.296534 1.501699 1.479624 5 6 0 1.023257 -0.744375 0.822911 6 1 0 0.504988 -1.419318 1.504320 7 1 0 1.668968 -1.312767 0.153252 8 1 0 1.613688 -0.023252 1.388441 9 6 0 -0.825612 -0.986964 -0.789058 10 1 0 -1.561094 -0.439813 -1.379100 11 1 0 -0.165627 -1.553262 -1.446462 12 1 0 -1.329261 -1.660175 -0.095107 13 6 0 0.704195 0.939116 -0.948942 14 1 0 1.296601 1.647538 -0.369602 15 1 0 1.352864 0.357677 -1.604389 16 1 0 -0.042851 1.470907 -1.538501 17 7 0 -0.000005 -0.000002 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175837 4.6174788 4.6174202 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 213.0912696166 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865716 0.072300 -0.492941 0.048152 Ang= 60.07 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) = -214.181274177 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 0.000006886 0.000004287 0.000002118 2 1 0.000001673 -0.000000665 0.000007290 3 1 -0.000001684 -0.000000633 0.000003679 4 1 0.000002444 -0.000004639 -0.000005106 5 6 -0.000001232 -0.000008472 0.000008140 6 1 0.000003087 0.000005380 -0.000005397 7 1 -0.000004041 0.000000171 -0.000001677 8 1 0.000004504 0.000001763 -0.000007522 9 6 -0.000001626 -0.000009379 -0.000004213 10 1 0.000000837 -0.000001672 0.000002910 11 1 0.000004136 0.000004500 -0.000000185 12 1 -0.000000138 0.000000192 0.000009032 13 6 -0.000000429 0.000002428 0.000000884 14 1 0.000004705 0.000000858 -0.000003327 15 1 -0.000008594 0.000008488 -0.000006874 16 1 -0.000003290 0.000000418 0.000006046 17 7 -0.000007239 -0.000003026 -0.000005798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009379 RMS 0.000004685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009077 RMS 0.000003775 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= -1.22D-06 DEPred=-6.71D-08 R= 1.81D+01 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 8.4853D-01 1.2749D-02 Trust test= 1.81D+01 RLast= 4.25D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00316 0.04723 Eigenvalues --- 0.04734 0.04740 0.05789 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05873 Eigenvalues --- 0.13382 0.14388 0.14777 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16710 0.28372 Eigenvalues --- 0.28519 0.28520 0.31817 0.36727 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.71186246D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.58852 0.45546 -0.04396 -0.00001 Iteration 1 RMS(Cart)= 0.00024677 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 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 2.85238 0.00001 0.00000 0.00000 0.00000 2.85238 R5 2.06012 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06010 0.00001 0.00001 0.00000 0.00000 2.06010 R12 2.85238 0.00000 0.00000 -0.00002 -0.00002 2.85236 R13 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00001 0.00000 0.00000 0.00000 2.85237 A1 1.92065 -0.00001 0.00000 -0.00003 -0.00003 1.92062 A2 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A3 1.90049 0.00001 0.00000 0.00003 0.00003 1.90052 A4 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A5 1.90052 0.00000 -0.00002 0.00003 0.00001 1.90053 A6 1.90051 -0.00001 0.00002 -0.00004 -0.00003 1.90049 A7 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92062 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90054 -0.00001 -0.00003 0.00001 -0.00002 1.90053 A10 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A11 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A12 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A13 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92064 A14 1.92068 0.00000 0.00001 -0.00001 -0.00001 1.92067 A15 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A16 1.92067 0.00001 -0.00003 0.00006 0.00003 1.92070 A17 1.90050 -0.00001 0.00001 -0.00004 -0.00003 1.90047 A18 1.90046 0.00000 0.00002 -0.00001 0.00001 1.90047 A19 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A20 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92067 A21 1.90047 0.00000 0.00001 0.00000 0.00002 1.90049 A22 1.92066 0.00000 0.00000 -0.00002 -0.00003 1.92063 A23 1.90049 0.00001 0.00000 0.00003 0.00004 1.90053 A24 1.90053 -0.00001 -0.00002 -0.00001 -0.00004 1.90049 A25 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 A26 1.91061 0.00001 0.00001 0.00001 0.00002 1.91063 A27 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91062 A28 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91064 A29 1.91060 0.00001 0.00002 0.00002 0.00003 1.91063 A30 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 D1 -3.14124 0.00000 -0.00042 0.00029 -0.00013 -3.14137 D2 -1.04683 0.00000 -0.00044 0.00030 -0.00014 -1.04698 D3 1.04758 0.00000 -0.00044 0.00029 -0.00015 1.04743 D4 -1.04684 0.00000 -0.00043 0.00028 -0.00014 -1.04699 D5 1.04756 0.00000 -0.00045 0.00029 -0.00015 1.04741 D6 -3.14121 0.00000 -0.00045 0.00029 -0.00016 -3.14137 D7 1.04756 0.00000 -0.00043 0.00029 -0.00014 1.04742 D8 -3.14122 0.00000 -0.00045 0.00030 -0.00015 -3.14137 D9 -1.04680 0.00000 -0.00045 0.00029 -0.00016 -1.04697 D10 1.04724 0.00000 0.00002 -0.00046 -0.00044 1.04679 D11 -1.04715 0.00000 0.00002 -0.00047 -0.00045 -1.04760 D12 -3.14156 0.00000 0.00004 -0.00050 -0.00045 3.14117 D13 -3.14156 0.00000 0.00003 -0.00048 -0.00045 3.14117 D14 1.04724 0.00000 0.00003 -0.00049 -0.00046 1.04678 D15 -1.04718 0.00000 0.00005 -0.00051 -0.00046 -1.04764 D16 -1.04718 0.00000 0.00005 -0.00049 -0.00045 -1.04763 D17 -3.14157 0.00000 0.00005 -0.00050 -0.00045 3.14117 D18 1.04720 0.00000 0.00007 -0.00052 -0.00046 1.04675 D19 1.04683 0.00000 0.00028 -0.00021 0.00007 1.04689 D20 3.14124 0.00000 0.00026 -0.00021 0.00005 3.14129 D21 -1.04757 0.00000 0.00027 -0.00018 0.00008 -1.04749 D22 3.14123 0.00000 0.00028 -0.00025 0.00004 3.14127 D23 -1.04754 0.00000 0.00027 -0.00025 0.00002 -1.04752 D24 1.04683 0.00000 0.00027 -0.00022 0.00005 1.04688 D25 -1.04758 0.00000 0.00027 -0.00020 0.00007 -1.04751 D26 1.04684 0.00000 0.00025 -0.00020 0.00005 1.04689 D27 3.14121 0.00000 0.00025 -0.00017 0.00008 3.14130 D28 1.04659 0.00000 0.00038 0.00009 0.00047 1.04706 D29 -1.04781 0.00000 0.00038 0.00011 0.00048 -1.04733 D30 3.14097 0.00000 0.00040 0.00008 0.00048 3.14145 D31 3.14096 0.00000 0.00040 0.00012 0.00051 3.14147 D32 1.04655 0.00001 0.00039 0.00014 0.00053 1.04708 D33 -1.04785 0.00001 0.00041 0.00011 0.00052 -1.04733 D34 -1.04782 0.00000 0.00038 0.00010 0.00049 -1.04734 D35 3.14096 0.00000 0.00038 0.00012 0.00050 3.14146 D36 1.04656 0.00000 0.00040 0.00010 0.00049 1.04705 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000740 0.000060 NO RMS Displacement 0.000247 0.000040 NO Predicted change in Energy=-1.348018D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021465 0.531225 1.232421 2 1 0 -0.390072 1.557133 1.222895 3 1 0 -0.389992 0.009984 2.116136 4 1 0 1.068642 0.525741 1.222814 5 6 0 -0.021663 -1.603489 0.000124 6 1 0 -0.390026 -2.107963 0.893584 7 1 0 -0.390592 -2.108300 -0.892911 8 1 0 1.068446 -1.592604 -0.000236 9 6 0 -2.034004 -0.180118 -0.000117 10 1 0 -2.386822 0.851371 0.000102 11 1 0 -2.386936 -0.695559 -0.893541 12 1 0 -2.387067 -0.696011 0.892994 13 6 0 -0.021245 0.531069 -1.232427 14 1 0 1.068858 0.525503 -1.222676 15 1 0 -0.389699 0.009772 -2.116140 16 1 0 -0.389793 1.557002 -1.223018 17 7 0 -0.524601 -0.180332 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090163 1.786491 0.000000 4 H 1.090163 1.786510 1.786516 0.000000 5 C 2.464865 3.408875 2.686348 2.686514 0.000000 6 H 2.686254 3.679861 2.445472 3.028614 1.090163 7 H 3.408868 4.232261 3.679876 3.680194 1.090163 8 H 2.686633 3.680241 3.028920 2.446066 1.090163 9 C 2.464847 2.686319 2.686530 3.408843 2.464854 10 H 2.686265 2.445472 3.028673 3.679850 3.408859 11 H 3.408837 3.679863 3.680181 4.232205 2.686539 12 H 2.686520 3.028775 2.445979 3.680133 2.686237 13 C 2.464847 2.686530 3.408867 2.686278 2.464857 14 H 2.686324 3.028787 3.679900 2.445490 2.686463 15 H 3.408866 3.680147 4.232276 3.679891 2.686380 16 H 2.686459 2.445913 3.680110 3.028635 3.408856 17 N 1.509415 2.128936 2.128942 2.128909 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 H 1.786519 1.786505 0.000000 9 C 2.686624 2.686218 3.408858 0.000000 10 H 3.680103 3.679954 4.232244 1.090161 0.000000 11 H 3.029249 2.445655 3.679993 1.090159 1.786502 12 H 2.445768 3.028189 3.679987 1.090159 1.786518 13 C 3.408872 2.686626 2.686207 2.464868 2.686573 14 H 3.679951 3.029135 2.445554 3.408856 3.680095 15 H 3.680114 2.445920 3.028341 2.686513 3.029071 16 H 4.232254 3.680137 3.679901 2.686355 2.445826 17 N 2.128938 2.128920 2.128923 1.509403 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786535 0.000000 13 C 2.686253 3.408849 0.000000 14 H 3.679923 4.232206 1.090161 0.000000 15 H 2.445649 3.680013 1.090165 1.786518 0.000000 16 H 3.028394 3.680038 1.090162 1.786520 1.786501 17 N 2.128886 2.128885 1.509411 2.128905 2.128935 16 17 16 H 0.000000 17 N 2.128911 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 -1.063593 -0.298564 1.028562 2 1 0 -2.042131 -0.240489 0.551550 3 1 0 -0.899981 -1.300902 1.424802 4 1 0 -0.994815 0.436258 1.830910 5 6 0 1.361493 -0.077245 0.647068 6 1 0 1.506043 -1.081258 1.046466 7 1 0 2.121835 0.139324 -0.103553 8 1 0 1.411744 0.656018 1.452210 9 6 0 -0.083690 -1.010443 -1.118178 10 1 0 -1.069942 -0.946835 -1.578299 11 1 0 0.687634 -0.785989 -1.855149 12 1 0 0.072529 -2.007294 -0.705468 13 6 0 -0.214213 1.386247 -0.557451 14 1 0 -0.152028 2.107811 0.257367 15 1 0 0.558395 1.591969 -1.298542 16 1 0 -1.199294 1.431427 -1.022238 17 7 0 0.000004 -0.000003 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175395 4.6175276 4.6174828 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 213.0917221415 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921292 -0.157952 -0.013527 -0.355089 Ang= -45.77 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) = -214.181273900 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.000011939 0.000006163 0.000004220 2 1 -0.000003446 -0.000000417 -0.000005026 3 1 -0.000001015 -0.000002685 0.000000602 4 1 -0.000000691 -0.000003189 0.000001969 5 6 -0.000004688 -0.000003871 -0.000003407 6 1 -0.000000491 0.000001557 0.000000432 7 1 0.000002181 0.000001603 -0.000003687 8 1 0.000002970 0.000000286 0.000004464 9 6 -0.000003053 0.000003100 -0.000004495 10 1 -0.000003159 0.000003851 -0.000000794 11 1 -0.000002941 -0.000002707 0.000002019 12 1 -0.000001902 -0.000001553 0.000002265 13 6 -0.000002933 0.000003342 -0.000007671 14 1 0.000000896 0.000002436 -0.000001128 15 1 0.000001035 -0.000001732 0.000000186 16 1 0.000000008 0.000002948 0.000000029 17 7 0.000005290 -0.000009131 0.000010023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011939 RMS 0.000003878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011055 RMS 0.000002596 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= 2.78D-07 DEPred=-1.35D-08 R=-2.06D+01 Trust test=-2.06D+01 RLast= 2.08D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00242 0.00582 0.04702 Eigenvalues --- 0.04735 0.04774 0.05775 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05829 0.06041 Eigenvalues --- 0.13365 0.14406 0.14754 0.15855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16112 0.17894 0.28253 Eigenvalues --- 0.28519 0.29114 0.32203 0.36676 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37462 0.37535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50745814D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.41639 0.32962 0.27485 -0.02085 -0.00001 Iteration 1 RMS(Cart)= 0.00013904 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 0.00001 0.00000 0.00002 2.85240 R5 2.06011 0.00000 0.00001 -0.00001 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 0.00001 2.06011 R8 2.85238 0.00000 0.00002 -0.00001 0.00001 2.85239 R9 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00000 2.06010 R11 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85236 0.00001 0.00003 0.00000 0.00003 2.85238 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 2.85237 0.00001 0.00001 0.00001 0.00002 2.85240 A1 1.92062 0.00000 0.00002 -0.00001 0.00001 1.92063 A2 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A3 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90050 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A6 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A7 1.92062 0.00000 0.00001 0.00000 0.00002 1.92064 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A10 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A13 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A14 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92070 0.00000 -0.00003 0.00002 -0.00001 1.92069 A17 1.90047 0.00000 0.00002 -0.00001 0.00001 1.90048 A18 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A21 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A22 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A23 1.90053 0.00000 -0.00002 0.00002 -0.00001 1.90052 A24 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A25 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A26 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A27 1.91062 0.00000 0.00002 -0.00002 0.00000 1.91062 A28 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A29 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A30 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 -3.14137 0.00000 -0.00017 0.00005 -0.00013 -3.14150 D2 -1.04698 0.00000 -0.00018 0.00006 -0.00012 -1.04710 D3 1.04743 0.00000 -0.00018 0.00004 -0.00014 1.04729 D4 -1.04699 0.00000 -0.00017 0.00004 -0.00014 -1.04712 D5 1.04741 0.00000 -0.00018 0.00005 -0.00013 1.04728 D6 -3.14137 0.00000 -0.00017 0.00003 -0.00015 -3.14152 D7 1.04742 0.00000 -0.00017 0.00003 -0.00014 1.04728 D8 -3.14137 0.00000 -0.00018 0.00005 -0.00013 -3.14150 D9 -1.04697 0.00000 -0.00018 0.00003 -0.00015 -1.04712 D10 1.04679 0.00000 0.00027 0.00004 0.00031 1.04710 D11 -1.04760 0.00000 0.00027 0.00003 0.00030 -1.04729 D12 3.14117 0.00000 0.00029 0.00002 0.00031 3.14148 D13 3.14117 0.00000 0.00028 0.00004 0.00032 3.14149 D14 1.04678 0.00000 0.00028 0.00003 0.00031 1.04709 D15 -1.04764 0.00000 0.00030 0.00003 0.00032 -1.04732 D16 -1.04763 0.00000 0.00029 0.00004 0.00032 -1.04731 D17 3.14117 0.00000 0.00029 0.00002 0.00032 3.14148 D18 1.04675 0.00000 0.00030 0.00002 0.00033 1.04707 D19 1.04689 0.00000 0.00013 0.00004 0.00017 1.04706 D20 3.14129 0.00000 0.00013 0.00004 0.00017 3.14146 D21 -1.04749 0.00000 0.00011 0.00006 0.00017 -1.04732 D22 3.14127 0.00000 0.00015 0.00003 0.00018 3.14144 D23 -1.04752 0.00000 0.00015 0.00003 0.00018 -1.04734 D24 1.04688 0.00000 0.00013 0.00005 0.00018 1.04706 D25 -1.04751 0.00000 0.00012 0.00004 0.00016 -1.04734 D26 1.04689 0.00000 0.00012 0.00005 0.00017 1.04706 D27 3.14130 0.00000 0.00010 0.00007 0.00017 3.14147 D28 1.04706 0.00000 -0.00004 -0.00002 -0.00006 1.04700 D29 -1.04733 0.00000 -0.00005 -0.00001 -0.00006 -1.04739 D30 3.14145 0.00000 -0.00004 -0.00002 -0.00006 3.14139 D31 3.14147 0.00000 -0.00006 0.00000 -0.00006 3.14141 D32 1.04708 0.00000 -0.00007 0.00001 -0.00006 1.04702 D33 -1.04733 0.00000 -0.00006 0.00000 -0.00006 -1.04739 D34 -1.04734 0.00000 -0.00005 0.00000 -0.00006 -1.04739 D35 3.14146 0.00000 -0.00006 0.00000 -0.00006 3.14140 D36 1.04705 0.00000 -0.00005 -0.00001 -0.00006 1.04699 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000518 0.000060 NO RMS Displacement 0.000139 0.000040 NO Predicted change in Energy=-4.060670D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021420 0.531215 1.232422 2 1 0 -0.389936 1.557157 1.222827 3 1 0 -0.390042 0.010037 2.116137 4 1 0 1.068687 0.525611 1.222858 5 6 0 -0.021652 -1.603498 0.000098 6 1 0 -0.390254 -2.108062 0.893410 7 1 0 -0.390342 -2.108205 -0.893097 8 1 0 1.068459 -1.592603 0.000038 9 6 0 -2.034011 -0.180122 -0.000077 10 1 0 -2.386833 0.851370 -0.000014 11 1 0 -2.386972 -0.695713 -0.893405 12 1 0 -2.387050 -0.695875 0.893128 13 6 0 -0.021283 0.531091 -1.232442 14 1 0 1.068822 0.525590 -1.222702 15 1 0 -0.389717 0.009762 -2.116147 16 1 0 -0.389891 1.557004 -1.223032 17 7 0 -0.524595 -0.180336 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090166 1.786501 0.000000 4 H 1.090164 1.786524 1.786520 0.000000 5 C 2.464877 3.408877 2.686415 2.686463 0.000000 6 H 2.686400 3.679993 2.445691 3.028741 1.090164 7 H 3.408881 4.232259 3.680005 3.680083 1.090164 8 H 2.686486 3.680098 3.028788 2.445837 1.090165 9 C 2.464868 2.686376 2.686477 3.408866 2.464871 10 H 2.686369 2.445624 3.028715 3.679967 3.408880 11 H 3.408860 3.679948 3.680102 4.232231 2.686477 12 H 2.686460 3.028749 2.445833 3.680063 2.686333 13 C 2.464864 2.686459 3.408880 2.686366 2.464878 14 H 2.686316 3.028649 3.679936 2.445560 2.686520 15 H 3.408881 3.680106 4.232284 3.679945 2.686369 16 H 2.686498 2.445859 3.680103 3.028795 3.408874 17 N 1.509423 2.128927 2.128942 2.128919 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786507 0.000000 8 H 1.786520 1.786515 0.000000 9 C 2.686487 2.686380 3.408875 0.000000 10 H 3.680051 3.680035 4.232263 1.090164 0.000000 11 H 3.028914 2.445745 3.680035 1.090160 1.786508 12 H 2.445703 3.028551 3.679982 1.090162 1.786525 13 C 3.408887 2.686492 2.686377 2.464878 2.686501 14 H 3.680075 3.028972 2.445779 3.408873 3.680034 15 H 3.680029 2.445739 3.028546 2.686543 3.028993 16 H 4.232261 3.680029 3.680042 2.686328 2.445705 17 N 2.128933 2.128924 2.128924 1.509416 2.128931 11 12 13 14 15 11 H 0.000000 12 H 1.786533 0.000000 13 C 2.686350 3.408863 0.000000 14 H 3.680017 4.232229 1.090162 0.000000 15 H 2.445776 3.680082 1.090166 1.786521 0.000000 16 H 3.028485 3.679979 1.090165 1.786521 1.786508 17 N 2.128903 2.128896 1.509424 2.128921 2.128943 16 17 16 H 0.000000 17 N 2.128920 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 -0.683863 -0.667289 1.168502 2 1 0 -1.687827 -0.965942 0.866312 3 1 0 -0.105853 -1.543685 1.462263 4 1 0 -0.737652 0.039642 1.996639 5 6 0 1.392556 0.419083 0.404369 6 1 0 1.954405 -0.465760 0.704095 7 1 0 1.877445 0.899378 -0.445724 8 1 0 1.322717 1.117636 1.238401 9 6 0 0.081438 -0.968164 -1.155151 10 1 0 -0.928493 -1.264507 -1.439191 11 1 0 0.576329 -0.476941 -1.993144 12 1 0 0.653604 -1.842184 -0.843431 13 6 0 -0.790134 1.216368 -0.417720 14 1 0 -0.843193 1.908539 0.422838 15 1 0 -0.288268 1.690702 -1.261283 16 1 0 -1.793243 0.903135 -0.707748 17 7 0 0.000007 0.000000 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174855 4.6174646 4.6174481 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 213.0906811504 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978865 -0.018396 -0.088544 -0.183427 Ang= -23.60 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) = -214.181273309 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 -0.000000807 -0.000002007 -0.000004967 2 1 -0.000000509 -0.000000796 -0.000002682 3 1 0.000002134 -0.000001946 0.000003024 4 1 0.000001999 0.000000018 0.000004226 5 6 0.000000578 -0.000003599 -0.000001086 6 1 0.000002131 0.000002584 -0.000000930 7 1 0.000001533 0.000000697 -0.000002303 8 1 -0.000002180 0.000000463 0.000000466 9 6 0.000002455 -0.000001843 0.000000401 10 1 -0.000001761 0.000000632 0.000004398 11 1 -0.000002684 -0.000002665 0.000000971 12 1 -0.000005006 0.000001094 -0.000000502 13 6 -0.000000303 0.000000438 0.000003735 14 1 -0.000000397 0.000001412 0.000000318 15 1 -0.000001510 -0.000000591 -0.000000631 16 1 0.000000938 0.000000510 -0.000000804 17 7 0.000003389 0.000005599 -0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000002293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006995 RMS 0.000001961 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= 5.91D-07 DEPred=-4.06D-09 R=-1.46D+02 Trust test=-1.46D+02 RLast= 1.17D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00230 0.00262 0.00445 0.04672 Eigenvalues --- 0.04737 0.04940 0.05668 0.05807 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05894 0.06018 Eigenvalues --- 0.13793 0.14414 0.14640 0.15477 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16682 0.19874 0.28386 Eigenvalues --- 0.28552 0.29455 0.32261 0.36560 0.37066 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37431 0.38950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.49799031D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.37482 0.19169 0.24367 0.20595 -0.01612 Iteration 1 RMS(Cart)= 0.00001807 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 0.00001 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 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 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85239 A1 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A2 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A3 1.90050 -0.00001 0.00000 -0.00001 -0.00001 1.90049 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90052 0.00000 -0.00001 0.00001 0.00001 1.90052 A6 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A7 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92067 0.00000 0.00001 -0.00002 -0.00002 1.92066 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92069 0.00000 -0.00002 0.00001 -0.00001 1.92068 A17 1.90048 0.00000 0.00001 -0.00001 0.00001 1.90049 A18 1.90047 0.00001 0.00000 0.00001 0.00001 1.90048 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92066 A21 1.90049 0.00000 -0.00001 0.00000 0.00000 1.90049 A22 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A23 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A24 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A25 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 A26 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A27 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A28 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A29 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A30 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 D1 -3.14150 0.00000 -0.00005 0.00002 -0.00003 -3.14153 D2 -1.04710 0.00000 -0.00006 0.00002 -0.00004 -1.04713 D3 1.04729 0.00000 -0.00005 0.00002 -0.00003 1.04726 D4 -1.04712 0.00000 -0.00004 0.00001 -0.00003 -1.04716 D5 1.04728 0.00000 -0.00005 0.00002 -0.00004 1.04724 D6 -3.14152 0.00000 -0.00004 0.00001 -0.00003 -3.14155 D7 1.04728 0.00000 -0.00004 0.00001 -0.00003 1.04725 D8 -3.14150 0.00000 -0.00005 0.00002 -0.00004 -3.14154 D9 -1.04712 0.00000 -0.00004 0.00001 -0.00003 -1.04714 D10 1.04710 0.00000 0.00001 0.00001 0.00002 1.04712 D11 -1.04729 0.00000 0.00002 0.00001 0.00003 -1.04727 D12 3.14148 0.00000 0.00002 0.00000 0.00002 3.14150 D13 3.14149 0.00000 0.00001 0.00002 0.00003 3.14152 D14 1.04709 0.00000 0.00002 0.00002 0.00004 1.04713 D15 -1.04732 0.00000 0.00002 0.00001 0.00003 -1.04729 D16 -1.04731 0.00000 0.00001 0.00002 0.00003 -1.04728 D17 3.14148 0.00000 0.00002 0.00002 0.00004 3.14152 D18 1.04707 0.00000 0.00002 0.00000 0.00003 1.04710 D19 1.04706 0.00000 -0.00001 -0.00001 -0.00001 1.04705 D20 3.14146 0.00000 -0.00001 -0.00001 -0.00002 3.14144 D21 -1.04732 0.00000 -0.00002 0.00001 -0.00002 -1.04733 D22 3.14144 0.00000 0.00000 -0.00001 0.00000 3.14144 D23 -1.04734 0.00000 0.00000 -0.00001 -0.00001 -1.04735 D24 1.04706 0.00000 -0.00001 0.00001 -0.00001 1.04706 D25 -1.04734 0.00000 -0.00001 0.00001 0.00000 -1.04734 D26 1.04706 0.00000 -0.00002 0.00001 -0.00001 1.04705 D27 3.14147 0.00000 -0.00003 0.00003 0.00000 3.14146 D28 1.04700 0.00000 0.00001 0.00000 0.00000 1.04700 D29 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D30 3.14139 0.00000 0.00001 -0.00001 0.00000 3.14139 D31 3.14141 0.00000 -0.00001 0.00001 0.00000 3.14141 D32 1.04702 0.00000 -0.00001 0.00002 0.00001 1.04703 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D34 -1.04739 0.00000 0.00000 0.00001 0.00000 -1.04739 D35 3.14140 0.00000 -0.00001 0.00002 0.00001 3.14141 D36 1.04699 0.00000 0.00000 0.00000 0.00000 1.04699 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-7.155816D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021418 0.531213 1.232417 2 1 0 -0.389914 1.557162 1.222796 3 1 0 -0.390061 0.010055 2.116137 4 1 0 1.068690 0.525589 1.222879 5 6 0 -0.021646 -1.603497 0.000093 6 1 0 -0.390264 -2.108062 0.893395 7 1 0 -0.390308 -2.108199 -0.893117 8 1 0 1.068463 -1.592592 0.000062 9 6 0 -2.034017 -0.180125 -0.000069 10 1 0 -2.386841 0.851367 0.000013 11 1 0 -2.386991 -0.695711 -0.893396 12 1 0 -2.387062 -0.695882 0.893132 13 6 0 -0.021284 0.531090 -1.232445 14 1 0 1.068821 0.525584 -1.222704 15 1 0 -0.389722 0.009761 -2.116149 16 1 0 -0.389884 1.557006 -1.223038 17 7 0 -0.524596 -0.180336 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090167 1.786504 0.000000 4 H 1.090165 1.786525 1.786516 0.000000 5 C 2.464874 3.408869 2.686433 2.686456 0.000000 6 H 2.686402 3.679997 2.445714 3.028733 1.090163 7 H 3.408880 4.232252 3.680028 3.680075 1.090165 8 H 2.686464 3.680068 3.028786 2.445807 1.090164 9 C 2.464868 2.686380 2.686463 3.408874 2.464877 10 H 2.686362 2.445621 3.028682 3.679976 3.408885 11 H 3.408864 3.679948 3.680098 4.232248 2.686494 12 H 2.686474 3.028776 2.445833 3.680074 2.686350 13 C 2.464861 2.686433 3.408881 2.686389 2.464875 14 H 2.686312 3.028619 3.679941 2.445583 2.686511 15 H 3.408878 3.680082 4.232285 3.679966 2.686365 16 H 2.686499 2.445834 3.680102 3.028823 3.408875 17 N 1.509422 2.128917 2.128946 2.128929 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786516 1.786514 0.000000 9 C 2.686474 2.686407 3.408878 0.000000 10 H 3.680037 3.680061 4.232265 1.090165 0.000000 11 H 3.028907 2.445785 3.680058 1.090161 1.786513 12 H 2.445702 3.028589 3.679989 1.090162 1.786516 13 C 3.408881 2.686479 2.686382 2.464888 2.686520 14 H 3.680068 3.028944 2.445778 3.408881 3.680051 15 H 3.680018 2.445723 3.028562 2.686551 3.029014 16 H 4.232259 3.680024 3.680044 2.686346 2.445735 17 N 2.128929 2.128928 2.128921 1.509421 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 C 2.686366 3.408877 0.000000 14 H 3.680033 4.232242 1.090163 0.000000 15 H 2.445791 3.680091 1.090167 1.786523 0.000000 16 H 3.028504 3.680000 1.090164 1.786519 1.786509 17 N 2.128913 2.128911 1.509422 2.128918 2.128940 16 17 16 H 0.000000 17 N 2.128923 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 0.163245 -0.733674 1.308970 2 1 0 0.464773 -1.760791 1.102656 3 1 0 0.927982 -0.231704 1.901985 4 1 0 -0.788489 -0.723221 1.840527 5 6 0 -0.417687 1.425014 0.270611 6 1 0 0.351547 1.910206 0.871712 7 1 0 -0.532690 1.945741 -0.680218 8 1 0 -1.364939 1.418754 0.810177 9 6 0 1.311356 -0.006630 -0.747440 10 1 0 1.603996 -1.039414 -0.937649 11 1 0 1.182812 0.525048 -1.690438 12 1 0 2.067162 0.489818 -0.138547 13 6 0 -1.056914 -0.684710 -0.832141 14 1 0 -1.999105 -0.674758 -0.283841 15 1 0 -1.167182 -0.147546 -1.774351 16 1 0 -0.745878 -1.712172 -1.021977 17 7 0 0.000001 0.000006 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174783 4.6174680 4.6174321 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 213.0905423409 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.725554 0.120370 0.128145 -0.665328 Ang= 86.97 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) = -214.181272810 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 -0.000006407 0.000000243 0.000006058 2 1 -0.000000913 -0.000000380 -0.000003778 3 1 -0.000000935 0.000000117 -0.000002592 4 1 -0.000000640 0.000003738 -0.000000488 5 6 0.000001469 -0.000001394 -0.000002472 6 1 0.000000874 0.000000571 -0.000000204 7 1 0.000001078 0.000002322 0.000004235 8 1 -0.000000048 -0.000000355 0.000000710 9 6 0.000005407 -0.000001425 -0.000002609 10 1 -0.000001693 -0.000004184 -0.000004675 11 1 -0.000007151 -0.000002275 -0.000000871 12 1 -0.000002744 -0.000000223 0.000000965 13 6 -0.000003332 0.000000766 0.000002064 14 1 0.000000263 0.000000948 -0.000000110 15 1 0.000002723 0.000000048 0.000001008 16 1 0.000001111 0.000002062 -0.000003066 17 7 0.000010937 -0.000000580 0.000005823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010937 RMS 0.000003105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010610 RMS 0.000002218 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= 4.98D-07 DEPred=-7.16D-10 R=-6.96D+02 Trust test=-6.96D+02 RLast= 1.42D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00231 0.00358 0.00744 0.04591 Eigenvalues --- 0.04759 0.05052 0.05616 0.05800 0.05823 Eigenvalues --- 0.05823 0.05823 0.05864 0.05980 0.07335 Eigenvalues --- 0.11519 0.14288 0.14721 0.15126 0.15847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16393 0.18134 0.27047 0.27822 Eigenvalues --- 0.28735 0.30133 0.31954 0.36615 0.36984 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37467 0.38343 0.66494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.69920415D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.28242 0.33203 0.03322 0.22185 0.13049 Iteration 1 RMS(Cart)= 0.00009816 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 0.00001 -0.00001 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R3 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R4 2.85239 0.00000 0.00003 -0.00004 -0.00001 2.85238 R5 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R6 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00001 -0.00001 -0.00001 2.06011 R8 2.85239 0.00000 0.00003 -0.00004 -0.00001 2.85238 R9 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00001 0.00003 0.00000 0.00003 2.85242 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R16 2.85239 0.00000 0.00003 -0.00003 -0.00001 2.85239 A1 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A2 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A3 1.90049 0.00000 0.00000 -0.00005 -0.00005 1.90044 A4 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92063 A5 1.90052 0.00000 -0.00002 0.00003 0.00001 1.90054 A6 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90054 A7 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A8 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A9 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A10 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A12 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90049 A13 1.92065 -0.00001 0.00001 -0.00001 0.00000 1.92065 A14 1.92066 0.00000 0.00002 -0.00008 -0.00005 1.92060 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92068 0.00000 0.00000 -0.00002 -0.00003 1.92066 A17 1.90049 0.00001 0.00000 0.00004 0.00003 1.90052 A18 1.90048 0.00000 -0.00002 0.00006 0.00005 1.90053 A19 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92066 0.00000 0.00001 -0.00003 -0.00002 1.92065 A21 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A22 1.92064 0.00000 0.00001 -0.00002 -0.00001 1.92063 A23 1.90052 0.00000 -0.00002 0.00002 0.00000 1.90051 A24 1.90050 0.00000 -0.00001 0.00002 0.00002 1.90051 A25 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91061 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91064 0.00000 -0.00001 0.00001 0.00001 1.91064 A30 1.91065 0.00000 0.00000 0.00002 0.00001 1.91066 D1 -3.14153 0.00000 0.00000 -0.00014 -0.00014 3.14152 D2 -1.04713 0.00000 0.00000 -0.00014 -0.00014 -1.04728 D3 1.04726 0.00000 0.00000 -0.00014 -0.00013 1.04713 D4 -1.04716 0.00000 0.00001 -0.00015 -0.00014 -1.04730 D5 1.04724 0.00000 0.00001 -0.00015 -0.00014 1.04710 D6 -3.14155 0.00000 0.00001 -0.00014 -0.00014 3.14150 D7 1.04725 0.00000 0.00001 -0.00014 -0.00013 1.04711 D8 -3.14154 0.00000 0.00001 -0.00015 -0.00014 3.14150 D9 -1.04714 0.00000 0.00001 -0.00014 -0.00013 -1.04728 D10 1.04712 0.00000 0.00002 0.00002 0.00005 1.04717 D11 -1.04727 0.00000 0.00003 0.00003 0.00006 -1.04721 D12 3.14150 0.00000 0.00003 0.00000 0.00004 3.14154 D13 3.14152 0.00000 0.00002 0.00005 0.00007 3.14159 D14 1.04713 0.00000 0.00002 0.00006 0.00008 1.04721 D15 -1.04729 0.00000 0.00003 0.00003 0.00006 -1.04723 D16 -1.04728 0.00000 0.00002 0.00005 0.00007 -1.04720 D17 3.14152 0.00000 0.00002 0.00006 0.00008 -3.14158 D18 1.04710 0.00000 0.00003 0.00003 0.00006 1.04716 D19 1.04705 0.00000 0.00000 0.00018 0.00018 1.04723 D20 3.14144 0.00000 0.00000 0.00017 0.00018 -3.14157 D21 -1.04733 0.00000 -0.00001 0.00020 0.00019 -1.04714 D22 3.14144 0.00000 0.00000 0.00020 0.00021 -3.14154 D23 -1.04735 0.00000 0.00001 0.00019 0.00020 -1.04715 D24 1.04706 0.00000 -0.00001 0.00022 0.00021 1.04727 D25 -1.04734 0.00000 -0.00001 0.00023 0.00022 -1.04712 D26 1.04705 0.00000 -0.00001 0.00022 0.00021 1.04727 D27 3.14146 0.00000 -0.00002 0.00025 0.00023 -3.14149 D28 1.04700 0.00000 -0.00003 0.00012 0.00009 1.04709 D29 -1.04738 0.00000 -0.00004 0.00013 0.00009 -1.04729 D30 3.14139 0.00000 -0.00003 0.00011 0.00008 3.14147 D31 3.14141 0.00000 -0.00005 0.00014 0.00009 3.14150 D32 1.04703 0.00000 -0.00005 0.00015 0.00010 1.04712 D33 -1.04739 0.00000 -0.00004 0.00013 0.00008 -1.04730 D34 -1.04739 0.00000 -0.00004 0.00014 0.00009 -1.04729 D35 3.14141 0.00000 -0.00005 0.00015 0.00010 3.14151 D36 1.04699 0.00000 -0.00004 0.00013 0.00009 1.04708 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000371 0.000060 NO RMS Displacement 0.000098 0.000040 NO Predicted change in Energy=-2.238216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021416 0.531189 1.232412 2 1 0 -0.389835 1.557164 1.222698 3 1 0 -0.390157 0.010101 2.116138 4 1 0 1.068695 0.525478 1.222969 5 6 0 -0.021620 -1.603493 0.000060 6 1 0 -0.390273 -2.108067 0.893336 7 1 0 -0.390220 -2.108169 -0.893189 8 1 0 1.068487 -1.592567 0.000098 9 6 0 -2.034025 -0.180154 -0.000053 10 1 0 -2.386864 0.851333 -0.000136 11 1 0 -2.387042 -0.695907 -0.893269 12 1 0 -2.387095 -0.695727 0.893247 13 6 0 -0.021288 0.531118 -1.232434 14 1 0 1.068819 0.525550 -1.222739 15 1 0 -0.389797 0.009857 -2.116152 16 1 0 -0.389812 1.557061 -1.222972 17 7 0 -0.524590 -0.180343 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090171 1.786516 0.000000 4 H 1.090167 1.786530 1.786509 0.000000 5 C 2.464864 3.408838 2.686501 2.686412 0.000000 6 H 2.686391 3.679999 2.445788 3.028664 1.090157 7 H 3.408872 4.232215 3.680097 3.680035 1.090165 8 H 2.686415 3.679981 3.028830 2.445717 1.090161 9 C 2.464868 2.686402 2.686403 3.408896 2.464886 10 H 2.686450 2.445740 3.028717 3.680090 3.408893 11 H 3.408882 3.680011 3.680018 4.232301 2.686442 12 H 2.686409 3.028713 2.445693 3.680020 2.686502 13 C 2.464846 2.686312 3.408879 2.686466 2.464874 14 H 2.686338 3.028541 3.679999 2.445708 2.686469 15 H 3.408866 3.679956 4.232289 3.680054 2.686411 16 H 2.686455 2.445670 3.680046 3.028867 3.408881 17 N 1.509417 2.128877 2.128954 2.128951 1.509414 6 7 8 9 10 6 H 0.000000 7 H 1.786525 0.000000 8 H 1.786503 1.786514 0.000000 9 C 2.686431 2.686452 3.408883 0.000000 10 H 3.680043 3.680053 4.232269 1.090166 0.000000 11 H 3.028736 2.445769 3.680052 1.090164 1.786516 12 H 2.445813 3.028838 3.680093 1.090165 1.786485 13 C 3.408863 2.686454 2.686407 2.464910 2.686456 14 H 3.680035 3.028840 2.445761 3.408903 3.680032 15 H 3.680030 2.445746 3.028674 2.686533 3.028842 16 H 4.232248 3.680036 3.680039 2.686426 2.445731 17 N 2.128905 2.128926 2.128912 1.509435 2.128949 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686525 3.408917 0.000000 14 H 3.680147 4.232287 1.090164 0.000000 15 H 2.445922 3.680153 1.090169 1.786529 0.000000 16 H 3.028779 3.680024 1.090165 1.786510 1.786508 17 N 2.128953 2.128958 1.509419 2.128917 2.128939 16 17 16 H 0.000000 17 N 2.128935 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 -0.131459 -0.500407 1.417959 2 1 0 0.080292 -1.569655 1.435894 3 1 0 0.581301 0.032286 2.047789 4 1 0 -1.148161 -0.314930 1.764917 5 6 0 -0.290839 1.480597 -0.040046 6 1 0 0.423079 1.997981 0.601107 7 1 0 -0.193300 1.831812 -1.067466 8 1 0 -1.306336 1.650623 0.318157 9 6 0 1.404223 -0.250456 -0.493789 10 1 0 1.604116 -1.321637 -0.460969 11 1 0 1.488655 0.114219 -1.517674 12 1 0 2.105021 0.280311 0.150903 13 6 0 -0.981929 -0.729727 -0.884123 14 1 0 -1.992042 -0.542610 -0.519271 15 1 0 -0.879122 -0.361328 -1.904996 16 1 0 -0.763461 -1.797176 -0.848316 17 7 0 -0.000002 0.000009 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175164 4.6174440 4.6173904 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 213.0903445503 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991496 0.085393 0.084525 0.049999 Ang= 14.96 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) = -214.181276262 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 0.000003587 0.000006061 0.000013595 2 1 -0.000001461 0.000002140 0.000001438 3 1 -0.000000568 0.000000590 -0.000006685 4 1 -0.000004822 -0.000005806 -0.000006770 5 6 -0.000002001 -0.000005105 -0.000006430 6 1 -0.000002744 -0.000003632 0.000002473 7 1 -0.000002670 0.000001294 -0.000000398 8 1 0.000005743 0.000001364 -0.000000040 9 6 -0.000008302 0.000006960 -0.000002504 10 1 0.000004456 0.000001094 0.000000065 11 1 0.000010075 -0.000004480 0.000000077 12 1 0.000004221 -0.000004706 0.000000409 13 6 -0.000006258 0.000001498 -0.000004848 14 1 -0.000000693 -0.000001300 -0.000001606 15 1 0.000003444 -0.000001208 0.000004351 16 1 0.000000056 -0.000001716 0.000002234 17 7 -0.000002062 0.000006951 0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013595 RMS 0.000004480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014025 RMS 0.000003668 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= -3.45D-06 DEPred=-2.24D-09 R= 1.54D+03 TightC=F SS= 1.41D+00 RLast= 8.20D-04 DXNew= 1.0607D-01 2.4611D-03 Trust test= 1.54D+03 RLast= 8.20D-04 DXMaxT set to 6.31D-02 ITU= 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00239 0.00462 0.00551 0.04755 Eigenvalues --- 0.04988 0.05085 0.05763 0.05806 0.05823 Eigenvalues --- 0.05823 0.05842 0.05943 0.06631 0.07189 Eigenvalues --- 0.12921 0.13807 0.14899 0.15295 0.15856 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16387 0.17377 0.21282 0.25531 0.27183 Eigenvalues --- 0.29303 0.31083 0.34667 0.36777 0.37047 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37447 0.37723 0.49558 0.57912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.61747658D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.43516 0.13108 0.63517 -0.18366 -0.01775 Iteration 1 RMS(Cart)= 0.00003165 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 2.06013 -0.00001 0.00000 0.00000 -0.00001 2.06012 R3 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R4 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 R5 2.06010 0.00000 0.00001 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00001 0.00001 0.00000 0.00000 2.06011 R8 2.85238 0.00001 0.00001 0.00000 0.00001 2.85239 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85242 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85238 A1 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92065 A2 1.92068 0.00000 0.00000 0.00001 0.00001 1.92069 A3 1.90044 0.00000 0.00003 -0.00002 0.00001 1.90045 A4 1.92063 0.00001 0.00002 -0.00001 0.00000 1.92063 A5 1.90054 0.00000 -0.00001 0.00001 -0.00001 1.90053 A6 1.90054 -0.00001 -0.00002 0.00000 -0.00003 1.90051 A7 1.92068 0.00000 -0.00002 0.00001 0.00000 1.92068 A8 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A9 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A11 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A12 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A13 1.92065 0.00001 0.00000 0.00003 0.00002 1.92068 A14 1.92060 0.00001 0.00004 -0.00002 0.00002 1.92062 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92066 0.00001 0.00002 -0.00002 0.00000 1.92065 A17 1.90052 -0.00001 -0.00002 -0.00001 -0.00003 1.90049 A18 1.90053 0.00000 -0.00003 0.00003 0.00000 1.90052 A19 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A23 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90051 A24 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90052 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91062 0.00000 0.00001 0.00001 0.00001 1.91063 A27 1.91061 0.00000 0.00001 0.00001 0.00001 1.91062 A28 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A29 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A30 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 D1 3.14152 0.00000 0.00006 -0.00012 -0.00005 3.14146 D2 -1.04728 0.00000 0.00007 -0.00013 -0.00006 -1.04734 D3 1.04713 0.00000 0.00006 -0.00011 -0.00005 1.04707 D4 -1.04730 0.00000 0.00006 -0.00011 -0.00004 -1.04734 D5 1.04710 0.00000 0.00007 -0.00012 -0.00005 1.04705 D6 3.14150 0.00000 0.00006 -0.00010 -0.00004 3.14146 D7 1.04711 0.00000 0.00006 -0.00012 -0.00006 1.04705 D8 3.14150 0.00000 0.00007 -0.00013 -0.00007 3.14144 D9 -1.04728 0.00000 0.00006 -0.00011 -0.00006 -1.04734 D10 1.04717 0.00000 0.00002 -0.00003 -0.00001 1.04716 D11 -1.04721 0.00000 0.00001 -0.00003 -0.00002 -1.04723 D12 3.14154 0.00000 0.00003 -0.00002 0.00001 3.14154 D13 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14157 D14 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D15 -1.04723 0.00000 0.00001 -0.00001 0.00000 -1.04723 D16 -1.04720 0.00000 0.00000 -0.00002 -0.00001 -1.04722 D17 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D18 1.04716 0.00000 0.00001 -0.00001 0.00000 1.04716 D19 1.04723 0.00000 -0.00006 0.00008 0.00002 1.04725 D20 -3.14157 0.00000 -0.00006 0.00009 0.00003 -3.14153 D21 -1.04714 0.00000 -0.00007 0.00007 0.00000 -1.04714 D22 -3.14154 0.00000 -0.00008 0.00011 0.00003 -3.14151 D23 -1.04715 0.00000 -0.00007 0.00011 0.00004 -1.04711 D24 1.04727 0.00000 -0.00008 0.00009 0.00001 1.04728 D25 -1.04712 0.00000 -0.00009 0.00010 0.00000 -1.04712 D26 1.04727 0.00000 -0.00008 0.00010 0.00002 1.04728 D27 -3.14149 0.00000 -0.00009 0.00008 -0.00001 -3.14151 D28 1.04709 0.00000 -0.00005 0.00003 -0.00003 1.04707 D29 -1.04729 0.00000 -0.00006 0.00002 -0.00004 -1.04733 D30 3.14147 0.00000 -0.00005 0.00004 -0.00001 3.14146 D31 3.14150 0.00000 -0.00005 0.00001 -0.00004 3.14146 D32 1.04712 0.00000 -0.00006 0.00000 -0.00006 1.04707 D33 -1.04730 0.00000 -0.00005 0.00003 -0.00002 -1.04733 D34 -1.04729 0.00000 -0.00006 0.00002 -0.00003 -1.04733 D35 3.14151 0.00000 -0.00006 0.00002 -0.00005 3.14146 D36 1.04708 0.00000 -0.00005 0.00004 -0.00001 1.04707 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-1.345928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021413 0.531199 1.232426 2 1 0 -0.389781 1.557194 1.222698 3 1 0 -0.390192 0.010132 2.116144 4 1 0 1.068695 0.525420 1.222986 5 6 0 -0.021628 -1.603484 0.000052 6 1 0 -0.390272 -2.108070 0.893326 7 1 0 -0.390253 -2.108142 -0.893198 8 1 0 1.068480 -1.592567 0.000069 9 6 0 -2.034016 -0.180157 -0.000051 10 1 0 -2.386868 0.851326 -0.000153 11 1 0 -2.386986 -0.695942 -0.893267 12 1 0 -2.387084 -0.695734 0.893247 13 6 0 -0.021299 0.531121 -1.232427 14 1 0 1.068807 0.525576 -1.222730 15 1 0 -0.389785 0.009824 -2.116130 16 1 0 -0.389847 1.557054 -1.222989 17 7 0 -0.524589 -0.180329 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090168 1.786518 0.000000 4 H 