Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. 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 09-May-2019 ****************************************** %chk=H:\Computational lab\Year 2\3rdyearlab\DAY 2+3 mini project\6-31G DP NCH34+ optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NCH34+ optimisation ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.3548 0.05373 -0.00535 C 0.1352 0.74669 -1.2056 H -0.22145 0.24228 -2.07925 H -0.22147 1.75549 -1.20561 H 1.2052 0.74669 -1.20559 C 0.1352 0.74669 1.1949 H -0.22129 1.75555 1.1948 H -0.22163 0.2424 2.06855 H 1.2052 0.7465 1.195 C 0.13518 -1.33221 -0.00535 H -0.22148 -1.8366 0.86831 H -0.22151 -1.83661 -0.87899 H 1.20518 -1.33222 -0.00537 C -1.8248 0.05375 -0.00535 H -2.18146 1.06256 -0.00533 H -2.18148 -0.45064 -0.87901 H -2.18148 -0.45067 0.86829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9989 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0011 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9989 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9989 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9989 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0011 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0011 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9989 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9989 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9889 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0111 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9889 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0111 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9889 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0111 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9889 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9889 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9989 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0011 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9989 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9988 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9989 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0011 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0011 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9989 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9989 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0011 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 59.9989 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 179.9989 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9989 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9989 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0011 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9989 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0011 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354804 0.053728 -0.005348 2 6 0 0.135205 0.746687 -1.205598 3 1 0 -0.221452 0.242276 -2.079249 4 1 0 -0.221465 1.755491 -1.205608 5 1 0 1.205205 0.746691 -1.205589 6 6 0 0.135205 0.746687 1.194902 7 1 0 -0.221290 1.755553 1.194804 8 1 0 -0.221628 0.242400 2.068553 9 1 0 1.205205 0.746505 1.195000 10 6 0 0.135179 -1.332207 -0.005348 11 1 0 -0.221477 -1.836599 0.868313 12 1 0 -0.221510 -1.836611 -0.878990 13 1 0 1.205179 -1.332220 -0.005368 14 6 0 -1.824804 0.053747 -0.005348 15 1 0 -2.181458 1.062557 -0.005329 16 1 0 -2.181476 -0.450635 -0.879009 17 1 0 -2.181477 -0.450669 0.868293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331922 2.628184 2.628166 7 H 2.086720 2.628085 3.606859 2.400412 2.968936 8 H 2.086720 3.331922 4.147802 3.606879 3.606960 9 H 2.086720 2.628264 3.606980 2.969236 2.400589 10 C 1.470000 2.400500 2.628165 3.331921 2.628183 11 H 2.086720 3.331921 3.606917 4.147802 3.606921 12 H 2.086720 2.628183 2.400499 3.606921 2.969112 13 H 2.086720 2.628165 2.969057 3.606917 2.400500 14 C 1.470000 2.400500 2.628183 2.628165 3.331921 15 H 2.086720 2.628183 2.969112 2.400500 3.606921 16 H 2.086720 2.628165 2.400499 2.969058 3.606917 17 H 2.086720 3.331921 3.606921 3.606917 4.147803 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628263 2.628085 0.000000 11 H 2.628164 3.606959 2.400586 2.968934 1.070000 12 H 3.331921 4.147802 3.606979 3.606859 1.070000 13 H 2.628183 3.606878 2.969235 