Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp .chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ JH_NMe4_opt_631Gdp ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.34938 -1.59947 0. H 1.41938 -1.59949 0. H -0.00729 -2.10387 0.87365 H -0.00729 -2.10387 -0.87365 C 0.34941 0.57842 1.2574 H 1.41941 0.57671 1.25838 H -0.00565 1.58779 1.25643 H -0.00886 0.07515 2.13106 C -1.70393 -0.14752 0. H -2.06059 0.86129 0.00021 H -2.06061 -0.65173 -0.87376 H -2.06061 -0.65211 0.87354 C 0.34941 0.57842 -1.2574 H 1.41941 0.57855 -1.25732 H -0.00713 0.07392 -2.13106 H -0.00738 1.58718 -1.25749 N -0.16393 -0.14754 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) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0002 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9999 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9999 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0001 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9999 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9999 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9999 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0001 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9878 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9878 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0122 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9878 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9878 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0122 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0094 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9906 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9906 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9906 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9906 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0094 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9906 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0094 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9906 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 0.349381 -1.599473 0.000000 2 1 0 1.419381 -1.599486 -0.000003 3 1 0 -0.007290 -2.103871 0.873653 4 1 0 -0.007293 -2.103873 -0.873650 5 6 0 0.349408 0.578415 1.257405 6 1 0 1.419406 0.576708 1.258383 7 1 0 -0.005649 1.587788 1.256428 8 1 0 -0.008861 0.075147 2.131055 9 6 0 -1.703934 -0.147522 0.000000 10 1 0 -2.060588 0.861288 0.000215 11 1 0 -2.060607 -0.651735 -0.873759 12 1 0 -2.060608 -0.652106 0.873544 13 6 0 0.349408 0.578415 -1.257405 14 1 0 1.419408 0.578546 -1.257322 15 1 0 -0.007130 0.073921 -2.131056 16 1 0 -0.007382 1.587178 -1.257488 17 7 0 -0.163934 -0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732978 2.732976 3.444314 0.000000 6 H 2.732077 2.513833 3.060879 3.710330 1.070000 7 H 3.444313 3.710531 3.711451 4.262111 1.070000 8 H 2.733878 3.063606 2.515787 3.711655 1.070000 9 C 2.514810 3.444314 2.732979 2.732977 2.514809 10 H 3.444314 4.262112 3.710943 3.711043 2.732879 11 H 2.733076 3.711065 3.062394 2.514916 3.444314 12 H 2.732879 3.710921 2.514703 3.062092 2.733076 13 C 2.514809 2.732976 3.444314 2.732979 2.514810 14 H 2.733053 2.514890 3.711048 3.062360 2.732902 15 H 2.732901 3.062126 3.710936 2.514727 3.444314 16 H 3.444314 3.711030 4.262112 3.710954 2.733055 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 3.444313 2.733878 2.732078 0.000000 10 H 3.711379 2.515681 3.060732 1.070000 0.000000 11 H 4.262111 3.711605 3.710381 1.070000 1.747303 12 H 3.710604 3.063753 2.513940 1.070000 1.747303 13 C 2.733878 2.732079 3.444314 2.514809 2.733076 14 H 2.515706 3.060767 3.711396 3.444314 3.711026 15 H 3.711617 3.710369 4.262112 2.733053 3.062508 16 H 3.063720 2.513917 3.710588 2.732902 2.514834 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 2.732878 3.444314 0.000000 14 H 3.710958 4.262112 1.070000 0.000000 15 H 2.514784 3.710998 1.070000 1.747303 0.000000 16 H 3.061978 3.710987 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 -1.133527 -1.042412 -0.009745 2 1 0 -0.713227 -2.026401 -0.006139 3 1 0 -1.744973 -0.912558 0.858685 4 1 0 -1.729960 -0.912549 -0.888553 5 6 0 0.858416 -0.186903 1.264828 6 1 0 1.277148 -1.171557 1.269402 7 1 0 1.647150 0.536121 1.270632 8 1 0 0.247380 -0.055136 2.133260 9 6 0 -0.604916 1.416210 -0.005194 10 1 0 0.182663 2.140482 0.001792 11 1 0 -1.201176 1.546144 -0.884109 12 1 0 -1.216534 1.545992 0.863126 13 6 0 0.880027 -0.186895 -1.249889 14 1 0 1.300458 -1.170828 -1.246196 15 1 0 0.283560 -0.057195 -2.128698 16 1 0 1.667511 0.537484 -1.243202 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 210.8242937199 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175566044 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -10.40919 -10.40919 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69462 -0.69461 -0.62284 -0.62284 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 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00225 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55072 0.55072 0.55073 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67942 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74433 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25414 1.25418 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56841 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66323 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 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 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35690 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32958 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904487 0.392624 0.392629 0.392626 -0.041107 -0.002406 2 H 0.392624 0.496438 -0.024314 -0.024316 -0.002412 0.002708 3 H 0.392629 -0.024314 0.496452 -0.024322 -0.002397 -0.000332 4 H 0.392626 -0.024316 -0.024322 0.496459 0.003392 0.000004 5 C -0.041107 -0.002412 -0.002397 0.003392 4.904624 0.392620 6 H -0.002406 0.002708 -0.000332 0.000004 0.392620 0.496426 7 H 0.003392 0.000004 0.000004 -0.000165 0.392628 -0.024313 8 H -0.002401 -0.000329 0.002698 0.000003 0.392623 -0.024314 9 C -0.041123 0.003393 -0.002405 -0.002401 -0.041136 0.003393 10 H 0.003393 -0.000165 0.000004 0.000004 -0.002396 0.000004 11 H -0.002405 0.000004 -0.000330 0.002703 0.003393 -0.000165 12 H -0.002404 0.000004 0.002704 -0.000331 -0.002411 0.000004 13 C -0.041100 -0.002403 0.003392 -0.002406 -0.041129 -0.002402 14 H -0.002404 0.002702 0.000004 -0.000330 -0.002396 0.002699 15 H -0.002404 -0.000331 0.000004 0.002703 0.003393 0.000003 16 H 0.003392 0.000004 -0.000165 0.000004 -0.002410 -0.000329 17 N 0.240151 -0.026905 -0.026908 -0.026911 0.240189 -0.026908 7 8 9 10 11 12 1 C 0.003392 -0.002401 -0.041123 0.003393 -0.002405 -0.002404 2 H 0.000004 -0.000329 0.003393 -0.000165 0.000004 0.000004 3 H 0.000004 0.002698 -0.002405 0.000004 -0.000330 0.002704 4 H -0.000165 0.000003 -0.002401 0.000004 0.002703 -0.000331 5 C 0.392628 0.392623 -0.041136 -0.002396 0.003393 -0.002411 6 H -0.024313 -0.024314 0.003393 0.000004 -0.000165 0.000004 7 H 0.496414 -0.024311 -0.002402 0.002699 0.000003 -0.000329 8 H -0.024311 0.496412 -0.002406 -0.000332 0.000004 0.002708 9 C -0.002402 -0.002406 4.904624 0.392627 0.392623 0.392622 10 H 0.002699 -0.000332 0.392627 0.496414 -0.024314 -0.024313 11 H 0.000003 0.000004 0.392623 -0.024314 0.496424 -0.024313 12 H -0.000329 0.002708 0.392622 -0.024313 -0.024313 0.496426 13 C -0.002406 0.003393 -0.041136 -0.002405 -0.002402 0.003393 14 H -0.000332 0.000004 0.003393 0.000004 0.000004 -0.000165 15 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 16 H 0.002709 0.000004 -0.002403 0.002704 -0.000331 0.000004 17 N -0.026902 -0.026910 0.240189 -0.026908 -0.026905 -0.026902 13 14 15 16 17 1 C -0.041100 -0.002404 -0.002404 0.003392 0.240151 2 H -0.002403 0.002702 -0.000331 0.000004 -0.026905 3 H 0.003392 0.000004 0.000004 -0.000165 -0.026908 4 H -0.002406 -0.000330 0.002703 0.000004 -0.026911 5 C -0.041129 -0.002396 0.003393 -0.002410 0.240189 6 H -0.002402 0.002699 0.000003 -0.000329 -0.026908 7 H -0.002406 -0.000332 0.000004 0.002709 -0.026902 8 H 0.003393 0.000004 -0.000165 0.000004 -0.026910 9 C -0.041136 0.003393 -0.002405 -0.002403 0.240189 10 H -0.002405 0.000004 -0.000330 0.002704 -0.026908 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026905 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 13 C 4.904596 0.392622 0.392624 0.392626 0.240178 14 H 0.392622 0.496430 -0.024315 -0.024315 -0.026910 15 H 0.392624 -0.024315 0.496416 -0.024312 -0.026909 16 H 0.392626 -0.024315 -0.024312 0.496428 -0.026901 17 N 0.240178 -0.026910 -0.026909 -0.026901 6.781699 Mulliken charges: 1 1 C -0.194941 2 H 0.183295 3 H 0.183282 4 H 0.183282 5 C -0.195066 6 H 0.183309 7 H 0.183302 8 H 0.183320 9 C -0.195047 10 H 0.183312 11 H 0.183304 12 H 0.183299 13 C -0.195038 14 H 0.183307 15 H 0.183315 16 H 0.183292 17 N -0.419528 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354919 5 C 0.354865 9 C 0.354868 13 C 0.354876 17 N -0.419528 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4230 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2464 YYY= 1.1540 ZZZ= 0.0480 XYY= -1.6295 XXY= -0.7512 XXZ= -0.0348 XZZ= 1.8765 YZZ= -0.4020 YYZ= -0.0130 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.5860 YYYY= -172.4586 ZZZZ= -173.2866 XXXY= 3.8503 XXXZ= -0.1469 YYYX= -1.7881 YYYZ= -0.0223 ZZZX= 0.0767 ZZZY= -0.0465 XXYY= -55.6989 XXZZ= -54.8703 YYZZ= -63.9964 XXYZ= 0.0687 YYXZ= 0.0703 ZZXY= -2.0624 N-N= 2.108242937199D+02 E-N=-9.072955538005D+02 KE= 2.121355521100D+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 -0.007619429 0.021403261 0.000007336 2 1 0.014432930 0.003234972 -0.000000297 3 1 -0.006327957 -0.004060173 0.012733754 4 1 -0.006337424 -0.004057825 -0.012730137 5 6 -0.007586005 -0.010725896 -0.018630426 6 1 0.014449268 -0.001627583 -0.002787964 7 1 -0.006338880 0.013075009 -0.002781661 8 1 -0.006361930 -0.008972668 0.009941113 9 6 0.022785154 -0.000043211 0.000002118 10 1 -0.001762804 0.014708115 -0.000001736 11 1 -0.001764010 -0.007317948 -0.012731670 12 1 -0.001766347 -0.007317530 0.012725125 13 6 -0.007581108 -0.010725174 0.018618573 14 1 0.014448684 -0.001605045 0.002803769 15 1 -0.006336219 -0.008989436 -0.009936837 16 1 -0.006364875 0.013057352 0.002781846 17 7 0.000030952 -0.000036222 -0.000012907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022785154 RMS 0.009602512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017526054 RMS 0.006970771 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=-1.21248828D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884009 RMS(Int)= 0.00033752 Iteration 2 RMS(Cart)= 0.00045060 RMS(Int)= 0.00010781 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010781 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 0.01442 0.00000 0.03751 0.03751 2.05952 R3 2.02201 0.01442 0.00000 0.03751 0.03751 2.05952 R4 2.91018 -0.01753 0.00000 -0.05895 -0.05895 2.85123 R5 2.02201 0.01445 0.00000 0.03759 0.03759 2.05959 R6 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R7 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R8 2.91018 -0.01748 0.00000 -0.05879 -0.05879 2.85139 R9 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R12 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85134 R13 2.02201 0.01445 0.00000 0.03758 0.03758 2.05959 R14 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R15 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00328 0.00000 0.01905 0.01885 1.92948 A2 1.91063 0.00329 0.00000 0.01908 0.01887 1.92951 A3 1.91063 -0.00326 0.00000 -0.01895 -0.01915 1.89149 A4 1.91063 0.00333 0.00000 0.01938 0.01917 1.92980 A5 1.91063 -0.00332 0.00000 -0.01925 -0.01945 1.89119 A6 1.91063 -0.00333 0.00000 -0.01931 -0.01951 1.89112 A7 1.91063 0.00327 0.00000 0.01906 0.01886 1.92950 A8 1.91063 0.00327 0.00000 0.01897 0.01876 1.92940 A9 1.91063 -0.00326 0.00000 -0.01891 -0.01910 1.89153 A10 1.91063 0.00326 0.00000 0.01887 0.01867 1.92930 A11 1.91063 -0.00324 0.00000 -0.01883 -0.01903 1.89161 A12 1.91063 -0.00329 0.00000 -0.01916 -0.01936 1.89128 A13 1.91063 0.00326 0.00000 0.01888 0.01868 1.92931 A14 1.91063 0.00326 0.00000 0.01890 0.01870 1.92933 A15 1.91063 -0.00329 0.00000 -0.01917 -0.01936 1.89127 A16 1.91063 0.00328 0.00000 0.01919 0.01899 1.92963 A17 1.91063 -0.00326 0.00000 -0.01893 -0.01912 1.89151 A18 1.91063 -0.00326 0.00000 -0.01888 -0.01907 1.89156 A19 1.91063 0.00327 0.00000 0.01900 0.01879 1.92943 A20 1.91063 0.00327 0.00000 0.01910 0.01890 1.92953 A21 1.91063 -0.00326 0.00000 -0.01889 -0.01909 1.89154 A22 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A23 1.91063 -0.00329 0.00000 -0.01913 -0.01933 1.89130 A24 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A25 1.91063 -0.00001 0.00000 -0.00003 -0.00003 1.91061 A26 1.91063 0.00002 0.00000 0.00004 0.00004 1.91067 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A28 1.91063 -0.00001 0.00000 -0.00014 -0.00014 1.91050 A29 1.91063 0.00003 0.00000 0.00028 0.00028 1.91091 A30 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91046 D1 -1.04720 -0.00002 0.00000 -0.00031 -0.00031 -1.04751 D2 3.14159 0.00000 0.00000 -0.00015 -0.00015 3.14144 D3 1.04720 0.00001 0.00000 0.00003 0.00003 1.04723 D4 1.04720 -0.00002 0.00000 -0.00037 -0.00037 1.04683 D5 -1.04720 -0.00001 0.00000 -0.00020 -0.00020 -1.04740 D6 3.14159 0.00001 0.00000 -0.00003 -0.00003 3.14156 D7 3.14159 -0.00001 0.00000 -0.00025 -0.00025 3.14134 D8 1.04720 0.00000 0.00000 -0.00008 -0.00008 1.04711 D9 -1.04720 0.00002 0.00000 0.00009 0.00010 -1.04710 D10 1.04526 0.00001 0.00000 0.00099 0.00099 1.04625 D11 3.13965 0.00001 0.00000 0.00093 0.00093 3.14058 D12 -1.04914 0.00000 0.00000 0.00080 0.00080 -1.04834 D13 3.13965 0.00002 0.00000 0.00122 0.00122 3.14087 D14 -1.04914 0.00003 0.00000 0.00116 0.00116 -1.04797 D15 1.04526 0.00002 0.00000 0.00103 0.00103 1.04629 D16 -1.04914 0.00001 0.00000 0.00107 0.00107 -1.04807 D17 1.04526 0.00002 0.00000 0.00101 0.00101 1.04627 D18 3.13965 0.00001 0.00000 0.00088 0.00088 3.14054 D19 3.14138 0.00000 0.00000 0.00011 0.00011 3.14149 D20 1.04698 0.00001 0.00000 0.00020 0.00020 1.04718 D21 -1.04741 -0.00001 0.00000 0.00005 0.00005 -1.04736 D22 -1.04741 -0.00001 0.00000 -0.00009 -0.00009 -1.04750 D23 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D24 1.04698 -0.00002 0.00000 -0.00015 -0.00015 1.04684 D25 1.04698 0.00001 0.00000 0.00026 0.00025 1.04724 D26 -1.04741 0.00002 0.00000 0.00035 0.00035 -1.04706 D27 3.14138 0.00000 0.00000 0.00020 0.00020 3.14158 D28 -1.04736 -0.00001 0.00000 -0.00086 -0.00086 -1.04822 D29 1.04703 0.00000 0.00000 -0.00071 -0.00071 1.04633 D30 3.14143 -0.00001 0.00000 -0.00081 -0.00081 3.14062 D31 1.04703 -0.00001 0.00000 -0.00088 -0.00088 1.04615 D32 3.14143 0.00000 0.00000 -0.00073 -0.00073 3.14070 D33 -1.04736 -0.00001 0.00000 -0.00083 -0.00083 -1.04820 D34 3.14143 -0.00002 0.00000 -0.00105 -0.00105 3.14038 D35 -1.04736 -0.00002 0.00000 -0.00089 -0.00089 -1.04825 D36 1.04703 -0.00003 0.00000 -0.00100 -0.00100 1.04603 Item Value Threshold Converged? Maximum Force 0.017526 0.000450 NO RMS Force 0.006971 0.000300 NO Maximum Displacement 0.094633 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.301790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338978 -1.570148 0.000024 2 1 0 1.428649 -1.549408 -0.000105 3 1 0 -0.034131 -2.066030 0.895938 4 1 0 -0.034367 -2.066087 -0.895760 5 6 0 0.339053 0.563587 1.232122 6 1 0 1.428745 0.552188 1.214771 7 1 0 -0.033205 1.587755 1.213790 8 1 0 -0.035080 0.036346 2.109593 9 6 0 -1.672659 -0.147345 -0.000049 10 1 0 -2.015839 0.887112 0.000037 11 1 0 -2.016290 -0.664184 -0.895932 12 1 0 -2.016382 -0.664378 0.895681 13 6 0 0.339051 0.563597 -1.232116 14 1 0 1.428742 0.554003 -1.213734 15 1 0 -0.033417 0.035227 -2.109609 16 1 0 -0.034940 1.587138 -1.214639 17 7 0 -0.163793 -0.147573 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089868 0.000000 3 H 1.089849 1.791512 0.000000 4 H 1.089849 1.791528 1.791697 0.000000 5 C 2.463917 2.677751 2.677157 3.403308 0.000000 6 H 2.677221 2.427474 3.016078 3.667479 1.089890 7 H 3.403541 3.667745 3.667584 4.219095 1.089877 8 H 2.677876 3.017937 2.427539 3.667747 1.089915 9 C 2.463950 3.403512 2.677483 2.677288 2.463870 10 H 3.403423 4.219139 3.667540 3.667433 2.677353 11 H 2.677835 3.667934 3.017437 2.427623 3.403480 12 H 2.677750 3.667963 2.427746 3.017023 2.677530 13 C 2.463947 2.677661 3.403353 2.677278 2.464237 14 H 2.678211 2.428423 3.668145 3.017726 2.677634 15 H 2.677024 3.016408 3.667232 2.426717 3.403683 16 H 3.403480 3.668121 4.219025 3.667116 2.678463 17 N 1.508806 2.121559 2.121323 2.121276 1.508892 6 7 8 9 10 6 H 0.000000 7 H 1.791564 0.000000 8 H 1.791531 1.791462 0.000000 9 C 3.403505 2.678019 2.676937 0.000000 10 H 3.667822 2.427948 3.016195 1.089896 0.000000 11 H 4.219348 3.668076 3.667303 1.089868 1.791446 12 H 3.667528 3.017663 2.426964 1.089862 1.791452 13 C 2.678585 2.677672 3.403672 2.463820 2.677381 14 H 2.428506 3.016423 3.668140 3.403471 3.667335 15 H 3.668333 3.668149 4.219202 2.677815 3.017666 16 H 3.019194 2.428429 3.668170 2.676898 2.426815 17 N 2.121683 2.121728 2.121514 1.508867 2.121473 11 12 13 14 15 11 H 0.000000 12 H 1.791613 0.000000 13 C 2.677331 3.403456 0.000000 14 H 3.667864 4.219357 1.089888 0.000000 15 H 2.427751 3.667883 1.089909 1.791544 0.000000 16 H 3.015920 3.667272 1.089868 1.791574 1.791480 17 N 2.121629 2.121660 1.508873 2.121674 2.121513 16 17 16 H 0.000000 17 N 2.121591 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 0.122684 -1.273010 0.800640 2 1 0 0.236435 -2.105724 0.106766 3 1 0 0.997457 -1.190001 1.445353 4 1 0 -0.782116 -1.392244 1.396368 5 6 0 1.241992 0.190206 -0.835524 6 1 0 1.340213 -0.664413 -1.504732 7 1 0 1.134402 1.112554 -1.406078 8 1 0 2.099874 0.252467 -0.166139 9 6 0 -0.159137 1.170908 0.938092 10 1 0 -0.245873 2.079156 0.341907 11 1 0 -1.059880 1.015636 1.531695 12 1 0 0.719586 1.217968 1.581078 13 6 0 -1.205539 -0.088147 -0.903166 14 1 0 -1.071917 -0.937609 -1.572805 15 1 0 -2.090493 -0.226121 -0.282101 16 1 0 -1.277715 0.839201 -1.471169 17 7 0 0.000004 -0.000088 -0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309933 4.6304358 4.6299074 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 213.3541308977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.700790 -0.053211 -0.698274 -0.135927 Ang= -91.