1.090165 1.786535 1.786506 0.000000 5 C 2.464877 3.408854 2.686529 2.686374 0.000000 6 H 2.686408 3.680033 2.445825 3.028619 1.090158 7 H 3.408876 4.232221 3.680111 3.680002 1.090164 8 H 2.686438 3.679991 3.028884 2.445689 1.090163 9 C 2.464873 2.686450 2.686382 3.408882 2.464866 10 H 2.686467 2.445806 3.028701 3.680109 3.408878 11 H 3.408868 3.680048 3.679983 4.232255 2.686367 12 H 2.686411 3.028769 2.445669 3.679994 2.686483 13 C 2.464852 2.686306 3.408876 2.686479 2.464862 14 H 2.686336 3.028503 3.680005 2.445716 2.686474 15 H 3.408864 3.679962 4.232273 3.680041 2.686359 16 H 2.686482 2.445687 3.680051 3.028929 3.408873 17 N 1.509415 2.128885 2.128946 2.128928 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786524 0.000000 8 H 1.786508 1.786518 0.000000 9 C 2.686423 2.686409 3.408869 0.000000 10 H 3.680044 3.680006 4.232262 1.090166 0.000000 11 H 3.028678 2.445659 3.679977 1.090163 1.786531 12 H 2.445803 3.028797 3.680081 1.090165 1.786494 13 C 3.408856 2.686431 2.686394 2.464893 2.686437 14 H 3.680041 3.028847 2.445765 3.408887 3.680013 15 H 3.679987 2.445678 3.028612 2.686517 3.028831 16 H 4.232249 3.680003 3.680041 2.686405 2.445705 17 N 2.128912 2.128922 2.128916 1.509428 2.128942 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686482 3.408901 0.000000 14 H 3.680103 4.232274 1.090163 0.000000 15 H 2.445876 3.680131 1.090167 1.786520 0.000000 16 H 3.028741 3.680010 1.090163 1.786510 1.786511 17 N 2.128921 2.128949 1.509415 2.128914 2.128926 16 17 16 H 0.000000 17 N 2.128932 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 -0.307327 -1.186839 0.880509 2 1 0 -0.321065 -2.087584 0.266568 3 1 0 0.464844 -1.267966 1.645778 4 1 0 -1.281339 -1.037547 1.346849 5 6 0 0.022082 1.255549 0.837525 6 1 0 0.791604 1.155560 1.603217 7 1 0 0.244679 2.106005 0.192829 8 1 0 -0.954560 1.385835 1.304057 9 6 0 1.347246 -0.193184 -0.652669 10 1 0 1.320789 -1.101660 -1.254693 11 1 0 1.559562 0.668571 -1.285722 12 1 0 2.106510 -0.281994 0.124565 13 6 0 -1.062001 0.124477 -1.065363 14 1 0 -2.030229 0.263393 -0.584018 15 1 0 -0.831098 0.983800 -1.695213 16 1 0 -1.069690 -0.786435 -1.664224 17 7 0 -0.000001 0.000001 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175155 4.6174752 4.6174219 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 213.0907662538 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946943 -0.303150 -0.005801 0.106606 Ang= -37.50 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) = -214.181272258 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 -0.000000434 0.000001307 -0.000003742 2 1 0.000001317 0.000001298 0.000001454 3 1 -0.000000487 -0.000001520 -0.000000896 4 1 -0.000000174 0.000002917 0.000000700 5 6 0.000002136 0.000007656 -0.000006733 6 1 -0.000000815 -0.000004096 0.000005282 7 1 0.000001787 -0.000001999 0.000002295 8 1 0.000000399 0.000001900 -0.000000562 9 6 0.000001576 0.000002685 0.000002260 10 1 0.000001500 -0.000000979 -0.000002420 11 1 -0.000001498 0.000003082 -0.000000892 12 1 0.000003203 -0.000001831 -0.000003140 13 6 -0.000004205 -0.000001028 -0.000000195 14 1 0.000001899 -0.000001831 -0.000000314 15 1 0.000000668 0.000003587 -0.000005365 16 1 0.000000846 0.000004723 -0.000003203 17 7 -0.000007720 -0.000015871 0.000015472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015871 RMS 0.000004238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009716 RMS 0.000002607 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= 4.00D-06 DEPred=-1.35D-09 R=-2.97D+03 Trust test=-2.97D+03 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00274 0.00610 0.00719 0.04795 Eigenvalues --- 0.04994 0.05334 0.05748 0.05809 0.05823 Eigenvalues --- 0.05846 0.06004 0.06150 0.06579 0.07341 Eigenvalues --- 0.11714 0.13741 0.14875 0.15061 0.15847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16467 Eigenvalues --- 0.17604 0.19853 0.24383 0.26920 0.28868 Eigenvalues --- 0.31726 0.32662 0.35075 0.37087 0.37170 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37601 0.37912 0.40212 0.51816 0.63422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.40686002D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.31514 0.21859 0.04525 0.50272 -0.08169 Iteration 1 RMS(Cart)= 0.00003450 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 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 R5 2.06010 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 -0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00001 0.00001 0.00000 0.00001 2.85239 A1 1.92065 0.00000 -0.00001 0.00002 0.00000 1.92066 A2 1.92069 0.00000 -0.00001 0.00001 0.00000 1.92069 A3 1.90045 0.00000 0.00002 -0.00001 0.00001 1.90046 A4 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92064 A5 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92067 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90050 0.00000 0.00000 0.00000 0.00001 1.90050 A12 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A13 1.92068 0.00000 -0.00002 0.00001 0.00000 1.92067 A14 1.92062 0.00000 0.00002 -0.00001 0.00002 1.92063 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 0.00002 -0.00002 0.00000 1.92065 A17 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A18 1.90052 0.00000 -0.00003 0.00002 -0.00001 1.90052 A19 1.92066 0.00000 0.00000 -0.00002 -0.00001 1.92065 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92064 A21 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A22 1.92064 -0.00001 0.00000 0.00000 0.00000 1.92064 A23 1.90051 0.00001 0.00001 0.00000 0.00001 1.90052 A24 1.90052 0.00001 -0.00001 0.00003 0.00001 1.90053 A25 1.91065 0.00000 -0.00001 0.00001 0.00001 1.91065 A26 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A29 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91062 A30 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91064 D1 3.14146 0.00000 0.00010 -0.00008 0.00003 3.14149 D2 -1.04734 0.00000 0.00011 -0.00007 0.00004 -1.04729 D3 1.04707 0.00000 0.00010 -0.00007 0.00003 1.04710 D4 -1.04734 0.00000 0.00010 -0.00007 0.00003 -1.04731 D5 1.04705 0.00000 0.00011 -0.00006 0.00005 1.04709 D6 3.14146 0.00000 0.00009 -0.00006 0.00003 3.14149 D7 1.04705 0.00000 0.00011 -0.00008 0.00003 1.04708 D8 3.14144 0.00000 0.00011 -0.00007 0.00004 3.14148 D9 -1.04734 0.00000 0.00010 -0.00007 0.00003 -1.04731 D10 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D11 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D12 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D13 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14158 D14 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04717 D15 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D16 -1.04722 0.00000 -0.00001 0.00001 0.00000 -1.04722 D17 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14156 D18 1.04716 0.00000 -0.00001 0.00001 0.00000 1.04716 D19 1.04725 0.00000 -0.00008 0.00003 -0.00005 1.04720 D20 -3.14153 0.00000 -0.00008 0.00005 -0.00004 -3.14157 D21 -1.04714 0.00000 -0.00007 0.00003 -0.00004 -1.04718 D22 -3.14151 0.00000 -0.00010 0.00004 -0.00006 -3.14157 D23 -1.04711 0.00000 -0.00010 0.00006 -0.00004 -1.04716 D24 1.04728 0.00000 -0.00009 0.00004 -0.00005 1.04723 D25 -1.04712 0.00000 -0.00009 0.00003 -0.00007 -1.04718 D26 1.04728 0.00000 -0.00010 0.00005 -0.00005 1.04723 D27 -3.14151 0.00000 -0.00008 0.00003 -0.00006 -3.14156 D28 1.04707 0.00000 -0.00003 0.00011 0.00008 1.04714 D29 -1.04733 0.00000 -0.00002 0.00010 0.00008 -1.04726 D30 3.14146 0.00000 -0.00004 0.00011 0.00007 3.14153 D31 3.14146 0.00000 -0.00002 0.00009 0.00007 3.14153 D32 1.04707 0.00000 -0.00001 0.00008 0.00007 1.04713 D33 -1.04733 0.00000 -0.00003 0.00009 0.00006 -1.04726 D34 -1.04733 0.00000 -0.00003 0.00011 0.00008 -1.04725 D35 3.14146 0.00000 -0.00002 0.00010 0.00008 3.14154 D36 1.04707 0.00000 -0.00004 0.00011 0.00007 1.04714 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000141 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-8.001044D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021421 0.531209 1.232427 2 1 0 -0.389817 1.557194 1.222710 3 1 0 -0.390174 0.010122 2.116142 4 1 0 1.068686 0.525461 1.222968 5 6 0 -0.021624 -1.603485 0.000064 6 1 0 -0.390260 -2.108077 0.893343 7 1 0 -0.390244 -2.108152 -0.893181 8 1 0 1.068485 -1.592554 0.000079 9 6 0 -2.034017 -0.180155 -0.000057 10 1 0 -2.386861 0.851329 -0.000122 11 1 0 -2.386980 -0.695899 -0.893299 12 1 0 -2.387085 -0.695778 0.893214 13 6 0 -0.021304 0.531113 -1.232427 14 1 0 1.068802 0.525502 -1.222763 15 1 0 -0.389837 0.009856 -2.116134 16 1 0 -0.389787 1.557071 -1.222970 17 7 0 -0.524593 -0.180333 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090167 1.786520 0.000000 4 H 1.090164 1.786534 1.786507 0.000000 5 C 2.464880 3.408859 2.686511 2.686388 0.000000 6 H 2.686420 3.680041 2.445814 3.028646 1.090162 7 H 3.408880 4.232228 3.680097 3.680011 1.090163 8 H 2.686438 3.679998 3.028858 2.445699 1.090164 9 C 2.464872 2.686436 2.686396 3.408878 2.464871 10 H 2.686440 2.445762 3.028690 3.680074 3.408879 11 H 3.408866 3.680025 3.680005 4.232249 2.686395 12 H 2.686434 3.028784 2.445711 3.680016 2.686458 13 C 2.464854 2.686325 3.408873 2.686461 2.464861 14 H 2.686369 3.028580 3.680016 2.445731 2.686432 15 H 3.408871 3.679965 4.232277 3.680046 2.686400 16 H 2.686458 2.445681 3.680044 3.028857 3.408881 17 N 1.509415 2.128890 2.128937 2.128924 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786524 0.000000 8 H 1.786511 1.786518 0.000000 9 C 2.686444 2.686416 3.408869 0.000000 10 H 3.680052 3.680022 4.232255 1.090165 0.000000 11 H 3.028734 2.445693 3.679994 1.090163 1.786527 12 H 2.445792 3.028759 3.680063 1.090164 1.786502 13 C 3.408864 2.686433 2.686387 2.464883 2.686442 14 H 3.680014 3.028790 2.445711 3.408877 3.680030 15 H 3.680026 2.445725 3.028660 2.686487 3.028810 16 H 4.232268 3.680030 3.680020 2.686441 2.445759 17 N 2.128918 2.128924 2.128912 1.509424 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686445 3.408890 0.000000 14 H 3.680053 4.232262 1.090164 0.000000 15 H 2.445812 3.680095 1.090167 1.786514 0.000000 16 H 3.028752 3.680050 1.090164 1.786509 1.786510 17 N 2.128917 2.128939 1.509420 2.128915 2.128940 16 17 16 H 0.000000 17 N 2.128948 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 -0.200091 -1.139391 0.969582 2 1 0 -0.098948 -2.082283 0.431828 3 1 0 0.555214 -1.073073 1.752896 4 1 0 -1.196893 -1.062104 1.404172 5 6 0 -0.137532 1.313163 0.731462 6 1 0 0.617199 1.360520 1.516696 7 1 0 0.008583 2.128784 0.023034 8 1 0 -1.134876 1.371354 1.167783 9 6 0 1.377507 -0.094347 -0.609868 10 1 0 1.466503 -1.045372 -1.135313 11 1 0 1.511835 0.732226 -1.307857 12 1 0 2.120518 -0.036080 0.185742 13 6 0 -1.039882 -0.079424 -1.091176 14 1 0 -2.030200 -0.010483 -0.640649 15 1 0 -0.886851 0.747043 -1.785436 16 1 0 -0.932122 -1.030541 -1.612925 17 7 0 0.000004 0.000001 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174991 4.6174814 4.6174302 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 213.0907476717 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997590 0.040682 0.011379 -0.055037 Ang= 7.96 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) = -214.181273753 A.U. after 6 cycles NFock= 6 Conv=0.44D-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 0.000001548 0.000001937 0.000008704 2 1 0.000004018 0.000001104 0.000001093 3 1 -0.000002764 -0.000002172 -0.000009343 4 1 -0.000000541 0.000002235 -0.000001445 5 6 0.000005613 0.000004407 -0.000000207 6 1 -0.000001575 -0.000001823 0.000002342 7 1 -0.000001577 -0.000001434 -0.000000219 8 1 0.000002055 -0.000002676 0.000000736 9 6 0.000001791 0.000002554 0.000002300 10 1 0.000000743 -0.000000455 -0.000002705 11 1 0.000000141 0.000001025 -0.000001730 12 1 0.000001141 -0.000001998 0.000000442 13 6 0.000001967 -0.000000602 -0.000013602 14 1 -0.000000331 -0.000002454 0.000000546 15 1 -0.000001217 0.000001399 0.000004772 16 1 -0.000000248 0.000001769 0.000000787 17 7 -0.000010764 -0.000002815 0.000007529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013602 RMS 0.000003771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013115 RMS 0.000002535 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= -1.49D-06 DEPred=-8.00D-10 R= 1.87D+03 TightC=F SS= 1.41D+00 RLast= 2.90D-04 DXNew= 8.4090D-02 8.7073D-04 Trust test= 1.87D+03 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00241 0.00349 0.00711 0.04442 Eigenvalues --- 0.05179 0.05418 0.05484 0.05730 0.05810 Eigenvalues --- 0.05839 0.05911 0.06339 0.06612 0.07189 Eigenvalues --- 0.11947 0.12629 0.13379 0.14980 0.15350 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16616 Eigenvalues --- 0.18883 0.23912 0.26747 0.27237 0.28986 Eigenvalues --- 0.29879 0.32063 0.34297 0.36853 0.37186 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37422 Eigenvalues --- 0.37486 0.38493 0.41381 0.58664 1.01384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.27160174D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.64000 0.45105 0.45485 0.20885 0.52525 Iteration 1 RMS(Cart)= 0.00001763 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 -0.00001 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R4 2.85238 0.00000 0.00001 -0.00002 -0.00001 2.85237 R5 2.06011 0.00000 -0.00001 0.00001 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 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00001 -0.00001 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00001 0.00000 0.00000 0.00000 2.85239 A1 1.92066 0.00000 -0.00003 0.00003 0.00000 1.92066 A2 1.92069 0.00000 -0.00002 0.00002 0.00000 1.92069 A3 1.90046 0.00001 0.00002 -0.00002 -0.00001 1.90045 A4 1.92064 0.00001 0.00001 -0.00001 -0.00001 1.92063 A5 1.90052 -0.00001 0.00001 -0.00001 0.00000 1.90052 A6 1.90051 0.00000 0.00001 0.00000 0.00000 1.90051 A7 1.92067 0.00000 -0.00001 0.00002 0.00001 1.92068 A8 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A11 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A12 1.90049 0.00000 0.00001 -0.00002 -0.00001 1.90048 A13 1.92067 0.00000 -0.00003 0.00003 0.00000 1.92068 A14 1.92063 0.00000 0.00000 -0.00001 -0.00001 1.92063 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 0.00003 -0.00003 -0.00001 1.92065 A17 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A18 1.90052 0.00000 -0.00002 0.00003 0.00001 1.90052 A19 1.92065 0.00000 0.00003 -0.00004 -0.00001 1.92064 A20 1.92064 0.00000 0.00002 -0.00003 -0.00001 1.92064 A21 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90048 A22 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A23 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A24 1.90053 0.00000 -0.00004 0.00006 0.00002 1.90055 A25 1.91065 0.00000 -0.00002 0.00003 0.00001 1.91066 A26 1.91063 0.00000 -0.00001 0.00002 0.00000 1.91064 A27 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91062 0.00000 0.00002 -0.00002 0.00000 1.91062 A30 1.91064 0.00000 0.00001 -0.00002 0.00000 1.91064 D1 3.14149 0.00000 0.00014 -0.00015 -0.00001 3.14147 D2 -1.04729 0.00000 0.00012 -0.00013 0.00000 -1.04730 D3 1.04710 0.00000 0.00013 -0.00014 -0.00001 1.04709 D4 -1.04731 0.00000 0.00012 -0.00014 -0.00001 -1.04732 D5 1.04709 0.00000 0.00011 -0.00011 0.00000 1.04709 D6 3.14149 0.00000 0.00011 -0.00012 -0.00001 3.14148 D7 1.04708 0.00000 0.00014 -0.00016 -0.00002 1.04706 D8 3.14148 0.00000 0.00013 -0.00013 0.00000 3.14148 D9 -1.04731 0.00000 0.00013 -0.00015 -0.00001 -1.04732 D10 1.04716 0.00000 -0.00004 0.00004 0.00000 1.04716 D11 -1.04724 0.00000 -0.00001 0.00000 -0.00001 -1.04725 D12 3.14154 0.00000 -0.00004 0.00004 0.00000 3.14154 D13 3.14158 0.00000 -0.00005 0.00006 0.00001 3.14159 D14 1.04717 0.00000 -0.00003 0.00003 0.00000 1.04717 D15 -1.04723 0.00000 -0.00006 0.00006 0.00000 -1.04723 D16 -1.04722 0.00000 -0.00006 0.00007 0.00001 -1.04721 D17 3.14156 0.00000 -0.00003 0.00003 0.00000 3.14156 D18 1.04716 0.00000 -0.00006 0.00006 0.00000 1.04717 D19 1.04720 0.00000 -0.00007 0.00007 0.00000 1.04720 D20 -3.14157 0.00000 -0.00010 0.00011 0.00001 -3.14156 D21 -1.04718 0.00000 -0.00006 0.00007 0.00001 -1.04717 D22 -3.14157 0.00000 -0.00009 0.00009 0.00000 -3.14157 D23 -1.04716 0.00000 -0.00012 0.00014 0.00002 -1.04714 D24 1.04723 0.00000 -0.00008 0.00010 0.00001 1.04725 D25 -1.04718 0.00000 -0.00006 0.00006 0.00000 -1.04718 D26 1.04723 0.00000 -0.00009 0.00011 0.00001 1.04725 D27 -3.14156 0.00000 -0.00006 0.00007 0.00001 -3.14155 D28 1.04714 0.00000 -0.00016 0.00021 0.00005 1.04719 D29 -1.04726 0.00000 -0.00015 0.00019 0.00004 -1.04721 D30 3.14153 0.00000 -0.00017 0.00021 0.00004 3.14158 D31 3.14153 0.00000 -0.00013 0.00017 0.00004 3.14157 D32 1.04713 0.00000 -0.00011 0.00015 0.00004 1.04717 D33 -1.04726 0.00000 -0.00014 0.00017 0.00004 -1.04723 D34 -1.04725 0.00000 -0.00016 0.00021 0.00005 -1.04720 D35 3.14154 0.00000 -0.00015 0.00019 0.00005 3.14158 D36 1.04714 0.00000 -0.00017 0.00022 0.00005 1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-3.471066D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021426 0.531209 1.232424 2 1 0 -0.389822 1.557194 1.222692 3 1 0 -0.390178 0.010131 2.116145 4 1 0 1.068681 0.525457 1.222970 5 6 0 -0.021621 -1.603483 0.000063 6 1 0 -0.390250 -2.108080 0.893342 7 1 0 -0.390232 -2.108150 -0.893184 8 1 0 1.068488 -1.592540 0.000081 9 6 0 -2.034017 -0.180160 -0.000056 10 1 0 -2.386861 0.851324 -0.000128 11 1 0 -2.386979 -0.695913 -0.893293 12 1 0 -2.387096 -0.695774 0.893215 13 6 0 -0.021309 0.531111 -1.232419 14 1 0 1.068798 0.525463 -1.222776 15 1 0 -0.389867 0.009884 -2.116135 16 1 0 -0.389746 1.557086 -1.222952 17 7 0 -0.524596 -0.180338 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090167 1.786522 0.000000 4 H 1.090163 1.786536 1.786503 0.000000 5 C 2.464878 3.408852 2.686520 2.686381 0.000000 6 H 2.686420 3.680041 2.445826 3.028638 1.090162 7 H 3.408877 4.232219 3.680106 3.680002 1.090162 8 H 2.686427 3.679982 3.028860 2.445683 1.090164 9 C 2.464868 2.686427 2.686397 3.408873 2.464870 10 H 2.686436 2.445753 3.028690 3.680071 3.408876 11 H 3.408862 3.680016 3.680004 4.232245 2.686389 12 H 2.686437 3.028782 2.445719 3.680018 2.686472 13 C 2.464844 2.686302 3.408867 2.686456 2.464854 14 H 2.686378 3.028589 3.680023 2.445745 2.686402 15 H 3.408867 3.679936 4.232280 3.680053 2.686419 16 H 2.686439 2.445644 3.680032 3.028828 3.408882 17 N 1.509410 2.128880 2.128936 2.128920 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786509 1.786517 0.000000 9 C 2.686448 2.686419 3.408864 0.000000 10 H 3.680056 3.680021 4.232246 1.090164 0.000000 11 H 3.028730 2.445692 3.679988 1.090163 1.786529 12 H 2.445813 3.028778 3.680074 1.090163 1.786498 13 C 3.408858 2.686426 2.686375 2.464877 2.686431 14 H 3.679989 3.028748 2.445672 3.408871 3.680031 15 H 3.680043 2.445746 3.028684 2.686472 3.028777 16 H 4.232273 3.680040 3.680000 2.686470 2.445785 17 N 2.128914 2.128922 2.128903 1.509421 2.128933 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 C 2.686445 3.408888 0.000000 14 H 3.680042 4.232261 1.090164 0.000000 15 H 2.445802 3.680090 1.090167 1.786508 0.000000 16 H 3.028797 3.680074 1.090165 1.786504 1.786507 17 N 2.128916 2.128942 1.509419 2.128912 2.128946 16 17 16 H 0.000000 17 N 2.128959 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 -0.176700 -1.109937 1.007544 2 1 0 0.012297 -2.065067 0.517175 3 1 0 0.531226 -0.962163 1.823306 4 1 0 -1.197570 -1.081208 1.388927 5 6 0 -0.259004 1.329726 0.665648 6 1 0 0.449459 1.458651 1.484130 7 1 0 -0.128907 2.123873 -0.069784 8 1 0 -1.279284 1.339437 1.049561 9 6 0 1.410454 -0.027652 -0.536858 10 1 0 1.587231 -0.991198 -1.015175 11 1 0 1.527574 0.777063 -1.262925 12 1 0 2.106016 0.111782 0.290915 13 6 0 -0.974748 -0.192138 -1.136336 14 1 0 -1.989451 -0.170615 -0.738376 15 1 0 -0.839161 0.613827 -1.857793 16 1 0 -0.779495 -1.154407 -1.610015 17 7 0 0.000007 0.000004 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175172 4.6174997 4.6174389 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 213.0910465346 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998928 0.021088 0.025237 -0.032570 Ang= 5.31 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) = -214.181273596 A.U. after 6 cycles NFock= 6 Conv=0.34D-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 0.000003414 0.000000533 -0.000000606 2 1 0.000000861 -0.000000075 0.000004653 3 1 -0.000003733 0.000001841 -0.000002575 4 1 0.000000656 0.000001838 -0.000003149 5 6 0.000002165 -0.000004451 0.000006885 6 1 -0.000001817 -0.000002151 -0.000002232 7 1 0.000000023 -0.000002170 0.000000457 8 1 0.000000362 -0.000000597 -0.000000694 9 6 -0.000001975 0.000001107 0.000001580 10 1 0.000001239 0.000001132 -0.000002773 11 1 -0.000001467 0.000000671 -0.000002606 12 1 0.000004330 -0.000004008 0.000002743 13 6 0.000005714 -0.000005463 -0.000011220 14 1 0.000001664 0.000003462 -0.000004276 15 1 -0.000000487 -0.000001206 0.000003648 16 1 -0.000004615 -0.000002629 0.000004926 17 7 -0.000006335 0.000012165 0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012165 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 0.000011964 RMS 0.000002959 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= 1.58D-07 DEPred=-3.47D-10 R=-4.54D+02 Trust test=-4.54D+02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00227 0.00419 0.00721 0.03991 Eigenvalues --- 0.04924 0.05221 0.05567 0.05764 0.05820 Eigenvalues --- 0.05840 0.05877 0.06181 0.06600 0.07565 Eigenvalues --- 0.09599 0.13070 0.14488 0.15147 0.15461 Eigenvalues --- 0.15993 0.16000 0.16000 0.16163 0.17791 Eigenvalues --- 0.19560 0.21373 0.27105 0.27980 0.29722 Eigenvalues --- 0.32549 0.34922 0.35649 0.36343 0.37185 Eigenvalues --- 0.37223 0.37230 0.37230 0.37257 0.37388 Eigenvalues --- 0.37968 0.38896 0.48718 0.59915 0.90805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.86268422D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.19986 -0.11677 0.20490 0.15241 0.55959 Iteration 1 RMS(Cart)= 0.00006168 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 2.85237 0.00000 0.00002 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 2.85238 0.00001 0.00001 0.00001 0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00001 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 A1 1.92066 0.00000 -0.00002 0.00000 -0.00002 1.92065 A2 1.92069 0.00000 -0.00001 0.00000 -0.00001 1.92068 A3 1.90045 0.00001 0.00002 0.00000 0.00002 1.90047 A4 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A5 1.90052 -0.00001 0.00000 -0.00001 0.00000 1.90052 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92068 0.00000 -0.00001 0.00000 -0.00002 1.92066 A8 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A9 1.90050 0.00000 0.00000 0.00000 0.00001 1.90051 A10 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A13 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A14 1.92063 0.00001 0.00001 0.00001 0.00002 1.92064 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92066 A17 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A18 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90050 A19 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A20 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A21 1.90048 0.00001 0.00001 0.00001 0.00002 1.90050 A22 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A23 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A24 1.90055 -0.00001 -0.00004 0.00000 -0.00004 1.90051 A25 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A26 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91061 0.00000 0.00000 0.00000 0.00001 1.91062 A28 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A30 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 D1 3.14147 0.00000 0.00010 0.00000 0.00010 3.14158 D2 -1.04730 0.00000 0.00008 0.00000 0.00009 -1.04721 D3 1.04709 0.00000 0.00009 0.00000 0.00009 1.04719 D4 -1.04732 0.00000 0.00009 0.00000 0.00009 -1.04723 D5 1.04709 0.00000 0.00007 0.00000 0.00008 1.04717 D6 3.14148 0.00000 0.00008 0.00000 0.00008 3.14156 D7 1.04706 0.00000 0.00011 0.00000 0.00011 1.04717 D8 3.14148 0.00000 0.00009 0.00000 0.00009 3.14157 D9 -1.04732 0.00000 0.00010 0.00000 0.00009 -1.04722 D10 1.04716 0.00000 -0.00002 0.00001 -0.00002 1.04715 D11 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D12 3.14154 0.00000 -0.00002 0.00002 -0.00001 3.14153 D13 3.14159 0.00000 -0.00004 0.00000 -0.00003 3.14155 D14 1.04717 0.00000 -0.00001 0.00000 -0.00002 1.04715 D15 -1.04723 0.00000 -0.00004 0.00001 -0.00002 -1.04725 D16 -1.04721 0.00000 -0.00004 0.00000 -0.00004 -1.04724 D17 3.14156 0.00000 -0.00002 0.00000 -0.00002 3.14154 D18 1.04717 0.00000 -0.00004 0.00001 -0.00003 1.04714 D19 1.04720 0.00000 -0.00007 0.00000 -0.00007 1.04713 D20 -3.14156 0.00000 -0.00010 0.00001 -0.00009 3.14154 D21 -1.04717 0.00000 -0.00007 0.00000 -0.00008 -1.04725 D22 -3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14153 D23 -1.04714 0.00000 -0.00011 0.00001 -0.00010 -1.04724 D24 1.04725 0.00000 -0.00009 0.00000 -0.00009 1.04715 D25 -1.04718 0.00000 -0.00007 0.00000 -0.00007 -1.04725 D26 1.04725 0.00000 -0.00010 0.00001 -0.00009 1.04716 D27 -3.14155 0.00000 -0.00008 -0.00001 -0.00008 3.14155 D28 1.04719 0.00000 -0.00014 0.00002 -0.00012 1.04707 D29 -1.04721 0.00000 -0.00013 0.00001 -0.00012 -1.04733 D30 3.14158 0.00000 -0.00014 0.00002 -0.00012 3.14146 D31 3.14157 0.00000 -0.00011 0.00002 -0.00010 3.14147 D32 1.04717 0.00000 -0.00010 0.00001 -0.00010 1.04707 D33 -1.04723 0.00000 -0.00012 0.00002 -0.00010 -1.04733 D34 -1.04720 0.00000 -0.00014 0.00002 -0.00012 -1.04732 D35 3.14158 0.00000 -0.00013 0.00001 -0.00012 3.14146 D36 1.04719 0.00000 -0.00014 0.00002 -0.00012 1.04707 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000193 0.000060 NO RMS Displacement 0.000062 0.000040 NO Predicted change in Energy=-2.520044D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021419 0.531212 1.232423 2 1 0 -0.389871 1.557176 1.222756 3 1 0 -0.390117 0.010087 2.116140 4 1 0 1.068689 0.525534 1.222928 5 6 0 -0.021635 -1.603495 0.000078 6 1 0 -0.390268 -2.108078 0.893363 7 1 0 -0.390272 -2.108176 -0.893152 8 1 0 1.068473 -1.592581 0.000075 9 6 0 -2.034014 -0.180141 -0.000062 10 1 0 -2.386844 0.851348 -0.000062 11 1 0 -2.386995 -0.695811 -0.893340 12 1 0 -2.387076 -0.695820 0.893178 13 6 0 -0.021292 0.531102 -1.232436 14 1 0 1.068814 0.525556 -1.222746 15 1 0 -0.389777 0.009809 -2.116142 16 1 0 -0.389838 1.557037 -1.223005 17 7 0 -0.524590 -0.180335 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090167 1.786511 0.000000 4 H 1.090164 1.786528 1.786512 0.000000 5 C 2.464882 3.408868 2.686474 2.686435 0.000000 6 H 2.686422 3.680026 2.445773 3.028709 1.090162 7 H 3.408883 4.232242 3.680064 3.680052 1.090163 8 H 2.686455 3.680039 3.028821 2.445768 1.090163 9 C 2.464869 2.686403 2.686428 3.408877 2.464874 10 H 2.686399 2.445686 3.028688 3.680023 3.408881 11 H 3.408871 3.679989 3.680052 4.232260 2.686450 12 H 2.686452 3.028769 2.445769 3.680048 2.686412 13 C 2.464859 2.686381 3.408878 2.686429 2.464872 14 H 2.686354 3.028611 3.679993 2.445674 2.686492 15 H 3.408876 3.680025 4.232282 3.680011 2.686386 16 H 2.686481 2.445761 3.680074 3.028843 3.408881 17 N 1.509417 2.128901 2.128938 2.128928 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786513 1.786513 0.000000 9 C 2.686457 2.686413 3.408872 0.000000 10 H 3.680045 3.680040 4.232258 1.090164 0.000000 11 H 3.028816 2.445748 3.680034 1.090164 1.786518 12 H 2.445754 3.028688 3.680031 1.090164 1.786507 13 C 3.408876 2.686456 2.686392 2.464885 2.686473 14 H 3.680064 3.028879 2.445771 3.408886 3.680037 15 H 3.680023 2.445724 3.028617 2.686520 3.028904 16 H 4.232267 3.680026 3.680039 2.686390 2.445735 17 N 2.128927 2.128929 2.128917 1.509424 2.128934 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686420 3.408886 0.000000 14 H 3.680063 4.232266 1.090164 0.000000 15 H 2.445818 3.680098 1.090166 1.786516 0.000000 16 H 3.028637 3.680021 1.090164 1.786511 1.786507 17 N 2.128927 2.128929 1.509423 2.128928 2.128943 16 17 16 H 0.000000 17 N 2.128936 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 -0.181436 -0.974027 1.138723 2 1 0 -0.262843 -1.981958 0.731412 3 1 0 0.681770 -0.907314 1.801210 4 1 0 -1.090500 -0.716111 1.682358 5 6 0 0.114251 1.401113 0.549719 6 1 0 0.975121 1.449429 1.216818 7 1 0 0.244910 2.096195 -0.279885 8 1 0 -0.797146 1.640599 1.097859 9 6 0 1.256213 -0.345410 -0.762220 10 1 0 1.163688 -1.358259 -1.154692 11 1 0 1.377938 0.363201 -1.581677 12 1 0 2.108260 -0.283488 -0.084991 13 6 0 -1.189028 -0.081674 -0.926221 14 1 0 -2.090299 0.169178 -0.366542 15 1 0 -1.048383 0.625007 -1.744319 16 1 0 -1.262540 -1.096513 -1.317573 17 7 0 0.000003 0.000003 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174794 4.6174711 4.6174228 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 213.0905134991 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990255 0.046824 -0.090236 0.095184 Ang= 16.01 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) = -214.181273601 A.U. after 6 cycles NFock= 6 Conv=0.70D-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 -0.000001259 -0.000001828 0.000009370 2 1 0.000000521 0.000003659 0.000004656 3 1 -0.000001292 0.000001299 -0.000002741 4 1 -0.000001719 -0.000001087 -0.000000865 5 6 -0.000000818 -0.000000868 0.000003313 6 1 -0.000000137 -0.000002498 0.000000128 7 1 0.000001170 0.000001282 -0.000002884 8 1 0.000000141 -0.000000060 -0.000000745 9 6 -0.000006696 -0.000000340 -0.000004031 10 1 -0.000000418 0.000000578 -0.000000529 11 1 0.000002243 0.000001217 0.000001459 12 1 -0.000000409 -0.000003098 0.000000290 13 6 0.000000190 0.000001644 0.000001851 14 1 -0.000000601 0.000001478 0.000000886 15 1 -0.000000818 -0.000003941 0.000003527 16 1 0.000001017 -0.000003378 0.000006356 17 7 0.000008886 0.000005940 -0.000020041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020041 RMS 0.000004111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012353 RMS 0.000002723 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= -5.41D-09 DEPred=-2.52D-09 R= 2.15D+00 Trust test= 2.15D+00 RLast= 5.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00259 0.00350 0.00697 0.04244 Eigenvalues --- 0.04618 0.05163 0.05463 0.05727 0.05802 Eigenvalues --- 0.05829 0.05899 0.06240 0.06470 0.07112 Eigenvalues --- 0.10073 0.11751 0.14074 0.14813 0.15552 Eigenvalues --- 0.15998 0.16000 0.16284 0.16418 0.16987 Eigenvalues --- 0.18594 0.19503 0.27179 0.27674 0.30817 Eigenvalues --- 0.32409 0.33945 0.35691 0.36954 0.37143 Eigenvalues --- 0.37204 0.37230 0.37230 0.37334 0.37595 Eigenvalues --- 0.37982 0.38784 0.58504 0.61975 1.35229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.45464721D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91718 -0.16201 0.10188 0.22491 -0.08197 Iteration 1 RMS(Cart)= 0.00007135 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 2.06012 R2 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.85238 0.00001 0.00000 0.00002 0.00002 2.85240 R5 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00001 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 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 0.00000 -0.00002 -0.00002 2.85237 A1 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A2 1.92068 0.00000 0.00000 -0.00002 -0.00002 1.92065 A3 1.90047 0.00001 0.00000 0.00007 0.00007 1.90055 A4 1.92065 0.00000 0.00000 0.00002 0.00002 1.92066 A5 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90050 A6 1.90051 0.00000 0.00000 -0.00004 -0.00004 1.90047 A7 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90051 0.00000 0.00000 0.00006 0.00005 1.90056 A10 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90049 0.00000 0.00000 -0.00002 -0.00002 1.90048 A13 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A14 1.92064 0.00000 0.00000 0.00005 0.00005 1.92069 A15 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A16 1.92066 0.00000 0.00000 -0.00003 -0.00003 1.92063 A17 1.90050 0.00000 0.00000 0.00003 0.00002 1.90052 A18 1.90050 0.00000 0.00000 -0.00003 -0.00002 1.90048 A19 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92062 A20 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A21 1.90050 0.00000 0.00000 0.00004 0.00004 1.90054 A22 1.92064 0.00001 0.00000 0.00002 0.00003 1.92066 A23 1.90052 -0.00001 0.00000 -0.00001 -0.00001 1.90051 A24 1.90051 -0.00001 0.00000 0.00000 -0.00001 1.90051 A25 1.91065 0.00000 0.00000 0.00003 0.00003 1.91068 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A27 1.91062 0.00000 0.00000 0.00002 0.00003 1.91065 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 D1 3.14158 0.00000 -0.00001 -0.00003 -0.00005 3.14153 D2 -1.04721 0.00000 -0.00002 -0.00002 -0.00004 -1.04724 D3 1.04719 0.00000 -0.00001 -0.00005 -0.00007 1.04712 D4 -1.04723 0.00000 -0.00001 -0.00001 -0.00003 -1.04725 D5 1.04717 0.00000 -0.00002 0.00000 -0.00001 1.04716 D6 3.14156 0.00000 -0.00001 -0.00003 -0.00005 3.14152 D7 1.04717 0.00000 -0.00001 -0.00003 -0.00004 1.04713 D8 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D9 -1.04722 0.00000 -0.00001 -0.00005 -0.00006 -1.04728 D10 1.04715 0.00000 0.00000 0.00003 0.00003 1.04717 D11 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D12 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D13 3.14155 0.00000 0.00000 0.00004 0.00003 3.14159 D14 1.04715 0.00000 0.00000 0.00001 0.00001 1.04717 D15 -1.04725 0.00000 0.00000 0.00008 0.00008 -1.04717 D16 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D18 1.04714 0.00000 0.00000 0.00004 0.00004 1.04719 D19 1.04713 0.00000 0.00002 -0.00013 -0.00011 1.04702 D20 3.14154 0.00000 0.00001 -0.00009 -0.00007 3.14146 D21 -1.04725 0.00000 0.00001 -0.00013 -0.00012 -1.04737 D22 3.14153 0.00000 0.00002 -0.00014 -0.00012 3.14141 D23 -1.04724 0.00000 0.00001 -0.00010 -0.00008 -1.04733 D24 1.04715 0.00000 0.00001 -0.00015 -0.00013 1.04702 D25 -1.04725 0.00000 0.00002 -0.00017 -0.00016 -1.04741 D26 1.04716 0.00000 0.00001 -0.00013 -0.00012 1.04704 D27 3.14155 0.00000 0.00001 -0.00018 -0.00017 3.14139 D28 1.04707 0.00000 -0.00001 0.00015 0.00014 1.04721 D29 -1.04733 0.00000 -0.00002 0.00011 0.00009 -1.04724 D30 3.14146 0.00000 -0.00001 0.00015 0.00014 -3.14159 D31 3.14147 0.00000 -0.00001 0.00013 0.00012 3.14159 D32 1.04707 0.00000 -0.00002 0.00008 0.00007 1.04714 D33 -1.04733 0.00000 -0.00001 0.00013 0.00012 -1.04721 D34 -1.04732 0.00000 -0.00002 0.00015 0.00014 -1.04718 D35 3.14146 0.00000 -0.00002 0.00011 0.00009 3.14155 D36 1.04707 0.00000 -0.00001 0.00015 0.00014 1.04720 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000236 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-1.412846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021432 0.531259 1.232446 2 1 0 -0.389820 1.557252 1.222796 3 1 0 -0.390167 0.010153 2.116146 4 1 0 1.068671 0.525536 1.222952 5 6 0 -0.021626 -1.603494 0.000097 6 1 0 -0.390264 -2.108143 0.893356 7 1 0 -0.390228 -2.108156 -0.893151 8 1 0 1.068483 -1.592567 0.000100 9 6 0 -2.034001 -0.180142 -0.000081 10 1 0 -2.386832 0.851344 0.000000 11 1 0 -2.386977 -0.695723 -0.893408 12 1 0 -2.387059 -0.695946 0.893092 13 6 0 -0.021317 0.531075 -1.232435 14 1 0 1.068791 0.525459 -1.222865 15 1 0 -0.389898 0.009801 -2.116109 16 1 0 -0.389778 1.557037 -1.222961 17 7 0 -0.524578 -0.180325 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090157 1.786502 0.000000 4 H 1.090159 1.786514 1.786511 0.000000 5 C 2.464924 3.408941 2.686511 2.686427 0.000000 6 H 2.686533 3.680170 2.445893 3.028760 1.090173 7 H 3.408912 4.232311 3.680095 3.680029 1.090158 8 H 2.686489 3.680080 3.028864 2.445757 1.090163 9 C 2.464883 2.686503 2.686414 3.408865 2.464870 10 H 2.686353 2.445730 3.028589 3.679981 3.408875 11 H 3.408892 3.680062 3.680072 4.232252 2.686501 12 H 2.686519 3.028955 2.445816 3.680067 2.686328 13 C 2.464880 2.686446 3.408871 2.686452 2.464857 14 H 2.686479 3.028762 3.680093 2.445817 2.686463 15 H 3.408886 3.680067 4.232255 3.680045 2.686387 16 H 2.686432 2.445757 3.680011 3.028788 3.408865 17 N 1.509426 2.128968 2.128923 2.128903 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786507 0.000000 8 H 1.786523 1.786495 0.000000 9 C 2.686502 2.686411 3.408863 0.000000 10 H 3.680073 3.680053 4.232245 1.090162 0.000000 11 H 3.028915 2.445808 3.680066 1.090160 1.786503 12 H 2.445709 3.028587 3.679963 1.090166 1.786538 13 C 3.408897 2.686401 2.686384 2.464837 2.686471 14 H 3.680094 3.028758 2.445747 3.408869 3.680072 15 H 3.680023 2.445684 3.028663 2.686396 3.028837 16 H 4.232298 3.680002 3.680001 2.686390 2.445784 17 N 2.128982 2.128931 2.128912 1.509423 2.128928 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686321 3.408838 0.000000 14 H 3.679967 4.232257 1.090164 0.000000 15 H 2.445625 3.679948 1.090165 1.786495 0.000000 16 H 3.028586 3.680046 1.090161 1.786499 1.786520 17 N 2.128941 2.128913 1.509410 2.128947 2.128923 16 17 16 H 0.000000 17 N 2.128918 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 -1.346741 0.681684 -0.004742 2 1 0 -2.124821 -0.074589 -0.110134 3 1 0 -1.473359 1.219614 0.934961 4 1 0 -1.386774 1.378245 -0.842386 5 6 0 1.087938 1.036164 0.145374 6 1 0 0.942510 1.571457 1.083878 7 1 0 2.055559 0.534021 0.147684 8 1 0 1.028987 1.729896 -0.693504 9 6 0 0.069720 -0.968298 1.155794 10 1 0 -0.719430 -1.711696 1.041540 11 1 0 1.045193 -1.454990 1.150166 12 1 0 -0.067664 -0.417470 2.086479 13 6 0 0.189081 -0.749562 -1.296415 14 1 0 0.137087 -0.041981 -2.124113 15 1 0 1.163707 -1.237804 -1.282912 16 1 0 -0.600885 -1.494762 -1.391718 17 7 0 -0.000013 0.000018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175337 4.6174231 4.6173860 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 213.0903454470 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.631577 0.373091 0.543966 0.407449 Ang= 101.67 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) = -214.181272132 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 0.000006673 -0.000003140 -0.000003686 2 1 -0.000001212 -0.000003619 -0.000004910 3 1 -0.000001230 -0.000004301 0.000002550 4 1 0.000003026 0.000001736 0.000002559 5 6 -0.000000321 0.000006211 0.000010089 6 1 0.000000902 0.000007075 -0.000000674 7 1 -0.000002203 0.000001545 -0.000004701 8 1 0.000005496 -0.000007518 0.000002898 9 6 0.000008349 -0.000004097 0.000011545 10 1 -0.000005143 0.000002706 0.000001121 11 1 0.000000149 -0.000000970 -0.000002438 12 1 -0.000003302 0.000001711 -0.000001519 13 6 0.000008235 0.000000012 -0.000005273 14 1 0.000000021 -0.000000722 0.000005668 15 1 -0.000001951 0.000003242 -0.000001020 16 1 -0.000003604 0.000001584 0.000000159 17 7 -0.000013885 -0.000001456 -0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013885 RMS 0.000004957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013254 RMS 0.000003685 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= 1.47D-06 DEPred=-1.41D-09 R=-1.04D+03 Trust test=-1.04D+03 RLast= 5.