2.400412 1.070000 14 C 2.400500 2.628263 2.628085 3.331921 2.400500 15 H 2.628165 2.400587 2.968935 3.606960 3.331921 16 H 3.331921 3.606979 3.606859 4.147803 2.628183 17 H 2.628183 2.969235 2.400412 3.606878 2.628166 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628183 2.628165 3.331922 0.000000 15 H 3.606921 3.606917 4.147803 1.070000 0.000000 16 H 2.969113 2.400499 3.606921 1.070000 1.747303 17 H 2.400501 2.969058 3.606918 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(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 7 0 0.000000 0.000000 0.000000 2 6 0 0.835062 -0.178089 -1.196602 3 1 0 0.234881 -0.048477 -2.072892 4 1 0 1.622379 0.546493 -1.193161 5 1 0 1.255759 -1.161914 -1.194750 6 6 0 0.824541 -0.178092 1.203875 7 1 0 1.611985 0.546354 1.207229 8 1 0 0.216747 -0.048271 2.074871 9 1 0 1.245067 -1.161989 1.205815 10 6 0 -1.081657 -0.995437 -0.004742 11 1 0 -1.689479 -0.865820 0.866265 12 1 0 -1.681845 -0.865793 -0.881022 13 1 0 -0.660975 -1.979268 -0.002919 14 6 0 -0.577946 1.351618 -0.002532 15 1 0 0.209383 2.076188 0.000939 16 1 0 -1.178107 1.481256 -0.878831 17 1 0 -1.185795 1.481242 0.868454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374621916 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.174446673 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01825 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04653 0.29301 0.29302 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30451 1.30451 1.30451 1.31206 Alpha virt. eigenvalues -- 1.31206 1.31206 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72187 1.72187 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91143 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722930 0.253287 -0.029898 -0.029896 -0.029899 0.253286 2 C 0.253287 4.926758 0.394205 0.394205 0.394205 -0.051615 3 H -0.029898 0.394205 0.498114 -0.023457 -0.023459 0.004622 4 H -0.029896 0.394205 -0.023457 0.498111 -0.023457 -0.003627 5 H -0.029899 0.394205 -0.023459 -0.023457 0.498114 -0.003625 6 C 0.253286 -0.051615 0.004622 -0.003627 -0.003625 4.926759 7 H -0.029896 -0.003626 0.000028 0.003419 -0.000496 0.394205 8 H -0.029898 0.004622 -0.000246 0.000028 0.000027 0.394206 9 H -0.029898 -0.003626 0.000027 -0.000496 0.003418 0.394205 10 C 0.253273 -0.051612 -0.003626 0.004622 -0.003626 -0.051614 11 H -0.029898 0.004622 0.000027 -0.000246 0.000027 -0.003625 12 H -0.029898 -0.003627 0.003419 0.000027 -0.000496 0.004622 13 H -0.029896 -0.003626 -0.000496 0.000028 0.003419 -0.003627 14 C 0.253284 -0.051614 -0.003626 -0.003626 0.004622 -0.051614 15 H -0.029898 -0.003627 -0.000496 0.003419 0.000027 -0.003625 16 H -0.029898 -0.003626 0.003419 -0.000496 0.000027 0.004622 17 H -0.029897 0.004622 0.000027 0.000028 -0.000246 -0.003627 7 8 9 10 11 12 1 N -0.029896 -0.029898 -0.029898 0.253273 -0.029898 -0.029898 2 C -0.003626 0.004622 -0.003626 -0.051612 0.004622 -0.003627 3 H 0.000028 -0.000246 0.000027 -0.003626 0.000027 0.003419 4 H 0.003419 0.000028 -0.000496 0.004622 -0.000246 0.000027 5 H -0.000496 0.000027 0.003418 -0.003626 0.000027 -0.000496 6 C 0.394205 0.394206 0.394205 -0.051614 -0.003625 0.004622 7 H 0.498112 -0.023458 -0.023457 0.004622 0.000027 -0.000246 8 H -0.023458 0.498114 -0.023459 -0.003626 0.003418 0.000027 9 H -0.023457 -0.023459 0.498114 -0.003626 -0.000496 0.000028 10 C 0.004622 -0.003626 -0.003626 4.926727 0.394207 0.394207 11 H 0.000027 0.003418 -0.000496 0.394207 0.498123 -0.023460 12 H -0.000246 0.000027 0.000028 0.394207 -0.023460 0.498123 13 H 0.000028 -0.000496 0.003419 0.394207 -0.023459 -0.023459 14 C -0.003627 -0.003626 0.004622 -0.051613 -0.003626 -0.003626 15 H 0.003418 -0.000496 0.000027 0.004622 0.000027 0.000027 16 H 0.000027 0.000028 -0.000246 -0.003627 -0.000496 0.003419 17 H -0.000496 0.003419 0.000027 -0.003626 0.003419 -0.000496 13 14 15 16 17 1 N -0.029896 0.253284 -0.029898 -0.029898 -0.029897 2 C -0.003626 -0.051614 -0.003627 -0.003626 0.004622 3 H -0.000496 -0.003626 -0.000496 0.003419 0.000027 4 H 0.000028 -0.003626 0.003419 -0.000496 0.000028 5 H 0.003419 0.004622 0.000027 0.000027 -0.000246 6 C -0.003627 -0.051614 -0.003625 0.004622 -0.003627 7 H 0.000028 -0.003627 0.003418 0.000027 -0.000496 8 H -0.000496 -0.003626 -0.000496 0.000028 0.003419 9 H 0.003419 0.004622 0.000027 -0.000246 0.000027 10 