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181111431 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000865538 0.002468229 0.000037289 2 1 0.000101472 -0.001455495 -0.000013705 3 1 0.000650576 -0.001292386 -0.000335513 4 1 0.000656768 -0.001325858 0.000341318 5 6 -0.000833920 -0.001193619 -0.002060681 6 1 0.000088450 0.000702879 0.001254000 7 1 0.000628597 0.000315730 0.001233516 8 1 0.000662103 0.000935765 0.000892260 9 6 0.002529176 0.000046305 0.000025622 10 1 -0.001407912 -0.000400350 -0.000024914 11 1 -0.001380722 0.000203626 0.000332331 12 1 -0.001351289 0.000187252 -0.000339692 13 6 -0.000810735 -0.001203112 0.002128174 14 1 0.000122840 0.000729456 -0.001286211 15 1 0.000648875 0.000908485 -0.000913899 16 1 0.000661997 0.000352122 -0.001246675 17 7 -0.000100738 0.000020972 -0.000023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529176 RMS 0.001006576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694785 RMS 0.000903660 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=-6.30D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9620D-01 Trust test= 8.80D-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 0.04732 Eigenvalues --- 0.04735 0.04735 0.05917 0.05918 0.05918 Eigenvalues --- 0.05920 0.05920 0.05920 0.05920 0.05921 Eigenvalues --- 0.14383 0.14386 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17417 0.28519 Eigenvalues --- 0.28519 0.28519 0.30318 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.44377124D-04 EMin= 2.29999739D-03 Quartic linear search produced a step of -0.07958. Iteration 1 RMS(Cart)= 0.00810818 RMS(Int)= 0.00002946 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00008 -0.00299 0.00411 0.00112 2.06067 R2 2.05952 0.00009 -0.00298 0.00413 0.00114 2.06066 R3 2.05952 0.00010 -0.00298 0.00416 0.00118 2.06069 R4 2.85123 0.00169 0.00469 -0.00074 0.00395 2.85518 R5 2.05959 0.00006 -0.00299 0.00408 0.00109 2.06068 R6 2.05957 0.00006 -0.00299 0.00407 0.00108 2.06065 R7 2.05964 0.00004 -0.00299 0.00403 0.00103 2.06067 R8 2.85139 0.00162 0.00468 -0.00097 0.00370 2.85510 R9 2.05961 0.00006 -0.00299 0.00408 0.00109 2.06069 R10 2.05955 0.00006 -0.00299 0.00408 0.00109 2.06064 R11 2.05954 0.00006 -0.00299 0.00407 0.00108 2.06062 R12 2.85134 0.00161 0.00468 -0.00100 0.00368 2.85503 R13 2.05959 0.00009 -0.00299 0.00415 0.00116 2.06075 R14 2.05963 0.00007 -0.00299 0.00411 0.00111 2.06074 R15 2.05955 0.00009 -0.00299 0.00414 0.00115 2.06070 R16 2.85136 0.00166 0.00468 -0.00086 0.00383 2.85518 A1 1.92948 -0.00151 -0.00150 -0.00664 -0.00816 1.92132 A2 1.92951 -0.00153 -0.00150 -0.00678 -0.00831 1.92120 A3 1.89149 0.00154 0.00152 0.00676 0.00826 1.89975 A4 1.92980 -0.00155 -0.00153 -0.00682 -0.00837 1.92143 A5 1.89119 0.00160 0.00155 0.00707 0.00859 1.89978 A6 1.89112 0.00164 0.00155 0.00731 0.00883 1.89996 A7 1.92950 -0.00146 -0.00150 -0.00633 -0.00785 1.92165 A8 1.92940 -0.00149 -0.00149 -0.00658 -0.00810 1.92130 A9 1.89153 0.00155 0.00152 0.00681 0.00831 1.89984 A10 1.92930 -0.00148 -0.00149 -0.00654 -0.00805 1.92126 A11 1.89161 0.00152 0.00151 0.00664 0.00813 1.89973 A12 1.89128 0.00156 0.00154 0.00685 0.00837 1.89964 A13 1.92931 -0.00150 -0.00149 -0.00660 -0.00811 1.92120 A14 1.92933 -0.00147 -0.00149 -0.00634 -0.00785 1.92148 A15 1.89127 0.00160 0.00154 0.00710 0.00862 1.89989 A16 1.92963 -0.00146 -0.00151 -0.00645 -0.00798 1.92165 A17 1.89151 0.00154 0.00152 0.00669 0.00819 1.89970 A18 1.89156 0.00148 0.00152 0.00644 0.00794 1.89949 A19 1.92943 -0.00151 -0.00150 -0.00664 -0.00816 1.92126 A20 1.92953 -0.00151 -0.00150 -0.00664 -0.00817 1.92136 A21 1.89154 0.00161 0.00152 0.00717 0.00867 1.90021 A22 1.92935 -0.00148 -0.00149 -0.00653 -0.00804 1.92131 A23 1.89130 0.00154 0.00154 0.00671 0.00823 1.89953 A24 1.89145 0.00155 0.00153 0.00680 0.00830 1.89975 A25 1.91061 0.00000 0.00000 -0.00017 -0.00017 1.91044 A26 1.91067 0.00000 0.00000 0.00008 0.00007 1.91074 A27 1.91066 0.00001 0.00000 0.00011 0.00011 1.91077 A28 1.91050 0.00000 0.00001 -0.00005 -0.00004 1.91046 A29 1.91091 -0.00002 -0.00002 -0.00020 -0.00023 1.91069 A30 1.91046 0.00002 0.00001 0.00024 0.00026 1.91071 D1 -1.04751 0.00000 0.00002 -0.00188 -0.00186 -1.04937 D2 3.14144 0.00000 0.00001 -0.00176 -0.00175 3.13969 D3 1.04723 -0.00002 0.00000 -0.00217 -0.00217 1.04505 D4 1.04683 0.00000 0.00003 -0.00190 -0.00188 1.04495 D5 -1.04740 0.00000 0.00002 -0.00178 -0.00177 -1.04917 D6 3.14156 -0.00002 0.00000 -0.00219 -0.00219 3.13937 D7 3.14134 0.00000 0.00002 -0.00183 -0.00181 3.13953 D8 1.04711 0.00001 0.00001 -0.00171 -0.00170 1.04541 D9 -1.04710 -0.00002 -0.00001 -0.00212 -0.00213 -1.04923 D10 1.04625 0.00000 -0.00008 0.00051 0.00043 1.04668 D11 3.14058 -0.00001 -0.00007 0.00046 0.00039 3.14097 D12 -1.04834 0.00000 -0.00006 0.00060 0.00054 -1.04780 D13 3.14087 0.00001 -0.00010 0.00065 0.00055 3.14143 D14 -1.04797 0.00000 -0.00009 0.00061 0.00051 -1.04746 D15 1.04629 0.00001 -0.00008 0.00074 0.00066 1.04695 D16 -1.04807 0.00000 -0.00009 0.00056 0.00047 -1.04760 D17 1.04627 -0.00001 -0.00008 0.00051 0.00043 1.04670 D18 3.14054 0.00000 -0.00007 0.00065 0.00058 3.14112 D19 3.14149 0.00000 -0.00001 0.00003 0.00002 3.14151 D20 1.04718 0.00000 -0.00002 0.00023 0.00021 1.04740 D21 -1.04736 0.00001 0.00000 0.00036 0.00036 -1.04700 D22 -1.04750 0.00000 0.00001 0.00004 0.00004 -1.04746 D23 3.14138 0.00000 0.00000 0.00023 0.00023 -3.14157 D24 1.04684 0.00002 0.00001 0.00037 0.00038 1.04722 D25 1.04724 -0.00002 -0.00002 -0.00015 -0.00017 1.04707 D26 -1.04706 -0.00001 -0.00003 0.00005 0.00002 -1.04704 D27 3.14158 0.00000 -0.00002 0.00018 0.00017 -3.14144 D28 -1.04822 0.00001 0.00007 0.00166 0.00173 -1.04649 D29 1.04633 0.00000 0.00006 0.00139 0.00145 1.04778 D30 3.14062 0.00000 0.00006 0.00135 0.00142 -3.14115 D31 1.04615 0.00001 0.00007 0.00167 0.00174 1.04789 D32 3.14070 0.00000 0.00006 0.00140 0.00146 -3.14102 D33 -1.04820 0.00000 0.00007 0.00136 0.00143 -1.04677 D34 3.14038 0.00001 0.00008 0.00160 0.00168 -3.14113 D35 -1.04825 0.00000 0.00007 0.00133 0.00140 -1.04686 D36 1.04603 0.00000 0.00008 0.00129 0.00137 1.04740 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.021143 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-1.645120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339617 -1.572048 0.000186 2 1 0 1.430013 -1.560228 -0.001643 3 1 0 -0.027896 -2.075441 0.894959 4 1 0 -0.030761 -2.077035 -0.892529 5 6 0 0.339373 0.564509 1.233711 6 1 0 1.429777 0.558002 1.224138 7 1 0 -0.029400 1.590656 1.223300 8 1 0 -0.030438 0.042721 2.116934 9 6 0 -1.674765 -0.147307 -0.000300 10 1 0 -2.027027 0.884700 -0.000432 11 1 0 -2.026956 -0.663168 -0.894124 12 1 0 -2.026958 -0.663242 0.893467 13 6 0 0.340056 0.564746 -1.233582 14 1 0 1.430496 0.558457 -1.223759 15 1 0 -0.029424 0.043069 -2.117055 16 1 0 -0.028641 1.590948 -1.223156 17 7 0 -0.163950 -0.147539 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 H 1.090454 1.787412 0.000000 4 H 1.090473 1.787352 1.787491 0.000000 5 C 2.467075 2.688885 2.686815 3.411106 0.000000 6 H 2.687680 2.447333 3.027903 3.681965 1.090465 7 H 3.410993 3.682178 3.680771 4.234228 1.090449 8 H 2.687944 3.031622 2.445371 3.681064 1.090462 9 C 2.467311 3.411157 2.689120 2.687502 2.467026 10 H 3.411249 4.234242 3.682484 3.681411 2.688026 11 H 2.688219 3.681287 3.031761 2.446184 3.410922 12 H 2.687854 3.681909 2.447561 3.028761 2.687501 13 C 2.467402 2.687228 3.411256 2.689391 2.467293 14 H 2.688328 2.445893 3.681480 3.031634 2.688818 15 H 2.688402 3.029107 3.682434 2.448327 3.411092 16 H 3.411264 3.680988 4.234244 3.682855 2.687975 17 N 1.510896 2.129885 2.129901 2.130046 1.510852 6 7 8 9 10 6 H 0.000000 7 H 1.787616 0.000000 8 H 1.787408 1.787368 0.000000 9 C 3.410995 2.687924 2.687490 0.000000 10 H 3.681820 2.446714 3.029610 1.090471 0.000000 11 H 4.234064 3.681500 3.681146 1.090446 1.787339 12 H 3.681005 3.029701 2.445679 1.090436 1.787507 13 C 2.688480 2.687984 3.411119 2.467287 2.688143 14 H 2.447897 3.030648 3.682464 3.411392 3.682042 15 H 3.682119 3.681440 4.233990 2.687757 3.029663 16 H 3.030381 2.446456 3.681469 2.688239 2.446914 17 N 2.129918 2.129828 2.129771 1.510815 2.129924 11 12 13 14 15 11 H 0.000000 12 H 1.787591 0.000000 13 C 2.688076 3.411018 0.000000 14 H 3.681712 4.234287 1.090503 0.000000 15 H 2.446317 3.681340 1.090499 1.787448 0.000000 16 H 3.030276 3.681676 1.090476 1.787489 1.787453 17 N 2.129770 2.129610 1.510897 2.130256 2.129756 16 17 16 H 0.000000 17 N 2.129900 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 0.939762 -1.020449 0.598613 2 1 0 1.038665 -1.857084 -0.093749 3 1 0 1.911020 -0.552144 0.761218 4 1 0 0.527132 -1.366138 1.546962 5 6 0 0.560566 0.490618 -1.314329 6 1 0 0.664920 -0.357689 -1.991529 7 1 0 -0.124940 1.225672 -1.737244 8 1 0 1.534140 0.947263 -1.133400 9 6 0 -0.149595 1.165307 0.949889 10 1 0 -0.829168 1.894916 0.508326 11 1 0 -0.554495 0.800258 1.894277 12 1 0 0.830232 1.615770 1.111362 13 6 0 -1.350696 -0.635443 -0.234238 14 1 0 -1.231451 -1.474833 -0.920096 15 1 0 -1.745654 -0.985016 0.720223 16 1 0 -2.020089 0.109082 -0.666364 17 7 0 -0.000077 -0.000037 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106060 4.6103122 4.6096834 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 212.9404283900 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951006 0.027639 -0.241453 -0.191115 Ang= 36.