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00224 0.00408 0.00652 0.04682 Eigenvalues --- 0.05275 0.05355 0.05662 0.05780 0.05824 Eigenvalues --- 0.05897 0.06116 0.06464 0.06723 0.07697 Eigenvalues --- 0.11744 0.12843 0.14796 0.15317 0.15592 Eigenvalues --- 0.15993 0.16020 0.16442 0.16968 0.19189 Eigenvalues --- 0.20292 0.23464 0.25760 0.28806 0.30719 Eigenvalues --- 0.33854 0.34087 0.35664 0.36231 0.37016 Eigenvalues --- 0.37201 0.37219 0.37230 0.37363 0.37655 Eigenvalues --- 0.38594 0.41010 0.51343 0.58662 0.72363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.00071906D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.31097 0.48794 0.00102 -0.14326 0.34333 Iteration 1 RMS(Cart)= 0.00004811 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 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R2 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R3 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R4 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R5 2.06013 0.00000 -0.00002 0.00001 -0.00001 2.06012 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R7 2.06011 0.00001 0.00000 0.00000 0.00000 2.06011 R8 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 A1 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A2 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92067 A3 1.90055 -0.00001 -0.00006 0.00001 -0.00005 1.90050 A4 1.92066 0.00000 -0.00001 0.00001 -0.00001 1.92065 A5 1.90050 0.00000 0.00002 0.00000 0.00001 1.90051 A6 1.90047 0.00001 0.00003 -0.00001 0.00002 1.90049 A7 1.92064 0.00001 0.00002 0.00000 0.00002 1.92066 A8 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A9 1.90056 -0.00001 -0.00004 0.00000 -0.00004 1.90052 A10 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A11 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A12 1.90048 0.00001 0.00001 0.00001 0.00002 1.90050 A13 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A14 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92066 A15 1.90050 0.00001 0.00001 0.00001 0.00001 1.90051 A16 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A17 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90051 A18 1.90048 0.00001 0.00002 0.00000 0.00002 1.90050 A19 1.92062 0.00000 0.00003 0.00000 0.00003 1.92065 A20 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A21 1.90054 -0.00001 -0.00003 0.00000 -0.00003 1.90051 A22 1.92066 0.00000 -0.00002 0.00001 -0.00001 1.92065 A23 1.90051 0.00000 0.00000 0.00000 0.00001 1.90051 A24 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90050 A25 1.91068 0.00000 -0.00002 -0.00001 -0.00003 1.91065 A26 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A27 1.91065 0.00000 -0.00002 0.00000 -0.00002 1.91063 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91062 0.00001 0.00001 0.00001 0.00002 1.91064 A30 1.91060 0.00000 0.00003 0.00000 0.00004 1.91063 D1 3.14153 0.00000 0.00001 0.00003 0.00003 3.14156 D2 -1.04724 0.00000 -0.00001 0.00002 0.00001 -1.04723 D3 1.04712 0.00000 0.00002 0.00002 0.00004 1.04716 D4 -1.04725 0.00000 -0.00001 0.00003 0.00002 -1.04723 D5 1.04716 0.00000 -0.00002 0.00002 0.00000 1.04716 D6 3.14152 0.00000 0.00001 0.00002 0.00003 3.14155 D7 1.04713 0.00000 0.00000 0.00003 0.00003 1.04716 D8 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14155 D9 -1.04728 0.00000 0.00002 0.00002 0.00004 -1.04724 D10 1.04717 0.00000 -0.00002 0.00000 -0.00001 1.04716 D11 -1.04725 0.00000 0.00000 0.00001 0.00002 -1.04723 D12 -3.14158 0.00000 -0.00005 0.00001 -0.00004 3.14156 D13 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D14 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D15 -1.04717 0.00000 -0.00005 0.00000 -0.00005 -1.04722 D16 -1.04724 0.00000 0.00001 0.00000 0.00001 -1.04724 D17 3.14152 0.00000 0.00002 0.00001 0.00003 3.14155 D18 1.04719 0.00000 -0.00003 0.00000 -0.00002 1.04716 D19 1.04702 0.00000 0.00011 -0.00003 0.00008 1.04710 D20 3.14146 0.00000 0.00008 -0.00004 0.00004 3.14151 D21 -1.04737 0.00000 0.00011 -0.00003 0.00009 -1.04728 D22 3.14141 0.00000 0.00012 -0.00003 0.00009 3.14150 D23 -1.04733 0.00000 0.00009 -0.00004 0.00005 -1.04728 D24 1.04702 0.00000 0.00012 -0.00003 0.00009 1.04711 D25 -1.04741 0.00000 0.00014 -0.00004 0.00010 -1.04731 D26 1.04704 0.00000 0.00011 -0.00005 0.00006 1.04710 D27 3.14139 0.00000 0.00015 -0.00004 0.00011 3.14149 D28 1.04721 0.00000 -0.00011 0.00001 -0.00009 1.04712 D29 -1.04724 0.00000 -0.00007 0.00002 -0.00006 -1.04730 D30 -3.14159 0.00000 -0.00010 0.00001 -0.00009 3.14150 D31 3.14159 0.00000 -0.00009 0.00002 -0.00008 3.14151 D32 1.04714 0.00000 -0.00006 0.00002 -0.00004 1.04710 D33 -1.04721 0.00000 -0.00009 0.00001 -0.00008 -1.04729 D34 -1.04718 0.00000 -0.00011 0.00002 -0.00009 -1.04727 D35 3.14155 0.00000 -0.00007 0.00002 -0.00005 3.14150 D36 1.04720 0.00000 -0.00010 0.00002 -0.00009 1.04712 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000158 0.000060 NO RMS Displacement 0.000048 0.000040 NO Predicted change in Energy=-2.197753D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021419 0.531229 1.232427 2 1 0 -0.389843 1.557207 1.222767 3 1 0 -0.390130 0.010110 2.116137 4 1 0 1.068688 0.525533 1.222928 5 6 0 -0.021633 -1.603493 0.000088 6 1 0 -0.390281 -2.108092 0.893365 7 1 0 -0.390254 -2.108162 -0.893153 8 1 0 1.068478 -1.592590 0.000098 9 6 0 -2.034012 -0.180145 -0.000069 10 1 0 -2.386855 0.851341 -0.000043 11 1 0 -2.386993 -0.695788 -0.893361 12 1 0 -2.387069 -0.695874 0.893147 13 6 0 -0.021300 0.531097 -1.232438 14 1 0 1.068808 0.525525 -1.222781 15 1 0 -0.389818 0.009813 -2.116135 16 1 0 -0.389816 1.557042 -1.222979 17 7 0 -0.524584 -0.180330 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090164 1.786511 0.000000 4 H 1.090163 1.786523 1.786514 0.000000 5 C 2.464893 3.408893 2.686479 2.686427 0.000000 6 H 2.686454 3.680071 2.445802 3.028726 1.090167 7 H 3.408888 4.232263 3.680069 3.680036 1.090162 8 H 2.686469 3.680060 3.028829 2.445763 1.090165 9 C 2.464879 2.686450 2.686424 3.408878 2.464871 10 H 2.686399 2.445724 3.028662 3.680025 3.408883 11 H 3.408883 3.680026 3.680059 4.232261 2.686468 12 H 2.686483 3.028850 2.445789 3.680060 2.686375 13 C 2.464865 2.686402 3.408873 2.686434 2.464872 14 H 2.686387 3.028653 3.680018 2.445710 2.686483 15 H 3.408880 3.680040 4.232273 3.680021 2.686395 16 H 2.686452 2.445746 3.680040 3.028813 3.408875 17 N 1.509424 2.128930 2.128937 2.128921 1.509422 6 7 8 9 10 6 H 0.000000 7 H 1.786518 0.000000 8 H 1.786518 1.786509 0.000000 9 C 2.686458 2.686408 3.408877 0.000000 10 H 3.680044 3.680043 4.232271 1.090165 0.000000 11 H 3.028837 2.445765 3.680055 1.090162 1.786512 12 H 2.445715 3.028645 3.680005 1.090165 1.786522 13 C 3.408886 2.686435 2.686411 2.464875 2.686486 14 H 3.680075 3.028832 2.445781 3.408883 3.680061 15 H 3.680029 2.445712 3.028657 2.686484 3.028890 16 H 4.232270 3.680014 3.680043 2.686392 2.445761 17 N 2.128944 2.128922 2.128926 1.509428 2.128943 11 12 13 14 15 11 H 0.000000 12 H 1.786508 0.000000 13 C 2.686397 3.408875 0.000000 14 H 3.680039 4.232263 1.090164 0.000000 15 H 2.445764 3.680052 1.090167 1.786513 0.000000 16 H 3.028631 3.680032 1.090163 1.786508 1.786518 17 N 2.128935 2.128930 1.509414 2.128926 2.128932 16 17 16 H 0.000000 17 N 2.128921 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 -1.154906 -0.251418 0.938801 2 1 0 -1.963708 -0.727202 0.383887 3 1 0 -0.819285 -0.905060 1.744138 4 1 0 -1.491899 0.701633 1.346950 5 6 0 1.128277 0.659179 0.755538 6 1 0 1.446201 -0.001471 1.562341 7 1 0 1.956576 0.836260 0.069233 8 1 0 0.773551 1.605186 1.165051 9 6 0 0.477364 -1.312246 -0.573140 10 1 0 -0.344116 -1.779885 -1.116228 11 1 0 1.310657 -1.119833 -1.249197 12 1 0 0.800443 -1.957577 0.243946 13 6 0 -0.450735 0.904479 -1.121199 14 1 0 -0.793311 1.848530 -0.697091 15 1 0 0.389836 1.079766 -1.792898 16 1 0 -1.264938 0.419655 -1.660156 17 7 0 -0.000001 0.000005 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174798 4.6174455 4.6174190 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 213.0903050701 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.799623 -0.556846 -0.205822 -0.090347 Ang= -73.81 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) = -214.181272824 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000001432 0.000000022 -0.000005206 2 1 -0.000001456 0.000002626 -0.000001893 3 1 0.000001346 -0.000001554 0.000002890 4 1 -0.000000317 0.000001583 -0.000003901 5 6 0.000003835 -0.000006016 0.000006387 6 1 0.000002369 0.000006177 -0.000001957 7 1 -0.000001918 -0.000005305 0.000001439 8 1 0.000002007 -0.000002872 0.000000246 9 6 0.000003932 -0.000006752 -0.000001643 10 1 0.000003326 -0.000003256 0.000002550 11 1 0.000002953 0.000000790 -0.000000530 12 1 -0.000002467 0.000003416 0.000000892 13 6 0.000002226 -0.000001567 -0.000003097 14 1 -0.000000461 -0.000003185 -0.000003319 15 1 0.000001346 -0.000000044 0.000000074 16 1 -0.000001587 -0.000001542 0.000001891 17 7 -0.000013701 0.000017477 0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017477 RMS 0.000004308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009654 RMS 0.000002738 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= -6.93D-07 DEPred=-2.20D-09 R= 3.15D+02 Trust test= 3.15D+02 RLast= 3.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00268 0.00488 0.01025 0.02365 Eigenvalues --- 0.04089 0.04982 0.05228 0.05666 0.05725 Eigenvalues --- 0.05808 0.06001 0.06295 0.06589 0.08658 Eigenvalues --- 0.09089 0.10681 0.12555 0.14989 0.15302 Eigenvalues --- 0.15355 0.16007 0.16237 0.16856 0.18080 Eigenvalues --- 0.20249 0.21948 0.27413 0.28858 0.31897 Eigenvalues --- 0.32156 0.34886 0.36040 0.36407 0.37171 Eigenvalues --- 0.37199 0.37227 0.37338 0.37501 0.37878 Eigenvalues --- 0.40636 0.46612 0.51086 0.76388 0.99210 Eigenvalue 1 is 3.34D-05 Eigenvector: D26 D25 D23 D7 D20 1 0.28365 0.25785 0.25215 -0.24295 0.24074 D4 D22 D8 D19 D1 1 -0.22940 0.22635 -0.21820 0.21494 -0.20914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.30972304D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.34621 0.30888 1.15339 -0.09456 -0.02150 Iteration 1 RMS(Cart)= 0.00006918 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 0.00002 0.00001 2.06013 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 2.85240 -0.00001 -0.00001 0.00005 0.00004 2.85244 R5 2.06012 -0.00001 -0.00001 0.00002 0.00001 2.06013 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 -0.00001 0.00002 0.00002 2.06013 R8 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.85241 -0.00001 -0.00001 0.00003 0.00001 2.85242 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00002 -0.00002 0.00000 2.85238 A1 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A2 1.92067 0.00000 0.00001 -0.00002 -0.00002 1.92065 A3 1.90050 0.00000 -0.00001 0.00005 0.00004 1.90054 A4 1.92065 0.00000 -0.00001 0.00003 0.00003 1.92068 A5 1.90051 0.00000 0.00000 -0.00003 -0.00002 1.90049 A6 1.90049 0.00000 0.00001 -0.00004 -0.00003 1.90046 A7 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A8 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A9 1.90052 -0.00001 0.00000 -0.00001 -0.00002 1.90050 A10 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92064 A11 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90048 A12 1.90050 0.00001 -0.00001 0.00007 0.00006 1.90056 A13 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92063 A14 1.92066 0.00000 -0.00001 0.00005 0.00004 1.92070 A15 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90053 A16 1.92064 0.00000 0.00002 0.00000 0.00001 1.92065 A17 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90048 A18 1.90050 0.00001 0.00000 -0.00002 -0.00002 1.90048 A19 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A20 1.92064 0.00000 0.00000 0.00003 0.00004 1.92068 A21 1.90051 0.00000 0.00000 -0.00002 -0.00001 1.90049 A22 1.92065 0.00000 -0.00002 0.00005 0.00003 1.92069 A23 1.90051 0.00000 0.00000 -0.00002 -0.00001 1.90050 A24 1.90050 -0.00001 0.00001 -0.00007 -0.00006 1.90044 A25 1.91065 0.00000 0.00001 -0.00005 -0.00004 1.91061 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91062 0.00000 0.00001 -0.00003 -0.00002 1.91061 A29 1.91064 0.00000 -0.00001 0.00005 0.00004 1.91068 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 3.14156 0.00000 0.00002 0.00013 0.00015 -3.14148 D2 -1.04723 0.00000 0.00003 0.00007 0.00010 -1.04713 D3 1.04716 0.00000 0.00003 0.00009 0.00012 1.04728 D4 -1.04723 0.00000 0.00001 0.00015 0.00016 -1.04708 D5 1.04716 0.00000 0.00002 0.00009 0.00011 1.04727 D6 3.14155 0.00000 0.00002 0.00011 0.00013 -3.14151 D7 1.04716 0.00000 0.00001 0.00015 0.00016 1.04732 D8 3.14155 0.00000 0.00002 0.00009 0.00012 -3.14152 D9 -1.04724 0.00000 0.00002 0.00011 0.00013 -1.04711 D10 1.04716 0.00000 -0.00001 0.00001 -0.00001 1.04716 D11 -1.04723 0.00000 -0.00002 0.00005 0.00003 -1.04721 D12 3.14156 0.00000 -0.00002 0.00002 0.00000 3.14156 D13 3.14157 0.00000 -0.00002 -0.00003 -0.00004 3.14153 D14 1.04718 0.00000 -0.00003 0.00002 -0.00001 1.04717 D15 -1.04722 0.00000 -0.00002 -0.00001 -0.00004 -1.04725 D16 -1.04724 0.00000 -0.00001 -0.00001 -0.00002 -1.04726 D17 3.14155 0.00000 -0.00002 0.00003 0.00001 3.14157 D18 1.04716 0.00000 -0.00002 0.00000 -0.00001 1.04715 D19 1.04710 0.00000 0.00000 -0.00004 -0.00004 1.04706 D20 3.14151 0.00000 0.00001 -0.00011 -0.00010 3.14141 D21 -1.04728 0.00000 0.00000 -0.00005 -0.00005 -1.04734 D22 3.14150 0.00000 0.00000 -0.00007 -0.00007 3.14143 D23 -1.04728 0.00000 0.00001 -0.00014 -0.00013 -1.04741 D24 1.04711 0.00000 0.00000 -0.00009 -0.00008 1.04703 D25 -1.04731 0.00000 0.00002 -0.00010 -0.00008 -1.04739 D26 1.04710 0.00000 0.00003 -0.00017 -0.00014 1.04696 D27 3.14149 0.00000 0.00002 -0.00012 -0.00010 3.14140 D28 1.04712 0.00000 -0.00003 0.00007 0.00004 1.04715 D29 -1.04730 0.00000 -0.00003 0.00009 0.00006 -1.04724 D30 3.14150 0.00000 -0.00003 0.00008 0.00005 3.14155 D31 3.14151 0.00000 -0.00003 0.00008 0.00005 3.14156 D32 1.04710 0.00000 -0.00003 0.00010 0.00007 1.04717 D33 -1.04729 0.00000 -0.00003 0.00009 0.00006 -1.04722 D34 -1.04727 0.00000 -0.00004 0.00008 0.00004 -1.04723 D35 3.14150 0.00000 -0.00004 0.00010 0.00006 3.14157 D36 1.04712 0.00000 -0.00004 0.00009 0.00005 1.04717 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000211 0.000060 NO RMS Displacement 0.000069 0.000040 NO Predicted change in Energy=-2.407844D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021410 0.531244 1.232423 2 1 0 -0.389910 1.557202 1.222863 3 1 0 -0.390033 0.010029 2.116113 4 1 0 1.068698 0.525645 1.222836 5 6 0 -0.021637 -1.603493 0.000129 6 1 0 -0.390320 -2.108039 0.893426 7 1 0 -0.390284 -2.108192 -0.893093 8 1 0 1.068484 -1.592664 0.000150 9 6 0 -2.034015 -0.180142 -0.000095 10 1 0 -2.386882 0.851339 -0.000019 11 1 0 -2.386971 -0.695720 -0.893432 12 1 0 -2.387048 -0.695960 0.893083 13 6 0 -0.021288 0.531107 -1.232465 14 1 0 1.068818 0.525485 -1.222812 15 1 0 -0.389857 0.009844 -2.116154 16 1 0 -0.389796 1.557055 -1.222927 17 7 0 -0.524580 -0.180315 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090172 0.000000 3 H 1.090163 1.786516 0.000000 4 H 1.090165 1.786519 1.786533 0.000000 5 C 2.464883 3.408915 2.686365 2.686461 0.000000 6 H 2.686415 3.680017 2.445644 3.028785 1.090171 7 H 3.408887 4.232303 3.679971 3.680065 1.090169 8 H 2.686512 3.680163 3.028729 2.445852 1.090175 9 C 2.464904 2.686462 2.686481 3.408890 2.464872 10 H 2.686417 2.445728 3.028733 3.680012 3.408898 11 H 3.408896 3.680029 3.680109 4.232253 2.686504 12 H 2.686526 3.028871 2.445873 3.680114 2.686289 13 C 2.464888 2.686520 3.408881 2.686374 2.464915 14 H 2.686412 3.028804 3.679995 2.445648 2.686490 15 H 3.408897 3.680130 4.232267 3.679985 2.686465 16 H 2.686399 2.445790 3.680010 3.028658 3.408881 17 N 1.509446 2.128981 2.128938 2.128921 1.509433 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786523 1.786521 0.000000 9 C 2.686429 2.686387 3.408918 0.000000 10 H 3.680003 3.680055 4.232340 1.090169 0.000000 11 H 3.028881 2.445779 3.680104 1.090159 1.786498 12 H 2.445586 3.028513 3.679960 1.090168 1.786551 13 C 3.408913 2.686490 2.686511 2.464890 2.686542 14 H 3.680081 3.028853 2.445852 3.408889 3.680118 15 H 3.680081 2.445803 3.028783 2.686457 3.028902 16 H 4.232241 3.680057 3.680112 2.686378 2.445791 17 N 2.128944 2.128923 2.128986 1.509435 2.128962 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686354 3.408881 0.000000 14 H 3.679987 4.232251 1.090163 0.000000 15 H 2.445676 3.680005 1.090167 1.786527 0.000000 16 H 3.028575 3.680026 1.090164 1.786530 1.786537 17 N 2.128923 2.128925 1.509413 2.128914 2.128921 16 17 16 H 0.000000 17 N 2.128874 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 -0.603632 1.139077 0.785191 2 1 0 -1.415704 0.752029 1.400990 3 1 0 0.167507 1.579564 1.417467 4 1 0 -0.986132 1.884703 0.087914 5 6 0 1.126967 0.521861 -0.857892 6 1 0 1.884611 0.967114 -0.212758 7 1 0 1.555755 -0.307789 -1.420287 8 1 0 0.731167 1.272333 -1.542448 9 6 0 0.534114 -1.041045 0.953583 10 1 0 -0.286782 -1.411114 1.568114 11 1 0 0.967302 -1.858619 0.377069 12 1 0 1.296532 -0.583698 1.584471 13 6 0 -1.057453 -0.619887 -0.880872 14 1 0 -1.436388 0.139471 -1.565152 15 1 0 -0.611748 -1.440645 -1.443160 16 1 0 -1.865995 -0.993309 -0.252165 17 7 0 -0.000014 -0.000011 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174477 4.6174181 4.6173415 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 213.0893400487 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766068 0.597973 -0.234921 0.019507 Ang= 80.00 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) = -214.181273195 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 -0.000000289 -0.000002109 -0.000011706 2 1 0.000000928 -0.000007404 -0.000003045 3 1 0.000000224 0.000000102 -0.000000742 4 1 -0.000002581 0.000000688 0.000004479 5 6 -0.000002533 -0.000000307 -0.000006084 6 1 0.000000719 0.000003068 -0.000000409 7 1 0.000000545 0.000000143 0.000002661 8 1 -0.000002678 0.000005006 -0.000001488 9 6 0.000008389 -0.000001506 0.000001963 10 1 -0.000004868 -0.000003356 0.000003182 11 1 -0.000001689 -0.000001986 -0.000002504 12 1 0.000000244 0.000006629 -0.000003479 13 6 -0.000003725 -0.000000295 -0.000002421 14 1 -0.000001992 -0.000002312 0.000001617 15 1 -0.000001032 0.000004778 0.000000049 16 1 0.000000954 -0.000001230 -0.000006438 17 7 0.000009383 0.000000091 0.000024365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024365 RMS 0.000005052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013677 RMS 0.000003420 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= -3.71D-07 DEPred=-2.41D-09 R= 1.54D+02 Trust test= 1.54D+02 RLast= 5.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00255 0.00414 0.00920 0.02713 Eigenvalues --- 0.04348 0.04969 0.05306 0.05765 0.05914 Eigenvalues --- 0.05968 0.06106 0.06404 0.07069 0.07443 Eigenvalues --- 0.09995 0.12117 0.13859 0.15069 0.15365 Eigenvalues --- 0.15916 0.16125 0.16867 0.18205 0.18738 Eigenvalues --- 0.20933 0.22321 0.27332 0.30464 0.31450 Eigenvalues --- 0.32157 0.35264 0.35845 0.36178 0.37059 Eigenvalues --- 0.37214 0.37266 0.37458 0.37876 0.38347 Eigenvalues --- 0.39651 0.42003 0.51754 0.64899 0.86993 Eigenvalue 1 is 3.53D-05 Eigenvector: D19 D25 D22 D8 D20 1 -0.27528 -0.26472 -0.25628 0.21133 -0.20721 D21 D5 D2 D26 D27 1 -0.20429 0.19965 0.19757 -0.19666 -0.19373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.58233251D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42282 0.25892 0.04898 0.00969 0.25960 Iteration 1 RMS(Cart)= 0.00009241 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 2.06013 -0.00001 -0.00001 0.00000 -0.00001 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 2.85244 -0.00001 -0.00003 0.00000 -0.00003 2.85241 R5 2.06013 0.00000 -0.00001 -0.00002 -0.00002 2.06010 R6 2.06012 0.00000 -0.00001 0.00001 0.00001 2.06013 R7 2.06013 0.00000 -0.00001 0.00001 -0.00001 2.06013 R8 2.85241 -0.00001 -0.00002 0.00002 0.00001 2.85242 R9 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06012 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R12 2.85242 0.00000 -0.00001 -0.00001 -0.00002 2.85240 R13 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R14 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00002 2.85239 A1 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92064 A2 1.92065 0.00000 0.00002 0.00000 0.00001 1.92066 A3 1.90054 -0.00001 -0.00003 0.00002 -0.00001 1.90053 A4 1.92068 0.00000 -0.00002 0.00000 -0.00003 1.92066 A5 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A6 1.90046 0.00001 0.00002 0.00001 0.00003 1.90049 A7 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92062 A8 1.92064 0.00000 0.00000 -0.00002 -0.00001 1.92063 A9 1.90050 0.00000 0.00001 -0.00002 -0.00002 1.90049 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90048 0.00000 0.00001 0.00003 0.00004 1.90052 A12 1.90056 -0.00001 -0.00004 0.00004 0.00000 1.90056 A13 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A14 1.92070 -0.00001 -0.00003 -0.00002 -0.00005 1.92065 A15 1.90053 0.00001 -0.00001 0.00002 0.00001 1.90054 A16 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92066 A17 1.90048 0.00000 0.00001 -0.00003 -0.00002 1.90046 A18 1.90048 0.00000 0.00002 0.00002 0.00003 1.90051 A19 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A20 1.92068 0.00000 -0.00002 0.00003 0.00001 1.92068 A21 1.90049 -0.00001 0.00000 0.00001 0.00001 1.90051 A22 1.92069 -0.00001 -0.00002 0.00000 -0.00002 1.92066 A23 1.90050 0.00000 0.00001 -0.00003 -0.00001 1.90049 A24 1.90044 0.00001 0.00005 -0.00002 0.00003 1.90046 A25 1.91061 0.00000 0.00003 -0.00003 0.00000 1.91061 A26 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A27 1.91063 0.00000 -0.00001 0.00004 0.00003 1.91066 A28 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 A29 1.91068 0.00000 -0.00003 -0.00001 -0.00003 1.91064 A30 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91064 D1 -3.14148 0.00000 -0.00011 -0.00004 -0.00015 3.14156 D2 -1.04713 0.00000 -0.00008 -0.00008 -0.00015 -1.04728 D3 1.04728 0.00000 -0.00009 -0.00004 -0.00013 1.04715 D4 -1.04708 0.00000 -0.00011 -0.00005 -0.00016 -1.04724 D5 1.04727 0.00000 -0.00008 -0.00008 -0.00016 1.04711 D6 -3.14151 0.00000 -0.00009 -0.00005 -0.00014 3.14153 D7 1.04732 0.00000 -0.00012 -0.00006 -0.00018 1.04714 D8 -3.14152 0.00000 -0.00009 -0.00009 -0.00018 3.14149 D9 -1.04711 0.00000 -0.00010 -0.00006 -0.00016 -1.04727 D10 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D11 -1.04721 0.00000 -0.00002 0.00002 -0.00001 -1.04721 D12 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D13 3.14153 0.00000 0.00003 -0.00003 0.00000 3.14153 D14 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D15 -1.04725 0.00000 0.00002 0.00000 0.00002 -1.04723 D16 -1.04726 0.00000 0.00002 0.00001 0.00003 -1.04723 D17 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14158 D18 1.04715 0.00000 0.00001 0.00004 0.00005 1.04720 D19 1.04706 0.00000 0.00004 0.00014 0.00018 1.04725 D20 3.14141 0.00000 0.00009 0.00011 0.00019 -3.14158 D21 -1.04734 0.00000 0.00006 0.00008 0.00014 -1.04720 D22 3.14143 0.00000 0.00007 0.00014 0.00020 -3.14155 D23 -1.04741 0.00000 0.00011 0.00010 0.00021 -1.04720 D24 1.04703 0.00000 0.00008 0.00008 0.00016 1.04719 D25 -1.04739 0.00000 0.00007 0.00014 0.00022 -1.04717 D26 1.04696 0.00000 0.00012 0.00011 0.00023 1.04719 D27 3.14140 0.00000 0.00009 0.00009 0.00018 3.14157 D28 1.04715 0.00000 0.00000 0.00006 0.00006 1.04721 D29 -1.04724 0.00000 -0.00001 0.00007 0.00006 -1.04718 D30 3.14155 0.00000 -0.00001 0.00010 0.00010 -3.14153 D31 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14157 D32 1.04717 0.00000 -0.00002 0.00007 0.00005 1.04722 D33 -1.04722 0.00000 -0.00002 0.00011 0.00009 -1.04714 D34 -1.04723 0.00000 0.00000 0.00003 0.00003 -1.04720 D35 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14159 D36 1.04717 0.00000 -0.00001 0.00007 0.00007 1.04724 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000338 0.000060 NO RMS Displacement 0.000092 0.000040 NO Predicted change in Energy=-1.478366D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021412 0.531224 1.232445 2 1 0 -0.389802 1.557215 1.222835 3 1 0 -0.390156 0.010071 2.116121 4 1 0 1.068694 0.525498 1.222966 5 6 0 -0.021618 -1.603469 0.000093 6 1 0 -0.390298 -2.108035 0.893366 7 1 0 -0.390247 -2.108180 -0.893134 8 1 0 1.068501 -1.592630 0.000136 9 6 0 -2.034003 -0.180157 -0.000086 10 1 0 -2.386905 0.851309 -0.000167 11 1 0 -2.386920 -0.695898 -0.893344 12 1 0 -2.387061 -0.695809 0.893175 13 6 0 -0.021306 0.531131 -1.232463 14 1 0 1.068795 0.525461 -1.222876 15 1 0 -0.389940 0.009894 -2.116130 16 1 0 -0.389773 1.557092 -1.222928 17 7 0 -0.524580 -0.180294 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090163 1.786509 0.000000 4 H 1.090162 1.786519 1.786515 0.000000 5 C 2.464875 3.408898 2.686431 2.686392 0.000000 6 H 2.686399 3.680028 2.445711 3.028661 1.090160 7 H 3.408897 4.232310 3.680027 3.680034 1.090172 8 H 2.686495 3.680104 3.028816 2.445768 1.090172 9 C 2.464898 2.686521 2.686401 3.408891 2.464856 10 H 2.686511 2.445906 3.028756 3.680132 3.408889 11 H 3.408876 3.680111 3.679992 4.232239 2.686367 12 H 2.686450 3.028835 2.445709 3.680027 2.686404 13 C 2.464908 2.686471 3.408896 2.686497 2.464896 14 H 2.686482 3.028782 3.680090 2.445842 2.686446 15 H 3.408893 3.680066 4.232251 3.680085 2.686448 16 H 2.686438 2.445762 3.680016 3.028813 3.408880 17 N 1.509430 2.128955 2.128923 2.128928 1.509437 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786503 1.786524 0.000000 9 C 2.686399 2.686399 3.408902 0.000000 10 H 3.680021 3.680028 4.232336 1.090166 0.000000 11 H 3.028690 2.445657 3.679995 1.090161 1.786510 12 H 2.445699 3.028689 3.680043 1.090166 1.786515 13 C 3.408886 2.686489 2.686511 2.464880 2.686471 14 H 3.680045 3.028795 2.445826 3.408881 3.680089 15 H 3.680039 2.445804 3.028814 2.686393 3.028720 16 H 4.232239 3.680079 3.680108 2.686423 2.445774 17 N 2.128928 2.128958 2.128991 1.509423 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686397 3.408888 0.000000 14 H 3.679983 4.232270 1.090158 0.000000 15 H 2.445664 3.680003 1.090158 1.786511 0.000000 16 H 3.028727 3.680029 1.090162 1.786528 1.786514 17 N 2.128897 2.128936 1.509422 2.128929 2.128913 16 17 16 H 0.000000 17 N 2.128899 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 1.201292 0.830211 0.382168 2 1 0 0.900295 1.562628 1.131451 3 1 0 1.969451 0.172748 0.789759 4 1 0 1.576863 1.337614 -0.506619 5 6 0 0.402479 -1.019341 -1.037926 6 1 0 1.176887 -1.662403 -0.619342 7 1 0 -0.471297 -1.613206 -1.306838 8 1 0 0.784215 -0.497579 -1.915717 9 6 0 -0.530990 -0.709065 1.222136 10 1 0 -0.818616 0.035197 1.964972 11 1 0 -1.397522 -1.305279 0.935600 12 1 0 0.250657 -1.354569 1.623152 13 6 0 -1.072781 0.898201 -0.566381 14 1 0 -0.679629 1.405125 -1.447803 15 1 0 -1.935120 0.289489 -0.838936 16 1 0 -1.356135 1.630028 0.190318 17 7 0 -0.000007 0.000025 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174628 4.6174275 4.6173645 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 213.0897482310 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762620 0.117257 -0.127903 0.623139 Ang= 80.61 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) = -214.181271365 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000006663 -0.000003622 -0.000005636 2 1 0.000000560 -0.000002611 -0.000001680 3 1 0.000003777 0.000002282 -0.000000711 4 1 -0.000001451 0.000002008 0.000002383 5 6 -0.000000038 0.000004418 -0.000008918 6 1 -0.000001138 -0.000004587 0.000003798 7 1 0.000001502 0.000007685 0.000001879 8 1 -0.000003457 0.000011008 0.000002906 9 6 0.000000363 0.000005593 -0.000001325 10 1 0.000001950 -0.000001633 0.000001996 11 1 -0.000007333 -0.000004369 -0.000004103 12 1 0.000001835 -0.000001158 -0.000001948 13 6 -0.000002917 -0.000000176 0.000010188 14 1 0.000003647 0.000002838 -0.000001412 15 1 -0.000001549 -0.000002495 -0.000002677 16 1 0.000002754 0.000006476 -0.000008534 17 7 0.000008158 -0.000021658 0.000013793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021658 RMS 0.000005627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018509 RMS 0.000004605 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= 1.83D-06 DEPred=-1.48D-09 R=-1.24D+03 Trust test=-1.24D+03 RLast= 7.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00231 0.00364 0.00697 0.02885 Eigenvalues --- 0.03556 0.05128 0.05337 0.05719 0.05899 Eigenvalues --- 0.05936 0.06066 0.06332 0.07349 0.07862 Eigenvalues --- 0.08419 0.11661 0.12234 0.15088 0.15604 Eigenvalues --- 0.16086 0.16285 0.17237 0.18529 0.19874 Eigenvalues --- 0.21005 0.23253 0.26210 0.29415 0.30528 Eigenvalues --- 0.32647 0.34330 0.36072 0.36174 0.37013 Eigenvalues --- 0.37228 0.37363 0.37385 0.37666 0.38856 Eigenvalues --- 0.40493 0.44196 0.54201 0.74261 0.99644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.29846514D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16079 0.19378 0.18432 0.12372 0.33739 Iteration 1 RMS(Cart)= 0.00005617 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 -0.00001 -0.00001 2.06010 R4 2.85241 -0.00001 -0.00001 -0.00001 -0.00002 2.85239 R5 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R6 2.06013 -0.00001 -0.00001 0.00000 -0.00002 2.06011 R7 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R8 2.85242 -0.00002 -0.00002 -0.00002 -0.00004 2.85239 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00001 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00001 0.00001 0.00001 2.85241 R13 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R14 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00001 -0.00001 -0.00002 -0.00003 2.85237 A1 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90053 0.00000 -0.00002 0.00000 -0.00002 1.90051 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90049 0.00000 0.00002 0.00000 0.00002 1.90050 A6 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A7 1.92062 0.00000 0.00002 0.00001 0.00004 1.92066 A8 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A9 1.90049 0.00001 0.00002 -0.00001 0.00002 1.90051 A10 1.92065 0.00001 0.00000 0.00000 0.00000 1.92065 A11 1.90052 -0.00001 -0.00002 -0.00002 -0.00003 1.90049 A12 1.90056 -0.00002 -0.00005 0.00000 -0.00004 1.90052 A13 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A14 1.92065 0.00000 0.00002 -0.00001 0.00000 1.92065 A15 1.90054 0.00000 -0.00002 0.00002 -0.00001 1.90053 A16 1.92066 0.00000 -0.00001 -0.00002 -0.00003 1.92063 A17 1.90046 0.00001 0.00003 0.00001 0.00005 1.90051 A18 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A19 1.92066 0.00000 -0.00001 0.00000 -0.00002 1.92065 A20 1.92068 -0.00001 -0.00003 -0.00001 -0.00004 1.92065 A21 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A22 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A23 1.90049 0.00000 0.00002 0.00000 0.00002 1.90051 A24 1.90046 0.00002 0.00002 0.00000 0.00002 1.90049 A25 1.91061 0.00000 0.00003 0.00000 0.00002 1.91063 A26 1.91065 0.00000 -0.00002 0.00001 -0.00001 1.91064 A27 1.91066 0.00000 -0.00003 0.00001 -0.00002 1.91064 A28 1.91060 0.00000 0.00002 -0.00002 0.00000 1.91060 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A30 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 D1 3.14156 0.00000 0.00003 0.00002 0.00006 -3.14157 D2 -1.04728 0.00000 0.00007 0.00000 0.00007 -1.04721 D3 1.04715 0.00000 0.00004 0.00001 0.00004 1.04719 D4 -1.04724 0.00000 0.00003 0.00003 0.00006 -1.04718 D5 1.04711 0.00000 0.00007 0.00001 0.00008 1.04718 D6 3.14153 0.00000 0.00004 0.00001 0.00005 3.14158 D7 1.04714 0.00000 0.00004 0.00003 0.00007 1.04722 D8 3.14149 0.00000 0.00008 0.00001 0.00009 3.14158 D9 -1.04727 0.00000 0.00005 0.00001 0.00006 -1.04721 D10 1.04717 0.00000 -0.00001 0.00002 0.00002 1.04718 D11 -1.04721 0.00000 -0.00002 0.00003 0.00001 -1.04720 D12 3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14158 D13 3.14153 0.00000 0.00002 0.00003 0.00005 3.14158 D14 1.04715 0.00000 0.00001 0.00004 0.00005 1.04720 D15 -1.04723 0.00000 0.00000 0.00005 0.00005 -1.04719 D16 -1.04723 0.00000 -0.00002 0.00003 0.00001 -1.04722 D17 3.14158 0.00000 -0.00003 0.00003 0.00000 3.14158 D18 1.04720 0.00000 -0.00004 0.00004 0.00000 1.04720 D19 1.04725 0.00000 -0.00013 -0.00002 -0.00015 1.04710 D20 -3.14158 0.00000 -0.00009 -0.00003 -0.00013 3.14148 D21 -1.04720 0.00000 -0.00008 -0.00003 -0.00012 -1.04732 D22 -3.14155 0.00000 -0.00012 -0.00001 -0.00014 3.14149 D23 -1.04720 0.00000 -0.00009 -0.00003 -0.00011 -1.04731 D24 1.04719 0.00000 -0.00008 -0.00003 -0.00010 1.04708 D25 -1.04717 0.00000 -0.00013 -0.00002 -0.00015 -1.04731 D26 1.04719 0.00000 -0.00009 -0.00003 -0.00012 1.04707 D27 3.14157 0.00000 -0.00008 -0.00003 -0.00011 3.14146 D28 1.04721 0.00000 -0.00008 0.00008 0.00000 1.04722 D29 -1.04718 0.00000 -0.00009 0.00007 -0.00002 -1.04720 D30 -3.14153 0.00000 -0.00012 0.00009 -0.00002 -3.14156 D31 -3.14157 0.00000 -0.00008 0.00008 0.00000 -3.14157 D32 1.04722 0.00000 -0.00009 0.00007 -0.00002 1.04720 D33 -1.04714 0.00000 -0.00012 0.00009 -0.00003 -1.04716 D34 -1.04720 0.00000 -0.00006 0.00008 0.00003 -1.04717 D35 -3.14159 0.00000 -0.00007 0.00008 0.00001 -3.14159 D36 1.04724 0.00000 -0.00010 0.00010 0.00000 1.04724 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000232 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-5.684934D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021414 0.531233 1.232425 2 1 0 -0.389863 1.557202 1.222794 3 1 0 -0.390099 0.010080 2.116123 4 1 0 1.068690 0.525567 1.222904 5 6 0 -0.021631 -1.603478 0.000110 6 1 0 -0.390320 -2.108055 0.893379 7 1 0 -0.390237 -2.108143 -0.893141 8 1 0 1.068483 -1.592603 0.000160 9 6 0 -2.034002 -0.180158 -0.000084 10 1 0 -2.386883 0.851314 -0.000044 11 1 0 -2.386970 -0.695794 -0.893385 12 1 0 -2.387065 -0.695907 0.893117 13 6 0 -0.021299 0.531101 -1.232445 14 1 0 1.068807 0.525446 -1.222855 15 1 0 -0.389911 0.009865 -2.116130 16 1 0 -0.389744 1.557068 -1.222925 17 7 0 -0.524573 -0.180315 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090161 1.786511 0.000000 4 H 1.090160 1.786518 1.786514 0.000000 5 C 2.464871 3.408878 2.686420 2.686421 0.000000 6 H 2.686427 3.680031 2.445731 3.028740 1.090165 7 H 3.408866 4.232250 3.680019 3.680019 1.090162 8 H 2.686453 3.680065 3.028755 2.445761 1.090169 9 C 2.464887 2.686456 2.686437 3.408877 2.464848 10 H 2.686424 2.445751 3.028694 3.680040 3.408873 11 H 3.408888 3.680033 3.680067 4.232255 2.686457 12 H 2.686505 3.028862 2.445820 3.680081 2.686340 13 C 2.464870 2.686434 3.408869 2.686419 2.464877 14 H 2.686450 3.028769 3.680053 2.445759 2.686450 15 H 3.408875 3.680036 4.232253 3.680028 2.686442 16 H 2.686401 2.445720 3.680002 3.028713 3.408867 17 N 1.509419 2.128930 2.128925 2.128909 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786516 1.786514 0.000000 9 C 2.686402 2.686381 3.408873 0.000000 10 H 3.679991 3.680028 4.232291 1.090165 0.000000 11 H 3.028799 2.445746 3.680061 1.090162 1.786505 12 H 2.445640 3.028606 3.679979 1.090165 1.786513 13 C 3.408878 2.686419 2.686458 2.464868 2.686510 14 H 3.680058 3.028747 2.445791 3.408881 3.680116 15 H 3.680045 2.445743 3.028778 2.686409 3.028820 16 H 4.232243 3.680018 3.680053 2.686425 2.445832 17 N 2.128929 2.128911 2.128939 1.509429 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786502 0.000000 13 C 2.686379 3.408872 0.000000 14 H 3.679996 4.232268 1.090163 0.000000 15 H 2.445670 3.679987 1.090165 1.786511 0.000000 16 H 3.028679 3.680058 1.090161 1.786509 1.786520 17 N 2.128937 2.128938 1.509408 2.128926 2.128919 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 1.082020 -0.861826 0.604034 2 1 0 1.530253 -0.329237 1.443019 3 1 0 0.637993 -1.795908 0.948682 4 1 0 1.836840 -1.064907 -0.155869 5 6 0 -0.630018 -0.725601 -1.164004 6 1 0 -1.060755 -1.660743 -0.805624 7 1 0 -1.409358 -0.095316 -1.592752 8 1 0 0.138079 -0.929759 -1.910204 9 6 0 -1.053047 0.289429 1.041950 10 1 0 -0.588271 0.812992 1.877608 11 1 0 -1.829047 0.911912 0.596090 12 1 0 -1.480595 -0.653586 1.383103 13 6 0 0.601043 1.297995 -0.481977 14 1 0 1.359603 1.078172 -1.233457 15 1 0 -0.187855 1.912574 -0.916017 16 1 0 1.053017 1.813801 0.365440 17 7 0 0.000016 0.000004 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175067 4.6174715 4.6174255 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 213.0907191481 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.809806 -0.048168 0.079356 0.579306 Ang= -71.85 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) = -214.181272926 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 0.000005033 0.000006612 0.000003486 2 1 0.000000931 0.000000859 0.000002623 3 1 -0.000003290 -0.000000797 0.000001652 4 1 0.000003060 0.000005666 0.000002579 5 6 0.000009122 0.000000448 0.000004806 6 1 0.000000054 -0.000000341 -0.000001242 7 1 -0.000001758 -0.000000140 -0.000000015 8 1 -0.000004921 0.000004302 0.000000803 9 6 -0.000000040 0.000002023 0.000004365 10 1 0.000003510 0.000000054 0.000001611 11 1 0.000003916 -0.000003828 -0.000003715 12 1 -0.000002330 0.000005733 -0.000002410 13 6 -0.000001106 -0.000000742 -0.000003434 14 1 0.000002125 -0.000000649 0.000003237 15 1 0.000001524 0.000002230 0.000004404 16 1 0.000001518 -0.000000218 -0.000005767 17 7 -0.000017345 -0.000021213 -0.000012984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021213 RMS 0.000005320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016171 RMS 0.000003380 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= -1.56D-06 DEPred=-5.68D-10 R= 2.75D+03 TightC=F SS= 1.41D+00 RLast= 4.55D-04 DXNew= 8.4090D-02 1.3636D-03 Trust test= 2.75D+03 RLast= 4.55D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00377 0.00563 0.00955 0.02390 Eigenvalues --- 0.03822 0.05229 0.05370 0.05795 0.05895 Eigenvalues --- 0.05973 0.05990 0.06657 0.07390 0.08252 Eigenvalues --- 0.10331 0.10588 0.12786 0.15069 0.15358 Eigenvalues --- 0.16121 0.17198 0.17762 0.19025 0.20370 Eigenvalues --- 0.21309 0.24342 0.28218 0.30759 0.32424 Eigenvalues --- 0.33872 0.35735 0.36024 0.36464 0.37153 Eigenvalues --- 0.37287 0.37382 0.37597 0.38618 0.39264 Eigenvalues --- 0.44071 0.48219 0.64456 0.83940 1.23673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.07714117D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.29966 0.09865 0.12002 0.25610 0.22556 Iteration 1 RMS(Cart)= 0.00003422 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00002 0.00001 -0.00002 0.00000 2.85239 R5 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R8 2.85239 0.00000 0.00001 -0.00002 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00001 0.00000 -0.00001 -0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 0.00001 0.00000 0.00001 2.85237 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 -0.00001 0.00000 0.00001 0.00001 1.92067 A3 1.90051 0.00000 0.00001 -0.00003 -0.00001 1.90050 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A6 1.90048 0.00001 0.00000 0.00001 0.00001 1.90049 A7 1.92066 0.00000 -0.00001 0.00002 0.00000 1.92067 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A9 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A10 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A11 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A12 1.90052 -0.00001 -0.00001 -0.00001 -0.00002 1.90050 A13 1.92064 0.00001 0.00000 0.00001 0.00002 1.92066 A14 1.92065 0.00000 0.00002 -0.00003 -0.00001 1.92064 A15 1.90053 -0.00001 -0.00001 -0.00001 -0.00002 1.90052 A16 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A17 1.90051 -0.00001 0.00000 0.00000 -0.00001 1.90050 A18 1.90051 0.00001 -0.00001 0.00002 0.00001 1.90052 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A20 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A23 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A24 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A25 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A26 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91060 0.00000 0.00001 0.00000 0.00001 1.91061 A29 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 D1 -3.14157 0.00000 -0.00003 0.00007 0.00004 -3.14153 D2 -1.04721 0.00000 -0.00001 0.00007 0.00007 -1.04715 D3 1.04719 0.00000 -0.00002 0.00008 0.00006 1.04725 D4 -1.04718 0.00000 -0.00003 0.00006 0.00004 -1.04714 D5 1.04718 0.00000 -0.00001 0.00007 0.00006 1.04724 D6 3.14158 0.00000 -0.00002 0.00007 0.00005 -3.14155 D7 1.04722 0.00000 -0.00003 0.00007 0.00004 1.04726 D8 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14155 D9 -1.04721 0.00000 -0.00002 0.00008 0.00005 -1.04715 D10 1.04718 0.00000 -0.00001 -0.00002 -0.00003 1.04715 D11 -1.04720 0.00000 -0.00002 -0.00003 -0.00005 -1.04725 D12 -3.14158 0.00000 -0.00002 -0.00003 -0.00005 3.14155 D13 3.14158 0.00000 -0.00001 -0.00001 -0.00003 3.14156 D14 1.04720 0.00000 -0.00002 -0.00002 -0.00004 1.04716 D15 -1.04719 0.00000 -0.00002 -0.00003 -0.00004 -1.04723 D16 -1.04722 0.00000 -0.00002 -0.00001 -0.00003 -1.04725 D17 3.14158 0.00000 -0.00003 -0.00002 -0.00004 3.14154 D18 1.04720 0.00000 -0.00002 -0.00003 -0.00005 1.04716 D19 1.04710 0.00000 -0.00001 0.00000 -0.00001 1.04709 D20 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D21 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04731 D22 3.14149 0.00000 -0.00001 0.00001 0.00000 3.14149 D23 -1.04731 0.00000 0.00000 0.00001 0.00002 -1.04730 D24 1.04708 0.00000 0.00000 0.00001 0.00001 1.04709 D25 -1.04731 0.00000 -0.00001 0.00003 0.00001 -1.04730 D26 1.04707 0.00000 0.00000 0.00003 0.00003 1.04710 D27 3.14146 0.00000 -0.00001 0.00003 0.00002 3.14148 D28 1.04722 0.00000 -0.00003 -0.00003 -0.00006 1.04716 D29 -1.04720 0.00000 -0.00004 -0.00002 -0.00006 -1.04725 D30 -3.14156 0.00000 -0.00004 -0.00002 -0.00006 3.14156 D31 -3.14157 0.00000 -0.00004 -0.00002 -0.00006 3.14156 D32 1.04720 0.00000 -0.00004 -0.00001 -0.00005 1.04715 D33 -1.04716 0.00000 -0.00005 -0.00002 -0.00006 -1.04722 D34 -1.04717 0.00000 -0.00004 -0.00002 -0.00006 -1.04723 D35 -3.14159 0.00000 -0.00004 -0.00002 -0.00006 3.14154 D36 1.04724 0.00000 -0.00005 -0.00002 -0.00007 1.04717 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-9.359073D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021417 0.531226 1.232425 2 1 0 -0.389914 1.557176 1.222809 3 1 0 -0.390058 0.010054 2.116134 4 1 0 1.068688 0.525602 1.222882 5 6 0 -0.021640 -1.603486 0.000103 6 1 0 -0.390291 -2.108059 0.893387 7 1 0 -0.390275 -2.108156 -0.893132 8 1 0 1.068471 -1.592590 0.000110 9 6 0 -2.034005 -0.180148 -0.000083 10 1 0 -2.386856 0.851333 -0.000043 11 1 0 -2.386968 -0.695786 -0.893387 12 1 0 -2.387088 -0.695874 0.893123 13 6 0 -0.021292 0.531092 -1.232436 14 1 0 1.068816 0.525482 -1.222810 15 1 0 -0.389852 0.009833 -2.116128 16 1 0 -0.389771 1.557048 -1.222959 17 7 0 -0.524581 -0.180324 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786510 0.000000 4 H 1.090161 1.786523 1.786513 0.000000 5 C 2.464876 3.408874 2.686416 2.686450 0.000000 6 H 2.686418 3.680010 2.445713 3.028755 1.090163 7 H 3.408869 4.232241 3.680014 3.680050 1.090162 8 H 2.686456 3.680068 3.028751 2.445793 1.090165 9 C 2.464882 2.686409 2.686469 3.408875 2.464854 10 H 2.686401 2.445681 3.028722 3.680003 3.408868 11 H 3.408880 3.679993 3.680092 4.232249 2.686451 12 H 2.686503 3.028800 2.445858 3.680099 2.686371 13 C 2.464861 2.686439 3.408869 2.686386 2.464868 14 H 2.686414 3.028752 3.680017 2.445692 2.686468 15 H 3.408871 3.680050 4.232262 3.679992 2.686412 16 H 2.686431 2.445768 3.680046 3.028716 3.408867 17 N 1.509417 2.128919 2.128931 2.128912 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786516 1.786514 0.000000 9 C 2.686434 2.686374 3.408864 0.000000 10 H 3.680013 3.680016 4.232262 1.090163 0.000000 11 H 3.028828 2.445725 3.680034 1.090164 1.786516 12 H 2.445704 3.028616 3.680008 1.090164 1.786504 13 C 3.408871 2.686430 2.686407 2.464867 2.686491 14 H 3.680057 3.028809 2.445764 3.408882 3.680082 15 H 3.680034 2.445730 3.028684 2.686444 3.028855 16 H 4.232249 3.680015 3.680026 2.686407 2.445793 17 N 2.128927 2.128912 2.128922 1.509424 2.128939 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686374 3.408876 0.000000 14 H 3.680007 4.232275 1.090165 0.000000 15 H 2.445704 3.680023 1.090165 1.786511 0.000000 16 H 3.028643 3.680046 1.090161 1.786506 1.786512 17 N 2.128927 2.128940 1.509411 2.128932 2.128926 16 17 16 H 0.000000 17 N 2.128914 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 1.074090 -1.038445 0.215222 2 1 0 1.552054 -0.857526 1.178173 3 1 0 0.615783 -2.027545 0.205512 4 1 0 1.807902 -0.958738 -0.587036 5 6 0 -0.671021 -0.238536 -1.330852 6 1 0 -1.115769 -1.233849 -1.328532 7 1 0 -1.444318 0.515956 -1.476477 8 1 0 0.076302 -0.165033 -2.121147 9 6 0 -1.023932 -0.098792 1.104601 10 1 0 -0.529643 0.074750 2.060644 11 1 0 -1.794410 0.654703 0.940082 12 1 0 -1.466064 -1.095135 1.087978 13 6 0 0.620860 1.375769 0.011028 14 1 0 1.358209 1.436703 -0.789637 15 1 0 -0.162431 2.117755 -0.145086 16 1 0 1.102351 1.537989 0.975549 17 7 0 0.000007 -0.000001 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175109 4.6174639 4.6174523 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 213.0908774549 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982269 -0.186822 -0.012479 0.009477 Ang= -21.61 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) = -214.181272565 A.U. after 6 cycles NFock= 6 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 -0.000009881 -0.000002370 -0.000002907 2 1 0.000002111 -0.000001547 -0.000000078 3 1 -0.000001817 0.000000497 0.000000034 4 1 0.000003954 -0.000000628 0.000003343 5 6 0.000004936 -0.000001070 -0.000003415 6 1 0.000000069 0.000002226 -0.000000048 7 1 0.000000893 -0.000001867 0.000000123 8 1 0.000000729 -0.000000220 -0.000000360 9 6 0.000001325 0.000000572 0.000001467 10 1 -0.000001529 0.000000591 -0.000005048 11 1 -0.000006680 -0.000001241 -0.000001652 12 1 0.000003391 -0.000001295 0.000003101 13 6 0.000002289 0.000001791 -0.000004795 14 1 -0.000002128 -0.000002925 0.000001101 15 1 0.000001136 -0.000000235 0.000000997 16 1 -0.000000578 0.000003500 -0.000000590 17 7 0.000001780 0.000004220 0.000008727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009881 RMS 0.000002999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009728 RMS 0.000002494 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= 3.61D-07 DEPred=-9.36D-10 R=-3.86D+02 Trust test=-3.86D+02 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00318 0.00484 0.00843 0.02076 Eigenvalues --- 0.04039 0.04652 0.05277 0.05701 0.05877 Eigenvalues --- 0.05991 0.06196 0.06506 0.07863 