C 0.394207 -0.051613 0.004622 -0.003627 -0.003626 11 H -0.023459 -0.003626 0.000027 -0.000496 0.003419 12 H -0.023459 -0.003626 0.000027 0.003419 -0.000496 13 H 0.498122 0.004622 -0.000246 0.000027 0.000027 14 C 0.004622 4.926748 0.394205 0.394206 0.394206 15 H -0.000246 0.394205 0.498117 -0.023459 -0.023459 16 H 0.000027 0.394206 -0.023459 0.498115 -0.023458 17 H 0.000027 0.394206 -0.023459 -0.023458 0.498115 Mulliken charges: 1 1 N -0.377291 2 C -0.199929 3 H 0.181416 4 H 0.181415 5 H 0.181416 6 C -0.199928 7 H 0.181415 8 H 0.181416 9 H 0.181416 10 C -0.199890 11 H 0.181408 12 H 0.181408 13 H 0.181406 14 C -0.199917 15 H 0.181412 16 H 0.181414 17 H 0.181413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377291 2 C 0.344318 6 C 0.344318 10 C 0.344332 14 C 0.344323 Electronic spatial extent (au): = 429.7057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9621 ZZ= -25.9620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1352 YYY= 0.6314 ZZZ= 0.0135 XYY= -0.8908 XXY= -0.4111 XXZ= -0.0097 XZZ= 1.0262 YZZ= -0.2201 YYZ= -0.0038 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5311 YYYY= -163.4590 ZZZZ= -164.1870 XXXY= 3.3930 XXXZ= -0.0659 YYYX= -1.5767 YYYZ= -0.0075 ZZZX= 0.0338 ZZZY= -0.0233 XXYY= -52.8967 XXZZ= -52.1686 YYZZ= -60.2409 XXYZ= 0.0308 YYXZ= 0.0321 ZZXY= -1.8166 N-N= 2.181374621916D+02 E-N=-9.219252795473D+02 KE= 2.126139601250D+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 7 0.000009112 -0.000039375 0.000001517 2 6 0.003380664 0.004789998 -0.008286996 3 1 -0.004955622 -0.007008802 -0.011928326 4 1 -0.004954914 0.013836758 0.000100295 5 1 0.014697169 -0.000058242 0.000103842 6 6 0.003380384 0.004789175 0.008286214 7 1 -0.004953562 0.013837882 -0.000101268 8 1 -0.004957463 -0.007007723 0.011928112 9 1 0.014697115 -0.000059838 -0.000102936 10 6 0.003387308 -0.009567292 0.000000467 11 1 -0.004958656 -0.006819507 0.012033969 12 1 -0.004958972 -0.006819865 -0.012033809 13 1 0.014691652 0.000126182 -0.000000537 14 6 -0.010153525 0.000001519 -0.000000677 15 1 -0.004782735 0.013897921 0.000000468 16 1 -0.004784142 -0.006949100 -0.012034402 17 1 -0.004783813 -0.006949690 0.012034067 ------------------------------------------------------------------- Cartesian Forces: Max 0.014697169 RMS 0.007674655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024510797 RMS 0.007803376 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32039361D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585220 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02451 0.00000 0.06614 0.06614 2.84403 R2 2.77790 0.02451 0.00000 0.06613 0.06613 2.84403 R3 2.77790 0.02448 0.00000 0.06606 0.06606 2.84395 R4 2.77790 0.02450 0.00000 0.06612 0.06612 2.84402 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R8 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R9 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R12 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R13 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A3 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A4 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A5 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A7 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90991 A8 1.91063 -0.00012 0.00000 -0.00066 -0.00067 1.90997 A9 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A10 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A11 1.91063 0.00012 0.00000 0.00070 0.00070 1.91133 A12 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A13 1.91063 -0.00012 0.00000 -0.00067 -0.00067 1.90997 A14 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90991 A15 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90994 A16 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A17 1.91063 0.00012 0.00000 0.00069 0.00069 1.91132 A18 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A19 1.91063 -0.00013 0.00000 -0.00076 -0.00076 1.90987 A20 1.91063 -0.00013 0.00000 -0.00076 -0.00076 1.90988 A21 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A22 1.91063 0.00013 0.00000 0.00074 0.00074 1.91137 A23 1.91063 0.00013 0.00000 0.00075 0.00075 1.91138 A24 1.91063 0.00013 0.00000 0.00075 0.00075 1.91138 A25 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90991 A26 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90993 