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181268602 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -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 -0.000254787 0.000644543 -0.000075820 2 1 -0.000217491 -0.000038916 0.000036972 3 1 0.000085019 0.000048017 -0.000185318 4 1 0.000099556 0.000048141 0.000195827 5 6 -0.000172567 -0.000314137 -0.000485616 6 1 -0.000240139 0.000046371 -0.000020433 7 1 0.000118649 -0.000181489 0.000062719 8 1 0.000054591 0.000133205 -0.000145839 9 6 0.000698705 0.000016226 -0.000002829 10 1 0.000037556 -0.000207870 -0.000005049 11 1 -0.000012254 0.000097094 0.000155093 12 1 -0.000017313 0.000069987 -0.000171285 13 6 -0.000245908 -0.000316389 0.000473708 14 1 -0.000258794 0.000002469 0.000014787 15 1 0.000076829 0.000155660 0.000150490 16 1 0.000081037 -0.000238412 -0.000039381 17 7 0.000167312 0.000035499 0.000041973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698705 RMS 0.000214677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792207 RMS 0.000186292 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= -1.57D-04 DEPred=-1.65D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2577D-01 Trust test= 9.55D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04734 0.04736 0.05828 0.05829 0.05830 Eigenvalues --- 0.05830 0.05831 0.05832 0.05832 0.05832 Eigenvalues --- 0.14377 0.14383 0.15148 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.28519 Eigenvalues --- 0.28519 0.28519 0.34450 0.37108 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.13815350D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98261 0.01739 Iteration 1 RMS(Cart)= 0.00191694 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00002 -0.00050 -0.00051 2.06016 R2 2.06066 -0.00020 -0.00002 -0.00045 -0.00047 2.06019 R3 2.06069 -0.00022 -0.00002 -0.00049 -0.00051 2.06018 R4 2.85518 -0.00076 -0.00007 -0.00243 -0.00250 2.85268 R5 2.06068 -0.00024 -0.00002 -0.00056 -0.00058 2.06010 R6 2.06065 -0.00021 -0.00002 -0.00048 -0.00050 2.06015 R7 2.06067 -0.00020 -0.00002 -0.00045 -0.00047 2.06020 R8 2.85510 -0.00071 -0.00006 -0.00228 -0.00234 2.85276 R9 2.06069 -0.00021 -0.00002 -0.00048 -0.00050 2.06020 R10 2.06064 -0.00017 -0.00002 -0.00037 -0.00038 2.06026 R11 2.06062 -0.00017 -0.00002 -0.00037 -0.00039 2.06024 R12 2.85503 -0.00071 -0.00006 -0.00227 -0.00233 2.85270 R13 2.06075 -0.00026 -0.00002 -0.00060 -0.00062 2.06013 R14 2.06074 -0.00022 -0.00002 -0.00051 -0.00053 2.06021 R15 2.06070 -0.00025 -0.00002 -0.00059 -0.00061 2.06009 R16 2.85518 -0.00079 -0.00007 -0.00255 -0.00262 2.85256 A1 1.92132 -0.00005 0.00014 -0.00090 -0.00076 1.92056 A2 1.92120 -0.00004 0.00014 -0.00058 -0.00043 1.92076 A3 1.89975 0.00003 -0.00014 0.00062 0.00048 1.90022 A4 1.92143 -0.00006 0.00015 -0.00083 -0.00068 1.92075 A5 1.89978 0.00005 -0.00015 0.00071 0.00056 1.90034 A6 1.89996 0.00008 -0.00015 0.00103 0.00088 1.90083 A7 1.92165 -0.00006 0.00014 -0.00096 -0.00082 1.92083 A8 1.92130 0.00001 0.00014 -0.00027 -0.00012 1.92117 A9 1.89984 -0.00002 -0.00014 0.00034 0.00020 1.90004 A10 1.92126 -0.00006 0.00014 -0.00078 -0.00064 1.92061 A11 1.89973 0.00010 -0.00014 0.00099 0.00085 1.90058 A12 1.89964 0.00003 -0.00015 0.00072 0.00058 1.90022 A13 1.92120 -0.00006 0.00014 -0.00088 -0.00074 1.92046 A14 1.92148 -0.00005 0.00014 -0.00065 -0.00051 1.92097 A15 1.89989 0.00002 -0.00015 0.00056 0.00041 1.90030 A16 1.92165 -0.00008 0.00014 -0.00091 -0.00077 1.92088 A17 1.89970 0.00008 -0.00014 0.00087 0.00073 1.90043 A18 1.89949 0.00010 -0.00014 0.00106 0.00093 1.90042 A19 1.92126 -0.00001 0.00014 -0.00042 -0.00027 1.92099 A20 1.92136 0.00000 0.00014 -0.00053 -0.00039 1.92097 A21 1.90021 -0.00004 -0.00015 0.00025 0.00010 1.90031 A22 1.92131 -0.00006 0.00014 -0.00081 -0.00067 1.92064 A23 1.89953 0.00007 -0.00014 0.00093 0.00079 1.90032 A24 1.89975 0.00003 -0.00014 0.00061 0.00047 1.90022 A25 1.91044 -0.00001 0.00000 0.00014 0.00014 1.91058 A26 1.91074 0.00000 0.00000 -0.00013 -0.00013 1.91061 A27 1.91077 0.00001 0.00000 -0.00002 -0.00002 1.91075 A28 1.91046 0.00002 0.00000 0.00025 0.00025 1.91070 A29 1.91069 0.00001 0.00000 0.00016 0.00016 1.91085 A30 1.91071 -0.00003 0.00000 -0.00040 -0.00040 1.91031 D1 -1.04937 0.00002 0.00003 0.00427 0.00430 -1.04507 D2 3.13969 0.00000 0.00003 0.00396 0.00399 -3.13950 D3 1.04505 0.00004 0.00004 0.00454 0.00458 1.04963 D4 1.04495 0.00001 0.00003 0.00396 0.00400 1.04895 D5 -1.04917 -0.00002 0.00003 0.00366 0.00369 -1.04548 D6 3.13937 0.00002 0.00004 0.00423 0.00427 -3.13954 D7 3.13953 0.00001 0.00003 0.00400 0.00403 -3.13962 D8 1.04541 -0.00001 0.00003 0.00369 0.00372 1.04913 D9 -1.04923 0.00002 0.00004 0.00426 0.00430 -1.04493 D10 1.04668 0.00002 -0.00001 0.00064 0.00063 1.04731 D11 3.14097 0.00002 -0.00001 0.00071 0.00070 -3.14151 D12 -1.04780 0.00000 -0.00001 0.00047 0.00047 -1.04733 D13 3.14143 0.00000 -0.00001 0.00026 0.00025 -3.14150 D14 -1.04746 0.00000 -0.00001 0.00034 0.00033 -1.04713 D15 1.04695 -0.00002 -0.00001 0.00010 0.00009 1.04704 D16 -1.04760 0.00000 -0.00001 0.00033 0.00032 -1.04728 D17 1.04670 0.00000 -0.00001 0.00040 0.00040 1.04710 D18 3.14112 -0.00002 -0.00001 0.00017 0.00016 3.14127 D19 3.14151 0.00001 0.00000 -0.00204 -0.00204 3.13947 D20 1.04740 0.00000 0.00000 -0.00228 -0.00229 1.04511 D21 -1.04700 0.00000 -0.00001 -0.00238 -0.00239 -1.04939 D22 -1.04746 -0.00001 0.00000 -0.00226 -0.00226 -1.04972 D23 -3.14157 -0.00001 0.00000 -0.00250 -0.00251 3.13911 D24 1.04722 -0.00002 -0.00001 -0.00261 -0.00261 1.04461 D25 1.04707 0.00000 0.00000 -0.00222 -0.00222 1.04486 D26 -1.04704 -0.00001 0.00000 -0.00246 -0.00246 -1.04950 D27 -3.14144 -0.00001 0.00000 -0.00256 -0.00257 3.13918 D28 -1.04649 -0.00002 -0.00003 -0.00091 -0.00094 -1.04743 D29 1.04778 -0.00001 -0.00003 -0.00065 -0.00067 1.04710 D30 -3.14115 0.00000 -0.00002 -0.00049 -0.00052 3.14152 D31 1.04789 0.00000 -0.00003 -0.00071 -0.00074 1.04715 D32 -3.14102 0.00000 -0.00003 -0.00046 -0.00048 -3.14150 D33 -1.04677 0.00001 -0.00002 -0.00030 -0.00032 -1.04709 D34 -3.14113 -0.00001 -0.00003 -0.00078 -0.00081 3.14125 D35 -1.04686 0.00000 -0.00002 -0.00052 -0.00055 -1.04740 D36 1.04740 0.00001 -0.00002 -0.00037 -0.00039 1.04701 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-4.991174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339115 -1.570838 0.000386 2 1 0 1.429245 -1.559694 0.002595 3 1 0 -0.031137 -2.075616 0.892941 4 1 0 -0.027732 -2.075401 -0.893693 5 6 0 0.339554 0.564276 1.232478 6 1 0 1.429649 0.558360 1.222413 7 1 0 -0.028842 1.590286 1.222830 8 1 0 -0.029354 0.043112 2.116139 9 6 0 -1.673392 -0.147259 -0.000040 10 1 0 -2.025985 0.884356 0.001894 11 1 0 -2.026345 -0.660928 -0.894578 12 1 0 -2.026412 -0.664852 0.892191 13 6 0 0.339074 0.563714 -1.232812 14 1 0 1.429193 0.558157 -1.223281 15 1 0 -0.029911 0.042110 -2.116189 16 1 0 -0.029794 1.589522 -1.223304 17 7 0 -0.163810 -0.147503 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090203 1.786507 0.000000 4 H 1.090201 1.786635 1.786638 0.000000 5 C 2.465109 2.685385 2.687328 3.409311 0.000000 6 H 2.686280 2.444199 3.029897 3.679479 1.090158 7 H 3.409174 3.679316 3.680716 4.232840 1.090185 8 H 2.686450 3.027139 2.446472 3.680651 1.090212 9 C 2.465109 3.409008 2.685699 2.687852 2.465225 10 H 3.409058 4.232257 3.678970 3.681746 2.685622 11 H 2.687805 3.681549 3.029426 2.448508 3.409248 12 H 2.685488 3.678816 2.443641 3.028821 2.687814 13 C 2.465175 2.687668 3.409098 2.685977 2.465291 14 H 2.686680 2.447053 3.680723 3.027687 2.686653 15 H 2.686572 3.030537 3.679624 2.445067 3.409213 16 H 3.409015 3.680922 4.232226 3.679716 2.686711 17 N 1.509575 2.128877 2.128971 2.129331 1.509614 6 7 8 9 10 6 H 0.000000 7 H 1.786636 0.000000 8 H 1.786874 1.786547 0.000000 9 C 3.408981 2.686823 2.686506 0.000000 10 H 3.679314 2.444914 3.027253 1.090209 0.000000 11 H 4.232282 3.679864 3.680769 1.090243 1.786495 12 H 3.680985 3.030718 2.446936 1.090230 1.786805 13 C 2.686543 2.686892 3.409141 2.464798 2.687158 14 H 2.445695 3.028962 3.680266 3.408807 3.680450 15 H 3.680095 3.680475 4.232328 2.686071 3.029846 16 H 3.028994 2.446134 3.680117 2.685926 2.446048 17 N 2.128750 2.129170 2.128927 1.509582 2.128951 11 12 13 14 15 11 H 0.000000 12 H 1.786773 0.000000 13 C 2.685025 3.408891 0.000000 14 H 3.678989 4.232278 1.090174 0.000000 15 H 2.443838 3.679152 1.090218 1.786778 0.000000 16 H 3.026352 3.680218 1.090155 1.786716 1.786541 17 N 2.129076 2.129058 1.509510 2.128874 2.128912 16 17 16 H 0.000000 17 N 2.128793 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 0.744998 -1.312896 -0.011062 2 1 0 1.335608 -1.375644 -0.925258 3 1 0 1.399269 -1.354602 0.859990 4 1 0 0.023058 -2.129040 0.024307 5 6 0 0.988580 1.139815 -0.051573 6 1 0 1.575354 1.056418 -0.966552 7 1 0 0.441164 2.082560 -0.043127 8 1 0 1.642146 1.079438 0.818925 9 6 0 -0.820684 0.102302 1.262758 10 1 0 -1.352433 1.054036 1.261769 11 1 0 -1.532409 -0.723163 1.288912 12 1 0 -0.153052 0.047775 2.122931 13 6 0 -0.912917 0.070784 -1.200112 14 1 0 -0.311136 -0.003797 -2.106079 15 1 0 -1.622122 -0.755890 -1.153060 16 1 0 -1.445748 1.021683 -1.182284 17 7 0 0.000063 0.000028 -0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173933 4.6167427 4.6162087 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 213.0763662885 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.867999 -0.419037 0.266380 0.005161 Ang= -59.55 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275433 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018084 0.000092233 0.000038032 2 1 -0.000004539 -0.000028093 -0.000025245 3 1 0.000020332 0.000012314 -0.000006958 4 1 -0.000005883 0.000035738 -0.000000637 5 6 -0.000093451 -0.000089840 -0.000121610 6 1 0.000013930 0.000017917 0.000069922 7 1 0.000013098 0.000012705 -0.000002987 8 1 0.000057085 0.000019518 0.000018885 9 6 0.000013674 0.000033108 0.000006096 10 1 0.000015272 -0.000047886 0.000033055 11 1 0.000048815 -0.000001488 0.000063669 12 1 0.000000628 0.000020204 -0.000060986 13 6 -0.000024285 0.000004399 0.000092852 14 1 -0.000004057 -0.000016536 -0.000042317 15 1 0.000027765 0.000019996 0.000041894 16 1 0.000032721 0.000018699 -0.000014144 17 7 -0.000093020 -0.000102990 -0.000089521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121610 RMS 0.000047201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108507 RMS 0.000031441 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.83D-06 DEPred=-4.99D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 8.4853D-01 4.6907D-02 Trust test= 1.37D+00 RLast= 1.