0.08041 Eigenvalues --- 0.08841 0.11279 0.12041 0.15307 0.16147 Eigenvalues --- 0.16828 0.17230 0.17871 0.18826 0.21187 Eigenvalues --- 0.21801 0.23043 0.27074 0.29723 0.32289 Eigenvalues --- 0.34769 0.35898 0.36406 0.36776 0.37210 Eigenvalues --- 0.37288 0.37683 0.37782 0.40157 0.42926 Eigenvalues --- 0.45811 0.49777 0.68936 0.75180 1.30877 Eigenvalue 1 is 4.42D-05 Eigenvector: D36 D30 D33 D35 D34 1 0.29955 0.29691 0.29286 0.24200 0.24089 D29 D28 D32 D31 D18 1 0.23936 0.23825 0.23531 0.23420 0.14976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.80779021D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.55735 0.14410 0.16230 -0.28879 0.42505 Iteration 1 RMS(Cart)= 0.00008229 RMS(Int)= 0.00000000 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 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.85239 0.00000 -0.00001 -0.00002 -0.00002 2.85236 R5 2.06011 0.00000 0.00000 -0.00002 -0.00002 2.06009 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 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 0.00000 -0.00002 -0.00002 2.85238 R13 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 0.00000 0.00000 0.00000 2.85238 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A2 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A3 1.90050 0.00000 0.00000 0.00002 0.00001 1.90051 A4 1.92065 0.00000 -0.00001 -0.00001 -0.00002 1.92063 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A6 1.90049 0.00000 0.00001 0.00001 0.00002 1.90051 A7 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92065 A8 1.92065 0.00000 0.00000 0.00000 -0.00001 1.92065 A9 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A11 1.90049 0.00000 0.00001 -0.00001 0.00001 1.90049 A12 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A13 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A14 1.92064 0.00000 0.00000 -0.00005 -0.00005 1.92058 A15 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A16 1.92065 0.00000 0.00000 0.00002 0.00001 1.92066 A17 1.90050 0.00001 0.00000 0.00000 0.00001 1.90051 A18 1.90052 -0.00001 0.00000 0.00002 0.00003 1.90054 A19 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A20 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A21 1.90052 0.00000 0.00000 0.00002 0.00002 1.90054 A22 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92064 A23 1.90051 0.00000 0.00000 -0.00005 -0.00005 1.90046 A24 1.90050 0.00000 0.00001 0.00002 0.00003 1.90053 A25 1.91064 0.00000 0.00001 -0.00003 -0.00003 1.91062 A26 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A28 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A29 1.91064 0.00000 -0.00001 -0.00002 -0.00003 1.91061 A30 1.91063 0.00000 0.00000 0.00002 0.00001 1.91065 D1 -3.14153 0.00000 -0.00008 0.00005 -0.00003 -3.14155 D2 -1.04715 0.00000 -0.00007 0.00004 -0.00003 -1.04718 D3 1.04725 0.00000 -0.00007 0.00008 0.00001 1.04726 D4 -1.04714 0.00000 -0.00008 0.00006 -0.00002 -1.04716 D5 1.04724 0.00000 -0.00007 0.00005 -0.00002 1.04722 D6 -3.14155 0.00000 -0.00007 0.00009 0.00002 -3.14153 D7 1.04726 0.00000 -0.00008 0.00005 -0.00003 1.04723 D8 -3.14155 0.00000 -0.00008 0.00004 -0.00004 -3.14159 D9 -1.04715 0.00000 -0.00008 0.00008 0.00001 -1.04715 D10 1.04715 0.00000 0.00001 0.00009 0.00010 1.04725 D11 -1.04725 0.00000 0.00001 0.00009 0.00009 -1.04715 D12 3.14155 0.00000 0.00001 0.00008 0.00010 -3.14153 D13 3.14156 0.00000 0.00001 0.00007 0.00008 -3.14155 D14 1.04716 0.00000 0.00001 0.00007 0.00008 1.04723 D15 -1.04723 0.00000 0.00002 0.00006 0.00008 -1.04715 D16 -1.04725 0.00000 0.00002 0.00009 0.00011 -1.04714 D17 3.14154 0.00000 0.00001 0.00009 0.00010 -3.14154 D18 1.04716 0.00000 0.00002 0.00009 0.00011 1.04726 D19 1.04709 0.00000 0.00004 0.00011 0.00015 1.04724 D20 3.14149 0.00000 0.00005 0.00008 0.00013 -3.14157 D21 -1.04731 0.00000 0.00004 0.00006 0.00009 -1.04722 D22 3.14149 0.00000 0.00004 0.00012 0.00017 -3.14153 D23 -1.04730 0.00000 0.00005 0.00009 0.00014 -1.04715 D24 1.04709 0.00000 0.00004 0.00007 0.00011 1.04721 D25 -1.04730 0.00000 0.00004 0.00016 0.00020 -1.04710 D26 1.04710 0.00000 0.00005 0.00013 0.00018 1.04727 D27 3.14148 0.00000 0.00004 0.00011 0.00015 -3.14155 D28 1.04716 0.00000 0.00000 0.00011 0.00011 1.04727 D29 -1.04725 0.00000 0.00000 0.00015 0.00014 -1.04711 D30 3.14156 0.00000 0.00000 0.00015 0.00016 -3.14147 D31 3.14156 0.00000 0.00000 0.00010 0.00009 -3.14154 D32 1.04715 0.00000 -0.00001 0.00013 0.00013 1.04727 D33 -1.04722 0.00000 0.00000 0.00014 0.00014 -1.04709 D34 -1.04723 0.00000 0.00000 0.00007 0.00007 -1.04716 D35 3.14154 0.00000 -0.00001 0.00011 0.00010 -3.14154 D36 1.04717 0.00000 0.00000 0.00012 0.00011 1.04729 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000263 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-1.197392D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021425 0.531205 1.232436 2 1 0 -0.389902 1.557158 1.222856 3 1 0 -0.390066 0.010015 2.116133 4 1 0 1.068679 0.525573 1.222914 5 6 0 -0.021619 -1.603449 0.000088 6 1 0 -0.390341 -2.108056 0.893311 7 1 0 -0.390176 -2.108100 -0.893196 8 1 0 1.068490 -1.592536 0.000205 9 6 0 -2.034004 -0.180161 -0.000082 10 1 0 -2.386869 0.851311 -0.000159 11 1 0 -2.386963 -0.695925 -0.893321 12 1 0 -2.387102 -0.695742 0.893201 13 6 0 -0.021296 0.531099 -1.232442 14 1 0 1.068809 0.525378 -1.222904 15 1 0 -0.389974 0.009868 -2.116091 16 1 0 -0.389681 1.557089 -1.222955 17 7 0 -0.524590 -0.180304 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090163 1.786504 0.000000 4 H 1.090160 1.786512 1.786499 0.000000 5 C 2.464839 3.408846 2.686385 2.686408 0.000000 6 H 2.686410 3.679999 2.445714 3.028758 1.090152 7 H 3.408844 4.232232 3.680009 3.680001 1.090166 8 H 2.686371 3.679994 3.028648 2.445691 1.090164 9 C 2.464876 2.686434 2.686459 3.408874 2.464841 10 H 2.686463 2.445785 3.028811 3.680058 3.408850 11 H 3.408880 3.680060 3.680049 4.232253 2.686379 12 H 2.686430 3.028702 2.445773 3.680047 2.686465 13 C 2.464878 2.686477 3.408882 2.686419 2.464838 14 H 2.686511 3.028886 3.680093 2.445817 2.686382 15 H 3.408850 3.680038 4.232224 3.680024 2.686390 16 H 2.686447 2.445811 3.680074 3.028715 3.408856 17 N 1.509405 2.128914 2.128922 2.128913 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786501 1.786527 0.000000 9 C 2.686365 2.686405 3.408852 0.000000 10 H 3.679982 3.680002 4.232245 1.090160 0.000000 11 H 3.028641 2.445689 3.680008 1.090169 1.786527 12 H 2.445749 3.028809 3.680055 1.090164 1.786468 13 C 3.408835 2.686360 2.686425 2.464872 2.686446 14 H 3.680007 3.028622 2.445722 3.408890 3.680088 15 H 3.679960 2.445662 3.028783 2.686344 3.028660 16 H 4.232241 3.679993 3.680016 2.686494 2.445835 17 N 2.128907 2.128914 2.128921 1.509414 2.128923 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 C 2.686442 3.408891 0.000000 14 H 3.680023 4.232299 1.090162 0.000000 15 H 2.445665 3.679979 1.090157 1.786501 0.000000 16 H 3.028839 3.680089 1.090162 1.786511 1.786500 17 N 2.128927 2.128949 1.509413 2.128947 2.128886 16 17 16 H 0.000000 17 N 2.128935 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 1.348327 0.418259 0.534244 2 1 0 1.361763 0.269438 1.614114 3 1 0 2.119317 -0.191891 0.063346 4 1 0 1.509794 1.470649 0.300035 5 6 0 -0.032915 0.200810 -1.495612 6 1 0 0.748746 -0.407722 -1.950722 7 1 0 -1.009933 -0.103859 -1.871213 8 1 0 0.139345 1.254873 -1.714094 9 6 0 -0.237239 -1.456465 0.317434 10 1 0 -0.211561 -1.590734 1.398989 11 1 0 -1.212637 -1.748311 -0.072302 12 1 0 0.546072 -2.052125 -0.151681 13 6 0 -1.078176 0.837403 0.643922 14 1 0 -0.897951 1.886535 0.408776 15 1 0 -2.047033 0.527664 0.251725 16 1 0 -1.045952 0.685435 1.722958 17 7 0 0.000007 0.000001 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175456 4.6175360 4.6174401 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 213.0915498203 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.778193 -0.257330 0.168373 -0.547583 Ang= -77.81 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) = -214.181273396 A.U. after 6 cycles NFock= 6 Conv=0.90D-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 -0.000004287 0.000003474 0.000005215 2 1 0.000003299 0.000004784 0.000000413 3 1 0.000000089 -0.000001787 -0.000000165 4 1 0.000003367 -0.000002340 -0.000000164 5 6 0.000007338 -0.000002867 -0.000005029 6 1 -0.000004317 -0.000004894 0.000005848 7 1 0.000001447 -0.000002623 -0.000000345 8 1 -0.000002282 0.000001098 -0.000001219 9 6 -0.000011195 -0.000000150 -0.000004828 10 1 -0.000000701 0.000006134 -0.000001188 11 1 0.000000442 0.000002860 0.000005035 12 1 0.000005720 -0.000003991 -0.000000307 13 6 -0.000005403 0.000005347 -0.000000924 14 1 0.000000375 -0.000001710 0.000001946 15 1 -0.000000362 0.000002327 -0.000005669 16 1 0.000002158 -0.000002059 0.000001392 17 7 0.000004312 -0.000003604 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011195 RMS 0.000003729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009483 RMS 0.000002967 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= -8.31D-07 DEPred=-1.20D-09 R= 6.94D+02 Trust test= 6.94D+02 RLast= 6.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00310 0.00736 0.00824 0.01639 Eigenvalues --- 0.04017 0.05159 0.05365 0.05780 0.05883 Eigenvalues --- 0.06089 0.06565 0.06787 0.07567 0.08630 Eigenvalues --- 0.09996 0.11784 0.13926 0.14471 0.15634 Eigenvalues --- 0.16789 0.17284 0.18609 0.20273 0.21436 Eigenvalues --- 0.22865 0.25872 0.28823 0.31384 0.32860 Eigenvalues --- 0.35654 0.35989 0.36555 0.36984 0.37251 Eigenvalues --- 0.37516 0.37722 0.38007 0.39960 0.45476 Eigenvalues --- 0.48039 0.53881 0.71430 0.73001 1.13175 Eigenvalue 1 is 5.88D-05 Eigenvector: D33 D30 D32 D29 D36 1 -0.28429 -0.27810 -0.27798 -0.27179 -0.25266 D35 D31 D28 D34 D12 1 -0.24635 -0.24577 -0.23957 -0.21413 -0.19848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.64757585D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.43633 -0.02583 0.26526 0.12523 0.19901 Iteration 1 RMS(Cart)= 0.00005277 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 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R4 2.85236 0.00001 0.00003 0.00000 0.00003 2.85239 R5 2.06009 0.00001 0.00002 0.00000 0.00002 2.06010 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R8 2.85237 0.00001 0.00002 0.00001 0.00003 2.85241 R9 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R10 2.06012 -0.00001 -0.00001 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00001 0.00002 -0.00001 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 A1 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A4 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92065 A5 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A6 1.90051 0.00000 -0.00002 0.00000 -0.00002 1.90049 A7 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A10 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A11 1.90049 0.00001 0.00000 0.00001 0.00001 1.90051 A12 1.90051 0.00000 0.00002 -0.00003 -0.00001 1.90050 A13 1.92067 0.00000 -0.00002 0.00002 0.00000 1.92067 A14 1.92058 0.00001 0.00005 0.00000 0.00005 1.92063 A15 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A16 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A17 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A18 1.90054 -0.00001 -0.00003 -0.00001 -0.00004 1.90051 A19 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90054 0.00000 -0.00002 0.00000 -0.00002 1.90053 A22 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A23 1.90046 0.00001 0.00002 0.00001 0.00003 1.90050 A24 1.90053 0.00000 -0.00003 0.00001 -0.00002 1.90050 A25 1.91062 0.00000 0.00000 0.00001 0.00002 1.91063 A26 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A27 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 A28 1.91061 0.00000 -0.00001 0.00001 0.00001 1.91062 A29 1.91061 0.00000 0.00003 -0.00001 0.00002 1.91062 A30 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91064 D1 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D2 -1.04718 0.00000 -0.00001 -0.00003 -0.00004 -1.04722 D3 1.04726 0.00000 -0.00003 -0.00004 -0.00007 1.04719 D4 -1.04716 0.00000 0.00000 -0.00005 -0.00005 -1.04721 D5 1.04722 0.00000 -0.00001 -0.00003 -0.00004 1.04718 D6 -3.14153 0.00000 -0.00003 -0.00004 -0.00007 3.14159 D7 1.04723 0.00000 0.00001 -0.00006 -0.00005 1.04718 D8 -3.14159 0.00000 -0.00001 -0.00003 -0.00004 3.14156 D9 -1.04715 0.00000 -0.00002 -0.00004 -0.00007 -1.04721 D10 1.04725 0.00000 -0.00004 -0.00003 -0.00007 1.04718 D11 -1.04715 0.00000 -0.00003 -0.00004 -0.00007 -1.04722 D12 -3.14153 0.00000 -0.00004 -0.00004 -0.00007 3.14158 D13 -3.14155 0.00000 -0.00005 -0.00002 -0.00007 3.14156 D14 1.04723 0.00000 -0.00003 -0.00004 -0.00007 1.04716 D15 -1.04715 0.00000 -0.00004 -0.00003 -0.00007 -1.04722 D16 -1.04714 0.00000 -0.00005 -0.00003 -0.00008 -1.04722 D17 -3.14154 0.00000 -0.00004 -0.00004 -0.00008 3.14156 D18 1.04726 0.00000 -0.00004 -0.00004 -0.00008 1.04718 D19 1.04724 0.00000 -0.00007 -0.00001 -0.00008 1.04716 D20 -3.14157 0.00000 -0.00007 0.00001 -0.00006 3.14155 D21 -1.04722 0.00000 -0.00005 0.00000 -0.00004 -1.04726 D22 -3.14153 0.00000 -0.00009 0.00000 -0.00009 3.14157 D23 -1.04715 0.00000 -0.00010 0.00003 -0.00007 -1.04722 D24 1.04721 0.00000 -0.00007 0.00001 -0.00005 1.04715 D25 -1.04710 0.00000 -0.00012 0.00001 -0.00011 -1.04721 D26 1.04727 0.00000 -0.00012 0.00003 -0.00009 1.04718 D27 -3.14155 0.00000 -0.00010 0.00002 -0.00007 3.14156 D28 1.04727 0.00000 -0.00004 -0.00001 -0.00005 1.04722 D29 -1.04711 0.00000 -0.00005 -0.00001 -0.00006 -1.04717 D30 -3.14147 0.00000 -0.00006 -0.00001 -0.00008 -3.14154 D31 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14157 D32 1.04727 0.00000 -0.00004 -0.00001 -0.00005 1.04722 D33 -1.04709 0.00000 -0.00005 -0.00002 -0.00007 -1.04715 D34 -1.04716 0.00000 -0.00002 0.00000 -0.00002 -1.04719 D35 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D36 1.04729 0.00000 -0.00004 -0.00001 -0.00005 1.04723 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000148 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-1.345340D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021430 0.531223 1.232437 2 1 0 -0.389862 1.557197 1.222818 3 1 0 -0.390120 0.010070 2.116137 4 1 0 1.068677 0.525540 1.222927 5 6 0 -0.021620 -1.603477 0.000092 6 1 0 -0.390285 -2.108070 0.893357 7 1 0 -0.390231 -2.108163 -0.893149 8 1 0 1.068489 -1.592563 0.000126 9 6 0 -2.034010 -0.180155 -0.000084 10 1 0 -2.386860 0.851326 -0.000104 11 1 0 -2.386967 -0.695856 -0.893355 12 1 0 -2.387077 -0.695817 0.893166 13 6 0 -0.021300 0.531104 -1.232444 14 1 0 1.068807 0.525435 -1.222860 15 1 0 -0.389917 0.009870 -2.116122 16 1 0 -0.389734 1.557075 -1.222947 17 7 0 -0.524591 -0.180314 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786510 0.000000 4 H 1.090163 1.786519 1.786510 0.000000 5 C 2.464877 3.408889 2.686442 2.686408 0.000000 6 H 2.686428 3.680044 2.445753 3.028710 1.090160 7 H 3.408884 4.232278 3.680042 3.680025 1.090166 8 H 2.686444 3.680048 3.028774 2.445732 1.090164 9 C 2.464882 2.686467 2.686438 3.408875 2.464865 10 H 2.686425 2.445770 3.028722 3.680037 3.408874 11 H 3.408882 3.680063 3.680051 4.232250 2.686427 12 H 2.686450 3.028797 2.445766 3.680039 2.686413 13 C 2.464880 2.686451 3.408885 2.686434 2.464870 14 H 2.686472 3.028793 3.680077 2.445787 2.686431 15 H 3.408876 3.680047 4.232259 3.680036 2.686428 16 H 2.686434 2.445765 3.680042 3.028751 3.408875 17 N 1.509419 2.128936 2.128930 2.128913 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786513 1.786519 0.000000 9 C 2.686434 2.686408 3.408871 0.000000 10 H 3.680028 3.680031 4.232261 1.090163 0.000000 11 H 3.028767 2.445724 3.680023 1.090165 1.786525 12 H 2.445738 3.028702 3.680029 1.090165 1.786500 13 C 3.408873 2.686440 2.686416 2.464874 2.686462 14 H 3.680036 3.028752 2.445733 3.408888 3.680078 15 H 3.680031 2.445756 3.028737 2.686405 3.028756 16 H 4.232261 3.680046 3.680020 2.686449 2.445800 17 N 2.128933 2.128938 2.128932 1.509420 2.128927 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 C 2.686409 3.408879 0.000000 14 H 3.680014 4.232276 1.090163 0.000000 15 H 2.445694 3.680008 1.090161 1.786505 0.000000 16 H 3.028741 3.680060 1.090162 1.786512 1.786507 17 N 2.128925 2.128928 1.509419 2.128942 2.128920 16 17 16 H 0.000000 17 N 2.128925 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 1.502355 0.140089 0.040907 2 1 0 1.808889 0.357155 1.064321 3 1 0 1.953221 -0.794267 -0.293992 4 1 0 1.798874 0.955649 -0.618937 5 6 0 -0.438986 -0.300970 -1.412462 6 1 0 0.026951 -1.231888 -1.736101 7 1 0 -1.524466 -0.400196 -1.431144 8 1 0 -0.127406 0.518038 -2.061000 9 6 0 -0.425225 -1.126758 0.909917 10 1 0 -0.103719 -0.899909 1.926593 11 1 0 -1.510816 -1.219520 0.873219 12 1 0 0.040576 -2.051287 0.568251 13 6 0 -0.638148 1.287639 0.461635 14 1 0 -0.325043 2.094317 -0.201458 15 1 0 -1.722078 1.176090 0.428425 16 1 0 -0.315016 1.495803 1.481785 17 7 0 0.000008 0.000003 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174701 4.6174543 4.6174347 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 213.0904384405 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964545 0.187850 -0.130136 0.132022 Ang= 30.61 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) = -214.181273051 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000001559 -0.000001367 -0.000000532 2 1 0.000000696 0.000000986 0.000000972 3 1 -0.000000631 -0.000000687 0.000000664 4 1 0.000002009 0.000001831 0.000000835 5 6 -0.000001869 -0.000001980 0.000001748 6 1 0.000000579 -0.000000599 0.000003451 7 1 0.000002121 0.000000643 -0.000001890 8 1 -0.000000498 0.000000973 -0.000000138 9 6 0.000001398 0.000003025 -0.000001330 10 1 -0.000001019 -0.000002471 -0.000001671 11 1 -0.000000966 0.000003939 0.000005315 12 1 0.000002010 -0.000001455 -0.000003297 13 6 -0.000000280 -0.000001587 -0.000001098 14 1 -0.000000306 -0.000000644 0.000004275 15 1 0.000000143 0.000002371 -0.000004180 16 1 0.000000194 0.000001266 0.000000796 17 7 -0.000005138 -0.000004244 -0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005315 RMS 0.000002176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007214 RMS 0.000001971 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= 3.44D-07 DEPred=-1.35D-09 R=-2.56D+02 Trust test=-2.56D+02 RLast= 4.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00016 0.00396 0.00614 0.01101 0.02602 Eigenvalues --- 0.03646 0.04808 0.05096 0.05434 0.05939 Eigenvalues --- 0.06115 0.06248 0.06949 0.07001 0.08133 Eigenvalues --- 0.10006 0.11283 0.13102 0.13977 0.15461 Eigenvalues --- 0.16037 0.17164 0.19369 0.19945 0.20566 Eigenvalues --- 0.22593 0.25706 0.29238 0.32036 0.32767 Eigenvalues --- 0.33980 0.35826 0.36240 0.36929 0.37043 Eigenvalues --- 0.37323 0.37716 0.38297 0.40885 0.46190 Eigenvalues --- 0.48356 0.56907 0.61760 0.70075 1.21223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.36125471D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.55772 -0.06860 0.28786 0.06763 0.15539 Iteration 1 RMS(Cart)= 0.00004063 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 0.00001 0.00001 2.06012 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.85239 0.00000 0.00000 0.00002 0.00002 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R8 2.85241 0.00000 0.00000 0.00002 0.00001 2.85242 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00001 0.00002 0.00003 2.85242 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00002 0.00002 2.85241 A1 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90052 0.00000 -0.00001 -0.00001 -0.00001 1.90051 A4 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A5 1.90051 0.00000 0.00000 0.00002 0.00001 1.90052 A6 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A7 1.92064 0.00000 0.00000 0.00003 0.00003 1.92068 A8 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A11 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A12 1.90050 0.00000 0.00001 -0.00006 -0.00005 1.90045 A13 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A14 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A15 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90051 A16 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A17 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A18 1.90051 0.00000 0.00000 -0.00003 -0.00003 1.90047 A19 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A20 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90053 -0.00001 -0.00001 -0.00003 -0.00004 1.90049 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.90050 0.00001 0.00001 0.00001 0.00002 1.90052 A24 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A25 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A26 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A28 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A30 1.91064 0.00000 0.00000 0.00002 0.00002 1.91065 D1 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D2 -1.04722 0.00000 0.00001 0.00000 0.00002 -1.04721 D3 1.04719 0.00000 0.00001 0.00002 0.00002 1.04721 D4 -1.04721 0.00000 0.00001 -0.00001 0.00001 -1.04720 D5 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 1.04718 0.00000 0.00002 0.00000 0.00002 1.04719 D8 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D9 -1.04721 0.00000 0.00001 0.00003 0.00003 -1.04718 D10 1.04718 0.00000 -0.00001 -0.00008 -0.00009 1.04709 D11 -1.04722 0.00000 -0.00001 -0.00007 -0.00008 -1.04731 D12 3.14158 0.00000 -0.00001 -0.00011 -0.00012 3.14146 D13 3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14151 D14 1.04716 0.00000 -0.00001 -0.00004 -0.00005 1.04711 D15 -1.04722 0.00000 -0.00001 -0.00008 -0.00009 -1.04730 D16 -1.04722 0.00000 -0.00001 -0.00007 -0.00008 -1.04731 D17 3.14156 0.00000 -0.00001 -0.00007 -0.00008 3.14149 D18 1.04718 0.00000 -0.00001 -0.00010 -0.00011 1.04707 D19 1.04716 0.00000 -0.00002 -0.00001 -0.00002 1.04713 D20 3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14151 D21 -1.04726 0.00000 -0.00001 0.00000 -0.00001 -1.04727 D22 3.14157 0.00000 -0.00002 0.00001 -0.00001 3.14156 D23 -1.04722 0.00000 -0.00003 0.00001 -0.00002 -1.04725 D24 1.04715 0.00000 -0.00002 0.00002 0.00000 1.04716 D25 -1.04721 0.00000 -0.00003 0.00003 -0.00001 -1.04721 D26 1.04718 0.00000 -0.00004 0.00002 -0.00002 1.04717 D27 3.14156 0.00000 -0.00003 0.00004 0.00001 3.14157 D28 1.04722 0.00000 -0.00002 0.00001 -0.00001 1.04721 D29 -1.04717 0.00000 -0.00003 0.00004 0.00001 -1.04716 D30 -3.14154 0.00000 -0.00003 0.00001 -0.00002 -3.14157 D31 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D32 1.04722 0.00000 -0.00003 0.00005 0.00002 1.04724 D33 -1.04715 0.00000 -0.00002 0.00001 -0.00001 -1.04716 D34 -1.04719 0.00000 -0.00002 0.00002 0.00001 -1.04718 D35 -3.14158 0.00000 -0.00002 0.00005 0.00003 -3.14155 D36 1.04723 0.00000 -0.00002 0.00002 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000149 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-9.463833D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021438 0.531214 1.232433 2 1 0 -0.389884 1.557183 1.222808 3 1 0 -0.390119 0.010067 2.116145 4 1 0 1.068673 0.525546 1.222915 5 6 0 -0.021622 -1.603494 0.000095 6 1 0 -0.390212 -2.108050 0.893414 7 1 0 -0.390280 -2.108200 -0.893116 8 1 0 1.068486 -1.592518 0.000048 9 6 0 -2.034036 -0.180155 -0.000094 10 1 0 -2.386880 0.851327 -0.000089 11 1 0 -2.387023 -0.695840 -0.893361 12 1 0 -2.387070 -0.695823 0.893164 13 6 0 -0.021278 0.531103 -1.232451 14 1 0 1.068830 0.525416 -1.222807 15 1 0 -0.389878 0.009894 -2.116158 16 1 0 -0.389700 1.557081 -1.222938 17 7 0 -0.524602 -0.180328 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090169 1.786511 0.000000 4 H 1.090167 1.786523 1.786520 0.000000 5 C 2.464880 3.408889 2.686454 2.686418 0.000000 6 H 2.686381 3.680004 2.445708 3.028654 1.090162 7 H 3.408886 4.232277 3.680041 3.680047 1.090166 8 H 2.686438 3.680028 3.028807 2.445731 1.090163 9 C 2.464897 2.686460 2.686469 3.408895 2.464894 10 H 2.686429 2.445752 3.028733 3.680044 3.408899 11 H 3.408908 3.680061 3.680090 4.232286 2.686490 12 H 2.686435 3.028770 2.445766 3.680032 2.686407 13 C 2.464883 2.686448 3.408902 2.686419 2.464889 14 H 2.686432 3.028766 3.680043 2.445722 2.686416 15 H 3.408897 3.680054 4.232303 3.680037 2.686478 16 H 2.686423 2.445746 3.680045 3.028715 3.408890 17 N 1.509430 2.128938 2.128955 2.128926 1.509434 6 7 8 9 10 6 H 0.000000 7 H 1.786529 0.000000 8 H 1.786526 1.786523 0.000000 9 C 2.686501 2.686406 3.408872 0.000000 10 H 3.680074 3.680042 4.232249 1.090163 0.000000 11 H 3.028887 2.445761 3.680048 1.090164 1.786522 12 H 2.445777 3.028659 3.680025 1.090163 1.786498 13 C 3.408891 2.686491 2.686337 2.464911 2.686509 14 H 3.679991 3.028800 2.445612 3.408905 3.680107 15 H 3.680110 2.445845 3.028676 2.686466 3.028824 16 H 4.232273 3.680091 3.679943 2.686481 2.445849 17 N 2.128939 2.128937 2.128899 1.509434 2.128942 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686470 3.408894 0.000000 14 H 3.680071 4.232257 1.090166 0.000000 15 H 2.445789 3.680059 1.090167 1.786524 0.000000 16 H 3.028791 3.680075 1.090163 1.786517 1.786513 17 N 2.128954 2.128916 1.509430 2.128927 2.128947 16 17 16 H 0.000000 17 N 2.128930 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 0.230795 -1.344686 0.645687 2 1 0 0.113247 -1.242948 1.724709 3 1 0 -0.499639 -2.053662 0.255446 4 1 0 1.240695 -1.680768 0.409856 5 6 0 0.159714 -0.125989 -1.495658 6 1 0 -0.570093 -0.844491 -1.869273 7 1 0 -0.008892 0.849583 -1.952050 8 1 0 1.170207 -0.471440 -1.714799 9 6 0 -1.395854 0.478125 0.318441 10 1 0 -1.500816 0.565661 1.400003 11 1 0 -1.552306 1.449045 -0.151977 12 1 0 -2.113641 -0.244987 -0.069307 13 6 0 1.005343 0.992554 0.531520 14 1 0 2.009215 0.638303 0.296557 15 1 0 0.830263 1.959483 0.059441 16 1 0 0.881807 1.076138 1.611431 17 7 0 -0.000005 0.000009 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174388 4.6173891 4.6173784 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 213.0894099509 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733038 0.016839 0.244090 0.634659 Ang= 85.72 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) = -214.181274659 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000000164 0.000001873 0.000002076 2 1 0.000000293 0.000000039 -0.000000861 3 1 -0.000000555 0.000000973 -0.000004456 4 1 -0.000005533 -0.000003604 -0.000001103 5 6 0.000000199 0.000010114 -0.000003969 6 1 -0.000000528 -0.000000791 0.000000055 7 1 0.000000092 0.000000690 0.000000258 8 1 0.000003374 -0.000004465 0.000001912 9 6 0.000000718 -0.000000765 0.000001253 10 1 -0.000000821 0.000001594 -0.000003962 11 1 0.000004296 -0.000001504 0.000002202 12 1 -0.000001333 -0.000001972 -0.000001531 13 6 -0.000002903 0.000001632 0.000006886 14 1 -0.000002043 0.000000873 -0.000002388 15 1 0.000001057 -0.000002171 0.000002667 16 1 -0.000000629 -0.000001712 -0.000000164 17 7 0.000004152 -0.000000804 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010114 RMS 0.000002761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008159 RMS 0.000002501 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= -1.61D-06 DEPred=-9.46D-10 R= 1.70D+03 TightC=F SS= 1.41D+00 RLast= 2.98D-04 DXNew= 8.4090D-02 8.9402D-04 Trust test= 1.70D+03 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00317 0.00671 0.00811 0.02363 Eigenvalues --- 0.03165 0.04385 0.05718 0.05801 0.06000 Eigenvalues --- 0.06128 0.06348 0.06822 0.07484 0.08173 Eigenvalues --- 0.09763 0.11244 0.13587 0.15353 0.16382 Eigenvalues --- 0.17151 0.17914 0.18857 0.19506 0.22495 Eigenvalues --- 0.23807 0.25395 0.30278 0.31754 0.32590 Eigenvalues --- 0.34384 0.35960 0.36353 0.36855 0.37149 Eigenvalues --- 0.37334 0.38346 0.39078 0.39817 0.43480 Eigenvalues --- 0.47442 0.49654 0.61534 0.66819 1.22447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.02007703D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.30413 0.36650 0.06530 0.05099 0.21308 Iteration 1 RMS(Cart)= 0.00003484 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 -0.00001 0.00000 -0.00001 2.06011 R3 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R4 2.85241 -0.00001 -0.00002 0.00000 -0.00002 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85242 0.00000 -0.00002 0.00000 -0.00002 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85242 0.00000 -0.00002 -0.00001 -0.00003 2.85239 R13 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85241 -0.00001 -0.00002 0.00000 -0.00002 2.85239 A1 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A6 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A7 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92065 A8 1.92068 0.00000 -0.00002 -0.00001 -0.00002 1.92065 A9 1.90050 0.00000 0.00000 0.00000 0.00001 1.90051 A10 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92065 A11 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A12 1.90045 0.00001 0.00004 0.00000 0.00004 1.90049 A13 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A14 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A15 1.90051 0.00000 0.00000 0.00000 0.00001 1.90051 A16 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A17 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A18 1.90047 0.00000 0.00003 0.00000 0.00002 1.90049 A19 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A21 1.90049 0.00000 0.00002 -0.00001 0.00002 1.90051 A22 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A23 1.90052 -0.00001 -0.00001 0.00001 0.00000 1.90052 A24 1.90050 0.00000 0.00000 0.00000 0.00001 1.90050 A25 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A26 1.91064 0.00000 0.00000 0.00000 0.00001 1.91065 A27 1.91063 0.00000 0.00001 -0.00001 0.00001 1.91063 A28 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91065 0.00000 -0.00001 0.00000 -0.00002 1.91064 D1 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04719 D4 -1.04720 0.00000 0.00001 -0.00002 -0.00002 -1.04722 D5 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D6 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D7 1.04719 0.00000 0.00000 -0.00003 -0.00002 1.04717 D8 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D9 -1.04718 0.00000 -0.00001 -0.00002 -0.00003 -1.04721 D10 1.04709 0.00000 0.00007 0.00002 0.00008 1.04717 D11 -1.04731 0.00000 0.00007 0.00001 0.00007 -1.04723 D12 3.14146 0.00000 0.00009 0.00000 0.00009 3.14155 D13 3.14151 0.00000 0.00005 0.00002 0.00007 3.14157 D14 1.04711 0.00000 0.00005 0.00001 0.00006 1.04717 D15 -1.04730 0.00000 0.00007 0.00001 0.00008 -1.04723 D16 -1.04731 0.00000 0.00006 0.00002 0.00008 -1.04722 D17 3.14149 0.00000 0.00006 0.00001 0.00007 3.14156 D18 1.04707 0.00000 0.00009 0.00001 0.00009 1.04716 D19 1.04713 0.00000 0.00000 0.00002 0.00002 1.04716 D20 3.14151 0.00000 0.00001 0.00002 0.00003 3.14155 D21 -1.04727 0.00000 -0.00001 0.00003 0.00002 -1.04725 D22 3.14156 0.00000 -0.00001 0.00001 0.00001 3.14157 D23 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D24 1.04716 0.00000 -0.00002 0.00002 0.00000 1.04716 D25 -1.04721 0.00000 -0.00002 0.00001 -0.00001 -1.04722 D26 1.04717 0.00000 -0.00001 0.00002 0.00000 1.04717 D27 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D28 1.04721 0.00000 0.00001 -0.00003 -0.00002 1.04718 D29 -1.04716 0.00000 -0.00001 -0.00002 -0.00003 -1.04720 D30 -3.14157 0.00000 0.00001 -0.00004 -0.00002 -3.14159 D31 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D32 1.04724 0.00000 -0.00002 -0.00002 -0.00004 1.04720 D33 -1.04716 0.00000 0.00000 -0.00004 -0.00003 -1.04719 D34 -1.04718 0.00000 0.00000 -0.00003 -0.00003 -1.04721 D35 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D36 1.04723 0.00000 0.00000 -0.00003 -0.00003 1.04720 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-1.193078D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021427 0.531216 1.232427 2 1 0 -0.389851 1.557192 1.222808 3 1 0 -0.390116 0.010072 2.116134 4 1 0 1.068680 0.525529 1.222915 5 6 0 -0.021623 -1.603482 0.000093 6 1 0 -0.390272 -2.108070 0.893368 7 1 0 -0.390229 -2.108174 -0.893147 8 1 0 1.068485 -1.592551 0.000119 9 6 0 -2.034017 -0.180150 -0.000083 10 1 0 -2.386867 0.851330 -0.000104 11 1 0 -2.386989 -0.695843 -0.893348 12 1 0 -2.387073 -0.695816 0.893165 13 6 0 -0.021301 0.531102 -1.232442 14 1 0 1.068804 0.525452 -1.222817 15 1 0 -0.389882 0.009869 -2.116138 16 1 0 -0.389754 1.557068 -1.222950 17 7 0 -0.524598 -0.180322 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090165 1.786508 0.000000 4 H 1.090163 1.786517 1.786511 0.000000 5 C 2.464870 3.408883 2.686442 2.686399 0.000000 6 H 2.686418 3.680038 2.445748 3.028694 1.090161 7 H 3.408879 4.232277 3.680045 3.680016 1.090166 8 H 2.686425 3.680027 3.028769 2.445709 1.090163 9 C 2.464881 2.686466 2.686441 3.408876 2.464874 10 H 2.686431 2.445777 3.028727 3.680044 3.408882 11 H 3.408882 3.680060 3.680054 4.232253 2.686448 12 H 2.686445 3.028796 2.445765 3.680034 2.686408 13 C 2.464869 2.686437 3.408879 2.686423 2.464871 14 H 2.686422 3.028737 3.680035 2.445732 2.686429 15 H 3.408878 3.680050 4.232271 3.680025 2.686438 16 H 2.686432 2.445758 3.680038 3.028755 3.408875 17 N 1.509419 2.128937 2.128934 2.128916 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786513 1.786515 0.000000 9 C 2.686453 2.686425 3.408871 0.000000 10 H 3.680045 3.680047 4.232259 1.090162 0.000000 11 H 3.028798 2.445758 3.680037 1.090161 1.786512 12 H 2.445747 3.028705 3.680021 1.090162 1.786502 13 C 3.408876 2.686448 2.686400 2.464876 2.686467 14 H 3.680025 3.028769 2.445712 3.408878 3.680066 15 H 3.680053 2.445774 3.028717 2.686442 3.028795 16 H 4.232262 3.680050 3.680008 2.686435 2.445788 17 N 2.128935 2.128938 2.128921 1.509419 2.128932 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686421 3.408873 0.000000 14 H 3.680030 4.232253 1.090162 0.000000 15 H 2.445747 3.680036 1.090163 1.786509 0.000000 16 H 3.028728 3.680043 1.090162 1.786512 1.786508 17 N 2.128927 2.128918 1.509418 2.128927 2.128933 16 17 16 H 0.000000 17 N 2.128923 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 0.915880 -0.863289 0.833212 2 1 0 0.784810 -0.605118 1.884223 3 1 0 0.658684 -1.910143 0.670709 4 1 0 1.946667 -0.680226 0.529200 5 6 0 0.171077 -0.346964 -1.459005 6 1 0 -0.080304 -1.397826 -1.603738 7 1 0 -0.494085 0.281413 -2.051595 8 1 0 1.207648 -0.167868 -1.745187 9 6 0 -1.432012 -0.243337 0.410480 10 1 0 -1.544900 0.009979 1.464776 11 1 0 -2.084714 0.384276 -0.196588 12 1 0 -1.670989 -1.294991 0.251208 13 6 0 0.345053 1.453591 0.215309 14 1 0 1.380278 1.618677 -0.083872 15 1 0 -0.321434 2.068026 -0.390265 16 1 0 0.218379 1.693790 1.271108 17 7 0 -0.000005 0.000001 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174711 4.6174524 4.6174476 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 213.0905329783 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956565 0.101801 -0.039586 -0.270284 Ang= 33.90 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) = -214.181270216 A.U. after 6 cycles NFock= 6 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 0.000002849 -0.000000704 0.000002641 2 1 0.000000968 0.000001728 -0.000002983 3 1 -0.000002186 -0.000002473 0.000000977 4 1 0.000000176 0.000002233 -0.000000756 5 6 -0.000005206 0.000013386 -0.000006231 6 1 0.000002068 -0.000002671 0.000000515 7 1 -0.000000098 0.000001485 0.000000463 8 1 0.000001117 -0.000005911 0.000003884 9 6 0.000008022 0.000000421 0.000004046 10 1 -0.000008293 0.000000006 0.000001059 11 1 -0.000000843 -0.000001429 -0.000002665 12 1 -0.000006122 0.000004191 0.000001620 13 6 -0.000006311 -0.000003489 0.000005461 14 1 0.000000959 0.000005489 -0.000000510 15 1 -0.000002712 -0.000000455 -0.000000741 16 1 0.000004949 0.000002508 -0.000002965 17 7 0.000010665 -0.000014317 -0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014317 RMS 0.000004578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010339 RMS 0.000002961 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= 4.44D-06 DEPred=-1.19D-09 R=-3.72D+03 Trust test=-3.72D+03 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00057 0.00251 0.00671 0.01375 Eigenvalues --- 0.02725 0.03987 0.05278 0.05590 0.05895 Eigenvalues --- 0.06220 0.06442 0.06573 0.07357 0.07926 Eigenvalues --- 0.08565 0.10591 0.11831 0.13955 0.15601 Eigenvalues --- 0.16572 0.17692 0.18167 0.18893 0.21216 Eigenvalues --- 0.23314 0.24274 0.28356 0.30980 0.32195 Eigenvalues --- 0.35523 0.35820 0.35897 0.36603 0.37249 Eigenvalues --- 0.37735 0.38633 0.39641 0.41924 0.45206 Eigenvalues --- 0.48068 0.50969 0.77360 1.15495 1.60696 Eigenvalue 1 is 5.83D-05 Eigenvector: D22 D25 D19 D24 D27 1 0.23355 0.22897 0.22761 0.21990 0.21533 D21 D23 D26 D20 D16 1 0.21397 0.20963 0.20506 0.20370 0.19561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72990974D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.26435 0.05754 0.55331 0.36441 -0.23960 Iteration 1 RMS(Cart)= 0.00010364 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 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.85239 0.00000 -0.00001 -0.00002 -0.00003 2.85236 R5 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06010 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 -0.00001 0.00000 -0.00004 -0.00004 2.85236 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06009 R10 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 R11 2.06011 0.00000 0.00000 -0.00002 -0.00001 2.06009 R12 2.85239 0.00001 0.00000 -0.00005 -0.00005 2.85233 R13 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R14 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 A1 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92063 A2 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92064 A3 1.90052 0.00000 0.00000 0.00004 0.00004 1.90056 A4 1.92065 0.00000 -0.00001 0.00002 0.00002 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90049 0.00000 0.00000 -0.00003 -0.00003 1.90046 A7 1.92065 0.00000 -0.00001 -0.00001 -0.00002 1.92064 A8 1.92065 -0.00001 0.00000 0.00000 0.00000 1.92065 A9 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A10 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A11 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A12 1.90049 0.00001 0.00001 -0.00002 -0.00001 1.90048 A13 1.92066 0.00000 0.00001 -0.00004 -0.00002 1.92063 A14 1.92064 -0.00001 -0.00002 0.00002 0.00000 1.92063 A15 1.90051 0.00001 -0.00001 0.00004 0.00003 1.90055 A16 1.92066 0.00000 0.00001 0.00002 0.00003 1.92069 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90049 0.00001 0.00002 -0.00005 -0.00003 1.90046 A19 1.92065 0.00000 0.00000 0.00000 -0.00001 1.92064 A20 1.92065 -0.00001 0.00000 -0.00002 -0.00002 1.92064 A21 1.90051 0.00000 0.00002 -0.00002 0.00000 1.90051 A22 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92062 A23 1.90052 0.00000 -0.00003 0.00006 0.00003 1.90055 A24 1.90050 0.00001 0.00001 0.00001 0.00002 1.90053 A25 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A26 1.91065 0.00000 0.00001 0.00002 0.00003 1.91067 A27 1.91063 0.00000 0.00002 -0.00003 -0.00001 1.91062 A28 1.91063 0.00000 -0.00001 0.00003 0.00002 1.91065 A29 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A30 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 3.14157 0.00000 0.00001 0.00000 0.00000 3.14158 D2 -1.04722 0.00000 0.00000 0.00005 0.00004 -1.04718 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04720 D5 1.04718 0.00000 0.00000 0.00005 0.00005 1.04723 D6 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D7 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D8 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14157 D9 -1.04721 0.00000 0.00001 0.00001 0.00002 -1.04719 D10 1.04717 0.00000 0.00003 0.00009 0.00013 1.04730 D11 -1.04723 0.00000 0.00003 0.00005 0.00009 -1.04715 D12 3.14155 0.00000 0.00004 0.00006 0.00011 -3.14152 D13 3.14157 0.00000 0.00002 0.00010 0.00012 -3.14149 D14 1.04717 0.00000 0.00002 0.00006 0.00008 1.04725 D15 -1.04723 0.00000 0.00003 0.00007 0.00010 -1.04712 D16 -1.04722 0.00000 0.00003 0.00009 0.00012 -1.04710 D17 3.14156 0.00000 0.00003 0.00005 0.00008 -3.14154 D18 1.04716 0.00000 0.00004 0.00006 0.00011 1.04727 D19 1.04716 0.00000 0.00004 0.00015 0.00020 1.04736 D20 3.14155 0.00000 0.00004 0.00018 0.00022 -3.14142 D21 -1.04725 0.00000 0.00002 0.00020 0.00022 -1.04703 D22 3.14157 0.00000 0.00005 0.00013 0.00019 -3.14143 D23 -1.04723 0.00000 0.00005 0.00016 0.00021 -1.04702 D24 1.04716 0.00000 0.00003 0.00018 0.00020 1.04737 D25 -1.04722 0.00000 0.00007 0.00014 0.00021 -1.04702 D26 1.04717 0.00000 0.00006 0.00016 0.00023 1.04739 D27 3.14156 0.00000 0.00004 0.00018 0.00022 -3.14140 D28 1.04718 0.00000 0.00006 0.00006 0.00012 1.04730 D29 -1.04720 0.00000 0.00006 0.00007 0.00014 -1.04706 D30 -3.14159 0.00000 0.00008 0.00005 0.00013 -3.14146 D31 3.14158 0.00000 0.00005 0.00008 0.00013 -3.14148 D32 1.04720 0.00000 0.00005 0.00009 0.00014 1.04734 D33 -1.04719 0.00000 0.00007 0.00006 0.00013 -1.04706 D34 -1.04721 0.00000 0.00004 0.00009 0.00013 -1.04708 D35 3.14159 0.00000 0.00004 0.00010 0.00014 -3.14145 D36 1.04720 0.00000 0.00006 0.00008 0.00013 1.04733 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000439 0.000060 NO RMS Displacement 0.000104 0.000040 NO Predicted change in Energy=-1.581820D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021431 0.531193 1.232426 2 1 0 -0.389850 1.557167 1.222863 3 1 0 -0.390085 0.010030 2.116131 4 1 0 1.068670 0.525517 1.222860 5 6 0 -0.021620 -1.603464 0.000098 6 1 0 -0.390338 -2.108116 0.893307 7 1 0 -0.390130 -2.108128 -0.893194 8 1 0 1.068488 -1.592502 0.000231 9 6 0 -2.034003 -0.180155 -0.000097 10 1 0 -2.386879 0.851308 -0.000337 11 1 0 -2.386955 -0.696017 -0.893264 12 1 0 -2.387043 -0.695634 0.893257 13 6 0 -0.021332 0.531108 -1.232422 14 1 0 1.068770 0.525355 -1.222870 15 1 0 -0.390011 0.009984 -2.116136 16 1 0 -0.389671 1.557113 -1.222870 17 7 0 -0.524613 -0.180336 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090162 1.786495 0.000000 4 H 1.090158 1.786500 1.786513 0.000000 5 C 2.464832 3.408861 2.686396 2.686343 0.000000 6 H 2.686456 3.680068 2.445780 3.028750 1.090159 7 H 3.408844 4.232267 3.680031 3.679928 1.090164 8 H 2.686319 3.679944 3.028626 2.445573 1.090162 9 C 2.464868 2.686476 2.686458 3.408838 2.464852 10 H 2.686544 2.445930 3.028922 3.680104 3.408865 11 H 3.408857 3.680116 3.680007 4.232194 2.686330 12 H 2.686310 3.028618 2.445654 3.679919 2.686469 13 C 2.464848 2.686452 3.408858 2.686363 2.464854 14 H 2.686457 3.028831 3.680047 2.445730 2.686349 15 H 3.408867 3.680039 4.232267 3.680002 2.686517 16 H 2.686371 2.445732 3.679999 3.028621 3.408865 17 N 1.509404 2.128950 2.128916 2.128879 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786501 0.000000 8 H 1.786508 1.786517 0.000000 9 C 2.686417 2.686451 3.408837 0.000000 10 H 3.680077 3.680009 4.232229 1.090155 0.000000 11 H 3.028587 2.445684 3.679959 1.090154 1.786486 12 H 2.445800 3.028896 3.680022 1.090154 1.786487 13 C 3.408869 2.686382 2.686421 2.464825 2.686331 14 H 3.679995 3.028581 2.445668 3.408829 3.679992 15 H 3.680093 2.445809 3.028892 2.686351 3.028517 16 H 4.232269 3.680037 3.679983 2.686466 2.445728 17 N 2.128928 2.128918 2.128892 1.509390 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 C 2.686453 3.408811 0.000000 14 H 3.680003 4.232192 1.090159 0.000000 15 H 2.445739 3.680011 1.090158 1.786497 0.000000 16 H 3.028923 3.679994 1.090161 1.786498 1.786486 17 N 2.128895 2.128863 1.509419 2.128924 2.128952 16 17 16 H 0.000000 17 N 2.128940 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 0.973399 0.827904 0.803354 2 1 0 0.413991 1.538218 1.412421 3 1 0 1.556490 0.165148 1.443050 4 1 0 1.632611 1.361148 0.118128 5 6 0 0.761490 -0.988843 -0.848893 6 1 0 1.346160 -1.637577 -0.196396 7 1 0 0.050090 -1.581186 -1.424651 8 1 0 1.422425 -0.441439 -1.521179 9 6 0 -0.920004 -0.744615 0.936723 10 1 0 -1.464928 -0.022154 1.544625 11 1 0 -1.618251 -1.339019 0.347173 12 1 0 -0.322213 -1.395029 1.575507 13 6 0 -0.814890 0.905554 -0.891187 14 1 0 -0.141782 1.438130 -1.563300 15 1 0 -1.514182 0.298518 -1.466464 16 1 0 -1.360390 1.615333 -0.269016 17 7 0 0.000001 -0.000014 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176064 4.6175279 4.6174973 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 213.0923449261 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827584 0.392231 -0.020417 -0.401053 Ang= 68.30 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) = -214.181271529 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 0.000003874 -0.000005660 0.000007330 2 1 0.000001705 0.000003031 -0.000003196 3 1 -0.000003878 0.000000618 -0.000003905 4 1 0.000005907 0.000005209 -0.000003652 5 6 0.000001707 0.000001437 -0.000002814 6 1 0.000001833 0.000001472 0.000004389 7 1 -0.000001991 -0.000004764 0.000002685 8 1 -0.000001294 -0.000009125 -0.000003069 9 6 0.000000236 -0.000003348 0.000005960 10 1 -0.000003888 0.000005253 0.000004398 11 1 -0.000007356 -0.000001031 -0.000005003 12 1 -0.000011107 -0.000001276 0.000009492 13 6 0.000005618 0.000005343 -0.000005781 14 1 0.000003888 0.000003564 -0.000002317 15 1 -0.000008855 -0.000010865 0.000001192 16 1 0.000001014 0.000000818 0.000000206 17 7 0.000012586 0.000009324 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012586 RMS 0.000005250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022114 RMS 0.000004965 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= -1.31D-06 DEPred=-1.58D-09 R= 8.30D+02 TightC=F SS= 1.41D+00 RLast= 8.27D-04 DXNew= 8.4090D-02 2.4814D-03 Trust test= 8.30D+02 RLast= 8.27D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00056 0.00553 0.00667 0.00968 Eigenvalues --- 0.02853 0.04571 0.04968 0.05772 0.05913 Eigenvalues --- 0.06200 0.06524 0.06683 0.06850 0.08191 Eigenvalues --- 0.09450 0.11553 0.12014 0.13141 0.15084 Eigenvalues --- 0.16077 0.16832 0.18301 0.18883 0.20626 Eigenvalues --- 0.22611 0.26208 0.28719 0.29807 0.32177 Eigenvalues --- 0.33926 0.35737 0.35912 0.36543 0.37269 Eigenvalues --- 0.37390 0.37712 0.38835 0.39453 0.42014 Eigenvalues --- 0.42376 0.46654 0.58283 0.75298 1.11277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.01566221D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.08549 0.00762 0.33572 0.81467 -0.24351 Iteration 1 RMS(Cart)= 0.00011764 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 0.00001 0.00000 0.00001 2.06011 R2 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R3 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R4 2.85236 0.00000 0.00004 0.00000 0.00004 2.85240 R5 2.06010 0.00000 0.00001 0.00000 0.00001 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 2.85236 0.00001 0.00005 -0.00002 0.00003 2.85239 R9 2.06009 0.00001 0.00002 0.00000 0.00001 2.06011 R10 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R11 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R12 2.85233 0.00002 0.00006 0.00000 0.00006 2.85239 R13 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R14 2.06010 0.00001 0.00001 0.00001 0.00002 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00001 0.00001 -0.00002 -0.00001 2.85238 A1 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A2 1.92064 0.00000 0.00002 -0.00001 0.00000 1.92065 A3 1.90056 0.00000 -0.00004 0.00000 -0.00004 1.90052 A4 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A5 1.90051 -0.00001 0.00000 0.00000 0.00001 1.90052 A6 1.90046 0.00000 0.00002 0.00001 0.00003 1.90049 A7 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A8 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A9 1.90053 0.00000 -0.00002 0.00000 -0.00002 1.90051 A10 1.92066 -0.00001 0.00000 -0.00001 -0.00001 1.92065 A11 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A12 1.90048 0.00001 0.00000 0.00002 0.00002 1.90049 A13 1.92063 0.00000 0.00003 -0.00003 0.00000 1.92064 A14 1.92063 -0.00001 0.00001 0.00000 0.00001 1.92064 A15 1.90055 0.00000 -0.00004 0.00002 -0.00001 1.90053 A16 1.92069 -0.00001 -0.00002 -0.00001 -0.00003 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90046 0.00001 0.00002 0.00001 0.00003 1.90049 A19 1.92064 0.00001 0.00001 0.00001 0.00002 1.92066 A20 1.92064 0.00000 0.00002 0.00000 0.00001 1.92065 A21 1.90051 0.00001 0.00000 -0.00001 -0.00001 1.90050 A22 1.92062 0.00001 0.00003 0.00000 0.00003 1.92065 A23 1.90055 -0.00001 -0.00003 0.00000 -0.00003 1.90051 A24 1.90053 0.00000 -0.00003 0.00000 -0.00003 1.90049 A25 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A26 1.91067 0.00000 -0.00003 0.00000 -0.00003 1.91064 A27 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91063 A28 1.91065 0.00000 -0.00003 0.00001 -0.00002 1.91064 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91061 0.00000 0.00003 0.00000 0.00003 1.91064 D1 3.14158 0.00000 0.00000 -0.00007 -0.00008 3.14150 D2 -1.04718 0.00000 -0.00005 -0.00007 -0.00012 -1.04729 D3 1.04720 0.00000 -0.00002 -0.00007 -0.00009 1.04711 D4 -1.04720 0.00000 -0.00001 -0.00008 -0.00009 -1.04730 D5 1.04723 0.00000 -0.00005 -0.00008 -0.00013 1.04710 D6 -3.14158 0.00000 -0.00003 -0.00008 -0.00011 3.14150 D7 1.04718 0.00000 -0.00001 -0.00007 -0.00008 1.04710 D8 -3.14157 0.00000 -0.00005 -0.00007 -0.00012 3.14150 D9 -1.04719 0.00000 -0.00003 -0.00007 -0.00009 -1.04729 D10 1.04730 0.00000 -0.00016 -0.00002 -0.00018 1.04712 D11 -1.04715 0.00000 -0.00011 -0.00001 -0.00013 -1.04728 D12 -3.14152 0.00000 -0.00013 -0.00003 -0.00016 3.14150 D13 -3.14149 0.00000 -0.00015 -0.00001 -0.00016 3.14153 D14 1.04725 0.00000 -0.00011 0.00000 -0.00011 1.04714 D15 -1.04712 0.00000 -0.00013 -0.00001 -0.00015 -1.04727 D16 -1.04710 0.00000 -0.00016 -0.00001 -0.00017 -1.04726 D17 -3.14154 0.00000 -0.00012 0.00000 -0.00012 3.14153 D18 1.04727 0.00000 -0.00014 -0.00002 -0.00015 1.04712 D19 1.04736 0.00000 -0.00021 -0.00001 -0.00021 1.04714 D20 -3.14142 0.00000 -0.00023 -0.00002 -0.00024 3.14153 D21 -1.04703 0.00000 -0.00022 0.00000 -0.00022 -1.04725 D22 -3.14143 0.00000 -0.00019 -0.00002 -0.00022 3.14154 D23 -1.04702 0.00000 -0.00021 -0.00004 -0.00025 -1.04727 D24 1.04737 0.00000 -0.00021 -0.00001 -0.00022 1.04714 D25 -1.04702 0.00000 -0.00020 -0.00003 -0.00023 -1.04725 D26 1.04739 0.00000 -0.00022 -0.00004 -0.00026 1.04713 D27 -3.14140 0.00000 -0.00022 -0.00002 -0.00024 3.14154 D28 1.04730 0.00000 -0.00009 0.00000 -0.00009 1.04721 D29 -1.04706 0.00000 -0.00011 0.00001 -0.00010 -1.04716 D30 -3.14146 0.00000 -0.00010 -0.00001 -0.00011 -3.14157 D31 -3.14148 0.00000 -0.00010 0.00001 -0.00009 -3.14156 D32 1.04734 0.00000 -0.00012 0.00002 -0.00010 1.04725 D33 -1.04706 0.00000 -0.00011 0.00000 -0.00010 -1.04716 D34 -1.04708 0.00000 -0.00010 0.00001 -0.00008 -1.04717 D35 -3.14145 0.00000 -0.00012 0.00002 -0.00010 -3.14154 D36 1.04733 0.00000 -0.00011 0.00000 -0.00010 1.04723 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000459 0.000060 NO RMS Displacement 0.000118 0.000040 NO Predicted change in Energy=-2.986932D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021430 0.531215 1.232422 2 1 0 -0.389795 1.557214 1.222768 3 1 0 -0.390186 0.010119 2.116129 4 1 0 1.068677 0.525474 1.222948 5 6 0 -0.021614 -1.603479 0.000095 6 1 0 -0.390220 -2.108053 0.893399 7 1 0 -0.390244 -2.108194 -0.893121 8 1 0 1.068496 -1.592547 0.000082 9 6 0 -2.034019 -0.180158 -0.000087 10 1 0 -2.386889 0.851316 -0.000094 11 1 0 -2.386991 -0.695826 -0.893362 12 1 0 -2.387068 -0.695851 0.893150 13 6 0 -0.021304 0.531107 -1.232441 14 1 0 1.068801 0.525434 -1.222820 15 1 0 -0.389916 0.009899 -2.116145 16 1 0 -0.389735 1.557081 -1.222913 17 7 0 -0.524596 -0.180329 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786504 0.000000 4 H 1.090164 1.786513 1.786517 0.000000 5 C 2.464862 3.408880 2.686474 2.686362 0.000000 6 H 2.686388 3.680036 2.445756 3.028605 1.090164 7 H 3.408876 4.232281 3.680059 3.680001 1.090166 8 H 2.686441 3.680023 3.028852 2.445693 1.090165 9 C 2.464882 2.686504 2.686403 3.408879 2.464876 10 H 2.686439 2.445827 3.028669 3.680074 3.408892 11 H 3.408880 3.680080 3.680031 4.232255 2.686467 12 H 2.686454 3.028869 2.445733 3.680024 2.686393 13 C 2.464863 2.686398 3.408875 2.686453 2.464874 14 H 2.686420 3.028692 3.680051 2.445769 2.686410 15 H 3.408878 3.680016 4.232274 3.680061 2.686467 16 H 2.686395 2.445681 3.679986 3.028765 3.408871 17 N 1.509423 2.128946 2.128939 2.128921 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786509 1.786513 0.000000 9 C 2.686480 2.686415 3.408877 0.000000 10 H 3.680065 3.680052 4.232275 1.090163 0.000000 11 H 3.028860 2.445768 3.680046 1.090158 1.786498 12 H 2.445755 3.028660 3.680021 1.090163 1.786507 13 C 3.408880 2.686479 2.686389 2.464876 2.686486 14 H 3.679998 3.028781 2.445677 3.408874 3.680088 15 H 3.680092 2.445835 3.028732 2.686428 3.028788 16 H 4.232256 3.680083 3.679988 2.686442 2.445817 17 N 2.128934 2.128935 2.128921 1.509422 2.128949 11 12 13 14 15 11 H 0.000000 12 H 1.786512 0.000000 13 C 2.686412 3.408871 0.000000 14 H 3.680015 4.232245 1.090162 0.000000 15 H 2.445721 3.680021 1.090167 1.786521 0.000000 16 H 3.028733 3.680050 1.090163 1.786511 1.786514 17 N 2.128926 2.128919 1.509414 2.128915 2.128932 16 17 16 H 0.000000 17 N 2.128913 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 0.808951 0.138684 1.266768 2 1 0 0.424986 0.982628 1.840169 3 1 0 0.716928 -0.779849 1.846673 4 1 0 1.852447 0.310559 1.002131 5 6 0 0.521214 -1.165808 -0.804718 6 1 0 0.431576 -2.074248 -0.208766 7 1 0 -0.069179 -1.257334 -1.716596 8 1 0 1.566912 -0.983669 -1.053315 9 6 0 -1.448375 -0.238758 0.351531 10 1 0 -1.814917 0.608018 0.932111 11 1 0 -2.023463 -0.337363 -0.569335 12 1 0 -1.522803 -1.154434 0.938431 13 6 0 0.118210 1.265881 -0.813581 14 1 0 1.167053 1.429083 -1.062069 15 1 0 -0.469052 1.155575 -1.725403 16 1 0 -0.260441 2.101021 -0.223988 17 7 0 -0.000007 0.000002 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174824 4.6174593 4.6174360 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 213.0905535901 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942992 -0.095717 0.193265 0.253483 Ang= -38.88 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) = -214.181272879 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.000000457 -0.000000948 -0.000005016 2 1 0.000000015 0.000000967 -0.000003469 3 1 0.000001078 -0.000001963 -0.000001648 4 1 -0.000000735 0.000001460 -0.000004370 5 6 0.000000971 -0.000000234 -0.000003207 6 1 -0.000002310 -0.000003366 -0.000000703 7 1 -0.000000194 -0.000000760 -0.000000370 8 1 -0.000000067 0.000001146 0.000000711 9 6 -0.000003323 -0.000002452 -0.000000600 10 1 0.000004682 0.000001639 0.000000609 11 1 -0.000000345 -0.000001234 -0.000000536 12 1 0.000000690 -0.000001602 -0.000000175 13 6 -0.000004016 -0.000000889 -0.000005138 14 1 0.000002828 -0.000000661 -0.000003621 15 1 0.000002390 -0.000002137 -0.000001851 16 1 -0.000000926 0.000003200 -0.000000907 17 7 -0.000001196 0.000007836 0.000030291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030291 RMS 0.000004887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011798 RMS 0.000002562 Search for a local minimum. Step number 25 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 25 DE= -1.35D-06 DEPred=-2.99D-09 R= 4.52D+02 TightC=F SS= 1.41D+00 RLast= 9.41D-04 DXNew= 8.4090D-02 2.8218D-03 Trust test= 4.52D+02 RLast= 9.41D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00024 0.00181 0.00474 0.00798 0.02001 Eigenvalues --- 0.02803 0.03671 0.04974 0.05651 0.05939 Eigenvalues --- 0.06037 0.06448 0.06634 0.07164 0.07312 Eigenvalues --- 0.08140 0.10046 0.11199 0.15215 0.15523 Eigenvalues --- 0.16926 0.17994 0.18927 0.20806 0.22963 Eigenvalues --- 0.23654 0.25613 0.27127 0.29681 0.33623 Eigenvalues --- 0.35287 0.35587 0.36324 0.36698 0.37235 Eigenvalues --- 0.37533 0.37777 0.39144 0.40294 0.44246 Eigenvalues --- 0.47934 0.56125 0.67393 0.81912 1.36435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.23818619D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.23937 0.09125 0.00251 0.27883 0.38804 Iteration 1 RMS(Cart)= 0.00002602 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 2.06012 R2 2.06011 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 0.00000 -0.00002 -0.00002 2.85238 R5 2.06011 0.00000 0.00000 0.00001 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 -0.00001 2.06011 R8 2.85239 0.00000 0.00001 0.00002 0.00003 2.85242 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00001 0.00001 -0.00001 0.00000 2.85238 A1 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A2 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A3 1.90052 0.00000 0.00000 0.00002 0.00001 1.90054 A4 1.92066 0.00000 0.00000 0.00002 0.00001 1.92067 A5 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90049 A6 1.90049 0.00000 -0.00001 -0.00001 -0.00001 1.90048 A7 1.92066 0.00000 0.00000 0.00002 0.00001 1.92067 A8 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A10 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A12 1.90049 0.00000 -0.00001 0.00000 -0.00001 1.90049 A13 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A14 1.92064 0.00000 -0.00001 0.00000 -0.00001 1.92063 A15 1.90053 -0.00001 -0.00002 -0.00001 -0.00002 1.90051 A16 1.92066 0.00000 0.00001 -0.00004 -0.00003 1.92062 A17 1.90051 0.00000 0.00000 0.00002 0.00002 1.90053 A18 1.90049 0.00000 0.00000 0.00004 0.00004 1.90053 A19 1.92066 0.00000 -0.00001 -0.00001 -0.00002 1.92064 A20 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92062 A21 1.90050 0.00000 0.00001 0.00001 0.00002 1.90052 A22 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A23 1.90051 0.00000 0.00000 0.00003 0.00002 1.90054 A24 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A25 1.91062 0.00000 0.00001 0.00000 0.00000 1.91062 A26 1.91064 0.00000 0.00001 0.00002 0.00002 1.91066 A27 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A28 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91063 A29 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.14150 0.00000 0.00006 -0.00008 -0.00001 3.14149 D2 -1.04729 0.00000 0.00006 -0.00006 0.00000 -1.04729 D3 1.04711 0.00000 0.00007 -0.00007 0.00000 1.04711 D4 -1.04730 0.00000 0.00007 -0.00006 0.00001 -1.04729 D5 1.04710 0.00000 0.00007 -0.00005 0.00002 1.04712 D6 3.14150 0.00000 0.00008 -0.00006 0.00002 3.14152 D7 1.04710 0.00000 0.00006 -0.00006 0.00000 1.04711 D8 3.14150 0.00000 0.00006 -0.00004 0.00002 3.14151 D9 -1.04729 0.00000 0.00007 -0.00005 0.00001 -1.04727 D10 1.04712 0.00000 0.00003 0.00002 0.00005 1.04717 D11 -1.04728 0.00000 0.00002 0.00000 0.00002 -1.04725 D12 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D13 3.14153 0.00000 0.00002 0.00005 0.00006 -3.14159 D14 1.04714 0.00000 0.00001 0.00002 0.00003 1.04717 D15 -1.04727 0.00000 0.00003 0.00003 0.00005 -1.04722 D16 -1.04726 0.00000 0.00002 0.00004 0.00006 -1.04721 D17 3.14153 0.00000 0.00001 0.00001 0.00003 3.14155 D18 1.04712 0.00000 0.00003 0.00002 0.00005 1.04716 D19 1.04714 0.00000 0.00002 -0.00003 -0.00001 1.04714 D20 3.14153 0.00000 0.00003 -0.00002 0.00001 3.14154 D21 -1.04725 0.00000 0.00001 -0.00002 -0.00001 -1.04725 D22 3.14154 0.00000 0.00004 -0.00004 0.00000 3.14154 D23 -1.04727 0.00000 0.00005 -0.00002 0.00002 -1.04724 D24 1.04714 0.00000 0.00003 -0.00002 0.00001 1.04715 D25 -1.04725 0.00000 0.00005 -0.00005 0.00000 -1.04725 D26 1.04713 0.00000 0.00005 -0.00004 0.00001 1.04715 D27 3.14154 0.00000 0.00004 -0.00004 0.00000 3.14154 D28 1.04721 0.00000 0.00001 0.00001 0.00002 1.04723 D29 -1.04716 0.00000 0.00001 0.00002 0.00002 -1.04714 D30 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D31 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D32 1.04725 0.00000 0.00000 0.00002 0.00002 1.04726 D33 -1.04716 0.00000 0.00001 0.00002 0.00003 -1.04713 D34 -1.04717 0.00000 0.00000 0.00004 0.00003 -1.04713 D35 -3.14154 0.00000 -0.00001 0.00005 0.00004 -3.14151 D36 1.04723 0.00000 0.00001 0.00004 0.00005 1.04728 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000096 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-8.883794D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021424 0.531221 1.232418 2 1 0 -0.389778 1.557226 1.222770 3 1 0 -0.390167 0.010107 2.116122 4 1 0 1.068685 0.525481 1.222911 5 6 0 -0.021609 -1.603488 0.000106 6 1 0 -0.390244 -2.108072 0.893393 7 1 0 -0.390199 -2.108188 -0.893136 8 1 0 1.068499 -1.592543 0.000132 9 6 0 -2.034024 -0.180165 -0.000088 10 1 0 -2.386877 0.851312 -0.000101 11 1 0 -2.387005 -0.695844 -0.893355 12 1 0 -2.387119 -0.695849 0.893136 13 6 0 -0.021317 0.531107 -1.232431 14 1 0 1.068794 0.525429 -1.222844 15 1 0 -0.389933 0.009922 -2.116146 16 1 0 -0.389711 1.557094 -1.222893 17 7 0 -0.524603 -0.180326 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090167 1.786520 0.000000 4 H 1.090165 1.786508 1.786529 0.000000 5 C 2.464869 3.408896 2.686457 2.686355 0.000000 6 H 2.686417 3.680067 2.445761 3.028639 1.090165 7 H 3.408879 4.232294 3.680055 3.679974 1.090166 8 H 2.686417 3.680008 3.028796 2.445652 1.090162 9 C 2.464894 2.686532 2.686413 3.408881 2.464887 10 H 2.686434 2.445840 3.028675 3.680059 3.408891 11 H 3.408896 3.680112 3.680038 4.232258 2.686483 12 H 2.686508 3.028923 2.445789 3.680079 2.686438 13 C 2.464849 2.686391 3.408855 2.686418 2.464882 14 H 2.686432 3.028707 3.680057 2.445755 2.686423 15 H 3.408875 3.680014 4.232267 3.680036 2.686499 16 H 2.686373 2.445663 3.679971 3.028713 3.408886 17 N 1.509413 2.128947 2.128916 2.128903 1.509435 6 7 8 9 10 6 H 0.000000 7 H 1.786529 0.000000 8 H 1.786509 1.786509 0.000000 9 C 2.686474 2.686441 3.408880 0.000000 10 H 3.680057 3.680064 4.232263 1.090160 0.000000 11 H 3.028846 2.445803 3.680067 1.090158 1.786503 12 H 2.445789 3.028722 3.680055 1.090163 1.786499 13 C 3.408885 2.686461 2.686410 2.464867 2.686455 14 H 3.680024 3.028746 2.445706 3.408882 3.680076 15 H 3.680111 2.445841 3.028787 2.686423 3.028756 16 H 4.232269 3.680085 3.679998 2.686463 2.445816 17 N 2.128942 2.128947 2.128927 1.509421 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786491 0.000000 13 C 2.686422 3.408882 0.000000 14 H 3.680029 4.232283 1.090167 0.000000 15 H 2.445735 3.680032 1.090167 1.786510 0.000000 16 H 3.028780 3.680077 1.090163 1.786497 1.786517 17 N 2.128942 2.128946 1.509416 2.128935 2.128950 16 17 16 H 0.000000 17 N 2.128922 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 0.882043 0.285362 1.191177 2 1 0 0.672146 1.292190 1.552707 3 1 0 0.667478 -0.444392 1.972128 4 1 0 1.925295 0.208462 0.884304 5 6 0 0.280301 -1.392147 -0.511600 6 1 0 0.070508 -2.108930 0.282546 7 1 0 -0.361167 -1.588189 -1.370987 8 1 0 1.328230 -1.455906 -0.805254 9 6 0 -1.448861 0.102917 0.410598 10 1 0 -1.640771 1.111102 0.778270 11 1 0 -2.076915 -0.104657 -0.455950 12 1 0 -1.645332 -0.625497 1.197534 13 6 0 0.286516 1.003861 -1.090179 14 1 0 1.334393 0.921453 -1.379365 15 1 0 -0.355021 0.789312 -1.945084 16 1 0 0.081214 2.005081 -0.710885 17 7 0 -0.000007 0.000002 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174880 4.6174630 4.6173899 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 213.0902958528 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989213 0.117942 -0.014640 0.085634 Ang= 16.85 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) = -214.181273094 A.U. after 6 cycles NFock= 6 Conv=0.43D-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 -0.000003512 0.000002080 0.000008842 2 1 0.000000482 -0.000001554 -0.000002783 3 1 0.000001569 0.000000708 -0.000001437 4 1 0.000000032 -0.000001326 0.000002525 5 6 0.000000021 0.000007786 0.000004236 6 1 -0.000002354 -0.000000106 -0.000000593 7 1 -0.000000859 0.000000105 -0.000000962 8 1 0.000000202 0.000002067 0.000001679 9 6 -0.000002497 0.000003234 0.000003165 10 1 -0.000000750 0.000003621 -0.000000362 11 1 0.000000378 -0.000002570 -0.000002486 12 1 0.000006472 -0.000000559 0.000003503 13 6 0.000007263 0.000006224 -0.000004396 14 1 -0.000000719 -0.000004300 0.000000162 15 1 -0.000000493 -0.000001838 0.000004696 16 1 -0.000003784 0.000000287 -0.000002283 17 7 -0.000001451 -0.000013859 -0.000013508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013859 RMS 0.000004134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011092 RMS 0.000002763 Search for a local minimum. Step number 26 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 25 26 DE= -2.15D-07 DEPred=-8.88D-10 R= 2.42D+02 Trust test= 2.42D+02 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00369 0.00704 0.00819 0.02284 Eigenvalues --- 0.03363 0.04825 0.05274 0.05843 0.06009 Eigenvalues --- 0.06251 0.06332 0.06808 0.07039 0.07868 Eigenvalues --- 0.09608 0.11696 0.13405 0.15693 0.15864 Eigenvalues --- 0.17200 0.18305 0.20203 0.21965 0.23264 Eigenvalues --- 0.24915 0.28376 0.30953 0.31328 0.32766 Eigenvalues --- 0.35094 0.35724 0.36587 0.36911 0.37194 Eigenvalues --- 0.37553 0.38415 0.42237 0.43408 0.45442 Eigenvalues --- 0.48782 0.53629 0.62912 0.70578 1.18817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.86329227D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.23357 0.20877 0.14740 0.02260 0.38767 Iteration 1 RMS(Cart)= 0.00003942 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 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00001 0.00001 0.00000 0.00002 2.85239 R5 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R8 2.85242 -0.00001 -0.00002 -0.00001 -0.00002 2.85240 R9 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00001 0.00000 0.00001 2.85239 A1 1.92065 0.00000 -0.00001 0.00001 -0.00001 1.92065 A2 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A3 1.90054 0.00000 -0.00001 -0.00001 -0.00002 1.90052 A4 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A5 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A6 1.90048 0.00000 0.00000 0.00001 0.00001 1.90049 A7 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A8 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90051 A12 1.90049 0.00000 -0.00001 0.00003 0.00001 1.90050 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92063 0.00000 0.00000 0.00000 0.00000 1.92063 A15 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A16 1.92062 0.00000 0.00004 0.00000 0.00004 1.92066 A17 1.90053 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A18 1.90053 -0.00001 -0.00004 0.00001 -0.00003 1.90050 A19 1.92064 0.00000 0.00001 0.00000 0.00002 1.92066 A20 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A21 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90050 A22 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A23 1.90054 -0.00001 -0.00001 -0.00003 -0.00004 1.90050 A24 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A26 1.91066 0.00000 -0.00001 0.00000 -0.00002 1.91065 A27 1.91062 0.00000 0.00001 0.00001 0.00002 1.91064 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 D1 3.14149 0.00000 0.00006 0.00003 0.00009 3.14157 D2 -1.04729 0.00000 0.00005 0.00001 0.00007 -1.04723 D3 1.04711 0.00000 0.00006 0.00002 0.00008 1.04719 D4 -1.04729 0.00000 0.00005 0.00003 0.00007 -1.04721 D5 1.04712 0.00000 0.00004 0.00001 0.00005 1.04717 D6 3.14152 0.00000 0.00005 0.00002 0.00007 3.14159 D7 1.04711 0.00000 0.00005 0.00003 0.00008 1.04718 D8 3.14151 0.00000 0.00004 0.00002 0.00006 3.14157 D9 -1.04727 0.00000 0.00005 0.00003 0.00007 -1.04720 D10 1.04717 0.00000 -0.00003 0.00006 0.00004 1.04721 D11 -1.04725 0.00000 -0.00001 0.00007 0.00006 -1.04719 D12 3.14154 0.00000 -0.00002 0.00008 0.00006 -3.14159 D13 -3.14159 0.00000 -0.00004 0.00004 0.00001 -3.14158 D14 1.04717 0.00000 -0.00002 0.00005 0.00003 1.04720 D15 -1.04722 0.00000 -0.00003 0.00006 0.00003 -1.04719 D16 -1.04721 0.00000 -0.00003 0.00006 0.00002 -1.04719 D17 3.14155 0.00000 -0.00002 0.00007 0.00005 -3.14158 D18 1.04716 0.00000 -0.00003 0.00007 0.00004 1.04720 D19 1.04714 0.00000 0.00003 0.00000 0.00003 1.04717 D20 3.14154 0.00000 0.00002 -0.00001 0.00002 3.14155 D21 -1.04725 0.00000 0.00003 -0.00002 0.00001 -1.04724 D22 3.14154 0.00000 0.00004 -0.00001 0.00003 3.14157 D23 -1.04724 0.00000 0.00003 -0.00002 0.00001 -1.04723 D24 1.04715 0.00000 0.00003 -0.00003 0.00001 1.04716 D25 -1.04725 0.00000 0.00005 -0.00001 0.00004 -1.04721 D26 1.04715 0.00000 0.00004 -0.00002 0.00003 1.04717 D27 3.14154 0.00000 0.00005 -0.00002 0.00002 3.14156 D28 1.04723 0.00000 0.00000 -0.00001 -0.00002 1.04721 D29 -1.04714 0.00000 0.00000 -0.00002 -0.00002 -1.04716 D30 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D31 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D32 1.04726 0.00000 0.00000 -0.00003 -0.00003 1.04723 D33 -1.04713 0.00000 -0.00001 -0.00002 -0.00003 -1.04716 D34 -1.04713 0.00000 -0.00002 -0.00003 -0.00005 -1.04719 D35 -3.14151 0.00000 -0.00002 -0.00004 -0.00006 -3.14156 D36 1.04728 0.00000 -0.00003 -0.00003 -0.00005 1.04723 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000128 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.088502D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021422 0.531217 1.232430 2 1 0 -0.389846 1.557194 1.222815 3 1 0 -0.390117 0.010062 2.116127 4 1 0 1.068685 0.525539 1.222911 5 6 0 -0.021619 -1.603474 0.000096 6 1 0 -0.390301 -2.108071 0.893354 7 1 0 -0.390200 -2.108157 -0.893162 8 1 0 1.068492 -1.592557 0.000162 9 6 0 -2.034018 -0.180154 -0.000081 10 1 0 -2.386882 0.851322 -0.000110 11 1 0 -2.386984 -0.695849 -0.893347 12 1 0 -2.387075 -0.695817 0.893171 13 6 0 -0.021302 0.531106 -1.232449 14 1 0 1.068804 0.525425 -1.222839 15 1 0 -0.389920 0.009874 -2.116131 16 1 0 -0.389734 1.557081 -1.222945 17 7 0 -0.524595 -0.180318 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090165 1.786512 0.000000 4 H 1.090164 1.786512 1.786520 0.000000 5 C 2.464864 3.408879 2.686425 2.686399 0.000000 6 H 2.686426 3.680043 2.445744 3.028721 1.090162 7 H 3.408875 4.232276 3.680037 3.680009 1.090168 8 H 2.686412 3.680022 3.028735 2.445700 1.090166 9 C 2.464888 2.686476 2.686434 3.408882 2.464872 10 H 2.686451 2.445803 3.028737 3.680062 3.408885 11 H 3.408886 3.680069 3.680044 4.232256 2.686443 12 H 2.686451 3.028803 2.445757 3.680043 2.686412 13 C 2.464879 2.686448 3.408881 2.686428 2.464874 14 H 2.686442 3.028767 3.680047 2.445750 2.686411 15 H 3.408878 3.680049 4.232258 3.680033 2.686440 16 H 2.686432 2.445760 3.680036 3.028742 3.408878 17 N 1.509421 2.128940 2.128927 2.128918 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786512 1.786520 0.000000 9 C 2.686428 2.686434 3.408878 0.000000 10 H 3.680030 3.680054 4.232275 1.090163 0.000000 11 H 3.028764 2.445764 3.680049 1.090161 1.786509 12 H 2.445725 3.028729 3.680021 1.090164 1.786502 13 C 3.408878 2.686431 2.686433 2.464882 2.686478 14 H 3.680022 3.028718 2.445726 3.408882 3.680087 15 H 3.680039 2.445754 3.028770 2.686416 3.028768 16 H 4.232264 3.680045 3.680031 2.686457 2.445817 17 N 2.128931 2.128934 2.128930 1.509423 2.128942 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686421 3.408882 0.000000 14 H 3.680020 4.232260 1.090163 0.000000 15 H 2.445712 3.680017 1.090163 1.786516 0.000000 16 H 3.028752 3.680063 1.090164 1.786518 1.786514 17 N 2.128928 2.128927 1.509422 2.128925 2.128923 16 17 16 H 0.000000 17 N 2.128928 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 1.006518 -0.672463 0.901705 2 1 0 0.812057 -0.374198 1.932084 3 1 0 0.904943 -1.753110 0.800008 4 1 0 2.008647 -0.361821 0.605568 5 6 0 0.257574 -0.404323 -1.431262 6 1 0 0.161818 -1.487048 -1.514866 7 1 0 -0.473929 0.086213 -2.073714 8 1 0 1.265528 -0.095769 -1.709262 9 6 0 -1.393443 -0.421398 0.398886 10 1 0 -1.569329 -0.125125 1.433170 11 1 0 -2.112134 0.069291 -0.257741 12 1 0 -1.476384 -1.503991 0.301057 13 6 0 0.129352 1.498185 0.130668 14 1 0 1.138287 1.791980 -0.159490 15 1 0 -0.601181 1.973943 -0.523878 16 1 0 -0.058312 1.779609 1.167027 17 7 0 -0.000003 0.000003 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174703 4.6174531 4.6174237 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 213.0903453241 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894059 -0.443909 -0.046053 -0.038500 Ang= -53.22 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) = -214.181273873 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 -0.000001601 0.000000907 0.000000838 2 1 -0.000000311 -0.000000144 -0.000000906 3 1 -0.000000789 -0.000002098 0.000000238 4 1 0.000001345 0.000003535 -0.000001335 5 6 0.000003953 -0.000000886 -0.000002214 6 1 0.000001728 -0.000002089 0.000002825 7 1 0.000002655 -0.000003765 0.000001428 8 1 0.000000345 0.000002031 -0.000002653 9 6 -0.000001421 -0.000003562 0.000005636 10 1 0.000003949 0.000000874 -0.000004708 11 1 0.000000649 -0.000002063 0.000001774 12 1 0.000006120 -0.000005228 -0.000000340 13 6 -0.000000106 -0.000005070 0.000000946 14 1 0.000000215 0.000000316 0.000001731 15 1 -0.000000102 -0.000000154 0.000000744 16 1 -0.000001808 0.000003427 0.000000613 17 7 -0.000014823 0.000013970 -0.000004617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014823 RMS 0.000003801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009299 RMS 0.000002495 Search for a local minimum. Step number 27 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 25 26 27 DE= -7.79D-07 DEPred=-1.09D-09 R= 7.16D+02 Trust test= 7.16D+02 RLast= 2.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00249 0.00489 0.00753 0.01709 Eigenvalues --- 0.03291 0.04196 0.05326 0.05733 0.05992 Eigenvalues --- 0.06401 0.06553 0.06894 0.07535 0.08370 Eigenvalues --- 0.09809 0.12343 0.13252 0.15603 0.16470 Eigenvalues --- 0.17906 0.19052 0.20311 0.22163 0.24391 Eigenvalues --- 0.25366 0.28221 0.29512 0.30453 0.34491 Eigenvalues --- 0.36445 0.36691 0.36849 0.37322 0.37959 Eigenvalues --- 0.38345 0.40923 0.41810 0.43590 0.48229 Eigenvalues --- 0.50988 0.56893 0.74853 1.24452 1.96958 Eigenvalue 1 is 9.76D-05 Eigenvector: D33 D32 D30 D29 D4 1 -0.27751 -0.27008 -0.26233 -0.25490 -0.24344 D6 D31 D36 D35 D1 1 -0.24291 -0.22800 -0.22685 -0.21942 -0.21940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.41897424D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73779 0.08108 0.50834 0.05096 -0.37816 Iteration 1 RMS(Cart)= 0.00020434 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00003 0.00004 2.06015 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R4 2.85239 0.00000 0.00000 0.00009 0.00009 2.85248 R5 2.06011 0.00000 0.00000 0.00007 0.00008 2.06018 R6 2.06012 0.00000 0.00000 0.00003 0.00003 2.06014 R7 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R8 2.85240 0.00001 -0.00001 0.00007 0.00006 2.85246 R9 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R10 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06006 R11 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R12 2.85240 -0.00001 0.00000 0.00003 0.00003 2.85243 R13 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R14 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R15 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R16 2.85239 0.00000 -0.00001 0.00008 0.00007 2.85246 A1 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92066 A2 1.92065 0.00000 0.00000 -0.00008 -0.00009 1.92056 A3 1.90052 0.00000 0.00001 0.00003 0.00004 1.90056 A4 1.92066 0.00000 0.00000 0.00011 0.00012 1.92078 A5 1.90050 0.00000 0.00000 -0.00010 -0.00010 1.90040 A6 1.90049 0.00000 0.00000 0.00003 0.00003 1.90052 A7 1.92065 0.00000 0.00000 -0.00004 -0.00003 1.92062 A8 1.92065 0.00000 -0.00001 -0.00007 -0.00007 1.92058 A9 1.90051 0.00000 0.00000 0.00010 0.00010 1.90061 A10 1.92065 0.00000 0.00000 -0.00010 -0.00010 1.92056 A11 1.90051 0.00001 0.00000 0.00008 0.00008 1.90058 A12 1.90050 0.00000 0.00000 0.00003 0.00003 1.90053 A13 1.92065 0.00000 -0.00001 -0.00008 -0.00009 1.92056 A14 1.92063 0.00001 0.00000 0.00018 0.00019 1.92082 A15 1.90052 -0.00001 0.00001 0.00002 0.00003 1.90055 A16 1.92066 0.00000 0.00000 -0.00005 -0.00005 1.92061 A17 1.90050 0.00000 0.00000 -0.00005 -0.00005 1.90046 A18 1.90050 -0.00001 0.00000 -0.00002 -0.00002 1.90048 A19 1.92066 0.00000 0.00000 0.00003 0.00003 1.92069 A20 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92066 A21 1.90050 0.00000 0.00000 -0.00014 -0.00014 1.90036 A22 1.92065 0.00000 0.00000 0.00004 0.00004 1.92069 A23 1.90050 0.00000 0.00001 0.00003 0.00004 1.90053 A24 1.90050 0.00000 0.00000 0.00004 0.00003 1.90054 A25 1.91062 0.00000 0.00000 0.00004 0.00003 1.91065 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91064 0.00000 -0.00001 -0.00005 -0.00006 1.91058 A28 1.91063 0.00000 0.00001 0.00005 0.00005 1.91068 A29 1.91063 0.00000 0.00001 -0.00003 -0.00003 1.91060 A30 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 D1 3.14157 0.00000 -0.00004 -0.00040 -0.00045 3.14113 D2 -1.04723 0.00000 -0.00004 -0.00033 -0.00037 -1.04759 D3 1.04719 0.00000 -0.00005 -0.00035 -0.00040 1.04679 D4 -1.04721 0.00000 -0.00005 -0.00043 -0.00047 -1.04769 D5 1.04717 0.00000 -0.00004 -0.00035 -0.00039 1.04678 D6 3.14159 0.00000 -0.00005 -0.00038 -0.00043 3.14116 D7 1.04718 0.00000 -0.00004 -0.00034 -0.00038 1.04681 D8 3.14157 0.00000 -0.00004 -0.00026 -0.00030 3.14127 D9 -1.04720 0.00000 -0.00004 -0.00029 -0.00033 -1.04753 D10 1.04721 0.00000 -0.00003 0.00018 0.00015 1.04736 D11 -1.04719 0.00000 -0.00003 0.00013 0.00010 -1.04709 D12 -3.14159 0.00000 -0.00003 0.00011 0.00008 -3.14151 D13 -3.14158 0.00000 -0.00002 0.00023 0.00021 -3.14137 D14 1.04720 0.00000 -0.00002 0.00019 0.00017 1.04737 D15 -1.04719 0.00000 -0.00003 0.00017 0.00015 -1.04705 D16 -1.04719 0.00000 -0.00002 0.00018 0.00016 -1.04703 D17 -3.14158 0.00000 -0.00002 0.00013 0.00011 -3.14147 D18 1.04720 0.00000 -0.00003 0.00012 0.00009 1.04729 D19 1.04717 0.00000 0.00000 0.00010 0.00010 1.04727 D20 3.14155 0.00000 0.00000 0.00017 0.00017 -3.14146 D21 -1.04724 0.00000 0.00001 0.00017 0.00018 -1.04707 D22 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D23 -1.04723 0.00000 -0.00001 0.00006 0.00005 -1.04718 D24 1.04716 0.00000 0.00000 0.00005 0.00006 1.04721 D25 -1.04721 0.00000 -0.00001 -0.00012 -0.00013 -1.04734 D26 1.04717 0.00000 -0.00001 -0.00004 -0.00006 1.04712 D27 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D28 1.04721 0.00000 0.00002 -0.00037 -0.00035 1.04686 D29 -1.04716 0.00000 0.00002 -0.00036 -0.00034 -1.04750 D30 -3.14155 0.00000 0.00001 -0.00040 -0.00039 3.14124 D31 -3.14158 0.00000 0.00003 -0.00040 -0.00038 3.14123 D32 1.04723 0.00000 0.00003 -0.00039 -0.00036 1.04687 D33 -1.04716 0.00000 0.00002 -0.00043 -0.00042 -1.04757 D34 -1.04719 0.00000 0.00003 -0.00031 -0.00028 -1.04747 D35 -3.14156 0.00000 0.00003 -0.00030 -0.00027 3.14135 D36 1.04723 0.00000 0.00002 -0.00035 -0.00032 1.04691 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000771 0.000060 NO RMS Displacement 0.000204 0.000040 NO Predicted change in Energy=-1.157369D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021364 0.531247 1.232436 2 1 0 -0.389438 1.557369 1.222651 3 1 0 -0.390410 0.010295 2.116108 4 1 0 1.068757 0.525287 1.223039 5 6 0 -0.021619 -1.603512 0.000032 6 1 0 -0.390290 -2.108292 0.893240 7 1 0 -0.390062 -2.108198 -0.893298 8 1 0 1.068501 -1.592603 0.000153 9 6 0 -2.034074 -0.180125 0.000017 10 1 0 -2.386938 0.851364 -0.000131 11 1 0 -2.387047 -0.695818 -0.893216 12 1 0 -2.387078 -0.695868 0.893256 13 6 0 -0.021367 0.531140 -1.232458 14 1 0 1.068746 0.525691 -1.222567 15 1 0 -0.389688 0.009723 -2.116187 16 1 0 -0.390027 1.557060 -1.223092 17 7 0 -0.524635 -0.180336 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090183 0.000000 3 H 1.090165 1.786533 0.000000 4 H 1.090178 1.786484 1.786605 0.000000 5 C 2.464958 3.408996 2.686663 2.686346 0.000000 6 H 2.686695 3.680432 2.446185 3.028751 1.090202 7 H 3.409010 4.232448 3.680290 3.679984 1.090181 8 H 2.686460 3.680001 3.029021 2.445590 1.090175 9 C 2.464936 2.686735 2.686211 3.408952 2.464956 10 H 2.686566 2.446149 3.028529 3.680258 3.408981 11 H 3.408891 3.680243 3.679834 4.232283 2.686456 12 H 2.686533 3.029215 2.445551 3.680051 2.686459 13 C 2.464894 2.686295 3.408865 2.686610 2.464908 14 H 2.686152 3.028160 3.679880 2.445606 2.686476 15 H 3.408948 3.680088 4.232295 3.680122 2.686333 16 H 2.686601 2.445743 3.680046 3.029218 3.408955 17 N 1.509468 2.129022 2.128897 2.128988 1.509455 6 7 8 9 10 6 H 0.000000 7 H 1.786538 0.000000 8 H 1.786508 1.786477 0.000000 9 C 2.686578 2.686681 3.408969 0.000000 10 H 3.680255 3.680253 4.232379 1.090175 0.000000 11 H 3.028786 2.445969 3.680101 1.090135 1.786441 12 H 2.445834 3.028947 3.680053 1.090173 1.786636 13 C 3.409002 2.686460 2.686527 2.464931 2.686466 14 H 3.680122 3.028846 2.445857 3.408868 3.679968 15 H 3.680032 2.445617 3.028640 2.686702 3.029036 16 H 4.232455 3.680065 3.680219 2.686392 2.445668 17 N 2.129064 2.129030 2.128985 1.509440 2.128985 11 12 13 14 15 11 H 0.000000 12 H 1.786471 0.000000 13 C 2.686438 3.408929 0.000000 14 H 3.680090 4.232214 1.090172 0.000000 15 H 2.445995 3.680241 1.090189 1.786564 0.000000 16 H 3.028592 3.680058 1.090189 1.786545 1.786581 17 N 2.128887 2.128931 1.509459 2.128860 2.129001 16 17 16 H 0.000000 17 N 2.129004 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 -0.819772 0.740949 1.028317 2 1 0 -1.876710 0.624376 0.787918 3 1 0 -0.612225 0.322432 2.013318 4 1 0 -0.545486 1.795801 1.005008 5 6 0 1.467069 0.153448 0.320351 6 1 0 1.657341 -0.260243 1.310906 7 1 0 2.049906 -0.384581 -0.427528 8 1 0 1.723333 1.212924 0.302423 9 6 0 -0.369336 -1.463431 0.021478 10 1 0 -1.429741 -1.563325 -0.210996 11 1 0 0.227659 -1.989040 -0.723994 12 1 0 -0.164886 -1.864505 1.014362 13 6 0 -0.278001 0.569035 -1.370148 14 1 0 -0.008438 1.625344 -1.374805 15 1 0 0.318557 0.027864 -2.104836 16 1 0 -1.339101 0.453181 -1.591857 17 7 0 0.000004 -0.000033 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173340 4.6172737 4.6171524 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 213.0861520329 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.593236 0.391460 0.545599 -0.444019 Ang= 107.23 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) = -214.181273989 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 -0.000008669 -0.000001848 -0.000012927 2 1 -0.000008054 -0.000015805 -0.000006140 3 1 0.000011722 0.000004389 0.000005972 4 1 -0.000008283 -0.000011038 0.000003825 5 6 -0.000000574 -0.000014222 0.000011991 6 1 -0.000002085 0.000024350 -0.000017270 7 1 -0.000006654 0.000014243 0.000008047 8 1 -0.000007619 0.000012204 0.000000703 9 6 0.000010612 -0.000003172 0.000004816 10 1 0.000007213 -0.000003503 0.000015167 11 1 -0.000006304 -0.000013051 -0.000016215 12 1 -0.000004856 0.000013688 -0.000003062 13 6 -0.000000637 -0.000004527 0.000006496 14 1 -0.000002466 -0.000005111 -0.000011071 15 1 0.000003667 0.000009167 0.000014528 16 1 0.000001522 -0.000017994 0.000003825 17 7 0.000021464 0.000012232 -0.000008685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024350 RMS 0.000010331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040126 RMS 0.000009963 Search for a local minimum. Step number 28 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 25 26 27 28 DE= -1.16D-07 DEPred=-1.16D-09 R= 1.00D+02 Trust test= 1.00D+02 RLast= 1.72D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 ITU= -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00259 0.00590 0.00691 0.01845 Eigenvalues --- 0.04289 0.04502 0.05321 0.05704 0.05794 Eigenvalues --- 0.06326 0.06639 0.06916 0.07270 0.07544 Eigenvalues --- 0.10593 0.11351 0.12931 0.15601 0.16703 Eigenvalues --- 0.16926 0.17724 0.19082 0.21375 0.23026 Eigenvalues --- 0.24786 0.25912 0.29895 0.31401 0.33509 Eigenvalues --- 0.36087 0.36218 0.36985 0.37340 0.37492 Eigenvalues --- 0.38053 0.39327 0.40359 0.43153 0.44170 Eigenvalues --- 0.46337 0.48037 0.63983 0.71200 1.20149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.46136715D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04040 0.79498 0.00154 0.04380 0.11928 Iteration 1 RMS(Cart)= 0.00019832 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00001 -0.00004 0.00000 -0.00003 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06014 -0.00001 -0.00003 0.00001 -0.00002 2.06012 R4 2.85248 -0.00002 -0.00009 0.00001 -0.00008 2.85240 R5 2.06018 -0.00003 -0.00007 0.00001 -0.00006 2.06012 R6 2.06014 -0.00001 -0.00003 -0.00002 -0.00004 2.06010 R7 2.06013 -0.00001 -0.00002 0.00000 -0.00002 2.06012 R8 2.85246 -0.00004 -0.00006 0.00000 -0.00006 2.85239 R9 2.06013 -0.00001 -0.00002 0.00001 -0.00002 2.06012 R10 2.06006 0.00002 0.00005 0.00003 0.00007 2.06013 R11 2.06013 -0.00001 -0.00002 0.00001 -0.00001 2.06012 R12 2.85243 -0.00001 -0.00004 0.00000 -0.00004 2.85239 R13 2.06013 0.00000 -0.00002 0.00000 -0.00002 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00004 2.06011 R16 2.85246 -0.00002 -0.00007 -0.00001 -0.00008 2.85238 A1 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A2 1.92056 0.00001 0.00008 0.00007 0.00015 1.92071 A3 1.90056 -0.00002 -0.00003 -0.00007 -0.00010 1.90046 A4 1.92078 -0.00001 -0.00011 -0.00002 -0.00013 1.92065 A5 1.90040 0.00002 0.00010 0.00001 0.00011 1.90051 A6 1.90052 0.00000 -0.00003 0.00000 -0.00003 1.90048 A7 1.92062 0.00001 0.00003 0.00002 0.00005 1.92066 A8 1.92058 0.00002 0.00007 0.00004 0.00011 1.92069 A9 1.90061 -0.00002 -0.00010 -0.00001 -0.00010 1.90051 A10 1.92056 0.00001 0.00010 0.00003 0.00013 1.92068 A11 1.90058 -0.00001 -0.00007 -0.00004 -0.00011 1.90047 A12 1.90053 -0.00001 -0.00003 -0.00005 -0.00008 1.90045 A13 1.92056 0.00001 0.00008 0.00006 0.00014 1.92070 A14 1.92082 -0.00001 -0.00018 0.00007 -0.00011 1.92071 A15 1.90055 -0.00001 -0.00002 -0.00005 -0.00007 1.90047 A16 1.92061 0.00000 0.00005 0.00001 0.00007 1.92068 A17 1.90046 0.00000 0.00005 -0.00002 0.00002 1.90048 A18 1.90048 0.00001 0.00002 -0.00006 -0.00004 