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00253 0.04732 Eigenvalues --- 0.04733 0.04765 0.05799 0.05821 0.05824 Eigenvalues --- 0.05825 0.05825 0.05826 0.05826 0.05874 Eigenvalues --- 0.13203 0.14387 0.14502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16891 0.28478 Eigenvalues --- 0.28519 0.28526 0.32891 0.36570 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.38006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.29671326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05711 -0.04876 -0.00835 Iteration 1 RMS(Cart)= 0.00197674 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00000 -0.00002 -0.00004 -0.00006 2.06010 R2 2.06019 -0.00002 -0.00002 -0.00007 -0.00009 2.06010 R3 2.06018 -0.00002 -0.00002 -0.00007 -0.00009 2.06009 R4 2.85268 -0.00011 -0.00011 -0.00060 -0.00071 2.85197 R5 2.06010 0.00001 -0.00002 0.00000 -0.00002 2.06008 R6 2.06015 0.00001 -0.00002 0.00001 -0.00001 2.06014 R7 2.06020 -0.00002 -0.00002 -0.00007 -0.00008 2.06012 R8 2.85276 -0.00005 -0.00010 -0.00038 -0.00048 2.85228 R9 2.06020 -0.00005 -0.00002 -0.00017 -0.00019 2.06001 R10 2.06026 -0.00007 -0.00001 -0.00020 -0.00022 2.06004 R11 2.06024 -0.00006 -0.00001 -0.00019 -0.00020 2.06004 R12 2.85270 -0.00008 -0.00010 -0.00048 -0.00058 2.85212 R13 2.06013 0.00000 -0.00003 -0.00004 -0.00007 2.06006 R14 2.06021 -0.00005 -0.00002 -0.00017 -0.00019 2.06002 R15 2.06009 0.00000 -0.00003 -0.00002 -0.00004 2.06005 R16 2.85256 -0.00004 -0.00012 -0.00036 -0.00048 2.85209 A1 1.92056 -0.00001 -0.00011 -0.00001 -0.00012 1.92044 A2 1.92076 -0.00001 -0.00009 -0.00012 -0.00021 1.92055 A3 1.90022 0.00005 0.00010 0.00031 0.00040 1.90063 A4 1.92075 0.00002 -0.00011 0.00013 0.00002 1.92077 A5 1.90034 0.00000 0.00010 0.00006 0.00016 1.90050 A6 1.90083 -0.00005 0.00012 -0.00037 -0.00024 1.90059 A7 1.92083 -0.00004 -0.00011 -0.00031 -0.00043 1.92040 A8 1.92117 -0.00008 -0.00007 -0.00051 -0.00058 1.92059 A9 1.90004 0.00009 0.00008 0.00054 0.00062 1.90066 A10 1.92061 -0.00001 -0.00010 -0.00004 -0.00015 1.92046 A11 1.90058 -0.00002 0.00012 -0.00011 0.00001 1.90059 A12 1.90022 0.00006 0.00010 0.00045 0.00055 1.90078 A13 1.92046 0.00003 -0.00011 0.00034 0.00023 1.92069 A14 1.92097 -0.00002 -0.00009 -0.00008 -0.00017 1.92080 A15 1.90030 0.00001 0.00010 0.00016 0.00025 1.90055 A16 1.92088 -0.00001 -0.00011 -0.00025 -0.00036 1.92052 A17 1.90043 -0.00005 0.00011 -0.00033 -0.00022 1.90022 A18 1.90042 0.00003 0.00012 0.00015 0.00027 1.90069 A19 1.92099 -0.00003 -0.00008 -0.00038 -0.00047 1.92052 A20 1.92097 -0.00003 -0.00009 -0.00005 -0.00015 1.92083 A21 1.90031 0.00003 0.00008 0.00013 0.00021 1.90052 A22 1.92064 -0.00001 -0.00011 0.00003 -0.00007 1.92056 A23 1.90032 -0.00002 0.00011 -0.00016 -0.00005 1.90027 A24 1.90022 0.00005 0.00010 0.00044 0.00054 1.90076 A25 1.91058 0.00002 0.00001 0.00008 0.00008 1.91066 A26 1.91061 -0.00001 -0.00001 0.00001 0.00000 1.91061 A27 1.91075 -0.00001 0.00000 -0.00003 -0.00003 1.91072 A28 1.91070 -0.00001 0.00001 -0.00010 -0.00008 1.91062 A29 1.91085 -0.00002 0.00001 -0.00025 -0.00024 1.91061 A30 1.91031 0.00003 -0.00002 0.00029 0.00027 1.91058 D1 -1.04507 -0.00001 0.00023 -0.00347 -0.00324 -1.04831 D2 -3.13950 0.00000 0.00021 -0.00340 -0.00319 3.14050 D3 1.04963 -0.00003 0.00024 -0.00375 -0.00350 1.04613 D4 1.04895 0.00000 0.00021 -0.00326 -0.00305 1.04590 D5 -1.04548 0.00001 0.00020 -0.00319 -0.00300 -1.04848 D6 -3.13954 -0.00002 0.00023 -0.00354 -0.00331 3.14033 D7 -3.13962 0.00000 0.00021 -0.00329 -0.00308 3.14048 D8 1.04913 0.00001 0.00020 -0.00322 -0.00302 1.04610 D9 -1.04493 -0.00002 0.00023 -0.00357 -0.00334 -1.04827 D10 1.04731 0.00000 0.00004 -0.00008 -0.00004 1.04726 D11 -3.14151 -0.00001 0.00004 -0.00009 -0.00004 -3.14155 D12 -1.04733 0.00001 0.00003 0.00006 0.00009 -1.04724 D13 -3.14150 -0.00001 0.00002 -0.00021 -0.00019 3.14149 D14 -1.04713 -0.00001 0.00002 -0.00021 -0.00019 -1.04732 D15 1.04704 0.00000 0.00001 -0.00007 -0.00005 1.04699 D16 -1.04728 0.00000 0.00002 -0.00006 -0.00003 -1.04731 D17 1.04710 -0.00001 0.00003 -0.00006 -0.00004 1.04706 D18 3.14127 0.00001 0.00001 0.00008 0.00010 3.14137 D19 3.13947 0.00000 -0.00012 -0.00091 -0.00102 3.13844 D20 1.04511 -0.00002 -0.00013 -0.00094 -0.00107 1.04404 D21 -1.04939 0.00000 -0.00013 -0.00076 -0.00089 -1.05029 D22 -1.04972 0.00001 -0.00013 -0.00059 -0.00072 -1.05044 D23 3.13911 0.00000 -0.00014 -0.00063 -0.00077 3.13834 D24 1.04461 0.00002 -0.00015 -0.00045 -0.00059 1.04401 D25 1.04486 -0.00001 -0.00013 -0.00100 -0.00113 1.04373 D26 -1.04950 -0.00002 -0.00014 -0.00103 -0.00118 -1.05067 D27 3.13918 0.00000 -0.00015 -0.00085 -0.00100 3.13819 D28 -1.04743 0.00002 -0.00004 0.00472 0.00468 -1.04275 D29 1.04710 0.00003 -0.00003 0.00464 0.00462 1.05172 D30 3.14152 0.00002 -0.00002 0.00455 0.00453 -3.13713 D31 1.04715 0.00000 -0.00003 0.00424 0.00421 1.05136 D32 -3.14150 0.00000 -0.00002 0.00416 0.00415 -3.13736 D33 -1.04709 -0.00001 -0.00001 0.00407 0.00406 -1.04302 D34 3.14125 0.00001 -0.00003 0.00445 0.00441 -3.13752 D35 -1.04740 0.00001 -0.00002 0.00437 0.00435 -1.04306 D36 1.04701 0.00000 -0.00001 0.00428 0.00427 1.05128 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007586 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-6.002689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339286 -1.570407 0.000596 2 1 0 1.429390 -1.559392 -0.000213 3 1 0 -0.028422 -2.074444 0.894566 4 1 0 -0.029848 -2.075812 -0.892004 5 6 0 0.338726 0.564427 1.232289 6 1 0 1.428822 0.559166 1.223186 7 1 0 -0.029839 1.590365 1.222289 8 1 0 -0.030029 0.043708 2.116221 9 6 0 -1.673196 -0.147761 -0.000461 10 1 0 -2.026317 0.883566 0.002346 11 1 0 -2.025518 -0.660950 -0.895383 12 1 0 -2.026533 -0.666280 0.890978 13 6 0 0.339370 0.563650 -1.232379 14 1 0 1.429441 0.554325 -1.224858 15 1 0 -0.032518 0.044462 -2.115837 16 1 0 -0.025780 1.590747 -1.221321 17 7 0 -0.163921 -0.147571 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090158 1.786371 0.000000 4 H 1.090151 1.786437 1.786571 0.000000 5 C 2.464667 2.686859 2.685608 3.408714 0.000000 6 H 2.686429 2.446424 3.027781 3.680334 1.090148 7 H 3.408705 3.680329 3.679433 4.232149 1.090179 8 H 2.686565 3.029707 2.445201 3.679916 1.090167 9 C 2.464551 3.408628 2.686720 2.685670 2.464694 10 H 3.408529 4.232016 3.679329 3.680172 2.684779 11 H 2.687414 3.680342 3.031547 2.446333 3.408546 12 H 2.684646 3.679031 2.444460 3.025319 2.688044 13 C 2.464636 2.685830 3.408622 2.686808 2.464669 14 H 2.684151 2.442858 3.678009 3.026208 2.688371 15 H 2.687998 3.030740 3.681345 2.448128 3.408539 16 H 3.408703 3.678587 4.232093 3.681320 2.684474 17 N 1.509199 2.128821 2.128726 2.128787 1.509360 6 7 8 9 10 6 H 0.000000 7 H 1.786355 0.000000 8 H 1.786465 1.786411 0.000000 9 C 3.408750 2.686414 2.686448 0.000000 10 H 3.678814 2.444125 3.026383 1.090109 0.000000 11 H 4.231960 3.679088 3.680798 1.090128 1.786462 12 H 3.681244 3.031336 2.447719 1.090125 1.786530 13 C 2.686396 2.686234 3.408800 2.464579 2.687632 14 H 2.448049 3.031733 3.681521 3.408582 3.681942 15 H 3.680966 3.678710 4.232059 2.683950 3.027546 16 H 3.025829 2.443613 3.678660 2.688287 2.449411 17 N 2.128974 2.128949 2.129076 1.509275 2.128795 11 12 13 14 15 11 H 0.000000 12 H 1.786369 0.000000 13 C 2.684382 3.408646 0.000000 14 H 3.677253 4.232067 1.090137 0.000000 15 H 2.441140 3.677252 1.090117 1.786373 0.000000 16 H 3.029080 3.682253 1.090131 1.786575 1.786394 17 N 2.128564 2.128907 1.509259 2.128780 2.128580 16 17 16 H 0.000000 17 N 2.128949 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 -0.460632 -1.239492 -0.727515 2 1 0 -0.007530 -1.255910 -1.718916 3 1 0 -0.150323 -2.117361 -0.160509 4 1 0 -1.547096 -1.215028 -0.813697 5 6 0 1.503747 -0.021339 0.127998 6 1 0 1.942725 -0.047599 -0.869515 7 1 0 1.826047 0.877356 0.654267 8 1 0 1.797952 -0.908494 0.689125 9 6 0 -0.621504 0.036492 1.374864 10 1 0 -0.280314 0.932984 1.892772 11 1 0 -1.706519 0.055010 1.271041 12 1 0 -0.314058 -0.852935 1.925109 13 6 0 -0.421580 1.224372 -0.775280 14 1 0 0.028464 1.186201 -1.767451 15 1 0 -1.508508 1.232391 -0.858214 16 1 0 -0.080881 2.113334 -0.244192 17 7 0 -0.000021 -0.000021 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184168 4.6181958 4.6180106 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 213.1057291472 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.881280 -0.242321 -0.045366 0.403198 Ang= -56.41 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181277558 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018415 -0.000083130 -0.000009372 2 1 -0.000000531 0.000021170 -0.000017717 3 1 -0.000032882 -0.000009589 -0.000003328 4 1 0.000011350 -0.000021445 0.000006953 5 6 -0.000013048 0.000007104 -0.000001691 6 1 0.000038514 -0.000003435 0.000035750 7 1 -0.000007688 -0.000003299 -0.000016897 8 1 0.000015077 -0.000020638 -0.000004159 9 6 -0.000084376 -0.000014513 -0.000024657 10 1 -0.000017082 0.000042628 0.000008378 11 1 0.000005249 -0.000031545 -0.000010987 12 1 -0.000022937 0.000015595 0.000059876 13 6 -0.000015383 -0.000038841 -0.000073750 14 1 0.000026659 0.000034798 0.000015264 15 1 0.000036864 0.000009139 -0.000025530 16 1 -0.000011475 0.000018151 -0.000006714 17 7 0.000053273 0.000077850 0.000068579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084376 RMS 0.000032869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119134 RMS 0.000026900 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= -2.13D-06 DEPred=-6.00D-07 R= 3.54D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9856D-02 Trust test= 3.54D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00231 0.00454 0.04720 Eigenvalues --- 0.04735 0.04748 0.05661 0.05821 0.05821 Eigenvalues --- 0.05822 0.05823 0.05824 0.05831 0.06006 Eigenvalues --- 0.10876 0.14394 0.14502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16496 0.16948 0.28360 Eigenvalues --- 0.28521 0.28827 0.34817 0.36562 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37680 0.38770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.41261956D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53961 0.48143 -0.01291 -0.00813 Iteration 1 RMS(Cart)= 0.00129519 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00002 -0.00003 -0.00001 2.06009 R2 2.06010 0.00001 0.00004 -0.00004 0.00000 2.06010 R3 2.06009 0.00000 0.00004 -0.00006 -0.00001 2.06007 R4 2.85197 0.00009 0.00031 -0.00026 0.00005 2.85202 R5 2.06008 0.00004 0.00001 0.00004 0.00005 2.06013 R6 2.06014 0.00000 0.00000 -0.00001 0.00000 2.06014 R7 2.06012 0.00000 0.00004 -0.00005 -0.00001 2.06011 R8 2.85228 0.00001 0.00020 -0.00025 -0.00005 2.85223 R9 2.06001 0.00005 0.00009 -0.00005 0.00003 2.06004 R10 2.06004 0.00002 0.00010 -0.00011 -0.00001 2.06004 R11 2.06004 0.00005 0.00009 -0.00006 0.00004 2.06007 R12 2.85212 0.00012 0.00025 -0.00012 0.00012 2.85224 R13 2.06006 0.00003 0.00003 -0.00001 0.00002 2.06008 R14 2.06002 0.00000 0.00009 -0.00011 -0.00003 2.06000 R15 2.06005 0.00002 0.00002 0.00001 0.00002 2.06007 R16 2.85209 0.00010 0.00019 -0.00009 0.00010 2.85219 A1 1.92044 0.00003 -0.00003 0.00016 0.00013 1.92057 A2 1.92055 -0.00001 0.00002 -0.00008 -0.00006 1.92049 A3 1.90063 -0.00003 -0.00011 0.00005 -0.00006 1.90057 A4 1.92077 -0.00002 -0.00009 0.00004 -0.00005 1.92072 A5 1.90050 -0.00001 0.00001 -0.00001 0.00000 1.90050 A6 1.90059 0.00004 0.00020 -0.00016 0.00004 1.90063 A7 1.92040 0.00000 0.00012 -0.00012 0.00000 1.92040 A8 1.92059 -0.00002 0.00020 -0.00039 -0.00019 1.92040 A9 1.90066 0.00005 -0.00021 0.00045 0.00023 1.90089 A10 1.92046 0.00002 -0.00001 0.00007 0.00006 1.92053 A11 1.90059 -0.00003 0.00008 -0.00016 -0.00008 1.90051 A12 1.90078 -0.00002 -0.00017 0.00016 -0.00002 1.90076 A13 1.92069 0.00001 -0.00019 0.00033 0.00014 1.92083 A14 1.92080 -0.00002 0.00000 -0.00014 -0.00013 1.92067 A15 1.90055 0.00000 -0.00004 0.00006 0.00002 1.90057 A16 1.92052 0.00001 0.00008 -0.00007 0.00002 1.92054 A17 1.90022 -0.00001 0.00018 -0.00025 -0.00007 1.90015 A18 1.90069 0.00001 -0.00004 0.00007 0.00003 1.90072 A19 1.92052 -0.00002 0.00014 -0.00021 -0.00007 1.92046 A20 1.92083 -0.00001 -0.00001 -0.00012 -0.00013 1.92070 A21 1.90052 0.00000 -0.00002 0.00001 -0.00002 1.90051 A22 1.92056 -0.00002 -0.00005 0.00004 -0.00001 1.92056 A23 1.90027 0.00006 0.00011 0.00010 0.00021 1.90048 A24 1.90076 -0.00001 -0.00017 0.00018 0.00001 1.90077 A25 1.91066 0.00000 -0.00004 0.00002 -0.00002 1.91065 A26 1.91061 0.00000 0.00000 -0.00001 -0.00002 1.91059 A27 1.91072 -0.00001 0.00001 -0.00003 -0.00001 1.91071 A28 1.91062 -0.00001 0.00004 -0.00012 -0.00007 1.91055 A29 1.91061 0.00000 0.00011 -0.00013 -0.00002 1.91059 A30 1.91058 0.00001 -0.00013 0.00027 0.00014 1.91072 D1 -1.04831 -0.00001 0.00157 -0.00160 -0.00003 -1.04834 D2 3.14050 0.00001 0.00154 -0.00146 0.00008 3.14058 D3 1.04613 -0.00001 0.00169 -0.00176 -0.00007 1.04606 D4 1.04590 0.00000 0.00147 -0.00139 0.00009 1.04599 D5 -1.04848 0.00002 0.00144 -0.00124 0.00020 -1.04828 D6 3.14033 0.00000 0.00160 -0.00155 0.00005 3.14038 D7 3.14048 0.00000 0.00149 -0.00144 0.00005 3.14053 D8 1.04610 0.00001 0.00146 -0.00129 0.00016 1.04627 D9 -1.04827 0.00000 0.00161 -0.00160 0.00001 -1.04825 D10 1.04726 -0.00001 0.00004 0.00012 0.00015 1.04741 D11 -3.14155 -0.00001 0.00004 0.00004 0.00008 -3.14147 D12 -1.04724 0.00000 -0.00003 0.00022 0.00019 -1.04705 D13 3.14149 0.00001 0.00010 0.00015 0.00024 -3.14145 D14 -1.04732 0.00000 0.00010 0.00007 0.00017 -1.04715 D15 1.04699 0.00001 0.00003 0.00025 0.00028 1.04727 D16 -1.04731 0.00000 0.00003 0.00023 0.00025 -1.04706 D17 1.04706 0.00000 0.00003 0.00015 0.00018 1.04724 D18 3.14137 0.00001 -0.00004 0.00033 0.00029 -3.14152 D19 3.13844 0.00000 0.00043 0.00194 0.00237 3.14081 D20 1.04404 0.00001 0.00045 0.00200 0.00244 1.04648 D21 -1.05029 0.00000 0.00036 0.00206 0.00242 -1.04786 D22 -1.05044 0.00001 0.00029 0.00222 0.00251 -1.04794 D23 3.13834 0.00002 0.00030 0.00228 0.00258 3.14092 D24 1.04401 0.00001 0.00022 0.00234 0.00256 1.04657 D25 1.04373 0.00002 0.00047 0.00203 0.00250 1.04623 D26 -1.05067 0.00002 0.00049 0.00209 0.00258 -1.04810 D27 3.13819 0.00002 0.00041 0.00215 0.00256 3.14074 D28 -1.04275 -0.00003 -0.00216 -0.00050 -0.00266 -1.04541 D29 1.05172 -0.00002 -0.00213 -0.00057 -0.00270 1.04902 D30 -3.13713 -0.00003 -0.00209 -0.00063 -0.00272 -3.13985 D31 1.05136 -0.00001 -0.00194 -0.00069 -0.00263 1.04873 D32 -3.13736 -0.00001 -0.00191 -0.00076 -0.00267 -3.14003 D33 -1.04302 -0.00002 -0.00187 -0.00082 -0.00269 -1.04571 D34 -3.13752 0.00000 -0.00204 -0.00047 -0.00251 -3.14003 D35 -1.04306 0.00000 -0.00200 -0.00054 -0.00255 -1.04560 D36 1.05128 -0.00001 -0.00196 -0.00060 -0.00256 1.04872 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004497 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-3.774836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339023 -1.570519 0.000189 2 1 0 1.429123 -1.559633 -0.000734 3 1 0 -0.028781 -2.074717 0.894030 4 1 0 -0.030203 -2.075675 -0.892505 5 6 0 0.338931 0.564028 1.232351 6 1 0 1.429054 0.558833 1.223298 7 1 0 -0.029691 1.589947 1.222671 8 1 0 -0.029641 0.043004 2.116172 9 6 0 -1.673282 -0.147518 -0.000231 10 1 0 -2.026261 0.883879 0.000393 11 1 0 -2.025777 -0.662732 -0.893917 12 1 0 -2.026573 -0.663921 0.892476 13 6 0 0.339453 0.563863 -1.232328 14 1 0 1.429542 0.556704 -1.223461 15 1 0 -0.030242 0.043527 -2.116015 16 1 0 -0.027620 1.590299 -1.222328 17 7 0 -0.163941 -0.147570 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090155 0.000000 3 H 1.090159 1.786448 0.000000 4 H 1.090144 1.786390 1.786536 0.000000 5 C 2.464653 2.686811 2.685637 3.408710 0.000000 6 H 2.686690 2.446661 3.028083 3.680582 1.090174 7 H 3.408659 3.680314 3.679371 4.232110 1.090177 8 H 2.686401 3.029476 2.445071 3.679801 1.090161 9 C 2.464610 3.408663 2.686668 2.685824 2.464661 10 H 3.408612 4.232071 3.679919 3.679738 2.685918 11 H 2.686220 3.679475 3.029595 2.445142 3.408489 12 H 2.685915 3.679940 2.445715 3.027325 2.686816 13 C 2.464688 2.685785 3.408680 2.686873 2.464679 14 H 2.685448 2.444165 3.678974 3.028169 2.687099 15 H 2.686973 3.028907 3.680669 2.447037 3.408631 16 H 3.408774 3.679193 4.232175 3.680781 2.685710 17 N 1.509224 2.128797 2.128746 2.128833 1.509334 6 7 8 9 10 6 H 0.000000 7 H 1.786375 0.000000 8 H 1.786364 1.786443 0.000000 9 C 3.408878 2.686199 2.686450 0.000000 10 H 3.679722 2.445156 3.028214 1.090125 0.000000 11 H 4.232101 3.679520 3.680116 1.090125 1.786560 12 H 3.680480 3.029272 2.446407 1.090144 1.786476 13 C 2.686514 2.686287 3.408809 2.464797 2.686747 14 H 2.446760 3.029936 3.680523 3.408774 3.680684 15 H 3.680503 3.679435 4.232187 2.685632 3.028113 16 H 3.027690 2.444999 3.679633 2.687327 2.447170 17 N 2.129142 2.128864 2.129035 1.509341 2.128878 11 12 13 14 15 11 H 0.000000 12 H 1.786394 0.000000 13 C 2.685771 3.408860 0.000000 14 H 3.678975 4.232239 1.090149 0.000000 15 H 2.444276 3.679245 1.090104 1.786330 0.000000 16 H 3.029296 3.680994 1.090143 1.786516 1.786390 17 N 2.128569 2.128999 1.509313 2.128826 2.128769 16 17 16 H 0.000000 17 N 2.129016 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 0.315472 -0.834279 -1.217498 2 1 0 -0.382118 -0.574446 -2.013922 3 1 0 1.337724 -0.625254 -1.533340 4 1 0 0.212130 -1.888437 -0.959653 5 6 0 0.140666 1.463171 -0.342465 6 1 0 -0.554895 1.706515 -1.145869 7 1 0 -0.088989 2.056529 0.542786 8 1 0 1.164590 1.653690 -0.664540 9 6 0 0.958190 -0.350725 1.112179 10 1 0 0.722660 0.257208 1.985859 11 1 0 0.848086 -1.408422 1.352028 12 1 0 1.975956 -0.147289 0.778743 13 6 0 -1.414281 -0.278149 0.447844 14 1 0 -2.097640 -0.023465 -0.362453 15 1 0 -1.504872 -1.336201 0.694109 16 1 0 -1.632735 0.329818 1.325947 17 7 0 -0.000026 -0.000051 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181985 4.6180349 4.6178172 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 213.1018812471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_opt_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.689586 -0.188364 -0.362377 -0.598057 Ang= -92.81 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272608 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073485 -0.000109485 -0.000003722 2 1 0.000000350 0.000037352 0.000004956 3 1 -0.000010693 -0.000002681 -0.000022592 4 1 -0.000007058 0.000001582 0.000007551 5 6 0.000060791 0.000050548 0.000047405 6 1 0.000001188 -0.000003200 -0.000037280 7 1 0.000009605 -0.000009618 0.000035414 8 1 -0.000023088 -0.000000843 -0.000018894 9 6 0.000040744 -0.000039725 -0.000036471 10 1 -0.000047381 0.000023085 -0.000005297 11 1 -0.000053151 0.000019001 -0.000023640 12 1 -0.000008853 -0.000004563 0.000019739 13 6 0.000012213 0.000046730 -0.000037796 14 1 0.000009481 -0.000015612 0.000027138 15 1 -0.000007456 -0.000018762 -0.000056731 16 1 -0.000016157 0.000007726 -0.000003989 17 7 -0.000034022 0.000018468 0.000104210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109485 RMS 0.000035577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087735 RMS 0.000026764 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= 4.95D-06 DEPred=-3.77D-07 R=-1.31D+01 Trust test=-1.31D+01 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00274 0.00383 0.04505 Eigenvalues --- 0.04740 0.04947 0.05632 0.05820 0.05821 Eigenvalues --- 0.05822 0.05822 0.05824 0.05882 0.06010 Eigenvalues --- 0.11784 0.14390 0.14500 0.15861 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16399 