1.90043 A19 1.92069 -0.00001 -0.00003 0.00000 -0.00004 1.92065 A20 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A21 1.90036 0.00001 0.00014 -0.00001 0.00013 1.90048 A22 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92066 A23 1.90053 0.00000 -0.00003 0.00000 -0.00003 1.90051 A24 1.90054 -0.00001 -0.00003 -0.00001 -0.00004 1.90049 A25 1.91065 0.00000 -0.00003 0.00007 0.00003 1.91069 A26 1.91064 0.00000 0.00001 -0.00005 -0.00004 1.91060 A27 1.91058 0.00000 0.00006 0.00000 0.00006 1.91064 A28 1.91068 0.00000 -0.00005 0.00000 -0.00005 1.91063 A29 1.91060 0.00000 0.00002 -0.00002 0.00001 1.91061 A30 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91064 D1 3.14113 0.00000 0.00043 0.00009 0.00051 -3.14155 D2 -1.04759 0.00000 0.00035 0.00009 0.00045 -1.04714 D3 1.04679 0.00000 0.00038 0.00007 0.00045 1.04724 D4 -1.04769 0.00000 0.00045 0.00006 0.00051 -1.04718 D5 1.04678 0.00000 0.00038 0.00007 0.00045 1.04723 D6 3.14116 0.00000 0.00041 0.00004 0.00045 -3.14158 D7 1.04681 0.00000 0.00036 0.00004 0.00040 1.04721 D8 3.14127 0.00000 0.00029 0.00005 0.00034 -3.14158 D9 -1.04753 0.00000 0.00031 0.00002 0.00034 -1.04720 D10 1.04736 0.00000 -0.00014 -0.00014 -0.00028 1.04708 D11 -1.04709 0.00000 -0.00010 -0.00012 -0.00021 -1.04731 D12 -3.14151 0.00000 -0.00007 -0.00011 -0.00018 3.14150 D13 -3.14137 -0.00001 -0.00020 -0.00015 -0.00034 3.14147 D14 1.04737 0.00000 -0.00016 -0.00013 -0.00028 1.04709 D15 -1.04705 0.00000 -0.00013 -0.00011 -0.00025 -1.04730 D16 -1.04703 0.00000 -0.00014 -0.00016 -0.00030 -1.04733 D17 -3.14147 0.00000 -0.00010 -0.00014 -0.00024 3.14147 D18 1.04729 0.00000 -0.00008 -0.00013 -0.00021 1.04708 D19 1.04727 0.00000 -0.00008 -0.00008 -0.00016 1.04711 D20 -3.14146 -0.00001 -0.00014 -0.00004 -0.00018 3.14155 D21 -1.04707 -0.00001 -0.00014 -0.00006 -0.00020 -1.04727 D22 3.14155 0.00000 0.00004 -0.00006 -0.00002 3.14153 D23 -1.04718 0.00000 -0.00003 -0.00001 -0.00004 -1.04722 D24 1.04721 0.00000 -0.00003 -0.00004 -0.00007 1.04715 D25 -1.04734 0.00001 0.00014 -0.00010 0.00004 -1.04729 D26 1.04712 0.00000 0.00008 -0.00005 0.00003 1.04714 D27 3.14151 0.00000 0.00007 -0.00007 0.00000 3.14151 D28 1.04686 0.00000 0.00035 -0.00024 0.00010 1.04697 D29 -1.04750 0.00000 0.00034 -0.00031 0.00002 -1.04748 D30 3.14124 0.00000 0.00038 -0.00030 0.00008 3.14133 D31 3.14123 0.00000 0.00037 -0.00025 0.00012 3.14135 D32 1.04687 0.00000 0.00036 -0.00032 0.00004 1.04691 D33 -1.04757 0.00000 0.00041 -0.00031 0.00010 -1.04747 D34 -1.04747 0.00000 0.00029 -0.00025 0.00004 -1.04743 D35 3.14135 0.00000 0.00028 -0.00032 -0.00004 3.14131 D36 1.04691 0.00000 0.00032 -0.00030 0.00002 1.04693 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000950 0.000060 NO RMS Displacement 0.000198 0.000040 NO Predicted change in Energy=-2.264481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021433 0.531224 1.232442 2 1 0 -0.389941 1.557172 1.222778 3 1 0 -0.390109 0.010070 2.116149 4 1 0 1.068678 0.525563 1.222928 5 6 0 -0.021657 -1.603507 0.000056 6 1 0 -0.390256 -2.108089 0.893366 7 1 0 -0.390378 -2.108148 -0.893157 8 1 0 1.068454 -1.592571 -0.000026 9 6 0 -2.034001 -0.180113 -0.000056 10 1 0 -2.386778 0.851397 -0.000044 11 1 0 -2.386972 -0.695788 -0.893346 12 1 0 -2.387000 -0.695828 0.893192 13 6 0 -0.021282 0.531082 -1.232435 14 1 0 1.068824 0.525626 -1.222666 15 1 0 -0.389661 0.009690 -2.116124 16 1 0 -0.389938 1.556979 -1.223064 17 7 0 -0.524582 -0.180335 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090166 1.786515 0.000000 4 H 1.090168 1.786557 1.786515 0.000000 5 C 2.464924 3.408896 2.686492 2.686482 0.000000 6 H 2.686443 3.680034 2.445771 3.028732 1.090170 7 H 3.408897 4.232228 3.680051 3.680094 1.090159 8 H 2.686511 3.680088 3.028872 2.445835 1.090167 9 C 2.464849 2.686339 2.686424 3.408854 2.464868 10 H 2.686334 2.445562 3.028662 3.679947 3.408863 11 H 3.408858 3.679938 3.680049 4.232238 2.686417 12 H 2.686383 3.028677 2.445709 3.679978 2.686339 13 C 2.464877 2.686417 3.408886 2.686420 2.464853 14 H 2.686308 3.028577 3.679942 2.445595 2.686523 15 H 3.408884 3.680077 4.232274 3.679966 2.686271 16 H 2.686537 2.445841 3.680119 3.028904 3.408860 17 N 1.509427 2.128902 2.128941 2.128921 1.509421 6 7 8 9 10 6 H 0.000000 7 H 1.786523 0.000000 8 H 1.786545 1.786531 0.000000 9 C 2.686483 2.686345 3.408851 0.000000 10 H 3.680059 3.679969 4.232211 1.090167 0.000000 11 H 3.028830 2.445640 3.679975 1.090173 1.786552 12 H 2.445704 3.028563 3.679966 1.090167 1.786554 13 C 3.408869 2.686424 2.686309 2.464871 2.686440 14 H 3.680076 3.028962 2.445732 3.408865 3.679962 15 H 3.679948 2.445586 3.028401 2.686563 3.028984 16 H 4.232257 3.679946 3.680000 2.686294 2.445607 17 N 2.128936 2.128901 2.128891 1.509418 2.128907 11 12 13 14 15 11 H 0.000000 12 H 1.786538 0.000000 13 C 2.686388 3.408844 0.000000 14 H 3.680058 4.232201 1.090163 0.000000 15 H 2.445841 3.680096 1.090165 1.786514 0.000000 16 H 3.028501 3.679937 1.090166 1.786526 1.786522 17 N 2.128913 2.128876 1.509417 2.128910 2.128927 16 17 16 H 0.000000 17 N 2.128918 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 -1.215684 0.222807 0.866518 2 1 0 -1.988208 0.710834 0.271963 3 1 0 -1.574462 -0.741803 1.226057 4 1 0 -0.937160 0.855664 1.709359 5 6 0 1.078939 -0.675782 0.810916 6 1 0 0.702342 -1.633389 1.170965 7 1 0 1.951589 -0.832098 0.176490 8 1 0 1.339728 -0.035872 1.654104 9 6 0 -0.371287 -0.875526 -1.172143 10 1 0 -1.150443 -0.378932 -1.750741 11 1 0 0.512695 -1.030171 -1.791124 12 1 0 -0.736532 -1.831623 -0.796727 13 6 0 0.508028 1.328497 -0.505300 14 1 0 0.772930 1.952842 0.348208 15 1 0 1.385345 1.156721 -1.129213 16 1 0 -0.277810 1.807865 -1.089361 17 7 0 0.000001 -0.000002 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175778 4.6174644 4.6173985 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 213.0908845942 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885587 -0.373627 0.247293 0.122409 Ang= -55.35 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) = -214.181276903 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000005451 -0.000003549 0.000000739 2 1 0.000006729 0.000003696 0.000000166 3 1 -0.000001318 -0.000003305 -0.000000658 4 1 -0.000003317 0.000003598 -0.000004260 5 6 0.000008821 0.000003574 0.000009553 6 1 0.000001731 0.000004943 -0.000002444 7 1 0.000000055 -0.000001341 -0.000001096 8 1 -0.000004882 -0.000003653 0.000000811 9 6 -0.000003508 -0.000009121 -0.000004123 10 1 -0.000001488 -0.000007225 0.000001529 11 1 0.000001677 0.000010275 0.000004894 12 1 -0.000006193 0.000004161 -0.000002797 13 6 -0.000002162 0.000004463 0.000000810 14 1 0.000003816 -0.000000886 0.000000044 15 1 -0.000003458 -0.000001663 -0.000001522 16 1 0.000002989 -0.000000023 0.000000302 17 7 -0.000004942 -0.000003944 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010275 RMS 0.000004174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010747 RMS 0.000003552 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -2.91D-06 DEPred=-2.26D-08 R= 1.29D+02 TightC=F SS= 1.41D+00 RLast= 1.65D-03 DXNew= 8.4090D-02 4.9428D-03 Trust test= 1.29D+02 RLast= 1.65D-03 DXMaxT set to 5.00D-02 ITU= 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 -1 ITU= 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00430 0.00652 0.00830 0.03057 Eigenvalues --- 0.04119 0.04292 0.05503 0.05630 0.05981 Eigenvalues --- 0.06046 0.06440 0.06865 0.07303 0.07943 Eigenvalues --- 0.08324 0.11548 0.13263 0.16010 0.16666 Eigenvalues --- 0.17604 0.18713 0.19209 0.21854 0.23397 Eigenvalues --- 0.24613 0.25761 0.28329 0.30902 0.32270 Eigenvalues --- 0.35072 0.36561 0.37061 0.37186 0.37605 Eigenvalues --- 0.38791 0.39503 0.40320 0.42239 0.43813 Eigenvalues --- 0.46291 0.52534 0.62201 0.70650 1.15598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.92170471D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.11717 0.01538 0.36435 -0.09802 0.60113 Iteration 1 RMS(Cart)= 0.00018865 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06013 R2 2.06011 0.00000 0.00000 0.00002 0.00001 2.06013 R3 2.06012 0.00000 -0.00001 0.00002 0.00001 2.06013 R4 2.85240 0.00000 0.00000 -0.00002 -0.00003 2.85238 R5 2.06012 -0.00001 -0.00001 0.00001 0.00000 2.06012 R6 2.06010 0.00000 0.00001 0.00002 0.00003 2.06013 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85239 0.00000 0.00000 0.00002 0.00001 2.85241 R9 2.06012 -0.00001 -0.00001 0.00001 0.00001 2.06012 R10 2.06013 -0.00001 -0.00002 0.00000 -0.00002 2.06011 R11 2.06012 0.00000 -0.00001 0.00001 0.00001 2.06012 R12 2.85239 0.00001 0.00001 -0.00002 -0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85238 0.00000 0.00000 -0.00002 -0.00002 2.85237 A1 1.92065 0.00000 -0.00001 0.00006 0.00005 1.92070 A2 1.92071 0.00000 -0.00006 -0.00001 -0.00007 1.92065 A3 1.90046 0.00001 0.00005 -0.00002 0.00003 1.90049 A4 1.92065 0.00000 0.00001 0.00006 0.00007 1.92072 A5 1.90051 0.00000 0.00000 -0.00008 -0.00008 1.90043 A6 1.90048 0.00000 0.00001 -0.00002 -0.00001 1.90047 A7 1.92066 0.00000 -0.00001 0.00004 0.00003 1.92070 A8 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92066 A9 1.90051 0.00000 0.00000 -0.00003 -0.00003 1.90048 A10 1.92068 0.00000 -0.00003 0.00001 -0.00002 1.92066 A11 1.90047 0.00000 0.00003 0.00000 0.00004 1.90051 A12 1.90045 0.00001 0.00004 -0.00004 0.00000 1.90045 A13 1.92070 0.00000 -0.00005 0.00004 -0.00001 1.92068 A14 1.92071 -0.00001 -0.00006 0.00003 -0.00003 1.92068 A15 1.90047 0.00000 0.00005 -0.00005 0.00000 1.90047 A16 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A17 1.90048 0.00000 0.00002 -0.00001 0.00001 1.90049 A18 1.90043 0.00001 0.00005 0.00000 0.00005 1.90049 A19 1.92065 0.00000 0.00001 0.00003 0.00004 1.92070 A20 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A21 1.90048 0.00000 0.00001 -0.00002 -0.00001 1.90047 A22 1.92066 0.00000 -0.00001 0.00005 0.00005 1.92071 A23 1.90051 0.00000 0.00000 -0.00004 -0.00004 1.90046 A24 1.90049 0.00000 0.00000 -0.00003 -0.00003 1.90046 A25 1.91069 -0.00001 -0.00006 -0.00003 -0.00009 1.91059 A26 1.91060 0.00001 0.00003 0.00002 0.00005 1.91065 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91061 0.00000 0.00002 -0.00001 0.00001 1.91063 A30 1.91064 0.00000 0.00000 0.00003 0.00004 1.91067 D1 -3.14155 0.00000 -0.00010 -0.00005 -0.00015 3.14149 D2 -1.04714 0.00000 -0.00011 -0.00007 -0.00018 -1.04733 D3 1.04724 0.00000 -0.00009 -0.00002 -0.00011 1.04713 D4 -1.04718 0.00000 -0.00008 -0.00003 -0.00012 -1.04729 D5 1.04723 0.00000 -0.00009 -0.00006 -0.00015 1.04708 D6 -3.14158 0.00000 -0.00007 -0.00001 -0.00008 3.14153 D7 1.04721 0.00000 -0.00007 -0.00001 -0.00008 1.04713 D8 -3.14158 0.00000 -0.00008 -0.00004 -0.00012 3.14149 D9 -1.04720 0.00000 -0.00005 0.00001 -0.00004 -1.04724 D10 1.04708 0.00000 0.00006 0.00014 0.00021 1.04729 D11 -1.04731 0.00000 0.00006 0.00015 0.00021 -1.04710 D12 3.14150 0.00000 0.00004 0.00012 0.00016 -3.14153 D13 3.14147 0.00000 0.00008 0.00018 0.00025 -3.14146 D14 1.04709 0.00000 0.00007 0.00018 0.00025 1.04734 D15 -1.04730 0.00000 0.00005 0.00016 0.00020 -1.04709 D16 -1.04733 0.00000 0.00009 0.00017 0.00025 -1.04708 D17 3.14147 0.00000 0.00008 0.00017 0.00025 -3.14146 D18 1.04708 0.00000 0.00006 0.00015 0.00020 1.04729 D19 1.04711 0.00000 0.00004 0.00008 0.00012 1.04723 D20 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D21 -1.04727 0.00000 0.00002 0.00004 0.00007 -1.04720 D22 3.14153 0.00000 0.00002 0.00009 0.00011 -3.14155 D23 -1.04722 -0.00001 -0.00003 0.00005 0.00002 -1.04720 D24 1.04715 0.00000 0.00000 0.00006 0.00006 1.04721 D25 -1.04729 0.00000 0.00005 0.00007 0.00012 -1.04717 D26 1.04714 0.00000 0.00000 0.00003 0.00003 1.04718 D27 3.14151 0.00000 0.00003 0.00004 0.00007 3.14158 D28 1.04697 0.00000 0.00021 0.00014 0.00035 1.04731 D29 -1.04748 0.00000 0.00027 0.00018 0.00045 -1.04703 D30 3.14133 0.00000 0.00025 0.00018 0.00043 -3.14143 D31 3.14135 0.00000 0.00023 0.00014 0.00036 -3.14147 D32 1.04691 0.00000 0.00029 0.00018 0.00047 1.04737 D33 -1.04747 0.00000 0.00027 0.00018 0.00045 -1.04703 D34 -1.04743 0.00000 0.00022 0.00016 0.00038 -1.04705 D35 3.14131 0.00000 0.00028 0.00020 0.00048 -3.14140 D36 1.04693 0.00000 0.00026 0.00020 0.00046 1.04739 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000740 0.000060 NO RMS Displacement 0.000189 0.000040 NO Predicted change in Energy=-4.483279D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021426 0.531218 1.232408 2 1 0 -0.389799 1.557221 1.222737 3 1 0 -0.390208 0.010048 2.116070 4 1 0 1.068691 0.525483 1.222885 5 6 0 -0.021611 -1.603459 0.000095 6 1 0 -0.390364 -2.108056 0.893334 7 1 0 -0.390088 -2.108128 -0.893223 8 1 0 1.068499 -1.592472 0.000263 9 6 0 -2.034023 -0.180172 -0.000067 10 1 0 -2.386860 0.851320 -0.000134 11 1 0 -2.386982 -0.695923 -0.893305 12 1 0 -2.387041 -0.695828 0.893214 13 6 0 -0.021315 0.531111 -1.232448 14 1 0 1.068802 0.525309 -1.222863 15 1 0 -0.390052 0.009926 -2.116117 16 1 0 -0.389643 1.557130 -1.222833 17 7 0 -0.524610 -0.180305 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090173 0.000000 3 H 1.090173 1.786558 0.000000 4 H 1.090173 1.786526 1.786571 0.000000 5 C 2.464841 3.408858 2.686376 2.686329 0.000000 6 H 2.686420 3.680049 2.445699 3.028691 1.090171 7 H 3.408865 4.232265 3.680015 3.679926 1.090176 8 H 2.686294 3.679897 3.028619 2.445513 1.090166 9 C 2.464876 2.686495 2.686325 3.408869 2.464862 10 H 2.686430 2.445805 3.028643 3.680051 3.408863 11 H 3.408869 3.680086 3.679924 4.232229 2.686404 12 H 2.686415 3.028827 2.445604 3.679995 2.686394 13 C 2.464856 2.686376 3.408836 2.686411 2.464864 14 H 2.686445 3.028748 3.680037 2.445748 2.686313 15 H 3.408849 3.679954 4.232187 3.680035 2.686469 16 H 2.686315 2.445570 3.679910 3.028625 3.408859 17 N 1.509413 2.128919 2.128877 2.128904 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786557 0.000000 8 H 1.786529 1.786532 0.000000 9 C 2.686357 2.686496 3.408847 0.000000 10 H 3.679971 3.680087 4.232214 1.090170 0.000000 11 H 3.028644 2.445794 3.680030 1.090163 1.786538 12 H 2.445630 3.028822 3.679958 1.090171 1.786543 13 C 3.408864 2.686383 2.686425 2.464890 2.686436 14 H 3.679954 3.028533 2.445615 3.408878 3.680075 15 H 3.680034 2.445736 3.028881 2.686344 3.028625 16 H 4.232228 3.680049 3.679964 2.686515 2.445821 17 N 2.128925 2.128947 2.128900 1.509412 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686450 3.408882 0.000000 14 H 3.680008 4.232233 1.090174 0.000000 15 H 2.445654 3.679962 1.090170 1.786554 0.000000 16 H 3.028894 3.680091 1.090171 1.786537 1.786559 17 N 2.128910 2.128913 1.509407 2.128898 2.128891 16 17 16 H 0.000000 17 N 2.128891 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 0.490721 -0.471440 1.347310 2 1 0 0.536546 0.381626 2.024551 3 1 0 -0.202731 -1.218597 1.733779 4 1 0 1.482573 -0.908049 1.228657 5 6 0 -0.068333 -1.171907 -0.948827 6 1 0 -0.757421 -1.913642 -0.544526 7 1 0 -0.423348 -0.821114 -1.918049 8 1 0 0.927886 -1.603049 -1.049463 9 6 0 -1.373771 0.607348 0.149186 10 1 0 -1.313571 1.452029 0.835743 11 1 0 -1.718775 0.944300 -0.828510 12 1 0 -2.052633 -0.148277 0.544975 13 6 0 0.951382 1.035991 -0.547672 14 1 0 1.939639 0.587648 -0.651678 15 1 0 0.588221 1.369735 -1.519886 16 1 0 0.993650 1.877253 0.144400 17 7 0 -0.000005 0.000027 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175645 4.6175013 4.6174669 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 213.0913377288 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.666153 -0.330777 -0.555252 0.372185 Ang= -96.46 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) = -214.181274005 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 -0.000003522 -0.000001822 0.000004475 2 1 0.000000500 -0.000004091 0.000001194 3 1 0.000008391 0.000009988 0.000001532 4 1 -0.000008959 -0.000001907 0.000005720 5 6 -0.000002467 -0.000001463 -0.000001417 6 1 0.000004249 -0.000001028 -0.000006511 7 1 0.000002750 0.000002673 0.000008903 8 1 -0.000000029 -0.000002078 -0.000000163 9 6 -0.000005252 0.000006752 0.000001967 10 1 -0.000002811 -0.000008625 0.000001039 11 1 -0.000001799 0.000000372 0.000000366 12 1 0.000000317 0.000004158 -0.000005112 13 6 -0.000000925 -0.000001363 0.000002248 14 1 -0.000007769 0.000001809 -0.000005173 15 1 0.000005365 0.000006917 -0.000000196 16 1 0.000003252 -0.000002582 -0.000007266 17 7 0.000008709 -0.000007709 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009988 RMS 0.000004652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015852 RMS 0.000004505 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= 2.90D-06 DEPred=-4.48D-09 R=-6.46D+02 Trust test=-6.46D+02 RLast= 1.53D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 1 ITU= -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00404 0.00576 0.00828 0.02648 Eigenvalues --- 0.03978 0.04257 0.05270 0.05572 0.05988 Eigenvalues --- 0.06410 0.06509 0.07081 0.07497 0.08620 Eigenvalues --- 0.10452 0.11069 0.13099 0.14708 0.16292 Eigenvalues --- 0.17490 0.19456 0.20481 0.21556 0.23424 Eigenvalues --- 0.24605 0.27669 0.31187 0.31557 0.33161 Eigenvalues --- 0.35107 0.36865 0.37080 0.37551 0.38062 Eigenvalues --- 0.38541 0.39428 0.40091 0.43068 0.44630 Eigenvalues --- 0.48047 0.51117 0.64557 0.70244 1.16118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.91703284D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.18565 0.08681 0.01887 0.39396 0.31472 Iteration 1 RMS(Cart)= 0.00006282 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 2.06013 0.00000 -0.00001 -0.00001 -0.00002 2.06011 R2 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R3 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R4 2.85238 0.00001 0.00001 0.00000 0.00001 2.85239 R5 2.06012 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R6 2.06013 -0.00001 -0.00001 0.00000 -0.00002 2.06012 R7 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06012 -0.00001 -0.00001 -0.00001 -0.00002 2.06010 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06012 -0.00001 -0.00001 -0.00001 -0.00002 2.06010 R12 2.85238 0.00001 0.00002 -0.00001 0.00001 2.85238 R13 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R14 2.06012 0.00000 -0.00001 -0.00001 -0.00002 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.85237 0.00001 0.00002 0.00000 0.00002 2.85238 A1 1.92070 -0.00001 -0.00004 0.00000 -0.00004 1.92066 A2 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A3 1.90049 0.00000 0.00002 0.00000 0.00002 1.90052 A4 1.92072 -0.00001 -0.00004 0.00000 -0.00005 1.92067 A5 1.90043 0.00002 0.00005 0.00001 0.00006 1.90049 A6 1.90047 0.00000 0.00001 0.00001 0.00002 1.90049 A7 1.92070 0.00000 -0.00003 -0.00001 -0.00004 1.92065 A8 1.92066 0.00000 -0.00001 0.00000 -0.00002 1.92065 A9 1.90048 0.00001 0.00002 0.00001 0.00003 1.90051 A10 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A11 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A12 1.90045 0.00000 0.00003 0.00000 0.00003 1.90049 A13 1.92068 0.00000 -0.00003 0.00000 -0.00003 1.92065 A14 1.92068 0.00000 -0.00003 0.00000 -0.00003 1.92065 A15 1.90047 0.00001 0.00003 0.00000 0.00003 1.90051 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90049 0.00000 0.00002 0.00000 0.00002 1.90051 A18 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A19 1.92070 -0.00001 -0.00004 0.00000 -0.00003 1.92066 A20 1.92067 -0.00001 -0.00002 0.00000 -0.00002 1.92065 A21 1.90047 0.00000 0.00003 0.00000 0.00003 1.90050 A22 1.92071 -0.00001 -0.00004 0.00000 -0.00005 1.92066 A23 1.90046 0.00001 0.00004 -0.00001 0.00003 1.90049 A24 1.90046 0.00001 0.00003 0.00001 0.00004 1.90051 A25 1.91059 0.00000 0.00003 -0.00002 0.00001 1.91060 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A27 1.91063 0.00000 0.00000 0.00001 0.00000 1.91064 A28 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91067 0.00000 -0.00003 0.00002 -0.00001 1.91066 D1 3.14149 0.00000 0.00004 0.00000 0.00003 3.14152 D2 -1.04733 0.00000 0.00006 -0.00002 0.00005 -1.04728 D3 1.04713 0.00000 0.00002 0.00001 0.00003 1.04716 D4 -1.04729 0.00000 0.00003 0.00000 0.00004 -1.04725 D5 1.04708 0.00000 0.00006 -0.00001 0.00005 1.04713 D6 3.14153 0.00000 0.00002 0.00002 0.00004 3.14157 D7 1.04713 0.00000 0.00002 0.00001 0.00002 1.04715 D8 3.14149 0.00000 0.00004 0.00000 0.00004 3.14153 D9 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04721 D10 1.04729 0.00000 -0.00009 0.00001 -0.00008 1.04721 D11 -1.04710 0.00000 -0.00010 0.00002 -0.00009 -1.04719 D12 -3.14153 0.00000 -0.00007 0.00000 -0.00007 3.14158 D13 -3.14146 0.00000 -0.00011 0.00000 -0.00011 -3.14157 D14 1.04734 0.00000 -0.00013 0.00001 -0.00012 1.04723 D15 -1.04709 0.00000 -0.00010 0.00000 -0.00010 -1.04719 D16 -1.04708 0.00000 -0.00010 0.00001 -0.00010 -1.04718 D17 -3.14146 0.00000 -0.00012 0.00002 -0.00011 -3.14157 D18 1.04729 0.00000 -0.00009 0.00000 -0.00009 1.04720 D19 1.04723 0.00000 -0.00006 0.00002 -0.00004 1.04719 D20 3.14158 0.00000 -0.00002 0.00000 -0.00003 3.14155 D21 -1.04720 0.00000 -0.00004 0.00000 -0.00004 -1.04724 D22 -3.14155 0.00000 -0.00007 0.00002 -0.00005 3.14159 D23 -1.04720 0.00000 -0.00003 0.00000 -0.00003 -1.04723 D24 1.04721 0.00000 -0.00004 0.00000 -0.00004 1.04716 D25 -1.04717 0.00000 -0.00005 0.00002 -0.00003 -1.04720 D26 1.04718 0.00000 -0.00002 0.00000 -0.00002 1.04716 D27 3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14155 D28 1.04731 0.00000 -0.00010 0.00001 -0.00009 1.04722 D29 -1.04703 0.00000 -0.00014 0.00003 -0.00010 -1.04713 D30 -3.14143 0.00000 -0.00013 0.00003 -0.00010 -3.14153 D31 -3.14147 0.00000 -0.00011 0.00001 -0.00010 -3.14157 D32 1.04737 0.00000 -0.00014 0.00003 -0.00011 1.04726 D33 -1.04703 0.00000 -0.00013 0.00002 -0.00011 -1.04714 D34 -1.04705 0.00000 -0.00012 0.00000 -0.00011 -1.04717 D35 -3.14140 0.00000 -0.00015 0.00003 -0.00012 -3.14152 D36 1.04739 0.00000 -0.00014 0.00002 -0.00012 1.04727 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000220 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-2.849023D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021428 0.531213 1.232425 2 1 0 -0.389812 1.557203 1.222793 3 1 0 -0.390153 0.010066 2.116113 4 1 0 1.068679 0.525511 1.222916 5 6 0 -0.021617 -1.603467 0.000093 6 1 0 -0.390289 -2.108068 0.893351 7 1 0 -0.390174 -2.108165 -0.893164 8 1 0 1.068488 -1.592520 0.000163 9 6 0 -2.034025 -0.180156 -0.000075 10 1 0 -2.386881 0.851320 -0.000108 11 1 0 -2.386999 -0.695860 -0.893329 12 1 0 -2.387068 -0.695825 0.893175 13 6 0 -0.021305 0.531107 -1.232448 14 1 0 1.068801 0.525400 -1.222835 15 1 0 -0.389936 0.009885 -2.116128 16 1 0 -0.389704 1.557092 -1.222935 17 7 0 -0.524608 -0.180311 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786520 0.000000 4 H 1.090163 1.786500 1.786526 0.000000 5 C 2.464853 3.408870 2.686420 2.686371 0.000000 6 H 2.686416 3.680046 2.445739 3.028686 1.090161 7 H 3.408873 4.232280 3.680034 3.679986 1.090166 8 H 2.686378 3.679975 3.028723 2.445645 1.090160 9 C 2.464883 2.686496 2.686402 3.408878 2.464874 10 H 2.686443 2.445821 3.028700 3.680059 3.408879 11 H 3.408880 3.680084 3.680010 4.232251 2.686445 12 H 2.686441 3.028830 2.445716 3.680024 2.686405 13 C 2.464872 2.686424 3.408870 2.686430 2.464865 14 H 2.686434 3.028739 3.680039 2.445751 2.686380 15 H 3.408868 3.680024 4.232241 3.680032 2.686439 16 H 2.686418 2.445727 3.680018 3.028733 3.408874 17 N 1.509419 2.128935 2.128917 2.128918 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786507 1.786510 0.000000 9 C 2.686433 2.686461 3.408865 0.000000 10 H 3.680030 3.680073 4.232249 1.090160 0.000000 11 H 3.028763 2.445796 3.680044 1.090158 1.786508 12 H 2.445722 3.028745 3.680000 1.090161 1.786508 13 C 3.408872 2.686435 2.686405 2.464890 2.686475 14 H 3.679992 3.028689 2.445672 3.408883 3.680084 15 H 3.680039 2.445767 3.028761 2.686415 3.028752 16 H 4.232265 3.680063 3.679994 2.686487 2.445841 17 N 2.128939 2.128949 2.128918 1.509417 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 C 2.686440 3.408881 0.000000 14 H 3.680028 4.232248 1.090163 0.000000 15 H 2.445726 3.680009 1.090161 1.786516 0.000000 16 H 3.028799 3.680084 1.090163 1.786512 1.786517 17 N 2.128923 2.128917 1.509416 2.128917 2.128914 16 17 16 H 0.000000 17 N 2.128924 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 0.491560 -0.994495 1.023564 2 1 0 0.340452 -0.579226 2.020145 3 1 0 -0.072982 -1.920780 0.915174 4 1 0 1.552064 -1.181127 0.853399 5 6 0 0.203330 -0.562308 -1.385925 6 1 0 -0.358930 -1.491968 -1.475640 7 1 0 -0.154496 0.162846 -2.117071 8 1 0 1.266082 -0.752280 -1.537310 9 6 0 -1.468479 0.268117 0.223749 10 1 0 -1.604475 0.673562 1.226530 11 1 0 -1.813356 0.986845 -0.519847 12 1 0 -2.017756 -0.667988 0.121516 13 6 0 0.773591 1.288683 0.138606 14 1 0 1.831905 1.084338 -0.024699 15 1 0 0.411278 1.999488 -0.604317 16 1 0 0.620277 1.686220 1.142058 17 7 0 -0.000010 0.000013 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174990 4.6174627 4.6174315 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 213.0907047003 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964157 -0.246959 0.050776 -0.082675 Ang= -30.77 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) = -214.181272399 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 -0.000003986 0.000002336 0.000000833 2 1 -0.000001440 0.000001058 -0.000002519 3 1 0.000002794 0.000000828 -0.000000023 4 1 -0.000000155 -0.000001335 0.000003281 5 6 -0.000000501 0.000005539 -0.000006539 6 1 0.000000246 -0.000002865 0.000004360 7 1 -0.000003204 0.000003705 0.000000541 8 1 0.000003891 -0.000003370 0.000002663 9 6 0.000002820 0.000002106 0.000000106 10 1 -0.000001240 0.000004205 -0.000000166 11 1 0.000000898 -0.000000492 -0.000005621 12 1 -0.000002368 -0.000000638 0.000000367 13 6 0.000000129 -0.000001062 -0.000000628 14 1 0.000000773 -0.000002790 -0.000000034 15 1 0.000000376 -0.000000881 -0.000003368 16 1 -0.000001138 0.000001672 0.000000463 17 7 0.000002105 -0.000008017 0.000006285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008017 RMS 0.000002858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007853 RMS 0.000002177 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= 1.61D-06 DEPred=-2.85D-09 R=-5.64D+02 Trust test=-5.64D+02 RLast= 4.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 -1 ITU= 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00402 0.00559 0.00611 0.03711 Eigenvalues --- 0.04182 0.05113 0.05392 0.05749 0.05942 Eigenvalues --- 0.06534 0.06784 0.07615 0.08396 0.08946 Eigenvalues --- 0.09732 0.11190 0.12689 0.14034 0.16988 Eigenvalues --- 0.18245 0.19324 0.20695 0.23950 0.25234 Eigenvalues --- 0.26671 0.28093 0.30395 0.31942 0.34714 Eigenvalues --- 0.36352 0.36966 0.37284 0.38241 0.38800 Eigenvalues --- 0.39386 0.42250 0.43739 0.45372 0.49799 Eigenvalues --- 0.53715 0.58580 0.71477 0.82740 1.27821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.14895067D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.20350 0.08084 0.08697 0.01227 0.61642 Iteration 1 RMS(Cart)= 0.00003274 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 0.00000 0.00000 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 -0.00001 0.00000 2.06011 R7 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06011 R8 2.85241 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 0.00000 0.00001 0.00000 0.00001 2.06010 R11 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R12 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00001 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 2.85238 A1 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92066 A2 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A3 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A4 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92067 A5 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A6 1.90049 0.00000 0.00000 0.00001 0.00000 1.90050 A7 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90051 0.00000 0.00000 0.00002 0.00001 1.90052 A10 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A11 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A12 1.90049 0.00001 0.00001 0.00000 0.00001 1.90049 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A17 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A18 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90049 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A24 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90050 A25 1.91060 0.00000 0.00002 0.00000 0.00002 1.91062 A26 1.91065 0.00000 -0.00001 0.00000 0.00000 1.91065 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91062 0.00000 0.00001 -0.00001 -0.00001 1.91061 A30 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 D1 3.14152 0.00000 0.00003 -0.00003 0.00000 3.14153 D2 -1.04728 0.00000 0.00004 -0.00002 0.00001 -1.04727 D3 1.04716 0.00000 0.00002 -0.00002 0.00000 1.04716 D4 -1.04725 0.00000 0.00002 -0.00002 0.00000 -1.04725 D5 1.04713 0.00000 0.00003 -0.00002 0.00001 1.04714 D6 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14156 D7 1.04715 0.00000 0.00002 -0.00002 0.00000 1.04715 D8 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04722 D10 1.04721 0.00000 0.00000 -0.00005 -0.00006 1.04715 D11 -1.04719 0.00000 0.00000 -0.00006 -0.00006 -1.04725 D12 3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14153 D13 -3.14157 0.00000 -0.00001 -0.00005 -0.00007 3.14155 D14 1.04723 0.00000 -0.00001 -0.00006 -0.00007 1.04715 D15 -1.04719 0.00000 0.00000 -0.00006 -0.00006 -1.04725 D16 -1.04718 0.00000 -0.00001 -0.00006 -0.00007 -1.04724 D17 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14154 D18 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D19 1.04719 0.00000 -0.00001 -0.00004 -0.00005 1.04713 D20 3.14155 0.00000 0.00000 -0.00004 -0.00003 3.14152 D21 -1.04724 0.00000 0.00000 -0.00005 -0.00005 -1.04729 D22 3.14159 0.00000 -0.00001 -0.00005 -0.00006 3.14153 D23 -1.04723 0.00000 0.00000 -0.00005 -0.00004 -1.04727 D24 1.04716 0.00000 0.00000 -0.00006 -0.00006 1.04711 D25 -1.04720 0.00000 -0.00001 -0.00005 -0.00006 -1.04727 D26 1.04716 0.00000 0.00001 -0.00005 -0.00004 1.04712 D27 3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14150 D28 1.04722 0.00000 -0.00002 0.00003 0.00000 1.04722 D29 -1.04713 0.00000 -0.00005 0.00003 -0.00002 -1.04715 D30 -3.14153 0.00000 -0.00004 0.00003 -0.00001 -3.14154 D31 -3.14157 0.00000 -0.00002 0.00003 0.00000 -3.14157 D32 1.04726 0.00000 -0.00005 0.00003 -0.00002 1.04725 D33 -1.04714 0.00000 -0.00004 0.00003 -0.00001 -1.04714 D34 -1.04717 0.00000 -0.00003 0.00003 0.00000 -1.04717 D35 -3.14152 0.00000 -0.00005 0.00003 -0.00002 -3.14154 D36 1.04727 0.00000 -0.00004 0.00004 -0.00001 1.04726 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000129 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-8.502376D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021435 0.531222 1.232432 2 1 0 -0.389833 1.557207 1.222782 3 1 0 -0.390157 0.010088 2.116129 4 1 0 1.068671 0.525528 1.222932 5 6 0 -0.021619 -1.603468 0.000092 6 1 0 -0.390241 -2.108067 0.893374 7 1 0 -0.390238 -2.108165 -0.893137 8 1 0 1.068488 -1.592531 0.000095 9 6 0 -2.034019 -0.180154 -0.000079 10 1 0 -2.386870 0.851325 -0.000072 11 1 0 -2.386977 -0.695812 -0.893370 12 1 0 -2.387064 -0.695869 0.893145 13 6 0 -0.021301 0.531095 -1.232442 14 1 0 1.068804 0.525395 -1.222826 15 1 0 -0.389928 0.009866 -2.116120 16 1 0 -0.389710 1.557079 -1.222937 17 7 0 -0.524604 -0.180315 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090164 1.786517 0.000000 4 H 1.090163 1.786503 1.786521 0.000000 5 C 2.464865 3.408873 2.686446 2.686391 0.000000 6 H 2.686415 3.680046 2.445754 3.028672 1.090163 7 H 3.408874 4.232264 3.680037 3.680014 1.090164 8 H 2.686431 3.680015 3.028800 2.445711 1.090162 9 C 2.464880 2.686478 2.686412 3.408876 2.464869 10 H 2.686413 2.445772 3.028671 3.680034 3.408874 11 H 3.408876 3.680051 3.680036 4.232247 2.686454 12 H 2.686460 3.028851 2.445751 3.680037 2.686375 13 C 2.464874 2.686419 3.408875 2.686435 2.464853 14 H 2.686438 3.028739 3.680045 2.445759 2.686375 15 H 3.408871 3.680018 4.232249 3.680040 2.686420 16 H 2.686418 2.445719 3.680019 3.028737 3.408863 17 N 1.509420 2.128929 2.128926 2.128920 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786509 1.786512 0.000000 9 C 2.686469 2.686409 3.408865 0.000000 10 H 3.680051 3.680039 4.232249 1.090162 0.000000 11 H 3.028840 2.445752 3.680030 1.090161 1.786509 12 H 2.445732 3.028646 3.679997 1.090161 1.786518 13 C 3.408869 2.686436 2.686368 2.464879 2.686485 14 H 3.679978 3.028719 2.445638 3.408875 3.680088 15 H 3.680041 2.445760 3.028699 2.686406 3.028778 16 H 4.232265 3.680052 3.679971 2.686468 2.445841 17 N 2.128943 2.128933 2.128919 1.509416 2.128924 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686390 3.408870 0.000000 14 H 3.679988 4.232239 1.090163 0.000000 15 H 2.445671 3.679986 1.090162 1.786517 0.000000 16 H 3.028730 3.680081 1.090164 1.786515 1.786518 17 N 2.128916 2.128911 1.509414 2.128915 2.128914 16 17 16 H 0.000000 17 N 2.128922 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 0.772719 -1.294535 0.073753 2 1 0 0.634805 -1.732077 1.062687 3 1 0 0.396718 -1.974104 -0.691274 4 1 0 1.828718 -1.085537 -0.098412 5 6 0 0.182091 0.617566 -1.365201 6 1 0 -0.189235 -0.076831 -2.119114 7 1 0 -0.379414 1.551018 -1.408084 8 1 0 1.242680 0.811757 -1.526116 9 6 0 -1.465266 -0.274481 0.236686 10 1 0 -1.585878 -0.720027 1.224307 11 1 0 -2.013932 0.665927 0.181466 12 1 0 -1.823868 -0.961884 -0.529692 13 6 0 0.510455 0.951450 1.054758 14 1 0 1.568487 1.143034 0.874978 15 1 0 -0.053596 1.882311 0.993130 16 1 0 0.374569 0.496454 2.036068 17 7 0 -0.000007 -0.000006 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174941 4.6174834 4.6174462 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 213.0908806754 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.918919 -0.378609 -0.004873 -0.110536 Ang= -46.46 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) = -214.181273775 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000003032 -0.000001995 0.000003249 2 1 -0.000004592 -0.000001633 -0.000005125 3 1 0.000003244 -0.000002141 0.000000002 4 1 0.000000493 -0.000002196 0.000001100 5 6 0.000000055 -0.000005340 -0.000004790 6 1 -0.000003097 0.000001966 0.000002076 7 1 -0.000000782 -0.000000949 0.000001270 8 1 0.000003500 -0.000003132 -0.000003506 9 6 0.000004754 0.000000924 0.000003497 10 1 -0.000000784 0.000003668 0.000001423 11 1 -0.000002468 -0.000002686 -0.000001860 12 1 -0.000001163 0.000001491 0.000001836 13 6 -0.000000390 0.000003489 0.000004646 14 1 -0.000000184 -0.000000681 -0.000001789 15 1 0.000001322 0.000002272 -0.000002727 16 1 0.000000196 0.000000177 -0.000000179 17 7 -0.000003136 0.000006766 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000002750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011814 RMS 0.000002502 Search for a local minimum. Step number 32 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 25 26 27 28 29 30 31 32 DE= -1.38D-06 DEPred=-8.50D-10 R= 1.62D+03 TightC=F SS= 1.41D+00 RLast= 2.54D-04 DXNew= 8.4090D-02 7.6166D-04 Trust test= 1.62D+03 RLast= 2.54D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 0 ITU= -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00183 0.00424 0.00640 0.02884 Eigenvalues --- 0.03137 0.04270 0.05022 0.05807 0.06047 Eigenvalues --- 0.06571 0.07037 0.07470 0.07869 0.09739 Eigenvalues --- 0.09932 0.11580 0.14075 0.15539 0.17038 Eigenvalues --- 0.18627 0.19713 0.21692 0.23798 0.25540 Eigenvalues --- 0.27637 0.30333 0.31603 0.32854 0.35490 Eigenvalues --- 0.36478 0.36948 0.37392 0.37661 0.40246 Eigenvalues --- 0.41174 0.42288 0.43909 0.45830 0.48868 Eigenvalues --- 0.50704 0.63344 0.71404 0.92441 1.59557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-8.38959439D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.68060 0.19915 -0.20383 0.37470 -0.05062 Iteration 1 RMS(Cart)= 0.00008539 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 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.85239 0.00000 0.00000 -0.00003 -0.00003 2.85236 R5 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R6 2.06011 0.00000 -0.00001 -0.00001 -0.00002 2.06009 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R8 2.85240 0.00001 0.00000 -0.00003 -0.00004 2.85236 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R12 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R13 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00002 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 A1 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A2 1.92064 0.00000 0.00003 0.00000 0.00002 1.92066 A3 1.90051 -0.00001 -0.00002 -0.00002 -0.00003 1.90048 A4 1.92067 0.00000 -0.00002 0.00001 -0.00002 1.92065 A5 1.90050 0.00000 0.00002 0.00002 0.00004 1.90054 A6 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90048 A7 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A8 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92066 A9 1.90052 -0.00001 0.00000 -0.00003 -0.00003 1.90049 A10 1.92065 0.00000 0.00001 0.00002 0.00003 1.92068 A11 1.90051 0.00000 -0.00001 -0.00004 -0.00005 1.90045 A12 1.90049 0.00000 -0.00001 0.00005 0.00003 1.90053 A13 1.92065 0.00000 0.00002 -0.00004 -0.00003 1.92063 A14 1.92066 0.00000 0.00000 -0.00004 -0.00004 1.92062 A15 1.90051 0.00000 -0.00001 0.00005 0.00004 1.90055 A16 1.92066 0.00000 0.00001 0.00002 0.00003 1.92069 A17 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A18 1.90049 0.00000 -0.00002 0.00003 0.00001 1.90050 A19 1.92066 0.00000 -0.00001 -0.00002 -0.00003 1.92063 A20 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92063 A21 1.90050 0.00000 0.00001 0.00001 0.00002 1.90051 A22 1.92066 0.00000 -0.00001 -0.00003 -0.00004 1.92062 A23 1.90049 0.00000 0.00001 0.00006 0.00006 1.90056 A24 1.90050 0.00000 0.00000 0.00002 0.00002 1.90053 A25 1.91062 0.00000 0.00002 0.00001 0.00003 1.91066 A26 1.91065 0.00000 -0.00002 0.00002 0.00000 1.91065 A27 1.91064 0.00000 0.00000 -0.00005 -0.00004 1.91060 A28 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A29 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A30 1.91065 0.00000 -0.00001 -0.00005 -0.00006 1.91059 D1 3.14153 0.00000 0.00007 -0.00002 0.00005 3.14157 D2 -1.04727 0.00000 0.00007 0.00005 0.00012 -1.04715 D3 1.04716 0.00000 0.00005 -0.00004 0.00002 1.04717 D4 -1.04725 0.00000 0.00006 -0.00002 0.00004 -1.04721 D5 1.04714 0.00000 0.00006 0.00005 0.00012 1.04725 D6 3.14156 0.00000 0.00004 -0.00003 0.00001 3.14158 D7 1.04715 0.00000 0.00004 0.00000 0.00004 1.04719 D8 3.14154 0.00000 0.00005 0.00007 0.00011 -3.14153 D9 -1.04722 0.00000 0.00003 -0.00002 0.00001 -1.04721 D10 1.04715 0.00000 -0.00005 -0.00009 -0.00014 1.04701 D11 -1.04725 0.00000 -0.00005 -0.00014 -0.00019 -1.04744 D12 3.14153 0.00000 -0.00004 -0.00012 -0.00016 3.14138 D13 3.14155 0.00000 -0.00007 -0.00011 -0.00018 3.14137 D14 1.04715 0.00000 -0.00006 -0.00017 -0.00023 1.04693 D15 -1.04725 0.00000 -0.00005 -0.00015 -0.00019 -1.04744 D16 -1.04724 0.00000 -0.00006 -0.00009 -0.00015 -1.04740 D17 3.14154 0.00000 -0.00006 -0.00014 -0.00020 3.14134 D18 1.04714 0.00000 -0.00005 -0.00012 -0.00017 1.04697 D19 1.04713 0.00000 -0.00002 0.00000 -0.00002 1.04711 D20 3.14152 0.00000 -0.00001 0.00005 0.00005 3.14157 D21 -1.04729 0.00000 -0.00001 0.00008 0.00007 -1.04722 D22 3.14153 0.00000 -0.00001 -0.00003 -0.00004 3.14149 D23 -1.04727 0.00000 0.00001 0.00002 0.00003 -1.04724 D24 1.04711 0.00000 0.00000 0.00005 0.00005 1.04716 D25 -1.04727 0.00000 -0.00001 0.00001 0.00000 -1.04727 D26 1.04712 0.00000 0.00001 0.00006 0.00007 1.04719 D27 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D28 1.04722 0.00000 -0.00010 0.00004 -0.00006 1.04717 D29 -1.04715 0.00000 -0.00013 0.00004 -0.00009 -1.04724 D30 -3.14154 0.00000 -0.00012 0.00000 -0.00012 3.14153 D31 -3.14157 0.00000 -0.00010 0.00006 -0.00004 3.14157 D32 1.04725 0.00000 -0.00013 0.00005 -0.00008 1.04717 D33 -1.04714 0.00000 -0.00012 0.00001 -0.00011 -1.04725 D34 -1.04717 0.00000 -0.00011 0.00006 -0.00005 -1.04721 D35 -3.14154 0.00000 -0.00014 0.00006 -0.00008 3.14157 D36 1.04726 0.00000 -0.00013 0.00002 -0.00011 1.04715 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000334 0.000060 NO RMS Displacement 0.000085 0.000040 NO Predicted change in Energy=-1.765978D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021439 0.531197 1.232429 2 1 0 -0.389908 1.557153 1.222753 3 1 0 -0.390094 0.010077 2.116163 4 1 0 1.068663 0.525552 1.222898 5 6 0 -0.021611 -1.603500 0.000102 6 1 0 -0.390120 -2.108035 0.893469 7 1 0 -0.390415 -2.108192 -0.893042 8 1 0 1.068499 -1.592600 -0.000064 9 6 0 -2.034002 -0.180143 -0.000104 10 1 0 -2.386849 0.851335 -0.000131 11 1 0 -2.386943 -0.695797 -0.893409 12 1 0 -2.387106 -0.695800 0.893124 13 6 0 -0.021304 0.531097 -1.232398 14 1 0 1.068802 0.525503 -1.222758 15 1 0 -0.389831 0.009891 -2.116139 16 1 0 -0.389782 1.557054 -1.222918 17 7 0 -0.524590 -0.180367 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090165 1.786512 0.000000 4 H 1.090158 1.786514 1.786508 0.000000 5 C 2.464865 3.408848 2.686471 2.686409 0.000000 6 H 2.686329 3.679950 2.445687 3.028589 1.090164 7 H 3.408833 4.232179 3.679998 3.680043 1.090154 8 H 2.686544 3.680106 3.028942 2.445854 1.090165 9 C 2.464863 2.686376 2.686485 3.408851 2.464886 10 H 2.686421 2.445689 3.028770 3.680014 3.408896 11 H 3.408857 3.679956 3.680107 4.232217 2.686462 12 H 2.686453 3.028737 2.445842 3.680053 2.686442 13 C 2.464827 2.686340 3.408860 2.686361 2.464866 14 H 2.686373 3.028640 3.680005 2.445656 2.686456 15 H 3.408868 3.679976 4.232302 3.679983 2.686465 16 H 2.686408 2.445671 3.680027 3.028708 3.408876 17 N 1.509404 2.128891 2.128943 2.128895 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786517 1.786526 0.000000 9 C 2.686557 2.686278 3.408892 0.000000 10 H 3.680126 3.679924 4.232287 1.090160 0.000000 11 H 3.028969 2.445605 3.680000 1.090166 1.786495 12 H 2.445886 3.028533 3.680114 1.090156 1.786486 13 C 3.408864 2.686495 2.686337 2.464825 2.686417 14 H 3.679999 3.028923 2.445678 3.408843 3.680014 15 H 3.680129 2.445862 3.028610 2.686450 3.028795 16 H 4.232254 3.680061 3.679984 2.686370 2.445715 17 N 2.128903 2.128869 2.128929 1.509411 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786533 0.000000 13 C 2.686341 3.408832 0.000000 14 H 3.679975 4.232237 1.090163 0.000000 15 H 2.445715 3.680050 1.090168 1.786503 0.000000 16 H 3.028625 3.679985 1.090162 1.786495 1.786493 17 N 2.128909 2.128910 1.509419 2.128932 2.128970 16 17 16 H 0.000000 17 N 2.128942 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 0.255459 -1.275470 -0.765652 2 1 0 -0.687284 -1.809410 -0.886452 3 1 0 0.670282 -1.024084 -1.741964 4 1 0 0.962555 -1.887698 -0.205619 5 6 0 1.297962 0.750387 0.174908 