0.24039 0.28506 Eigenvalues --- 0.28604 0.29118 0.35477 0.36469 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37342 0.38305 0.39721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.12618281D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52379 0.11326 0.36132 0.00764 -0.00601 Iteration 1 RMS(Cart)= 0.00049001 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00000 0.00003 -0.00002 0.00001 2.06010 R2 2.06010 -0.00001 0.00004 -0.00004 -0.00001 2.06009 R3 2.06007 -0.00001 0.00005 -0.00004 0.00000 2.06008 R4 2.85202 0.00009 0.00026 -0.00005 0.00021 2.85223 R5 2.06013 0.00000 -0.00001 0.00002 0.00001 2.06014 R6 2.06014 -0.00001 0.00001 -0.00002 -0.00001 2.06013 R7 2.06011 -0.00001 0.00004 -0.00004 0.00000 2.06010 R8 2.85223 0.00006 0.00022 -0.00007 0.00015 2.85238 R9 2.06004 0.00004 0.00006 0.00000 0.00006 2.06010 R10 2.06004 0.00003 0.00009 -0.00004 0.00005 2.06008 R11 2.06007 0.00002 0.00006 -0.00003 0.00003 2.06011 R12 2.85224 0.00007 0.00018 -0.00001 0.00017 2.85241 R13 2.06008 0.00001 0.00002 0.00001 0.00003 2.06011 R14 2.06000 0.00006 0.00009 0.00001 0.00010 2.06009 R15 2.06007 0.00001 0.00001 0.00001 0.00003 2.06010 R16 2.85219 0.00007 0.00015 0.00002 0.00017 2.85236 A1 1.92057 0.00002 -0.00007 0.00017 0.00011 1.92067 A2 1.92049 0.00002 0.00006 0.00007 0.00013 1.92062 A3 1.90057 -0.00005 -0.00007 -0.00011 -0.00018 1.90039 A4 1.92072 -0.00001 -0.00003 0.00002 -0.00001 1.92071 A5 1.90050 0.00001 -0.00001 -0.00001 -0.00001 1.90048 A6 1.90063 0.00000 0.00012 -0.00015 -0.00003 1.90060 A7 1.92040 0.00000 0.00011 -0.00006 0.00005 1.92045 A8 1.92040 0.00004 0.00025 -0.00010 0.00015 1.92056 A9 1.90089 -0.00005 -0.00029 0.00008 -0.00021 1.90069 A10 1.92053 -0.00001 -0.00002 0.00000 -0.00002 1.92050 A11 1.90051 0.00006 0.00008 0.00008 0.00017 1.90068 A12 1.90076 -0.00003 -0.00014 0.00000 -0.00014 1.90061 A13 1.92083 -0.00005 -0.00020 0.00003 -0.00017 1.92066 A14 1.92067 -0.00002 0.00008 -0.00014 -0.00006 1.92061 A15 1.90057 0.00004 -0.00005 0.00012 0.00007 1.90064 A16 1.92054 -0.00002 0.00007 -0.00004 0.00004 1.92057 A17 1.90015 0.00006 0.00016 0.00003 0.00019 1.90034 A18 1.90072 -0.00001 -0.00006 0.00000 -0.00006 1.90065 A19 1.92046 0.00001 0.00015 -0.00013 0.00002 1.92048 A20 1.92070 0.00002 0.00006 0.00003 0.00009 1.92080 A21 1.90051 -0.00005 -0.00002 -0.00020 -0.00022 1.90029 A22 1.92056 -0.00001 -0.00002 0.00006 0.00004 1.92060 A23 1.90048 0.00003 -0.00003 0.00009 0.00006 1.90054 A24 1.90077 0.00001 -0.00015 0.00016 0.00000 1.90078 A25 1.91065 -0.00002 -0.00002 -0.00009 -0.00011 1.91054 A26 1.91059 0.00002 0.00001 0.00011 0.00012 1.91071 A27 1.91071 -0.00001 0.00002 -0.00017 -0.00015 1.91056 A28 1.91055 0.00002 0.00007 0.00014 0.00020 1.91075 A29 1.91059 0.00000 0.00009 -0.00014 -0.00005 1.91054 A30 1.91072 -0.00001 -0.00016 0.00014 -0.00002 1.91070 D1 -1.04834 0.00002 0.00117 -0.00026 0.00091 -1.04743 D2 3.14058 -0.00001 0.00110 -0.00045 0.00066 3.14123 D3 1.04606 0.00000 0.00128 -0.00059 0.00069 1.04675 D4 1.04599 0.00002 0.00105 -0.00012 0.00092 1.04691 D5 -1.04828 -0.00001 0.00098 -0.00031 0.00067 -1.04761 D6 3.14038 0.00000 0.00116 -0.00045 0.00071 3.14109 D7 3.14053 0.00002 0.00107 -0.00019 0.00089 3.14142 D8 1.04627 -0.00001 0.00100 -0.00037 0.00063 1.04690 D9 -1.04825 0.00000 0.00119 -0.00052 0.00067 -1.04758 D10 1.04741 -0.00002 -0.00006 0.00009 0.00003 1.04745 D11 -3.14147 0.00001 -0.00002 0.00025 0.00023 -3.14124 D12 -1.04705 0.00001 -0.00012 0.00043 0.00031 -1.04674 D13 -3.14145 -0.00001 -0.00004 0.00011 0.00007 -3.14138 D14 -1.04715 0.00001 -0.00001 0.00028 0.00027 -1.04688 D15 1.04727 0.00001 -0.00011 0.00046 0.00035 1.04762 D16 -1.04706 -0.00001 -0.00011 0.00016 0.00005 -1.04700 D17 1.04724 0.00001 -0.00007 0.00033 0.00026 1.04750 D18 -3.14152 0.00001 -0.00017 0.00050 0.00033 -3.14119 D19 3.14081 0.00000 -0.00075 0.00004 -0.00071 3.14011 D20 1.04648 0.00000 -0.00077 0.00000 -0.00077 1.04571 D21 -1.04786 -0.00001 -0.00082 0.00000 -0.00083 -1.04869 D22 -1.04794 -0.00001 -0.00093 0.00017 -0.00076 -1.04869 D23 3.14092 -0.00001 -0.00094 0.00012 -0.00082 3.14010 D24 1.04657 -0.00001 -0.00100 0.00012 -0.00088 1.04570 D25 1.04623 0.00001 -0.00078 0.00014 -0.00064 1.04560 D26 -1.04810 0.00001 -0.00080 0.00010 -0.00070 -1.04880 D27 3.14074 0.00000 -0.00085 0.00010 -0.00076 3.13999 D28 -1.04541 0.00001 -0.00042 -0.00011 -0.00053 -1.04594 D29 1.04902 -0.00002 -0.00038 -0.00041 -0.00079 1.04823 D30 -3.13985 0.00000 -0.00034 -0.00023 -0.00058 -3.14043 D31 1.04873 0.00000 -0.00026 -0.00034 -0.00060 1.04813 D32 -3.14003 -0.00003 -0.00022 -0.00063 -0.00086 -3.14088 D33 -1.04571 0.00000 -0.00019 -0.00046 -0.00065 -1.04636 D34 -3.14003 0.00001 -0.00040 -0.00012 -0.00052 -3.14055 D35 -1.04560 -0.00002 -0.00036 -0.00041 -0.00077 -1.04637 D36 1.04872 0.00001 -0.00032 -0.00024 -0.00056 1.04816 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.237003D-07 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) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5092 -DE/DX = 0.0001 ! ! 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) 1.5093 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5093 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5093 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0403 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0361 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8946 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0492 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8904 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8981 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0308 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.031 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.913 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 110.038 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.891 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.9054 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0553 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0462 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8947 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0387 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8704 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.9031 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.034 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0482 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8911 -DE/DX = -0.0001 ! ! A22 A(15,13,16) 110.04 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8893 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9063 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4719 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4687 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4753 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4662 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4689 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4762 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0653 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9419 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9348 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9306 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0621 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9307 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9394 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9466 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0606 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0125 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9932 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9916 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9919 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9975 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0041 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.992 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0023 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.996 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9553 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9591 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0381 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0424 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9614 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9642 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9447 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0515 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9514 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.8977 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.1043 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9003 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0878 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9103 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9148 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9105 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9085 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339023 -1.570519 0.000189 2 1 0 1.429123 -1.559633 -0.000734 3 1 0 -0.028781 -2.074717 0.894030 4 1 0 -0.030203 -2.075675 -0.892505 5 6 0 0.338931 0.564028 1.232351 6 1 0 1.429054 0.558833 1.223298 7 1 0 -0.029691 1.589947 1.222671 8 1 0 -0.029641 0.043004 2.116172 9 6 0 -1.673282 -0.147518 -0.000231 10 1 0 -2.026261 0.883879 0.000393 11 1 0 -2.025777 -0.662732 -0.893917 12 1 0 -2.026573 -0.663921 0.892476 13 6 0 0.339453 0.563863 -1.232328 14 1 0 1.429542 0.556704 -1.223461 15 1 0 -0.030242 0.043527 -2.116015 16 1 0 -0.027620 1.590299 -1.222328 17 7 0 -0.163941 -0.147570 -0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090155 0.000000 3 H 1.090159 1.786448 0.000000 4 H 1.090144 1.786390 1.786536 0.000000 5 C 2.464653 2.686811 2.685637 3.408710 0.000000 6 H 2.686690 2.446661 3.028083 3.680582 1.090174 7 H 3.408659 3.680314 3.679371 4.232110 1.090177 8 H 2.686401 3.029476 2.445071 3.679801 1.090161 9 C 2.464610 3.408663 2.686668 2.685824 2.464661 10 H 3.408612 4.232071 3.679919 3.679738 2.685918 11 H 2.686220 3.679475 3.029595 2.445142 3.408489 12 H 2.685915 3.679940 2.445715 3.027325 2.686816 13 C 2.464688 2.685785 3.408680 2.686873 2.464679 14 H 2.685448 2.444165 3.678974 3.028169 2.687099 15 H 2.686973 3.028907 3.680669 2.447037 3.408631 16 H 3.408774 3.679193 4.232175 3.680781 2.685710 17 N 1.509224 2.128797 2.128746 2.128833 1.509334 6 7 8 9 10 6 H 0.000000 7 H 1.786375 0.000000 8 H 1.786364 1.786443 0.000000 9 C 3.408878 2.686199 2.686450 0.000000 10 H 3.679722 2.445156 3.028214 1.090125 0.000000 11 H 4.232101 3.679520 3.680116 1.090125 1.786560 12 H 3.680480 3.029272 2.446407 1.090144 1.786476 13 C 2.686514 2.686287 3.408809 2.464797 2.686747 14 H 2.446760 3.029936 3.680523 3.408774 3.680684 15 H 3.680503 3.679435 4.232187 2.685632 3.028113 16 H 3.027690 2.444999 3.679633 2.687327 2.447170 17 N 2.129142 2.128864 2.129035 1.509341 2.128878 11 12 13 14 15 11 H 0.000000 12 H 1.786394 0.000000 13 C 2.685771 3.408860 0.000000 14 H 3.678975 4.232239 1.090149 0.000000 15 H 2.444276 3.679245 1.090104 1.786330 0.000000 16 H 3.029296 3.680994 1.090143 1.786516 1.786390 17 N 2.128569 2.128999 1.509313 2.128826 2.128769 16 17 16 H 0.000000 17 N 2.129016 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 0.315472 -0.834279 -1.217498 2 1 0 -0.382118 -0.574446 -2.013922 3 1 0 1.337724 -0.625254 -1.533340 4 1 0 0.212130 -1.888437 -0.959653 5 6 0 0.140666 1.463171 -0.342465 6 1 0 -0.554895 1.706515 -1.145869 7 1 0 -0.088989 2.056529 0.542786 8 1 0 1.164590 1.653690 -0.664540 9 6 0 0.958190 -0.350725 1.112179 10 1 0 0.722660 0.257208 1.985859 11 1 0 0.848086 -1.408422 1.352028 12 1 0 1.975956 -0.147289 0.778743 13 6 0 -1.414281 -0.278149 0.447844 14 1 0 -2.097640 -0.023465 -0.362453 15 1 0 -1.504872 -1.336201 0.694109 16 1 0 -1.632735 0.329818 1.325947 17 7 0 -0.000026 -0.000051 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181985 4.6180349 4.6178172 ********************************************************************** 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 -- -14.64881 -10.41434 -10.41433 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19654 -0.92560 -0.92559 -0.92558 -0.80748 Alpha occ. eigenvalues -- -0.69902 -0.69900 -0.69899 -0.62248 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58033 -0.58033 -0.57938 -0.57936 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13300 -0.06859 -0.06663 -0.06662 -0.06660 Alpha virt. eigenvalues -- -0.02631 -0.02628 -0.02628 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00424 -0.00423 -0.00420 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37137 0.44845 0.44846 0.44848 Alpha virt. eigenvalues -- 0.54823 0.54825 0.54827 0.62480 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67850 0.67852 0.67855 0.67975 Alpha virt. eigenvalues -- 0.73004 0.73116 0.73119 0.73122 0.73824 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27497 1.27499 1.27506 1.30285 Alpha virt. eigenvalues -- 1.30287 1.30289 1.58826 1.61884 1.61889 Alpha virt. eigenvalues -- 1.61892 1.63898 1.63898 1.69274 1.69277 Alpha virt. eigenvalues -- 1.69289 1.82226 1.82230 1.82232 1.83663 Alpha virt. eigenvalues -- 1.86864 1.86866 1.86869 1.90599 1.91324 Alpha virt. eigenvalues -- 1.91326 1.91331 1.92373 1.92377 2.10494 Alpha virt. eigenvalues -- 2.10496 2.10497 2.21816 2.21819 2.21822 Alpha virt. eigenvalues -- 2.40722 2.40723 2.44141 2.44144 2.44148 Alpha virt. eigenvalues -- 2.47256 2.47845 2.47852 2.47862 2.66410 Alpha virt. eigenvalues -- 2.66414 2.66419 2.71275 2.71277 2.75287 Alpha virt. eigenvalues -- 2.75291 2.75293 2.95987 3.03754 3.03765 Alpha virt. eigenvalues -- 3.03768 3.20526 3.20528 3.20532 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23337 3.32465 3.32468 3.96342 Alpha virt. eigenvalues -- 4.31138 4.33176 4.33180 4.33181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928672 0.390126 0.390135 0.390129 -0.045939 -0.002985 2 H 0.390126 0.499918 -0.023040 -0.023042 -0.002989 0.003150 3 H 0.390135 -0.023040 0.499918 -0.023035 -0.002994 -0.000390 4 H 0.390129 -0.023042 -0.023035 0.499908 0.003864 0.000010 5 C -0.045939 -0.002989 -0.002994 0.003864 4.928810 0.390113 6 H -0.002985 0.003150 -0.000390 0.000010 0.390113 0.499880 7 H 0.003864 0.000010 0.000011 -0.000192 0.390119 -0.023042 8 H -0.002995 -0.000388 0.003159 0.000010 0.390122 -0.023047 9 C -0.045951 0.003865 -0.002993 -0.002994 -0.045942 0.003862 10 H 0.003864 -0.000192 0.000010 0.000011 -0.002992 0.000011 11 H -0.002995 0.000010 -0.000388 0.003160 0.003866 -0.000193 12 H -0.002989 0.000011 0.003155 -0.000391 -0.002988 0.000010 13 C -0.045945 -0.003002 0.003865 -0.002983 -0.045940 -0.002983 14 H -0.003000 0.003167 0.000011 -0.000389 -0.002987 0.003148 15 H -0.002982 -0.000389 0.000010 0.003148 0.003865 0.000011 16 H 0.003862 0.000011 -0.000192 0.000010 -0.002995 -0.000390 17 N 0.240698 -0.028835 -0.028851 -0.028841 0.240738 -0.028821 7 8 9 10 11 12 1 C 0.003864 -0.002995 -0.045951 0.003864 -0.002995 -0.002989 2 H 0.000010 -0.000388 0.003865 -0.000192 0.000010 0.000011 3 H 0.000011 0.003159 -0.002993 0.000010 -0.000388 0.003155 4 H -0.000192 0.000010 -0.002994 0.000011 0.003160 -0.000391 5 C 0.390119 0.390122 -0.045942 -0.002992 0.003866 -0.002988 6 H -0.023042 -0.023047 0.003862 0.000011 -0.000193 0.000010 7 H 0.499915 -0.023036 -0.002998 0.003159 0.000011 -0.000388 8 H -0.023036 0.499887 -0.002987 -0.000389 0.000011 0.003149 9 C -0.002998 -0.002987 4.928732 0.390134 0.390127 0.390130 10 H 0.003159 -0.000389 0.390134 0.499857 -0.023024 -0.023038 11 H 0.000011 0.000011 0.390127 -0.023024 0.499931 -0.023041 12 H -0.000388 0.003149 0.390130 -0.023038 -0.023041 0.499853 13 C -0.002997 0.003862 -0.045934 -0.002980 -0.003002 0.003862 14 H -0.000388 0.000010 0.003864 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002999 -0.000390 0.003166 0.000011 16 H 0.003159 0.000011 -0.002982 0.003146 -0.000388 0.000010 17 N -0.028838 -0.028831 0.240706 -0.028842 -0.028858 -0.028825 13 14 15 16 17 1 C -0.045945 -0.003000 -0.002982 0.003862 0.240698 2 H -0.003002 0.003167 -0.000389 0.000011 -0.028835 3 H 0.003865 0.000011 0.000010 -0.000192 -0.028851 4 H -0.002983 -0.000389 0.003148 0.000010 -0.028841 5 C -0.045940 -0.002987 0.003865 -0.002995 0.240738 6 H -0.002983 0.003148 0.000011 -0.000390 -0.028821 7 H -0.002997 -0.000388 0.000010 0.003159 -0.028838 8 H 0.003862 0.000010 -0.000192 0.000011 -0.028831 9 C -0.045934 0.003864 -0.002999 -0.002982 0.240706 10 H -0.002980 0.000010 -0.000390 0.003146 -0.028842 11 H -0.003002 0.000011 0.003166 -0.000388 -0.028858 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028825 13 C 4.928724 0.390123 0.390125 0.390129 0.240737 14 H 0.390123 0.499893 -0.023045 -0.023031 -0.028840 15 H 0.390125 -0.023045 0.499900 -0.023037 -0.028845 16 H 0.390129 -0.023031 -0.023037 0.499845 -0.028824 17 N 0.240737 -0.028840 -0.028845 -0.028824 6.780156 Mulliken charges: 1 1 C -0.195570 2 H 0.181611 3 H 0.181610 4 H 0.181616 5 C -0.195730 6 H 0.181656 7 H 0.181622 8 H 0.181643 9 C -0.195640 10 H 0.181647 11 H 0.181596 12 H 0.181661 13 C -0.195661 14 H 0.181635 15 H 0.181633 16 H 0.181656 17 N -0.396985 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349268 5 C 0.349191 9 C 0.349264 13 C 0.349262 17 N -0.396985 Electronic spatial extent (au): = 447.0794 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8379 ZZ= -25.8388 XY= 0.0004 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0000 ZZ= -0.0009 XY= 0.0004 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7152 YYY= 0.9324 ZZZ= -0.1437 XYY= 0.1980 XXY= -0.3485 XXZ= 0.6667 XZZ= 0.5154 YZZ= -0.5791 YYZ= -0.5236 XYZ= 0.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5104 YYYY= -169.5297 ZZZZ= -174.9533 XXXY= 1.8955 XXXZ= -1.3593 YYYX= 1.0164 YYYZ= -1.7637 ZZZX= 2.5591 ZZZY= 3.9024 XXYY= -61.9800 XXZZ= -56.5399 YYZZ= -57.5196 XXYZ= -2.1379 YYXZ= -1.2019 ZZXY= -2.9081 N-N= 2.131018812471D+02 E-N=-9.116645438271D+02 KE= 2.120130635111D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JRH1 11|15-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||JH_NMe4_op t_631Gdp||1,1|C,0.3390231293,-1.570518979,0.0001892495|H,1.4291231913, -1.5596325452,-0.0007339527|H,-0.0287807872,-2.0747168916,0.8940295217 |H,-0.0302032404,-2.0756745286,-0.8925053785|C,0.3389306695,0.56402814 28,1.2323508836|H,1.4290544894,0.5588326381,1.2232981341|H,-0.02969067 75,1.5899473412,1.2226709594|H,-0.0296413799,0.0430040201,2.1161715619 |C,-1.6732818607,-0.1475177035,-0.0002312635|H,-2.0262608109,0.8838788 797,0.0003932718|H,-2.0257766081,-0.6627323694,-0.8939169217|H,-2.0265 728575,-0.6639210228,0.8924762946|C,0.3394525348,0.5638634256,-1.23232 8349|H,1.4295422746,0.5567043554,-1.2234609078|H,-0.0302415487,0.04352 67545,-2.1160152367|H,-0.0276201887,1.5902986686,-1.2223276363|N,-0.16 39409394,-0.1475698658,-0.0000601903||Version=EM64W-G09RevD.01|State=1 -A|HF=-214.1812726|RMSD=7.190e-009|RMSF=3.558e-005|Dipole=0.0000172,0. 0000814,0.0000209|Quadrupole=-0.0003651,-0.0001143,0.0004794,0.000289, -0.0005685,-0.0000544|PG=C01 [X(C4H12N1)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:27:05 2013.