6 1 0 1.704800 0.985929 -0.808688 7 1 0 1.102642 1.669114 0.728285 8 1 0 1.996920 0.122524 0.727815 9 6 0 -0.978362 0.858361 -0.764427 10 1 0 -1.911501 0.307826 -0.885307 11 1 0 -1.155969 1.776113 -0.203492 12 1 0 -0.553992 1.093296 -1.740725 13 6 0 -0.575059 -0.333281 1.355171 14 1 0 0.138466 -0.952876 1.898714 15 1 0 -0.755751 0.593723 1.899672 16 1 0 -1.511352 -0.874539 1.217886 17 7 0 0.000026 0.000014 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175775 4.6175131 4.6174563 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 213.0916999222 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.765831 -0.415366 0.413009 0.265327 Ang= -80.04 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) = -214.181272373 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 -0.000002415 0.000003156 -0.000000969 2 1 0.000003052 0.000005097 0.000002784 3 1 -0.000004572 0.000004778 -0.000000693 4 1 0.000004030 0.000001969 0.000002423 5 6 -0.000004919 -0.000001199 0.000004923 6 1 0.000001228 0.000001559 0.000002986 7 1 0.000001807 -0.000009522 -0.000001996 8 1 -0.000001536 -0.000000001 0.000001402 9 6 -0.000005561 -0.000006621 -0.000002684 10 1 0.000005680 0.000004364 -0.000001073 11 1 -0.000002517 -0.000003155 0.000004265 12 1 -0.000002513 -0.000004875 0.000003451 13 6 0.000004156 0.000004844 -0.000008687 14 1 0.000000603 -0.000002942 -0.000001695 15 1 -0.000000728 -0.000004458 0.000002746 16 1 -0.000001043 -0.000001618 0.000001038 17 7 0.000005249 0.000008623 -0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009522 RMS 0.000004049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010410 RMS 0.000003445 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= 1.40D-06 DEPred=-1.77D-09 R=-7.94D+02 Trust test=-7.94D+02 RLast= 6.84D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 -1 ITU= 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00298 0.00828 0.00933 0.02526 Eigenvalues --- 0.03310 0.04179 0.05177 0.05607 0.05742 Eigenvalues --- 0.06640 0.06914 0.07429 0.08430 0.08692 Eigenvalues --- 0.09243 0.12552 0.13585 0.14901 0.16942 Eigenvalues --- 0.17921 0.19634 0.20863 0.22495 0.23986 Eigenvalues --- 0.26905 0.29102 0.29407 0.32460 0.33816 Eigenvalues --- 0.35796 0.36488 0.37008 0.37515 0.38006 Eigenvalues --- 0.39351 0.40595 0.43671 0.45603 0.48831 Eigenvalues --- 0.50098 0.53511 0.56260 0.71642 1.42347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.73444501D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.30804 0.55929 -0.03223 0.04009 0.12481 Iteration 1 RMS(Cart)= 0.00008317 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 0.00000 0.00000 2.06012 R3 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R4 2.85236 0.00001 0.00002 0.00002 0.00004 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06009 0.00001 0.00001 -0.00001 0.00001 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85236 0.00001 0.00003 0.00003 0.00005 2.85241 R9 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R12 2.85237 0.00000 0.00001 0.00002 0.00002 2.85240 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85239 0.00000 -0.00001 0.00001 0.00001 2.85239 A1 1.92065 0.00000 0.00000 0.00003 0.00004 1.92069 A2 1.92066 0.00000 -0.00001 -0.00001 -0.00002 1.92064 A3 1.90048 0.00001 0.00001 -0.00006 -0.00005 1.90043 A4 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A5 1.90054 0.00000 -0.00003 0.00002 -0.00001 1.90053 A6 1.90048 0.00000 0.00001 0.00003 0.00004 1.90052 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A10 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A11 1.90045 0.00001 0.00003 -0.00002 0.00002 1.90047 A12 1.90053 0.00000 -0.00003 0.00002 -0.00001 1.90052 A13 1.92063 0.00000 0.00003 -0.00001 0.00002 1.92064 A14 1.92062 0.00000 0.00004 0.00000 0.00003 1.92066 A15 1.90055 -0.00001 -0.00003 -0.00001 -0.00004 1.90051 A16 1.92069 0.00000 -0.00002 0.00001 -0.00001 1.92068 A17 1.90049 0.00001 0.00000 -0.00001 -0.00001 1.90048 A18 1.90050 0.00000 -0.00001 0.00002 0.00000 1.90050 A19 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A20 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92063 A21 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A22 1.92062 0.00000 0.00003 0.00000 0.00004 1.92065 A23 1.90056 0.00000 -0.00004 0.00000 -0.00004 1.90051 A24 1.90053 0.00000 -0.00002 -0.00001 -0.00003 1.90050 A25 1.91066 0.00000 -0.00002 0.00000 -0.00002 1.91064 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91060 0.00000 0.00003 0.00000 0.00003 1.91062 A28 1.91067 0.00000 -0.00003 0.00000 -0.00003 1.91064 A29 1.91064 0.00000 -0.00002 0.00000 -0.00002 1.91062 A30 1.91059 0.00000 0.00004 0.00000 0.00004 1.91063 D1 3.14157 0.00000 -0.00002 -0.00009 -0.00011 3.14146 D2 -1.04715 0.00000 -0.00007 -0.00009 -0.00016 -1.04731 D3 1.04717 0.00000 0.00000 -0.00009 -0.00009 1.04708 D4 -1.04721 0.00000 -0.00002 -0.00008 -0.00011 -1.04732 D5 1.04725 0.00000 -0.00007 -0.00008 -0.00015 1.04710 D6 3.14158 0.00000 -0.00001 -0.00008 -0.00008 3.14149 D7 1.04719 0.00000 -0.00002 -0.00006 -0.00008 1.04711 D8 -3.14153 0.00000 -0.00007 -0.00006 -0.00013 3.14153 D9 -1.04721 0.00000 -0.00001 -0.00006 -0.00006 -1.04727 D10 1.04701 0.00000 0.00009 -0.00001 0.00008 1.04709 D11 -1.04744 0.00000 0.00013 -0.00001 0.00011 -1.04733 D12 3.14138 0.00000 0.00011 -0.00001 0.00009 3.14147 D13 3.14137 0.00000 0.00012 -0.00002 0.00010 3.14147 D14 1.04693 0.00000 0.00015 -0.00003 0.00013 1.04705 D15 -1.04744 0.00000 0.00013 -0.00003 0.00011 -1.04734 D16 -1.04740 0.00000 0.00010 -0.00002 0.00008 -1.04732 D17 3.14134 0.00000 0.00013 -0.00003 0.00011 3.14145 D18 1.04697 0.00000 0.00011 -0.00003 0.00009 1.04706 D19 1.04711 0.00000 0.00001 0.00004 0.00005 1.04716 D20 3.14157 0.00000 -0.00003 0.00004 0.00001 3.14158 D21 -1.04722 0.00000 -0.00004 0.00004 -0.00001 -1.04722 D22 3.14149 0.00000 0.00003 0.00002 0.00005 3.14154 D23 -1.04724 0.00000 -0.00001 0.00002 0.00001 -1.04724 D24 1.04716 0.00000 -0.00003 0.00002 -0.00001 1.04715 D25 -1.04727 0.00000 0.00000 0.00003 0.00003 -1.04724 D26 1.04719 0.00000 -0.00004 0.00003 -0.00001 1.04718 D27 3.14159 0.00000 -0.00006 0.00003 -0.00003 3.14156 D28 1.04717 0.00000 0.00001 0.00013 0.00014 1.04731 D29 -1.04724 0.00000 0.00003 0.00014 0.00016 -1.04708 D30 3.14153 0.00000 0.00005 0.00014 0.00018 -3.14147 D31 3.14157 0.00000 0.00000 0.00014 0.00014 -3.14147 D32 1.04717 0.00000 0.00002 0.00014 0.00016 1.04733 D33 -1.04725 0.00000 0.00004 0.00014 0.00018 -1.04707 D34 -1.04721 0.00000 0.00000 0.00014 0.00014 -1.04707 D35 3.14157 0.00000 0.00002 0.00014 0.00016 -3.14146 D36 1.04715 0.00000 0.00004 0.00014 0.00018 1.04733 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000289 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-2.476015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021441 0.531217 1.232446 2 1 0 -0.389841 1.557201 1.222685 3 1 0 -0.390193 0.010135 2.116164 4 1 0 1.068663 0.525519 1.222994 5 6 0 -0.021594 -1.603491 0.000091 6 1 0 -0.390169 -2.108068 0.893409 7 1 0 -0.390297 -2.108171 -0.893104 8 1 0 1.068515 -1.592573 0.000014 9 6 0 -2.034021 -0.180168 -0.000084 10 1 0 -2.386869 0.851317 -0.000124 11 1 0 -2.386956 -0.695853 -0.893380 12 1 0 -2.387095 -0.695842 0.893155 13 6 0 -0.021303 0.531106 -1.232423 14 1 0 1.068811 0.525373 -1.222876 15 1 0 -0.389984 0.009946 -2.116128 16 1 0 -0.389661 1.557110 -1.222853 17 7 0 -0.524597 -0.180335 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090166 1.786538 0.000000 4 H 1.090159 1.786505 1.786514 0.000000 5 C 2.464889 3.408858 2.686525 2.686416 0.000000 6 H 2.686398 3.680030 2.445795 3.028630 1.090166 7 H 3.408870 4.232200 3.680070 3.680049 1.090157 8 H 2.686518 3.680054 3.028959 2.445811 1.090164 9 C 2.464890 2.686437 2.686428 3.408895 2.464895 10 H 2.686437 2.445742 3.028693 3.680062 3.408901 11 H 3.408885 3.680007 3.680060 4.232267 2.686453 12 H 2.686468 3.028830 2.445766 3.680051 2.686444 13 C 2.464869 2.686307 3.408889 2.686471 2.464872 14 H 2.686502 3.028713 3.680130 2.445870 2.686391 15 H 3.408885 3.679901 4.232293 3.680109 2.686499 16 H 2.686361 2.445538 3.679969 3.028705 3.408880 17 N 1.509424 2.128876 2.128952 2.128940 1.509432 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786519 1.786514 0.000000 9 C 2.686518 2.686356 3.408902 0.000000 10 H 3.680105 3.679984 4.232289 1.090167 0.000000 11 H 3.028882 2.445668 3.680018 1.090170 1.786516 12 H 2.445832 3.028630 3.680090 1.090163 1.786518 13 C 3.408880 2.686462 2.686375 2.464875 2.686447 14 H 3.679987 3.028746 2.445640 3.408897 3.680093 15 H 3.680122 2.445856 3.028752 2.686382 3.028685 16 H 4.232269 3.680085 3.679970 2.686489 2.445823 17 N 2.128939 2.128908 2.128948 1.509425 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786535 0.000000 13 C 2.686390 3.408878 0.000000 14 H 3.679985 4.232285 1.090171 0.000000 15 H 2.445642 3.679997 1.090169 1.786518 0.000000 16 H 3.028792 3.680085 1.090167 1.786511 1.786521 17 N 2.128918 2.128931 1.509422 2.128951 2.128940 16 17 16 H 0.000000 17 N 2.128926 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 0.187932 -1.286555 -0.766700 2 1 0 -0.632203 -1.963449 -0.526600 3 1 0 0.188948 -1.064503 -1.834012 4 1 0 1.138851 -1.734249 -0.477266 5 6 0 1.129599 0.947711 -0.322858 6 1 0 1.123493 1.152386 -1.393621 7 1 0 0.984522 1.872864 0.235252 8 1 0 2.073175 0.482712 -0.036679 9 6 0 -1.313974 0.631508 -0.391215 10 1 0 -2.122491 -0.060291 -0.154194 11 1 0 -1.439985 1.559059 0.167571 12 1 0 -1.301200 0.838758 -1.461420 13 6 0 -0.003548 -0.292661 1.480763 14 1 0 0.948873 -0.747992 1.752866 15 1 0 -0.139859 0.642067 2.024978 16 1 0 -0.822155 -0.977384 1.703254 17 7 0 -0.000003 0.000002 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174545 4.6174412 4.6174079 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 213.0900231119 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979898 0.030666 -0.179479 -0.081521 Ang= 23.02 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) = -214.181273026 A.U. after 6 cycles NFock= 6 Conv=0.81D-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 -0.000002312 -0.000000445 -0.000004237 2 1 0.000001258 0.000003187 0.000008246 3 1 0.000000078 0.000000552 0.000000857 4 1 0.000004649 0.000001913 0.000001594 5 6 -0.000006214 0.000000981 -0.000002115 6 1 0.000002082 0.000003399 -0.000001004 7 1 -0.000002035 -0.000003725 -0.000003193 8 1 -0.000001459 0.000000488 0.000002044 9 6 0.000004057 0.000003104 -0.000001047 10 1 0.000003514 -0.000001136 0.000002254 11 1 0.000001587 -0.000000611 0.000004159 12 1 0.000002509 0.000000586 -0.000000152 13 6 0.000003262 0.000004542 -0.000003190 14 1 -0.000005230 -0.000000651 0.000001067 15 1 0.000000163 -0.000001206 0.000003364 16 1 -0.000000884 -0.000003174 -0.000000565 17 7 -0.000005025 -0.000007804 -0.000008081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008246 RMS 0.000003273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011668 RMS 0.000002894 Search for a local minimum. Step number 34 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 25 26 27 28 29 30 31 32 33 34 DE= -6.54D-07 DEPred=-2.48D-09 R= 2.64D+02 Trust test= 2.64D+02 RLast= 6.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 0 ITU= -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00681 0.00731 0.01161 0.02785 Eigenvalues --- 0.03123 0.03855 0.05115 0.05577 0.05938 Eigenvalues --- 0.06568 0.07235 0.08083 0.08348 0.08897 Eigenvalues --- 0.09977 0.11803 0.14458 0.15107 0.16327 Eigenvalues --- 0.18881 0.20856 0.22466 0.24945 0.26074 Eigenvalues --- 0.28787 0.29469 0.30067 0.32712 0.33564 Eigenvalues --- 0.34941 0.36343 0.37235 0.37427 0.37672 Eigenvalues --- 0.38841 0.40582 0.43321 0.45272 0.48304 Eigenvalues --- 0.52210 0.54050 0.57049 0.74525 1.50476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.29492 0.19597 0.21626 0.27255 0.02030 Iteration 1 RMS(Cart)= 0.00004637 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 2.06011 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00001 -0.00001 0.00002 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 0.00000 -0.00002 0.00000 -0.00001 2.85240 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 2.85240 -0.00001 -0.00001 0.00001 0.00000 2.85240 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 A1 1.92069 -0.00001 -0.00002 -0.00001 -0.00003 1.92066 A2 1.92064 -0.00001 0.00000 0.00001 0.00001 1.92065 A3 1.90043 0.00001 0.00005 -0.00001 0.00005 1.90047 A4 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92065 A5 1.90053 0.00000 -0.00002 0.00000 -0.00001 1.90052 A6 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A7 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A9 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A11 1.90047 0.00000 0.00002 0.00000 0.00002 1.90049 A12 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A13 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A14 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A15 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90050 A16 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A17 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A18 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90050 A19 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A20 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A21 1.90053 0.00000 -0.00002 0.00000 -0.00002 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A24 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A25 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91064 A26 1.91064 0.00000 0.00000 -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 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14146 0.00000 0.00005 0.00002 0.00008 3.14153 D2 -1.04731 0.00000 0.00005 0.00001 0.00006 -1.04725 D3 1.04708 0.00000 0.00006 0.00000 0.00006 1.04714 D4 -1.04732 0.00000 0.00005 0.00001 0.00006 -1.04725 D5 1.04710 0.00000 0.00004 0.00000 0.00005 1.04715 D6 3.14149 0.00000 0.00005 -0.00001 0.00005 3.14154 D7 1.04711 0.00000 0.00004 0.00001 0.00004 1.04715 D8 3.14153 0.00000 0.00003 0.00000 0.00003 3.14155 D9 -1.04727 0.00000 0.00004 -0.00001 0.00002 -1.04724 D10 1.04709 0.00000 0.00003 -0.00004 -0.00001 1.04708 D11 -1.04733 0.00000 0.00004 -0.00003 0.00000 -1.04732 D12 3.14147 0.00000 0.00003 -0.00003 0.00000 3.14147 D13 3.14147 0.00000 0.00004 -0.00004 0.00000 3.14147 D14 1.04705 0.00000 0.00005 -0.00003 0.00002 1.04707 D15 -1.04734 0.00000 0.00004 -0.00003 0.00002 -1.04732 D16 -1.04732 0.00000 0.00004 -0.00003 0.00001 -1.04731 D17 3.14145 0.00000 0.00005 -0.00002 0.00002 3.14147 D18 1.04706 0.00000 0.00004 -0.00002 0.00002 1.04708 D19 1.04716 0.00000 -0.00001 -0.00003 -0.00004 1.04713 D20 3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14154 D21 -1.04722 0.00000 -0.00002 -0.00002 -0.00004 -1.04726 D22 3.14154 0.00000 0.00001 -0.00003 -0.00002 3.14152 D23 -1.04724 0.00000 -0.00001 -0.00002 -0.00002 -1.04726 D24 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D25 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D26 1.04718 0.00000 -0.00001 -0.00002 -0.00004 1.04714 D27 3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14152 D28 1.04731 0.00000 -0.00007 -0.00002 -0.00009 1.04722 D29 -1.04708 0.00000 -0.00006 -0.00005 -0.00011 -1.04719 D30 -3.14147 0.00000 -0.00006 -0.00004 -0.00010 -3.14157 D31 -3.14147 0.00000 -0.00008 -0.00003 -0.00010 -3.14158 D32 1.04733 0.00000 -0.00007 -0.00006 -0.00012 1.04721 D33 -1.04707 0.00000 -0.00007 -0.00004 -0.00011 -1.04718 D34 -1.04707 0.00000 -0.00007 -0.00003 -0.00010 -1.04717 D35 -3.14146 0.00000 -0.00007 -0.00005 -0.00012 -3.14158 D36 1.04733 0.00000 -0.00007 -0.00004 -0.00011 1.04722 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000172 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-1.226269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021434 0.531221 1.232439 2 1 0 -0.389860 1.557197 1.222750 3 1 0 -0.390154 0.010104 2.116148 4 1 0 1.068672 0.525541 1.222967 5 6 0 -0.021616 -1.603491 0.000086 6 1 0 -0.390201 -2.108051 0.893409 7 1 0 -0.390314 -2.108183 -0.893110 8 1 0 1.068494 -1.592583 0.000026 9 6 0 -2.034014 -0.180157 -0.000082 10 1 0 -2.386851 0.851329 -0.000081 11 1 0 -2.386969 -0.695818 -0.893378 12 1 0 -2.387079 -0.695860 0.893143 13 6 0 -0.021298 0.531104 -1.232435 14 1 0 1.068810 0.525444 -1.222823 15 1 0 -0.389892 0.009879 -2.116135 16 1 0 -0.389735 1.557079 -1.222929 17 7 0 -0.524590 -0.180332 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090165 1.786521 0.000000 4 H 1.090162 1.786513 1.786511 0.000000 5 C 2.464892 3.408880 2.686491 2.686437 0.000000 6 H 2.686390 3.680016 2.445747 3.028651 1.090165 7 H 3.408884 4.232243 3.680051 3.680071 1.090161 8 H 2.686509 3.680077 3.028900 2.445819 1.090165 9 C 2.464882 2.686440 2.686430 3.408888 2.464878 10 H 2.686405 2.445719 3.028677 3.680030 3.408883 11 H 3.408883 3.680017 3.680061 4.232267 2.686456 12 H 2.686471 3.028827 2.445780 3.680057 2.686403 13 C 2.464875 2.686380 3.408887 2.686460 2.464875 14 H 2.686443 3.028706 3.680065 2.445790 2.686429 15 H 3.408887 3.679993 4.232283 3.680070 2.686444 16 H 2.686422 2.445679 3.680023 3.028767 3.408882 17 N 1.509426 2.128911 2.128943 2.128937 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786518 0.000000 8 H 1.786514 1.786520 0.000000 9 C 2.686489 2.686361 3.408886 0.000000 10 H 3.680064 3.679997 4.232271 1.090164 0.000000 11 H 3.028876 2.445692 3.680025 1.090166 1.786517 12 H 2.445774 3.028602 3.680048 1.090162 1.786517 13 C 3.408877 2.686476 2.686383 2.464876 2.686463 14 H 3.680006 3.028819 2.445689 3.408883 3.680067 15 H 3.680079 2.445809 3.028681 2.686435 3.028790 16 H 4.232264 3.680072 3.680002 2.686447 2.445795 17 N 2.128928 2.128919 2.128936 1.509424 2.128929 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 C 2.686391 3.408877 0.000000 14 H 3.680003 4.232264 1.090165 0.000000 15 H 2.445702 3.680024 1.090166 1.786512 0.000000 16 H 3.028711 3.680065 1.090165 1.786511 1.786517 17 N 2.128924 2.128927 1.509422 2.128932 2.128937 16 17 16 H 0.000000 17 N 2.128931 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 -1.306478 0.106549 -0.748423 2 1 0 -2.090735 0.398284 -0.049645 3 1 0 -1.204618 0.858596 -1.531053 4 1 0 -1.540591 -0.862488 -1.189569 5 6 0 1.096064 -0.403727 -0.956044 6 1 0 1.179233 0.352185 -1.737160 7 1 0 2.034484 -0.477691 -0.406183 8 1 0 0.843358 -1.368878 -1.395455 9 6 0 0.337017 1.335877 0.616613 10 1 0 -0.460039 1.618156 1.304711 11 1 0 1.281283 1.248252 1.154335 12 1 0 0.426228 2.078332 -0.176644 13 6 0 -0.126601 -1.038698 1.087852 14 1 0 -0.369866 -1.998871 0.632497 15 1 0 0.821290 -1.107861 1.621877 16 1 0 -0.920042 -0.738036 1.772332 17 7 0 0.000000 0.000002 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174599 4.6174349 4.6174256 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 213.0901628515 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.729584 -0.241377 -0.266559 0.581714 Ang= -86.30 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) = -214.181272573 A.U. after 6 cycles NFock= 6 Conv=0.53D-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 -0.000002763 0.000003014 -0.000009483 2 1 -0.000001490 -0.000000616 0.000005188 3 1 0.000001118 -0.000000497 0.000000726 4 1 0.000001406 -0.000000703 -0.000002632 5 6 -0.000004540 0.000009599 -0.000002698 6 1 0.000000808 -0.000003028 0.000000443 7 1 0.000002650 0.000000827 -0.000000697 8 1 -0.000000960 0.000003616 -0.000001013 9 6 0.000000571 0.000003044 -0.000003062 10 1 0.000001849 0.000000734 -0.000000355 11 1 -0.000002644 0.000002084 0.000001089 12 1 0.000000540 -0.000000701 -0.000001759 13 6 -0.000000231 -0.000000343 0.000001004 14 1 0.000002052 0.000001993 0.000000909 15 1 0.000001216 -0.000000099 -0.000003004 16 1 -0.000002206 0.000002565 -0.000003825 17 7 0.000002623 -0.000021489 0.000019167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021489 RMS 0.000004897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011065 RMS 0.000002724 Search for a local minimum. Step number 35 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 25 26 27 28 29 30 31 32 33 34 35 DE= 4.53D-07 DEPred=-1.23D-09 R=-3.70D+02 Trust test=-3.70D+02 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 0 ITU= 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00057 0.00647 0.00772 0.01995 Eigenvalues --- 0.02599 0.03307 0.04191 0.05095 0.05636 Eigenvalues --- 0.06449 0.06537 0.07908 0.07963 0.08630 Eigenvalues --- 0.08877 0.10583 0.11889 0.13093 0.14664 Eigenvalues --- 0.16008 0.20090 0.21373 0.23814 0.25077 Eigenvalues --- 0.28675 0.30068 0.31574 0.33574 0.36147 Eigenvalues --- 0.36422 0.36570 0.37039 0.37980 0.39389 Eigenvalues --- 0.40003 0.44119 0.45150 0.47335 0.51173 Eigenvalues --- 0.55662 0.65009 0.71844 1.14435 4.09224 Eigenvalue 1 is 5.01D-05 Eigenvector: D32 D35 D29 D33 D36 1 0.30974 0.30468 0.30083 0.27623 0.27118 D30 D31 D34 D28 D19 1 0.26732 0.24136 0.23631 0.23245 0.16060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.79638371D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.30038 0.25776 0.69342 0.71227 -0.36307 Iteration 1 RMS(Cart)= 0.00092060 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000062 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 0.00005 0.00004 2.06015 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 -0.00001 0.00005 0.00004 2.06015 R4 2.85240 -0.00001 -0.00003 0.00029 0.00025 2.85265 R5 2.06011 0.00000 0.00000 -0.00003 -0.00003 2.06009 R6 2.06011 0.00000 -0.00001 -0.00003 -0.00004 2.06006 R7 2.06011 0.00000 0.00000 0.00008 0.00008 2.06019 R8 2.85240 -0.00001 -0.00003 0.00032 0.00029 2.85269 R9 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R10 2.06012 0.00000 0.00000 0.00008 0.00008 2.06020 R11 2.06011 0.00000 -0.00001 0.00010 0.00010 2.06021 R12 2.85240 0.00000 -0.00002 0.00046 0.00044 2.85283 R13 2.06011 0.00000 0.00000 -0.00004 -0.00004 2.06007 R14 2.06012 0.00000 0.00000 0.00004 0.00004 2.06016 R15 2.06011 0.00000 0.00000 -0.00010 -0.00010 2.06001 R16 2.85239 0.00001 -0.00001 0.00003 0.00002 2.85241 A1 1.92066 0.00000 0.00000 -0.00050 -0.00050 1.92016 A2 1.92065 0.00000 0.00000 0.00047 0.00048 1.92113 A3 1.90047 0.00001 0.00000 0.00017 0.00017 1.90064 A4 1.92065 0.00000 0.00001 -0.00056 -0.00055 1.92010 A5 1.90052 0.00000 0.00002 0.00040 0.00042 1.90094 A6 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A7 1.92066 0.00000 -0.00001 0.00010 0.00009 1.92075 A8 1.92065 0.00000 0.00001 0.00007 0.00008 1.92073 A9 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A10 1.92067 0.00000 0.00001 -0.00009 -0.00008 1.92058 A11 1.90049 0.00000 -0.00003 -0.00002 -0.00005 1.90044 A12 1.90051 -0.00001 0.00001 -0.00004 -0.00003 1.90048 A13 1.92065 0.00000 -0.00002 0.00017 0.00014 1.92080 A14 1.92066 0.00000 -0.00002 -0.00017 -0.00019 1.92047 A15 1.90050 0.00000 0.00003 -0.00001 0.00002 1.90052 A16 1.92066 0.00000 0.00003 -0.00037 -0.00034 1.92032 A17 1.90049 0.00001 -0.00001 0.00025 0.00024 1.90073 A18 1.90050 0.00000 -0.00001 0.00015 0.00014 1.90064 A19 1.92064 0.00000 0.00000 -0.00027 -0.00027 1.92037 A20 1.92065 0.00000 -0.00001 -0.00008 -0.00009 1.92056 A21 1.90051 0.00000 0.00000 0.00033 0.00034 1.90084 A22 1.92065 0.00000 -0.00002 -0.00012 -0.00015 1.92051 A23 1.90051 0.00000 0.00003 0.00035 0.00038 1.90089 A24 1.90051 0.00000 0.00001 -0.00021 -0.00020 1.90031 A25 1.91064 0.00000 0.00000 0.00038 0.00038 1.91103 A26 1.91064 0.00000 0.00001 -0.00018 -0.00017 1.91046 A27 1.91063 0.00000 -0.00002 0.00006 0.00004 1.91066 A28 1.91063 0.00000 0.00003 -0.00036 -0.00033 1.91030 A29 1.91063 0.00000 0.00000 0.00020 0.00019 1.91082 A30 1.91063 0.00000 -0.00003 -0.00009 -0.00012 1.91051 D1 3.14153 0.00000 0.00000 0.00075 0.00076 -3.14089 D2 -1.04725 0.00000 0.00005 0.00043 0.00049 -1.04676 D3 1.04714 0.00000 0.00001 0.00025 0.00026 1.04740 D4 -1.04725 0.00000 0.00001 0.00049 0.00050 -1.04675 D5 1.04715 0.00000 0.00006 0.00017 0.00023 1.04738 D6 3.14154 0.00000 0.00002 -0.00002 0.00000 3.14154 D7 1.04715 0.00000 0.00002 0.00006 0.00008 1.04723 D8 3.14155 0.00000 0.00007 -0.00025 -0.00019 3.14136 D9 -1.04724 0.00000 0.00003 -0.00044 -0.00042 -1.04766 D10 1.04708 0.00000 -0.00004 -0.00152 -0.00157 1.04551 D11 -1.04732 0.00000 -0.00008 -0.00131 -0.00140 -1.04872 D12 3.14147 0.00000 -0.00006 -0.00110 -0.00117 3.14030 D13 3.14147 0.00000 -0.00006 -0.00143 -0.00149 3.13998 D14 1.04707 0.00000 -0.00010 -0.00122 -0.00132 1.04575 D15 -1.04732 0.00000 -0.00008 -0.00101 -0.00109 -1.04842 D16 -1.04731 0.00000 -0.00007 -0.00158 -0.00164 -1.04895 D17 3.14147 0.00000 -0.00010 -0.00137 -0.00147 3.14001 D18 1.04708 0.00000 -0.00009 -0.00116 -0.00124 1.04584 D19 1.04713 0.00000 -0.00002 -0.00137 -0.00139 1.04574 D20 3.14154 0.00000 0.00001 -0.00123 -0.00122 3.14032 D21 -1.04726 0.00000 0.00002 -0.00127 -0.00125 -1.04852 D22 3.14152 0.00000 -0.00003 -0.00103 -0.00106 3.14046 D23 -1.04726 0.00000 0.00000 -0.00089 -0.00089 -1.04815 D24 1.04713 0.00000 0.00000 -0.00093 -0.00093 1.04620 D25 -1.04727 0.00000 -0.00001 -0.00124 -0.00125 -1.04852 D26 1.04714 0.00000 0.00002 -0.00111 -0.00108 1.04605 D27 3.14152 0.00000 0.00002 -0.00114 -0.00112 3.14041 D28 1.04722 0.00000 -0.00001 -0.00129 -0.00129 1.04592 D29 -1.04719 0.00000 0.00000 -0.00191 -0.00191 -1.04909 D30 -3.14157 0.00000 -0.00002 -0.00153 -0.00155 3.14006 D31 -3.14158 0.00000 0.00001 -0.00121 -0.00120 3.14041 D32 1.04721 0.00000 0.00001 -0.00182 -0.00181 1.04540 D33 -1.04718 0.00000 -0.00001 -0.00145 -0.00146 -1.04864 D34 -1.04717 0.00000 0.00000 -0.00127 -0.00127 -1.04844 D35 -3.14158 0.00000 0.00001 -0.00189 -0.00188 3.13973 D36 1.04722 0.00000 -0.00001 -0.00151 -0.00153 1.04569 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.003084 0.000060 NO RMS Displacement 0.000921 0.000040 NO Predicted change in Energy=-1.697664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021382 0.531468 1.232523 2 1 0 -0.390157 1.557341 1.223005 3 1 0 -0.389877 0.010648 2.116506 4 1 0 1.068747 0.525638 1.223382 5 6 0 -0.021836 -1.603853 0.000082 6 1 0 -0.389501 -2.107851 0.894083 7 1 0 -0.391800 -2.108729 -0.892458 8 1 0 1.068320 -1.593339 -0.001419 9 6 0 -2.033958 -0.180077 -0.000207 10 1 0 -2.386752 0.851438 0.001037 11 1 0 -2.387145 -0.694886 -0.893958 12 1 0 -2.387279 -0.696734 0.892427 13 6 0 -0.021046 0.531055 -1.232500 14 1 0 1.069042 0.526959 -1.222442 15 1 0 -0.388260 0.009206 -2.116432 16 1 0 -0.390845 1.556490 -1.223611 17 7 0 -0.524303 -0.180351 -0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090184 0.000000 3 H 1.090169 1.786226 0.000000 4 H 1.090183 1.786845 1.786188 0.000000 5 C 2.465462 3.409450 2.687250 2.687110 0.000000 6 H 2.686272 3.679922 2.445885 3.028231 1.090151 7 H 3.409310 4.232642 3.680438 3.681014 1.090139 8 H 2.687912 3.681461 3.030630 2.447489 1.090207 9 C 2.465031 2.686438 2.686978 3.409103 2.464908 10 H 2.685872 2.444974 3.028142 3.679775 3.409000 11 H 3.409207 3.679948 3.680998 4.232728 2.687046 12 H 2.687306 3.029626 2.447116 3.680739 2.685976 13 C 2.465023 2.686821 3.409208 2.686826 2.465176 14 H 2.686243 3.028393 3.680162 2.445824 2.687925 15 H 3.409231 3.680837 4.232938 3.680207 2.686235 16 H 2.686962 2.446616 3.680490 3.029989 3.409011 17 N 1.509560 2.129168 2.129372 2.129069 1.509579 6 7 8 9 10 6 H 0.000000 7 H 1.786543 0.000000 8 H 1.786586 1.786485 0.000000 9 C 2.687063 2.685608 3.409023 0.000000 10 H 3.680208 3.679776 4.232548 1.090178 0.000000 11 H 3.030535 2.445476 3.680228 1.090211 1.786654 12 H 2.445889 3.026794 3.680221 1.090214 1.786452 13 C 3.409097 2.687294 2.686137 2.464968 2.687159 14 H 3.680931 3.031469 2.446746 3.409160 3.680313 15 H 3.680372 2.446175 3.027055 2.687481 3.031006 16 H 4.232260 3.680148 3.680264 2.685554 2.445507 17 N 2.129047 2.129001 2.129081 1.509655 2.129156 11 12 13 14 15 11 H 0.000000 12 H 1.786386 0.000000 13 C 2.686255 3.409082 0.000000 14 H 3.680494 4.232760 1.090143 0.000000 15 H 2.446575 3.680715 1.090187 1.786342 0.000000 16 H 3.026974 3.679726 1.090113 1.786395 1.786399 17 N 2.129332 2.129270 1.509430 2.129169 2.129237 16 17 16 H 0.000000 17 N 2.128757 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 -1.265750 0.571086 -0.592217 2 1 0 -2.100222 0.342626 0.071081 3 1 0 -1.153260 1.650823 -0.692130 4 1 0 -1.431896 0.121094 -1.571197 5 6 0 1.165345 0.309695 -0.908376 6 1 0 1.258409 1.391413 -1.006632 7 1 0 2.073576 -0.105395 -0.471090 8 1 0 0.981405 -0.139809 -1.884422 9 6 0 0.242741 0.615119 1.356859 10 1 0 -0.604145 0.387130 2.004387 11 1 0 1.157519 0.195765 1.776241 12 1 0 0.345202 1.694419 1.242059 13 6 0 -0.142269 -1.495889 0.143814 14 1 0 -0.318674 -1.930393 -0.840310 15 1 0 0.776456 -1.898746 0.570613 16 1 0 -0.984579 -1.708338 0.802392 17 7 0 -0.000028 -0.000094 -0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172082 4.6164932 4.6161041 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 213.0735879789 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937693 -0.345615 0.034130 -0.010795 Ang= -40.66 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) = -214.181273661 A.U. after 8 cycles NFock= 8 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 0.000031440 -0.000058612 0.000009939 2 1 0.000043152 -0.000003413 -0.000047996 3 1 -0.000045632 -0.000052784 -0.000038913 4 1 -0.000009794 0.000038762 -0.000032217 5 6 0.000071661 0.000104174 0.000015446 6 1 -0.000007697 -0.000001280 0.000003659 7 1 -0.000010672 -0.000001938 -0.000013005 8 1 -0.000020800 0.000006338 0.000012133 9 6 0.000020167 -0.000015574 0.000035153 10 1 0.000016635 -0.000009517 -0.000023532 11 1 0.000042507 0.000029524 0.000004685 12 1 0.000049624 0.000017325 -0.000006999 13 6 0.000000456 0.000006003 -0.000022131 14 1 0.000016045 -0.000020021 0.000040751 15 1 -0.000028530 -0.000019998 0.000041496 16 1 -0.000001171 0.000039683 -0.000002070 17 7 -0.000167394 -0.000058672 0.000023599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167394 RMS 0.000040251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128931 RMS 0.000034068 Search for a local minimum. Step number 36 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 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.09D-06 DEPred=-1.70D-09 R= 6.41D+02 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 8.4090D-02 2.2236D-02 Trust test= 6.41D+02 RLast= 7.41D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 -1 ITU= 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00198 0.00666 0.00774 0.01373 Eigenvalues --- 0.02137 0.03364 0.03459 0.04952 0.05384 Eigenvalues --- 0.05864 0.06431 0.06787 0.07925 0.08110 Eigenvalues --- 0.08879 0.10765 0.12385 0.13646 0.16043 Eigenvalues --- 0.17036 0.19866 0.21903 0.24022 0.24850 Eigenvalues --- 0.28012 0.29289 0.30077 0.32845 0.33835 Eigenvalues --- 0.35935 0.36486 0.36568 0.36988 0.37823 Eigenvalues --- 0.38628 0.39903 0.42990 0.44693 0.49274 Eigenvalues --- 0.50070 0.54146 0.69137 1.03024 1.82969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.10125358D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02062 0.48081 -0.33551 0.30799 0.52609 Iteration 1 RMS(Cart)= 0.00087587 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00004 0.00001 -0.00003 2.06012 R2 2.06012 0.00001 -0.00001 0.00000 -0.00001 2.06011 R3 2.06015 -0.00001 -0.00004 0.00001 -0.00003 2.06012 R4 2.85265 -0.00012 -0.00027 0.00001 -0.00026 2.85240 R5 2.06009 0.00001 0.00002 0.00001 0.00003 2.06012 R6 2.06006 0.00001 0.00004 0.00001 0.00005 2.06011 R7 2.06019 -0.00002 -0.00008 0.00000 -0.00008 2.06012 R8 2.85269 -0.00009 -0.00030 -0.00001 -0.00032 2.85238 R9 2.06014 -0.00001 -0.00003 0.00001 -0.00002 2.06012 R10 2.06020 -0.00003 -0.00009 0.00001 -0.00008 2.06012 R11 2.06021 -0.00003 -0.00010 0.00001 -0.00009 2.06011 R12 2.85283 -0.00013 -0.00044 0.00000 -0.00045 2.85239 R13 2.06007 0.00002 0.00003 0.00000 0.00004 2.06011 R14 2.06016 -0.00001 -0.00004 0.00001 -0.00003 2.06012 R15 2.06001 0.00004 0.00009 0.00001 0.00010 2.06012 R16 2.85241 -0.00005 -0.00002 0.00002 -0.00001 2.85240 A1 1.92016 0.00007 0.00048 0.00001 0.00049 1.92065 A2 1.92113 -0.00001 -0.00047 0.00001 -0.00046 1.92067 A3 1.90064 -0.00002 -0.00013 -0.00003 -0.00016 1.90048 A4 1.92010 0.00006 0.00054 -0.00001 0.00053 1.92063 A5 1.90094 -0.00010 -0.00042 -0.00001 -0.00042 1.90051 A6 1.90051 0.00001 -0.00002 0.00003 0.00001 1.90052 A7 1.92075 0.00000 -0.00009 0.00001 -0.00008 1.92067 A8 1.92073 0.00000 -0.00008 -0.00001 -0.00009 1.92064 A9 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A10 1.92058 0.00001 0.00008 0.00001 0.00009 1.92067 A11 1.90044 -0.00001 0.00005 0.00002 0.00007 1.90051 A12 1.90048 -0.00001 0.00002 0.00000 0.00002 1.90050 A13 1.92080 0.00001 -0.00015 0.00002 -0.00012 1.92067 A14 1.92047 0.00003 0.00018 0.00002 0.00020 1.92067 A15 1.90052 0.00000 0.00000 -0.00005 -0.00005 1.90047 A16 1.92032 0.00005 0.00034 0.00000 0.00034 1.92066 A17 1.90073 -0.00004 -0.00023 -0.00001 -0.00024 1.90049 A18 1.90064 -0.00005 -0.00014 0.00001 -0.00014 1.90050 A19 1.92037 0.00005 0.00027 0.00000 0.00027 1.92064 A20 1.92056 0.00002 0.00009 0.00001 0.00010 1.92066 A21 1.90084 -0.00006 -0.00034 -0.00002 -0.00036 1.90048 A22 1.92051 0.00002 0.00014 0.00000 0.00014 1.92065 A23 1.90089 -0.00007 -0.00037 -0.00001 -0.00038 1.90051 A24 1.90031 0.00004 0.00020 0.00002 0.00022 1.90053 A25 1.91103 -0.00003 -0.00038 0.00003 -0.00035 1.91067 A26 1.91046 0.00001 0.00017 -0.00002 0.00015 1.91061 A27 1.91066 0.00001 -0.00004 -0.00001 -0.00005 1.91062 A28 1.91030 0.00003 0.00033 0.00001 0.00034 1.91064 A29 1.91082 -0.00001 -0.00019 -0.00001 -0.00020 1.91063 A30 1.91051 0.00000 0.00011 0.00000 0.00011 1.91063 D1 -3.14089 -0.00003 -0.00071 -0.00002 -0.00073 3.14156 D2 -1.04676 -0.00001 -0.00044 0.00000 -0.00044 -1.04720 D3 1.04740 -0.00001 -0.00022 -0.00002 -0.00024 1.04716 D4 -1.04675 -0.00002 -0.00045 -0.00003 -0.00048 -1.04724 D5 1.04738 0.00000 -0.00018 -0.00002 -0.00020 1.04718 D6 3.14154 0.00000 0.00004 -0.00003 0.00000 3.14155 D7 1.04723 0.00000 -0.00005 -0.00003 -0.00008 1.04715 D8 3.14136 0.00002 0.00022 -0.00002 0.00020 3.14157 D9 -1.04766 0.00002 0.00044 -0.00004 0.00041 -1.04725 D10 1.04551 0.00001 0.00155 -0.00004 0.00151 1.04702 D11 -1.04872 0.00000 0.00137 -0.00003 0.00134 -1.04738 D12 3.14030 0.00000 0.00115 -0.00003 0.00111 3.14142 D13 3.13998 0.00001 0.00148 -0.00003 0.00145 3.14143 D14 1.04575 0.00000 0.00130 -0.00002 0.00128 1.04703 D15 -1.04842 -0.00001 0.00108 -0.00002 0.00105 -1.04736 D16 -1.04895 0.00001 0.00162 -0.00001 0.00161 -1.04734 D17 3.14001 0.00001 0.00144 0.00000 0.00144 3.14144 D18 1.04584 0.00000 0.00122 -0.00001 0.00121 1.04705 D19 1.04574 0.00002 0.00134 -0.00001 0.00133 1.04707 D20 3.14032 0.00000 0.00118 0.00001 0.00119 3.14151 D21 -1.04852 0.00001 0.00122 0.00001 0.00123 -1.04729 D22 3.14046 0.00001 0.00103 -0.00002 0.00101 3.14147 D23 -1.04815 -0.00001 0.00087 0.00001 0.00087 -1.04728 D24 1.04620 -0.00001 0.00090 0.00001 0.00091 1.04711 D25 -1.04852 0.00001 0.00122 -0.00002 0.00120 -1.04732 D26 1.04605 -0.00001 0.00105 0.00001 0.00106 1.04712 D27 3.14041 0.00000 0.00109 0.00001 0.00110 3.14150 D28 1.04592 -0.00001 0.00122 -0.00003 0.00119 1.04711 D29 -1.04909 0.00003 0.00183 -0.00006 0.00177 -1.04732 D30 3.14006 0.00000 0.00148 -0.00007 0.00141 3.14147 D31 3.14041 -0.00002 0.00113 -0.00006 0.00107 3.14149 D32 1.04540 0.00002 0.00174 -0.00008 0.00166 1.04706 D33 -1.04864 -0.00001 0.00139 -0.00009 0.00130 -1.04734 D34 -1.04844 -0.00001 0.00120 -0.00005 0.00115 -1.04729 D35 3.13973 0.00003 0.00181 -0.00007 0.00174 3.14146 D36 1.04569 0.00000 0.00146 -0.00008 0.00137 1.04707 Item Value Threshold Converged? Maximum Force 0.000129 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.002864 0.000060 NO RMS Displacement 0.000876 0.000040 NO Predicted change in Energy=-3.032455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021440 0.531221 1.232433 2 1 0 -0.389894 1.557190 1.222753 3 1 0 -0.390150 0.010099 2.116145 4 1 0 1.068670 0.525548 1.222974 5 6 0 -0.021631 -1.603498 0.000065 6 1 0 -0.390171 -2.108045 0.893416 7 1 0 -0.390366 -2.108208 -0.893110 8 1 0 1.068481 -1.592587 -0.000037 9 6 0 -2.034006 -0.180142 -0.000068 10 1 0 -2.386790 0.851364 -0.000026 11 1 0 -2.386977 -0.695766 -0.893380 12 1 0 -2.387078 -0.695869 0.893143 13 6 0 -0.021295 0.531099 -1.232433 14 1 0 1.068810 0.525530 -1.222735 15 1 0 -0.389776 0.009794 -2.116136 16 1 0 -0.389832 1.557041 -1.223011 17 7 0 -0.524587 -0.180347 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090166 1.786516 0.000000 4 H 1.090166 1.786532 1.786505 0.000000 5 C 2.464905 3.408890 2.686504 2.686466 0.000000 6 H 2.686376 3.680001 2.445731 3.028636 1.090168 7 H 3.408904 4.232259 3.680061 3.680118 1.090165 8 H 2.686535 3.680104 3.028933 2.445864 1.090167 9 C 2.464857 2.686394 2.686413 3.408875 2.464873 10 H 2.686322 2.445602 3.028610 3.679958 3.408860 11 H 3.408863 3.679968 3.680055 4.232264 2.686463 12 H 2.686468 3.028805 2.445782 3.680060 2.686395 13 C 2.464866 2.686385 3.408881 2.686462 2.464864 14 H 2.686360 3.028622 3.679994 2.445709 2.686459 15 H 3.408882 3.680029 4.232281 3.680044 2.686363 16 H 2.686490 2.445764 3.680081 3.028870 3.408885 17 N 1.509424 2.128916 2.128940 2.128944 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786511 1.786527 0.000000 9 C 2.686506 2.686357 3.408875 0.000000 10 H 3.680058 3.679997 4.232233 1.090166 0.000000 11 H 3.028928 2.445700 3.680019 1.090167 1.786531 12 H 2.445787 3.028574 3.680049 1.090165 1.786528 13 C 3.408869 2.686503 2.686346 2.464872 2.686441 14 H 3.680006 3.028932 2.445692 3.408865 3.679995 15 H 3.680033 2.445756 3.028533 2.686505 3.028899 16 H 4.232272 3.680067 3.680014 2.686393 2.445714 17 N 2.128912 2.128926 2.128917 1.509419 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 C 2.686374 3.408878 0.000000 14 H 3.680014 4.232247 1.090163 0.000000 15 H 2.445763 3.680072 1.090169 1.786512 0.000000 16 H 3.028595 3.680041 1.090168 1.786520 1.786518 17 N 2.128918 2.128926 1.509426 2.128914 2.128941 16 17 16 H 0.000000 17 N 2.128955 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 -1.162682 -0.053675 -0.961066 2 1 0 -2.036629 -0.440312 -0.436478 3 1 0 -1.362887 0.952644 -1.329442 4 1 0 -0.904182 -0.711004 -1.791463 5 6 0 1.218304 0.533981 -0.713423 6 1 0 0.999608 1.535675 -1.083893 7 1 0 2.051489 0.568893 -0.011254 8 1 0 1.458434 -0.128031 -1.545614 9 6 0 -0.344234 0.907545 1.155940 10 1 0 -1.224627 0.513494 1.663969 11 1 0 0.501089 0.939317 1.843604 12 1 0 -0.550649 1.906431 0.771131 13 6 0 0.288609 -1.387852 0.518560 14 1 0 0.535749 -2.034870 -0.323310 15 1 0 1.129146 -1.338213 1.211021 16 1 0 -0.596583 -1.764084 1.031737 17 7 0 0.000009 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175203 4.6174543 4.6174126 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 213.0905301941 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970002 0.119847 0.121793 -0.172913 Ang= 28.14 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) = -214.181274686 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000004597 -0.000003338 0.000004978 2 1 0.000002412 0.000001485 -0.000001786 3 1 0.000002428 -0.000002525 0.000002744 4 1 0.000000194 0.000000568 -0.000001150 5 6 0.000001590 -0.000003139 0.000007943 6 1 -0.000002164 0.000002291 -0.000005525 7 1 -0.000000694 0.000001474 0.000003386 8 1 -0.000004258 0.000003448 -0.000000651 9 6 -0.000006226 0.000006380 -0.000002279 10 1 -0.000001833 -0.000004534 0.000001619 11 1 -0.000000976 0.000002218 0.000000497 12 1 0.000001810 0.000003832 0.000001485 13 6 0.000002021 0.000000417 -0.000003224 14 1 -0.000001536 -0.000000851 -0.000001898 15 1 0.000000520 0.000000316 0.000003464 16 1 -0.000000960 -0.000002425 0.000003299 17 7 0.000003072 -0.000005616 -0.000012902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012902 RMS 0.000003561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007225 RMS 0.000002537 Search for a local minimum. Step number 37 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 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.02D-06 DEPred=-3.03D-07 R= 3.38D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-03 DXNew= 8.4090D-02 2.1087D-02 Trust test= 3.38D+00 RLast= 7.03D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 1 ITU= -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00434 0.00523 0.00661 0.01752 Eigenvalues --- 0.02372 0.03735 0.04123 0.05476 0.05670 Eigenvalues --- 0.06186 0.06383 0.06581 0.07539 0.08704 Eigenvalues --- 0.09720 0.11177 0.13552 0.14623 0.16834 Eigenvalues --- 0.17407 0.19328 0.22198 0.24264 0.24597 Eigenvalues --- 0.26255 0.27447 0.30958 0.32902 0.33230 Eigenvalues --- 0.35410 0.36436 0.36828 0.37131 0.37943 Eigenvalues --- 0.38592 0.41430 0.43237 0.47469 0.50746 Eigenvalues --- 0.56566 0.59059 0.67545 0.81329 1.47846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.24498063D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.51376 0.00068 0.35535 -0.15131 0.28153 Iteration 1 RMS(Cart)= 0.00004353 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 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R3 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R4 2.85240 0.00001 -0.00001 -0.00002 -0.00003 2.85237 R5 2.06012 -0.00001 0.00000 -0.00001 -0.00002 2.06010 R6 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R7 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.85238 -0.00001 0.00000 -0.00001 -0.00001 2.85237 R9 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R10 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06011 R12 2.85239 0.00001 0.00000 0.00001 0.00001 2.85240 R13 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R14 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R15 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A2 1.92067 0.00000 -0.00001 0.00002 0.00001 1.92068 A3 1.90048 0.00000 0.00000 0.00004 0.00004 1.90052 A4 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A5 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A6 1.90052 0.00000 -0.00001 -0.00003 -0.00004 1.90048 A7 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A8 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92063 A9 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A10 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92066 A11 1.90051 0.00000 -0.00002 0.00003 0.00002 1.90053 A12 1.90050 -0.00001 0.00001 -0.00002 -0.00001 1.90048 A13 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A14 1.92067 0.00000 -0.00002 -0.00003 -0.00005 1.92062 A15 1.90047 0.00001 0.00003 0.00000 0.00003 1.90050 A16 1.92066 0.00000 0.00001 -0.00003 -0.00002 1.92064 A17 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A18 1.90050 0.00000 0.00000 0.00003 0.00002 1.90053 A19 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A20 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92064 A21 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A22 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92064 A23 1.90051 0.00000 0.00001 0.00001 0.00003 1.90054 A24 1.90053 -0.00001 0.00000 0.00000 -0.00001 1.90052 A25 1.91067 -0.00001 -0.00001 -0.00002 -0.00003 1.91065 A26 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A27 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91060 A28 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A29 1.91063 0.00000 0.00001 0.00002 0.00002 1.91065 A30 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 D1 3.14156 0.00000 0.00001 0.00003 0.00003 -3.14159 D2 -1.04720 0.00000 0.00001 0.00001 0.00002 -1.04718 D3 1.04716 0.00000 0.00001 0.00002 0.00003 1.04719 D4 -1.04724 0.00000 0.00002 0.00002 0.00004 -1.04720 D5 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 D6 3.14155 0.00000 0.00001 0.00002 0.00004 3.14158 D7 1.04715 0.00000 0.00002 0.00000 0.00002 1.04717 D8 3.14157 0.00000 0.00003 -0.00001 0.00001 3.14158 D9 -1.04725 0.00000 0.00002 0.00000 0.00002 -1.04723 D10 1.04702 0.00000 0.00000 0.00002 0.00002 1.04704 D11 -1.04738 0.00000 -0.00001 0.00003 0.00002 -1.04736 D12 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D13 3.14143 0.00000 -0.00001 0.00005 0.00004 3.14147 D14 1.04703 0.00000 -0.00002 0.00006 0.00004 1.04707 D15 -1.04736 0.00000 -0.00001 0.00004 0.00002 -1.04734 D16 -1.04734 0.00000 -0.00001 0.00005 0.00004 -1.04730 D17 3.14144 0.00000 -0.00002 0.00006 0.00004 3.14148 D18 1.04705 0.00000 -0.00001 0.00003 0.00002 1.04707 D19 1.04707 0.00000 0.00002 0.00003 0.00004 1.04712 D20 3.14151 0.00000 0.00001 0.00000 0.00002 3.14153 D21 -1.04729 0.00000 0.00002 0.00003 0.00005 -1.04724 D22 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D23 -1.04728 0.00000 0.00001 0.00003 0.00004 -1.04724 D24 1.04711 0.00000 0.00002 0.00005 0.00007 1.04717 D25 -1.04732 0.00000 0.00002 0.00005 0.00007 -1.04726 D26 1.04712 0.00000 0.00002 0.00002 0.00004 1.04716 D27 3.14150 0.00000 0.00002 0.00005 0.00007 3.14157 D28 1.04711 0.00000 0.00002 -0.00003 0.00000 1.04711 D29 -1.04732 0.00000 0.00003 -0.00001 0.00002 -1.04729 D30 3.14147 0.00000 0.00003 -0.00002 0.00001 3.14148 D31 3.14149 0.00000 0.00003 -0.00001 0.00002 3.14151 D32 1.04706 0.00000 0.00004 0.00000 0.00005 1.04710 D33 -1.04734 0.00000 0.00004 -0.00001 0.00003 -1.04731 D34 -1.04729 0.00000 0.00003 -0.00001 0.00002 -1.04727 D35 3.14146 0.00000 0.00004 0.00001 0.00005 3.14151 D36 1.04707 0.00000 0.00004 0.00000 0.00003 1.04710 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000160 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-7.657291D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021430 0.531206 1.232411 2 1 0 -0.389878 1.557173 1.222791 3 1 0 -0.390115 0.010054 2.116118 4 1 0 1.068680 0.525517 1.222889 5 6 0 -0.021633 -1.603492 0.000086 6 1 0 -0.390191 -2.108018 0.893430 7 1 0 -0.390322 -2.108224 -0.893095 8 1 0 1.068475 -1.592563 0.000025 9 6 0 -2.034013 -0.180147 -0.000082 10 1 0 -2.386832 0.851341 -0.000079 11 1 0 -2.387000 -0.695816 -0.893351 12 1 0 -2.387109 -0.695815 0.893149 13 6 0 -0.021293 0.531111 -1.232431 14 1 0 1.068808 0.525533 -1.222730 15 1 0 -0.389782 0.009854 -2.116152 16 1 0 -0.389806 1.557056 -1.222979 17 7 0 -0.524590 -0.180345 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090168 1.786508 0.000000 4 H 1.090167 1.786535 1.786517 0.000000 5 C 2.464865 3.408873 2.686428 2.686393 0.000000 6 H 2.686334 3.679959 2.445647 3.028589 1.090159 7 H 3.408878 4.232271 3.680009 3.680036 1.090165 8 H 2.686459 3.680053 3.028814 2.445743 1.090163 9 C 2.464863 2.686425 2.686425 3.408860 2.464870 10 H 2.686382 2.445698 3.028685 3.679997 3.408866 11 H 3.408867 3.680016 3.680042 4.232240 2.686460 12 H 2.686469 3.028787 2.445790 3.680063 2.686432 13 C 2.464841 2.686405 3.408857 2.686386 2.464879 14 H 2.686329 3.028633 3.679956 2.445619 2.686463 15 H 3.408865 3.680046 4.232269 3.679974 2.686425 16 H 2.686449 2.445770 3.680052 3.028783 3.408885 17 N 1.509409 2.128929 2.128919 2.128899 1.509408 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786498 1.786522 0.000000 9 C 2.686485 2.686387 3.408864 0.000000 10 H 3.680046 3.680021 4.232235 1.090159 0.000000 11 H 3.028886 2.445735 3.680025 1.090159 1.786513 12 H 2.445813 3.028651 3.680067 1.090161 1.786490 13 C 3.408867 2.686526 2.686361 2.464876 2.686450 14 H 3.680000 3.028926 2.445702 3.408863 3.680010 15 H 3.680076 2.445837 3.028606 2.686512 3.028873 16 H 4.232251 3.680095 3.680003 2.686404 2.445737 17 N 2.128897 2.128934 2.128900 1.509423 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686428 3.408889 0.000000 14 H 3.680053 4.232256 1.090158 0.000000 15 H 2.445832 3.680105 1.090163 1.786508 0.000000 16 H 3.028675 3.680033 1.090162 1.786503 1.786503 17 N 2.128933 2.128944 1.509424 2.128907 2.128953 16 17 16 H 0.000000 17 N 2.128944 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 -0.456440 0.026209 -1.438497 2 1 0 -0.860153 1.013717 -1.662771 3 1 0 0.396981 -0.183876 -2.083480 4 1 0 -1.226328 -0.732850 -1.578368 5 6 0 0.561904 -1.362756 0.324826 6 1 0 1.407316 -1.562114 -0.333945 7 1 0 0.888494 -1.371158 1.364888 8 1 0 -0.215948 -2.110986 0.171354 9 6 0 1.067132 1.046970 0.208417 10 1 0 0.651605 2.026543 -0.028694 11 1 0 1.389646 1.019896 1.249425 12 1 0 1.908762 0.828963 -0.449294 13 6 0 -1.172598 0.289584 0.905260 14 1 0 -1.936966 -0.471446 0.747081 15 1 0 -0.832747 0.268259 1.940877 16 1 0 -1.570709 1.275082 0.662866 17 7 0 0.000008 -0.000011 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175163 4.6174932 4.6174411 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 213.0910642696 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.655906 0.391974 0.200062 0.613285 Ang= 98.02 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) = -214.181273015 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000005449 -0.000005560 0.000008491 2 1 0.000002009 0.000000414 -0.000001907 3 1 -0.000000189 0.000001300 -0.000001785 4 1 -0.000001036 0.000004655 0.000001091 5 6 0.000008606 0.000003698 -0.000003191 6 1 -0.000005985 -0.000004395 0.000001663 7 1 0.000000383 0.000001320 0.000001230 8 1 0.000000707 -0.000002774 -0.000001419 9 6 -0.000001326 0.000000682 0.000006156 10 1 -0.000002599 0.000003485 -0.000001816 11 1 -0.000000477 0.000002112 -0.000003370 12 1 0.000005120 -0.000003455 0.000001587 13 6 -0.000001343 0.000002135 -0.000003334 14 1 0.000004762 -0.000000004 0.000000053 15 1 -0.000000354 -0.000003847 -0.000000401 16 1 -0.000001990 0.000000769 0.000002145 17 7 -0.000011739 -0.000000536 -0.000005192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011739 RMS 0.000003671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008148 RMS 0.000002360 Search for a local minimum. Step number 38 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.67D-06 DEPred=-7.66D-10 R=-2.18D+03 Trust test=-2.18D+03 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 -1 ITU= 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00356 0.00627 0.01191 0.02121 Eigenvalues --- 0.02747 0.04052 0.04580 0.05208 0.05749 Eigenvalues --- 0.06359 0.07040 0.07422 0.08097 0.08630 Eigenvalues --- 0.09217 0.09969 0.12583 0.13314 0.15715 Eigenvalues --- 0.16468 0.17389 0.20712 0.24644 0.25605 Eigenvalues --- 0.28453 0.29553 0.30608 0.31827 0.34283 Eigenvalues --- 0.35894 0.36240 0.36691 0.37761 0.38125 Eigenvalues --- 0.40497 0.41181 0.42486 0.45885 0.49995 Eigenvalues --- 0.54869 0.58491 0.69762 0.79705 1.45537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.01139057D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.34702 0.46724 -0.00555 0.32459 -0.13330 Iteration 1 RMS(Cart)= 0.00005571 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 0.00001 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R4 2.85237 0.00001 0.00002 0.00002 0.00004 2.85241 R5 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85237 0.00000 0.00001 0.00001 0.00002 2.85238 R9 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85240 0.00000 -0.00001 0.00005 0.00004 2.85244 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R16 2.85240 0.00000 0.00000 0.00002 0.00003 2.85242 A1 1.92064 0.00000 0.00001 0.00002 0.00003 1.92067 A2 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A3 1.90052 0.00000 -0.00002 -0.00001 -0.00003 1.90049 A4 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92066 A5 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90048 A6 1.90048 0.00001 0.00003 -0.00001 0.00001 1.90049 A7 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A8 1.92063 0.00000 0.00000 0.00001 0.00001 1.92065 A9 1.90048 0.00000 0.00000 -0.00001 -0.00001 1.90047 A10 1.92066 0.00000 0.00000 0.00001 0.00002 1.92068 A11 1.90053 0.00000 -0.00001 0.00001 -0.00001 1.90052 A12 1.90048 0.00001 0.00001 -0.00002 -0.00001 1.90047 A13 1.92066 0.00000 0.00000 0.00001 0.00002 1.92068 A14 1.92062 0.00000 0.00003 0.00000 0.00003 1.92066 A15 1.90050 0.00000 -0.00002 -0.00001 -0.00002 1.90048 A16 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A17 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A18 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A19 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A20 1.92064 0.00000 0.00001 0.00003 0.00004 1.92069 A21 1.90048 0.00000 0.00000 -0.00005 -0.00004 1.90043 A22 1.92064 0.00000 0.00001 0.00002 0.00003 1.92067 A23 1.90054 0.00000 -0.00002 -0.00004 -0.00006 1.90048 A24 1.90052 0.00000 0.00000 0.00000 0.00000 1.90053 A25 1.91065 0.00000 0.00001 -0.00002 -0.00001 1.91064 A26 1.91063 0.00000 -0.00001 -0.00001 -0.00001 1.91062 A27 1.91060 0.00000 0.00001 0.00001 0.00002 1.91063 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A30 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 D1 -3.14159 0.00000 -0.00002 0.00008 0.00006 -3.14153 D2 -1.04718 0.00000 -0.00002 0.00005 0.00003 -1.04715 D3 1.04719 0.00000 -0.00002 0.00010 0.00008 1.04727 D4 -1.04720 0.00000 -0.00002 0.00008 0.00006 -1.04714 D5 1.04721 0.00000 -0.00002 0.00005 0.00003 1.04724 D6 3.14158 0.00000 -0.00002 0.00010 0.00008 -3.14153 D7 1.04717 0.00000 -0.00001 0.00008 0.00007 1.04724 D8 3.14158 0.00000 -0.00001 0.00005 0.00004 -3.14157 D9 -1.04723 0.00000 -0.00001 0.00009 0.00009 -1.04714 D10 1.04704 0.00000 0.00000 0.00005 0.00005 1.04710 D11 -1.04736 0.00000 0.00001 0.00008 0.00008 -1.04728 D12 3.14142 0.00000 0.00002 0.00005 0.00006 3.14148 D13 3.14147 0.00000 -0.00001 0.00006 0.00004 3.14151 D14 1.04707 0.00000 -0.00001 0.00008 0.00007 1.04714 D15 -1.04734 0.00000 0.00000 0.00005 0.00005 -1.04729 D16 -1.04730 0.00000 -0.00001 0.00006 0.00005 -1.04725 D17 3.14148 0.00000 -0.00001 0.00009 0.00008 3.14156 D18 1.04707 0.00000 0.00000 0.00006 0.00006 1.04713 D19 1.04712 0.00000 -0.00002 -0.00001 -0.00002 1.04709 D20 3.14153 0.00000 -0.00001 -0.00004 -0.00005 3.14148 D21 -1.04724 0.00000 -0.00002 -0.00004 -0.00006 -1.04730 D22 3.14153 0.00000 -0.00003 0.00001 -0.00002 3.14151 D23 -1.04724 0.00000 -0.00002 -0.00003 -0.00005 -1.04729 D24 1.04717 0.00000 -0.00004 -0.00003 -0.00006 1.04711 D25 -1.04726 0.00000 -0.00003 -0.00001 -0.00004 -1.04729 D26 1.04716 0.00000 -0.00002 -0.00004 -0.00007 1.04709 D27 3.14157 0.00000 -0.00004 -0.00004 -0.00008 3.14149 D28 1.04711 0.00000 0.00002 -0.00010 -0.00008 1.04703 D29 -1.04729 0.00000 0.00000 -0.00007 -0.00007 -1.04736 D30 3.14148 0.00000 0.00001 -0.00007 -0.00006 3.14142 D31 3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14140 D32 1.04710 0.00000 -0.00001 -0.00008 -0.00009 1.04701 D33 -1.04731 0.00000 0.00000 -0.00009 -0.00009 -1.04739 D34 -1.04727 0.00000 0.00000 -0.00011 -0.00011 -1.04738 D35 3.14151 0.00000 -0.00001 -0.00008 -0.00009 3.14142 D36 1.04710 0.00000 0.00000 -0.00009 -0.00009 1.04701 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000206 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-1.453469D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021416 0.531214 1.232426 2 1 0 -0.389917 1.557164 1.222820 3 1 0 -0.390073 0.010002 2.116112 4 1 0 1.068698 0.525579 1.222884 5 6 0 -0.021642 -1.603484 0.000071 6 1 0 -0.390261 -2.108019 0.893390 7 1 0 -0.390298 -2.108193 -0.893142 8 1 0 1.068468 -1.592550 0.000069 9 6 0 -2.034036 -0.180133 -0.000057 10 1 0 -2.386838 0.851366 0.000000 11 1 0 -2.387030 -0.695769 -0.893351 12 1 0 -2.387092 -0.695861 0.893159 13 6 0 -0.021271 0.531107 -1.232463 14 1 0 1.068830 0.525544 -1.222684 15 1 0 -0.389717 0.009745 -2.116139 16 1 0 -0.389844 1.557037 -1.223079 17 7 0 -0.524591 -0.180326 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090170 1.786528 0.000000 4 H 1.090171 1.786540 1.786531 0.000000 5 C 2.464881 3.408876 2.686393 2.686452 0.000000 6 H 2.686362 3.679957 2.445621 3.028691 1.090162 7 H 3.408898 4.232273 3.679995 3.680081 1.090169 8 H 2.686434 3.680041 3.028721 2.445762 1.090165 9 C 2.464886 2.686402 2.686435 3.408896 2.464885 10 H 2.686371 2.445635 3.028678 3.679988 3.408876 11 H 3.408892 3.679993 3.680057 4.232281 2.686486 12 H 2.686491 3.028779 2.445800 3.680098 2.686398 13 C 2.464889 2.686467 3.408889 2.686409 2.464877 14 H 2.686304 3.028641 3.679910 2.445567 2.686451 15 H 3.408880 3.680102 4.232251 3.679964 2.686323 16 H 2.686551 2.445899 3.680151 3.028859 3.408894 17 N 1.509430 2.128926 2.128921 2.128932 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786532 0.000000 8 H 1.786510 1.786536 0.000000 9 C 2.686445 2.686427 3.408878 0.000000 10 H 3.680003 3.680063 4.232241 1.090165 0.000000 11 H 3.028858 2.445789 3.680065 1.090165 1.786534 12 H 2.445715 3.028653 3.680020 1.090165 1.786518 13 C 3.408869 2.686489 2.686370 2.464936 2.686528 14 H 3.679995 3.028898 2.445700 3.408896 3.680048 15 H 3.679971 2.445687 3.028529 2.686567 3.029003 16 H 4.232265 3.680050 3.680035 2.686430 2.445787 17 N 2.128899 2.128941 2.128900 1.509445 2.128932 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686454 3.408933 0.000000 14 H 3.680086 4.232259 1.090159 0.000000 15 H 2.445857 3.680117 1.090162 1.786525 0.000000 16 H 3.028631 3.680083 1.090168 1.786535 1.786524 17 N 2.128947 2.128953 1.509437 2.128888 2.128922 16 17 16 H 0.000000 17 N 2.128961 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 0.063873 1.429481 -0.480483 2 1 0 0.200182 2.085201 0.379696 3 1 0 0.904386 1.533884 -1.166857 4 1 0 -0.868123 1.672094 -0.991359 5 6 0 -0.188662 -0.920039 -1.181640 6 1 0 0.653795 -0.797268 -1.862556 7 1 0 -0.233418 -1.948985 -0.824242 8 1 0 -1.118705 -0.659207 -1.687056 9 6 0 1.285197 -0.350032 0.710050 10 1 0 1.412003 0.319601 1.560915 11 1 0 1.228905 -1.383359 1.052874 12 1 0 2.116236 -0.231872 0.014441 13 6 0 -1.160410 -0.159409 0.952082 14 1 0 -2.082811 0.095709 0.430029 15 1 0 -1.197805 -1.194291 1.292779 16 1 0 -1.014605 0.508522 1.801243 17 7 0 -0.000004 -0.000005 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174850 4.6173928 4.6173605 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 213.0895967234 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.802761 -0.531985 0.013577 0.269038 Ang= -73.21 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) = -214.181273996 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 0.000000180 -0.000008184 -0.000002725 2 1 0.000002756 0.000001401 0.000000342 3 1 0.000001555 0.000002531 -0.000001544 4 1 -0.000004852 0.000000758 0.000001432 5 6 -0.000004172 -0.000002620 0.000008090 6 1 0.000000484 -0.000001100 -0.000002706 7 1 -0.000000935 0.000003885 0.000004323 8 1 0.000000975 -0.000003765 -0.000000242 9 6 0.000010229 0.000006021 -0.000005039 10 1 -0.000004693 -0.000001468 -0.000001223 11 1 -0.000002744 0.000001538 -0.000001625 12 1 0.000001567 0.000000646 0.000002748 13 6 -0.000006516 -0.000010138 0.000007436 14 1 0.000001303 0.000000801 -0.000005572 15 1 -0.000001857 0.000003012 -0.000001918 16 1 0.000002519 -0.000004433 0.000006431 17 7 0.000004202 0.000011118 -0.000008207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011118 RMS 0.000004452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011796 RMS 0.000003403 Search for a local minimum. Step number 39 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -9.80D-07 DEPred=-1.45D-09 R= 6.75D+02 Trust test= 6.75D+02 RLast= 4.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 1 -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 0 ITU= -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00347 0.00396 0.00762 0.01184 0.01856 Eigenvalues --- 0.02698 0.03480 0.03796 0.04955 0.05463 Eigenvalues --- 0.05794 0.06675 0.07307 0.08326 0.08689 Eigenvalues --- 0.09517 0.10380 0.12765 0.15039 0.15731 Eigenvalues --- 0.18391 0.20203 0.23727 0.24626 0.26624 Eigenvalues --- 0.28064 0.28714 0.30235 0.33114 0.35042 Eigenvalues --- 0.36022 0.36329 0.36773 0.37269 0.37565 Eigenvalues --- 0.39883 0.40602 0.43410 0.45480 0.46453 Eigenvalues --- 0.55215 0.62028 0.63318 0.72021 1.46032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.20680 0.13377 0.45083 -0.00965 0.21824 Iteration 1 RMS(Cart)= 0.00004239 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 -0.00001 -0.00001 -0.00001 2.06011 R3 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R4 2.85241 0.00000 -0.00001 0.00000 -0.00002 2.85239 R5 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R6 2.06012 -0.00001 -0.00001 -0.00001 -0.00002 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 -0.00002 -0.00002 2.85236 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R12 2.85244 0.00000 -0.00004 -0.00002 -0.00006 2.85238 R13 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R14 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R15 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.85242 -0.00001 -0.00002 -0.00001 -0.00003 2.85239 A1 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A2 1.92068 0.00000 -0.00002 -0.00003 -0.00004 1.92064 A3 1.90049 0.00000 -0.00001 0.00002 0.00001 1.90050 A4 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A5 1.90048 0.00000 0.00003 0.00002 0.00005 1.90052 A6 1.90049 0.00000 0.00002 0.00000 0.00001 1.90050 A7 1.92068 0.00000 -0.00001 -0.00003 -0.00004 1.92064 A8 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92066 A9 1.90047 0.00000 0.00001 0.00001 0.00002 1.90049 A10 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92067 A11 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A12 1.90047 0.00000 0.00002 0.00002 0.00004 1.90051 A13 1.92068 0.00000 -0.00001 -0.00003 -0.00005 1.92063 A14 1.92066 0.00000 0.00000 0.00000 0.00001 1.92066 A15 1.90048 0.00001 0.00000 0.00003 0.00004 1.90052 A16 1.92064 0.00000 0.00002 0.00003 0.00004 1.92068 A17 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A18 1.90051 -0.00001 0.00000 -0.00003 -0.00003 1.90048 A19 1.92068 0.00000 -0.00002 -0.00001 -0.00003 1.92065 A20 1.92069 0.00000 -0.00003 0.00000 -0.00003 1.92066 A21 1.90043 0.00001 0.00004 0.00002 0.00006 1.90049 A22 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92065 A23 1.90048 0.00000 0.00003 0.00001 0.00003 1.90051 A24 1.90053 -0.00001 0.00000 -0.00002 -0.00002 1.90051 A25 1.91064 0.00000 0.00002 -0.00001 0.00000 1.91064 A26 1.91062 0.00000 0.00001 0.00001 0.00002 1.91063 A27 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A28 1.91063 0.00000 0.00001 0.00001 0.00002 1.91065 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A30 1.91067 0.00000 -0.00003 -0.00001 -0.00004 1.91063 D1 -3.14153 0.00000 -0.00008 0.00007 -0.00001 -3.14154 D2 -1.04715 0.00000 -0.00006 0.00008 0.00002 -1.04713 D3 1.04727 0.00000 -0.00009 0.00007 -0.00002 1.04725 D4 -1.04714 0.00000 -0.00008 0.00007 -0.00001 -1.04715 D5 1.04724 0.00000 -0.00005 0.00008 0.00003 1.04727 D6 -3.14153 0.00000 -0.00009 0.00007 -0.00001 -3.14154 D7 1.04724 0.00000 -0.00007 0.00009 0.00003 1.04727 D8 -3.14157 0.00000 -0.00004 0.00010 0.00006 -3.14151 D9 -1.04714 0.00000 -0.00008 0.00009 0.00002 -1.04713 D10 1.04710 0.00000 -0.00003 0.00006 0.00003 1.04712 D11 -1.04728 0.00000 -0.00005 0.00005 -0.00001 -1.04728 D12 3.14148 0.00000 -0.00003 0.00005 0.00003 3.14151 D13 3.14151 0.00000 -0.00004 0.00002 -0.00002 3.14149 D14 1.04714 0.00000 -0.00006 0.00001 -0.00005 1.04709 D15 -1.04729 0.00000 -0.00004 0.00002 -0.00002 -1.04731 D16 -1.04725 0.00000 -0.00004 0.00002 -0.00002 -1.04727 D17 3.14156 0.00000 -0.00007 0.00001 -0.00006 3.14151 D18 1.04713 0.00000 -0.00004 0.00002 -0.00002 1.04711 D19 1.04709 0.00000 0.00001 -0.00002 -0.00001 1.04709 D20 3.14148 0.00000 0.00005 -0.00003 0.00002 3.14150 D21 -1.04730 0.00000 0.00004 -0.00002 0.00002 -1.04729 D22 3.14151 0.00000 0.00000 -0.00004 -0.00004 3.14146 D23 -1.04729 0.00000 0.00003 -0.00005 -0.00002 -1.04731 D24 1.04711 0.00000 0.00002 -0.00004 -0.00002 1.04709 D25 -1.04729 0.00000 0.00001 -0.00003 -0.00002 -1.04731 D26 1.04709 0.00000 0.00004 -0.00003 0.00001 1.04710 D27 3.14149 0.00000 0.00003 -0.00003 0.00001 3.14150 D28 1.04703 0.00000 0.00010 -0.00004 0.00006 1.04709 D29 -1.04736 0.00000 0.00008 -0.00003 0.00006 -1.04730 D30 3.14142 0.00000 0.00008 -0.00003 0.00005 3.14148 D31 3.14140 0.00000 0.00011 -0.00003 0.00008 3.14148 D32 1.04701 0.00000 0.00009 -0.00002 0.00007 1.04708 D33 -1.04739 0.00000 0.00009 -0.00002 0.00007 -1.04732 D34 -1.04738 0.00000 0.00011 -0.00004 0.00007 -1.04731 D35 3.14142 0.00000 0.00009 -0.00003 0.00007 3.14148 D36 1.04701 0.00000 0.00009 -0.00003 0.00006 1.04708 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000158 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-2.618850D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021425 0.531208 1.232427 2 1 0 -0.389918 1.557160 1.222817 3 1 0 -0.390054 0.010038 2.116141 4 1 0 1.068680 0.525614 1.222880 5 6 0 -0.021636 -1.603484 0.000090 6 1 0 -0.390259 -2.108045 0.893397 7 1 0 -0.390316 -2.108182 -0.893108 8 1 0 1.068474 -1.592590 0.000061 9 6 0 -2.034008 -0.180134 -0.000081 10 1 0 -2.386835 0.851353 -0.000048 11 1 0 -2.386978 -0.695745 -0.893399 12 1 0 -2.387060 -0.695859 0.893131 13 6 0 -0.021295 0.531090 -1.232436 14 1 0 1.068810 0.525521 -1.222747 15 1 0 -0.389785 0.009793 -2.116133 16 1 0 -0.389833 1.557028 -1.222995 17 7 0 -0.524593 -0.180342 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786508 0.000000 4 H 1.090161 1.786503 1.786516 0.000000 5 C 2.464866 3.408865 2.686421 2.686459 0.000000 6 H 2.686380 3.679979 2.445686 3.028732 1.090166 7 H 3.408865 4.232241 3.680005 3.680075 1.090159 8 H 2.686471 3.680076 3.028782 2.445827 1.090165 9 C 2.464868 2.686392 2.686475 3.408869 2.464866 10 H 2.686383 2.445658 3.028730 3.679979 3.408870 11 H 3.408870 3.679973 3.680105 4.232249 2.686477 12 H 2.686455 3.028756 2.445828 3.680063 2.686361 13 C 2.464863 2.686442 3.408878 2.686382 2.464859 14 H 2.686359 3.028688 3.679970 2.445627 2.686460 15 H 3.408874 3.680073 4.232275 3.679973 2.686373 16 H 2.686472 2.445813 3.680083 3.028759 3.408863 17 N 1.509421 2.128926 2.128940 2.128924 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786505 0.000000 8 H 1.786518 1.786520 0.000000 9 C 2.686458 2.686370 3.408875 0.000000 10 H 3.680027 3.680012 4.232260 1.090162 0.000000 11 H 3.028881 2.445738 3.680048 1.090165 1.786502 12 H 2.445707 3.028578 3.680002 1.090159 1.786515 13 C 3.408861 2.686462 2.686385 2.464863 2.686472 14 H 3.680030 3.028878 2.445742 3.408862 3.680033 15 H 3.680015 2.445732 3.028602 2.686488 3.028903 16 H 4.232243 3.680025 3.680030 2.686366 2.445730 17 N 2.128905 2.128906 2.128921 1.509415 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786531 0.000000 13 C 2.686360 3.408854 0.000000 14 H 3.680004 4.232227 1.090162 0.000000 15 H 2.445740 3.680044 1.090164 1.786509 0.000000 16 H 3.028566 3.680001 1.090164 1.786518 1.786514 17 N 2.128917 2.128901 1.509420 2.128918 2.128933 16 17 16 H 0.000000 17 N 2.128929 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 -1.502015 0.095107 -0.115092 2 1 0 -1.838726 0.997337 0.395850 3 1 0 -1.773063 0.139905 -1.170071 4 1 0 -1.947951 -0.785189 0.348235 5 6 0 0.480665 -1.245787 -0.703779 6 1 0 0.194185 -1.190559 -1.754180 7 1 0 1.565588 -1.304992 -0.614987 8 1 0 0.019413 -2.115728 -0.235903 9 6 0 0.631344 1.213588 -0.637925 10 1 0 0.277989 2.107115 -0.122946 11 1 0 1.715088 1.135292 -0.549443 12 1 0 0.343845 1.249691 -1.688871 13 6 0 0.390005 -0.062905 1.456799 14 1 0 -0.070709 -0.941954 1.907875 15 1 0 1.475618 -0.131470 1.528924 16 1 0 0.038696 0.840573 1.955565 17 7 0 0.000004 -0.000005 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174990 4.6174927 4.6174817 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 213.0911954549 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\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.696713 0.207204 -0.396673 -0.560632 Ang= 91.67 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) = -214.181273366 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 0.000000881 0.000004504 -0.000003893 2 1 -0.000001178 -0.000000145 -0.000003855 3 1 -0.000000914 -0.000003504 -0.000002423 4 1 0.000001068 0.000000621 0.000001953 5 6 -0.000001067 -0.000006852 0.000008580 6 1 0.000000869 -0.000000300 0.000001414 7 1 0.000000964 -0.000001016 -0.000001202 8 1 -0.000001456 -0.000000639 -0.000001934 9 6 -0.000000576 -0.000000654 -0.000003050 10 1 0.000000060 0.000002556 0.000000292 11 1 -0.000000717 -0.000003963 -0.000000237 12 1 -0.000004857 -0.000001739 0.000002672 13 6 -0.000001249 -0.000002047 -0.000005062 14 1 0.000002013 0.000000761 -0.000000839 15 1 -0.000000415 0.000000623 -0.000000890 16 1 0.000000933 0.000000019 0.000001196 17 7 0.000005639 0.000011775 0.000007279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011775 RMS 0.000003259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008074 RMS 0.000002321 Search for a local minimum. Step number 40 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 6.30D-07 DEPred=-2.62D-09 R=-2.40D+02 Trust test=-2.40D+02 RLast= 3.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 1 -1 0 -1 1 -1 -1 1 0 0 0 1 1 -1 1 -1 ITU= 0 -1 1 -1 0 0 -1 0 -1 1 -1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00496 0.00825 0.01238 0.02111 Eigenvalues --- 0.02998 0.03819 0.04519 0.04954 0.05524 Eigenvalues --- 0.06106 0.06964 0.07484 0.08190 0.08735 Eigenvalues --- 0.10243 0.10930 0.11524 0.14024 0.15987 Eigenvalues --- 0.17865 0.21164 0.22377 0.25473 0.26530 Eigenvalues --- 0.29503 0.31250 0.32080 0.34668 0.35907 Eigenvalues --- 0.36075 0.36588 0.36967 0.37694 0.38304 Eigenvalues --- 0.40977 0.41609 0.43385 0.47228 0.50786 Eigenvalues --- 0.55221 0.58637 0.65684 0.83168 1.38747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.56394 0.07159 0.10587 0.25574 0.00285 Iteration 1 RMS(Cart)= 0.00001443 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 0.00001 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 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85236 0.00001 0.00001 0.00001 0.00002 2.85237 R9 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85238 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 2.85239 0.00000 0.00001 0.00000 0.00001 2.85240 A1 1.92065 0.00000 0.00000 0.00002 0.00002 1.92066 A2 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A3 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A4 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A5 1.90052 -0.00001 -0.00001 -0.00001 -0.00002 1.90051 A6 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A7 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A8 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A9 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A10 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A11 1.90050 0.00000 0.00001 0.00001 0.00001 1.90051 A12 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A13 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90052 0.00000 -0.00002 -0.00001 -0.00002 1.90049 A16 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A17 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A18 1.90048 0.00001 0.00001 0.00000 0.00002 1.90050 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A22 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A23 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A24 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A25 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A26 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A27 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 -3.14154 0.00000 -0.00002 0.00002 0.00000 -3.14154 D2 -1.04713 0.00000 -0.00002 0.00000 -0.00002 -1.04715 D3 1.04725 0.00000 -0.00003 0.00002 0.00000 1.04725 D4 -1.04715 0.00000 -0.00003 0.00003 0.00001 -1.04714 D5 1.04727 0.00000 -0.00003 0.00001 -0.00002 1.04725 D6 -3.14154 0.00000 -0.00003 0.00003 0.00000 -3.14154 D7 1.04727 0.00000 -0.00004 0.00003 -0.00001 1.04725 D8 -3.14151 0.00000 -0.00004 0.00001 -0.00003 -3.14154 D9 -1.04713 0.00000 -0.00005 0.00003 -0.00001 -1.04714 D10 1.04712 0.00000 -0.00004 0.00003 -0.00001 1.04711 D11 -1.04728 0.00000 -0.00004 0.00004 0.00001 -1.04728 D12 3.14151 0.00000 -0.00004 0.00003 0.00000 3.14151 D13 3.14149 0.00000 -0.00002 0.00003 0.00001 3.14150 D14 1.04709 0.00000 -0.00002 0.00004 0.00003 1.04711 D15 -1.04731 0.00000 -0.00002 0.00004 0.00002 -1.04729 D16 -1.04727 0.00000 -0.00002 0.00002 0.00000 -1.04727 D17 3.14151 0.00000 -0.00002 0.00004 0.00002 3.14152 D18 1.04711 0.00000 -0.00002 0.00003 0.00001 1.04712 D19 1.04709 0.00000 0.00000 0.00001 0.00001 1.04709 D20 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D21 -1.04729 0.00000 0.00000 -0.00001 -0.00001 -1.04730 D22 3.14146 0.00000 0.00001 0.00001 0.00002 3.14148 D23 -1.04731 0.00000 0.00001 -0.00001 0.00000 -1.04731 D24 1.04709 0.00000 0.00001 -0.00001 0.00000 1.04709 D25 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04730 D26 1.04710 0.00000 0.00001 -0.00002 -0.00001 1.04709 D27 3.14150 0.00000 0.00001 -0.00001 -0.00001 3.14149 D28 1.04709 0.00000 0.00000 0.00002 0.00002 1.04711 D29 -1.04730 0.00000 -0.00001 0.00003 0.00002 -1.04729 D30 3.14148 0.00000 -0.00001 0.00003 0.00002 3.14150 D31 3.14148 0.00000 0.00000 0.00002 0.00002 3.14149 D32 1.04708 0.00000 -0.00001 0.00003 0.00001 1.04710 D33 -1.04732 0.00000 -0.00001 0.00003 0.00002 -1.04730 D34 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D35 3.14148 0.00000 -0.00001 0.00003 0.00002 3.14150 D36 1.04708 0.00000 -0.00001 0.00003 0.00003 1.04710 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-4.766335D-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) 110.0449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0446 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0457 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8919 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8907 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0446 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0454 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8902 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8906 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8915 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0443 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0459 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0471 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8903 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8894 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0449 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0458 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8902 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0453 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8913 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.891 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4717 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4711 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4705 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.472 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4708 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9971 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -59.996 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0031 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9971 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.004 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.997 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0039 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -179.995 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9959 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9957 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0049 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9951 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9944 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9938 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0062 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0044 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.995 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.995 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9937 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9946 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0052 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9925 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0065 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9937 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0065 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9945 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9946 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9941 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.006 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9933 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9935 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9934 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0072 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0062 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9937 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021425 0.531208 1.232427 2 1 0 -0.389918 1.557160 1.222817 3 1 0 -0.390054 0.010038 2.116141 4 1 0 1.068680 0.525614 1.222880 5 6 0 -0.021636 -1.603484 0.000090 6 1 0 -0.390259 -2.108045 0.893397 7 1 0 -0.390316 -2.108182 -0.893108 8 1 0 1.068474 -1.592590 0.000061 9 6 0 -2.034008 -0.180134 -0.000081 10 1 0 -2.386835 0.851353 -0.000048 11 1 0 -2.386978 -0.695745 -0.893399 12 1 0 -2.387060 -0.695859 0.893131 13 6 0 -0.021295 0.531090 -1.232436 14 1 0 1.068810 0.525521 -1.222747 15 1 0 -0.389785 0.009793 -2.116133 16 1 0 -0.389833 1.557028 -1.222995 17 7 0 -0.524593 -0.180342 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786508 0.000000 4 H 1.090161 1.786503 1.786516 0.000000 5 C 2.464866 3.408865 2.686421 2.686459 0.000000 6 H 2.686380 3.679979 2.445686 3.028732 1.090166 7 H 3.408865 4.232241 3.680005 3.680075 1.090159 8 H 2.686471 3.680076 3.028782 2.445827 1.090165 9 C 2.464868 2.686392 2.686475 3.408869 2.464866 10 H 2.686383 2.445658 3.028730 3.679979 3.408870 11 H 3.408870 3.679973 3.680105 4.232249 2.686477 12 H 2.686455 3.028756 2.445828 3.680063 2.686361 13 C 2.464863 2.686442 3.408878 2.686382 2.464859 14 H 2.686359 3.028688 3.679970 2.445627 2.686460 15 H 3.408874 3.680073 4.232275 3.679973 2.686373 16 H 2.686472 2.445813 3.680083 3.028759 3.408863 17 N 1.509421 2.128926 2.128940 2.128924 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786505 0.000000 8 H 1.786518 1.786520 0.000000 9 C 2.686458 2.686370 3.408875 0.000000 10 H 3.680027 3.680012 4.232260 1.090162 0.000000 11 H 3.028881 2.445738 3.680048 1.090165 1.786502 12 H 2.445707 3.028578 3.680002 1.090159 1.786515 13 C 3.408861 2.686462 2.686385 2.464863 2.686472 14 H 3.680030 3.028878 2.445742 3.408862 3.680033 15 H 3.680015 2.445732 3.028602 2.686488 3.028903 16 H 4.232243 3.680025 3.680030 2.686366 2.445730 17 N 2.128905 2.128906 2.128921 1.509415 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786531 0.000000 13 C 2.686360 3.408854 0.000000 14 H 3.680004 4.232227 1.090162 0.000000 15 H 2.445740 3.680044 1.090164 1.786509 0.000000 16 H 3.028566 3.680001 1.090164 1.786518 1.786514 17 N 2.128917 2.128901 1.509420 2.128918 2.128933 16 17 16 H 0.000000 17 N 2.128929 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 -1.502015 0.095107 -0.115092 2 1 0 -1.838726 0.997337 0.395850 3 1 0 -1.773063 0.139905 -1.170071 4 1 0 -1.947951 -0.785189 0.348235 5 6 0 0.480665 -1.245787 -0.703779 6 1 0 0.194185 -1.190559 -1.754180 7 1 0 1.565588 -1.304992 -0.614987 8 1 0 0.019413 -2.115728 -0.235903 9 6 0 0.631344 1.213588 -0.637925 10 1 0 0.277989 2.107115 -0.122946 11 1 0 1.715088 1.135292 -0.549443 12 1 0 0.343845 1.249691 -1.688871 13 6 0 0.390005 -0.062905 1.456799 14 1 0 -0.070709 -0.941954 1.907875 15 1 0 1.475618 -0.131470 1.528924 16 1 0 0.038696 0.840573 1.955565 17 7 0 0.000004 -0.000005 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174990 4.6174927 4.6174817 ********************************************************************** 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 -- -0.58035 -0.58034 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -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 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 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 1.27495 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69277 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40722 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47844 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32454 3.96326 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928709 0.390122 0.390122 0.390122 -0.045926 -0.002990 2 H 0.390122 0.499899 -0.023037 -0.023037 0.003862 0.000010 3 H 0.390122 -0.023037 0.499895 -0.023036 -0.002990 0.003156 4 H 0.390122 -0.023037 -0.023036 0.499896 -0.002989 -0.000389 5 C -0.045926 0.003862 -0.002990 -0.002989 4.928704 0.390122 6 H -0.002990 0.000010 0.003156 -0.000389 0.390122 0.499900 7 H 0.003863 -0.000192 0.000010 0.000010 0.390123 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003155 0.390123 -0.023036 9 C -0.045925 -0.002991 -0.002989 0.003862 -0.045925 -0.002991 10 H -0.002991 0.003156 -0.000389 0.000010 0.003862 0.000010 11 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.000389 12 H -0.002989 -0.000389 0.003155 0.000010 -0.002990 0.003156 13 C -0.045926 -0.002989 0.003862 -0.002991 -0.045927 0.003863 14 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 15 H 0.003862 0.000010 -0.000192 0.000010 -0.002990 0.000010 16 H -0.002990 0.003155 0.000010 -0.000389 0.003862 -0.000192 17 N 0.240687 -0.028838 -0.028838 -0.028838 0.240688 -0.028840 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045925 -0.002991 0.003862 -0.002989 2 H -0.000192 0.000010 -0.002991 0.003156 0.000010 -0.000389 3 H 0.000010 -0.000389 -0.002989 -0.000389 0.000010 0.003155 4 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 5 C 0.390123 0.390123 -0.045925 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023036 -0.002991 0.000010 -0.000389 0.003156 7 H 0.499897 -0.023036 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023036 0.499894 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928709 0.390122 0.390122 0.390123 10 H 0.000010 -0.000192 0.390122 0.499894 -0.023038 -0.023036 11 H 0.003156 0.000010 0.390122 -0.023038 0.499897 -0.023035 12 H -0.000389 0.000010 0.390123 -0.023036 -0.023035 0.499895 13 C -0.002991 -0.002990 -0.045926 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028839 -0.028839 0.240687 -0.028837 -0.028840 -0.028841 13 14 15 16 17 1 C -0.045926 -0.002990 0.003862 -0.002990 0.240687 2 H -0.002989 -0.000389 0.000010 0.003155 -0.028838 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 4 H -0.002991 0.003156 0.000010 -0.000389 -0.028838 5 C -0.045927 -0.002990 -0.002990 0.003862 0.240688 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 7 H -0.002991 -0.000389 0.003156 0.000010 -0.028839 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028839 9 C -0.045926 0.003862 -0.002990 -0.002990 0.240687 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028837 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028841 13 C 4.928717 0.390122 0.390122 0.390122 0.240690 14 H 0.390122 0.499897 -0.023036 -0.023036 -0.028839 15 H 0.390122 -0.023036 0.499893 -0.023036 -0.028837 16 H 0.390122 -0.023036 -0.023036 0.499894 -0.028839 17 N 0.240690 -0.028839 -0.028837 -0.028839 6.780318 Mulliken charges: 1 1 C -0.195631 2 H 0.181627 3 H 0.181629 4 H 0.181628 5 C -0.195630 6 H 0.181626 7 H 0.181628 8 H 0.181629 9 C -0.195634 10 H 0.181630 11 H 0.181628 12 H 0.181628 13 C -0.195640 14 H 0.181628 15 H 0.181630 16 H 0.181630 17 N -0.397005 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349253 5 C 0.349252 9 C 0.349252 13 C 0.349248 17 N -0.397005 Electronic spatial extent (au): = 447.1169 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= -25.8377 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1050 YYY= -0.0537 ZZZ= 0.9244 XYY= 0.6197 XXY= 0.1493 XXZ= -0.1693 XZZ= 0.4851 YZZ= -0.0955 YYZ= -0.7547 XYZ= -0.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.5683 YYYY= -171.6676 ZZZZ= -170.2689 XXXY= -0.6595 XXXZ= 0.9867 YYYX= 0.8198 YYYZ= 0.9131 ZZZX= 3.6373 ZZZY= -0.3126 XXYY= -59.5436 XXZZ= -60.9424 YYZZ= -57.8428 XXYZ= -0.6003 YYXZ= -4.6231 ZZXY= -0.1602 N-N= 2.130911954549D+02 E-N=-9.116430689713D+02 KE= 2.120121787706D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|NL41 1|02-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=co nver=9 int=ultrafine||[N(CH3)4]+ optimisation||1,1|C,-0.0214251199,0.5 312082873,1.23242702|H,-0.3899181094,1.5571595041,1.222817277|H,-0.390 053909,0.0100384957,2.116141279|H,1.0686798412,0.5256138458,1.22287960 95|C,-0.0216360878,-1.6034842302,0.0000904099|H,-0.3902587871,-2.10804 50665,0.8933971129|H,-0.3903164707,-2.108181588,-0.8931076064|H,1.0684 743051,-1.5925896695,0.0000607991|C,-2.0340080333,-0.1801342817,-0.000 0814138|H,-2.386835498,0.851353211,-0.0000478194|H,-2.3869783348,-0.69 57452822,-0.8933992729|H,-2.3870595067,-0.6958592949,0.8931314257|C,-0 .0212951118,0.5310903257,-1.2324357171|H,1.0688098501,0.5255207732,-1. 2227472821|H,-0.3897852674,0.0097926371,-2.1161333717|H,-0.3898329664, 1.5570279607,-1.2229953502|N,-0.5245927641,-0.1803422878,0.0000029427| |Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812734|RMSD=7.394e-010|RM SF=3.259e-006|Dipole=-0.0000003,0.0000165,-0.0000058|Quadrupole=-0.000 0165,-0.0000522,0.0000687,-0.0000453,0.0000376,0.0000175|PG=C01 [X(C4H 12N1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 20 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 02 14:17:39 2014.