A27 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A28 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A29 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A30 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D3 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D4 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D5 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D6 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D7 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D8 1.04718 0.00000 0.00000 -0.00004 -0.00004 1.04714 D9 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D10 1.04700 0.00000 0.00000 0.00003 0.00003 1.04704 D11 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 D12 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D13 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D14 -1.04739 0.00000 0.00000 0.00006 0.00006 -1.04733 D15 1.04700 0.00000 0.00000 0.00005 0.00005 1.04705 D16 -1.04739 0.00000 0.00000 0.00007 0.00007 -1.04733 D17 1.04700 0.00000 0.00000 0.00006 0.00006 1.04707 D18 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D19 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D20 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D21 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D22 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D23 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D24 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D25 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D26 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D28 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D29 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D30 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D31 1.04718 0.00000 0.00000 -0.00002 -0.00002 1.04716 D32 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D33 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D36 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.024511 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084261 0.001800 NO RMS Displacement 0.035845 0.001200 NO Predicted change in Energy=-6.832597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354788 0.053703 -0.005348 2 6 0 0.146870 0.763172 -1.234173 3 1 0 -0.216867 0.248715 -2.123838 4 1 0 -0.216895 1.790866 -1.233558 5 1 0 1.237045 0.762815 -1.233510 6 6 0 0.146867 0.763174 1.223476 7 1 0 -0.216747 1.790922 1.222763 8 1 0 -0.217029 0.248827 2.113140 9 1 0 1.237041 0.762655 1.222911 10 6 0 0.146837 -1.365192 -0.005346 11 1 0 -0.216945 -1.878403 0.885017 12 1 0 -0.216978 -1.878418 -0.895688 13 1 0 1.237003 -1.364426 -0.005368 14 6 0 -1.859777 0.053735 -0.005350 15 1 0 -2.222399 1.081834 -0.005327 16 1 0 -2.222451 -0.460280 -0.895706 17 1 0 -2.222450 -0.460318 0.884985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504998 0.000000 3 H 2.131913 1.090172 0.000000 4 H 2.131958 1.090174 1.780682 0.000000 5 H 2.131937 1.090175 1.780686 1.780683 0.000000 6 C 1.504996 2.457649 3.406095 2.688027 2.687987 7 H 2.131957 2.687940 3.684853 2.456321 3.033776 8 H 2.131910 3.406095 4.236978 3.684870 3.684913 9 H 2.131936 2.688073 3.684931 3.034038 2.456421 10 C 1.504956 2.457631 2.687933 3.406098 2.688002 11 H 2.131850 3.406061 3.684812 4.236967 3.684871 12 H 2.131851 2.687928 2.456227 3.684807 3.033878 13 H 2.131875 2.687941 3.033790 3.684853 2.456316 14 C 1.504989 2.457629 2.687966 2.687969 3.406095 15 H 2.131906 2.687945 3.033865 2.456282 3.684829 16 H 2.131920 2.687951 2.456288 3.033819 3.684860 17 H 2.131917 3.406089 3.684848 3.684874 4.237002 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.090172 1.780682 0.000000 9 H 1.090175 1.780683 1.780687 0.000000 10 C 2.457630 3.406098 2.688018 2.687916 0.000000 11 H 2.687907 3.684836 2.456296 3.033716 1.090170 12 H 3.406060 4.236967 3.684863 3.684820 1.090170 13 H 2.687962 3.684823 3.033953 2.456246 1.090166 14 C 2.457628 2.688053 2.687876 3.406094 2.457611 15 H 2.687922 2.456349 3.033696 3.684857 3.406056 16 H 3.406089 3.684925 3.684794 4.237003 2.687960 17 H 2.687968 3.033978 2.456209 3.684825 2.687938 11 12 13 14 15 11 H 0.000000 12 H 1.780705 0.000000 13 H 1.780708 1.780707 0.000000 14 C 2.687900 2.687882 3.406058 0.000000 15 H 3.684774 3.684773 4.236939 1.090175 0.000000 16 H 3.033826 2.456225 3.684835 1.090174 1.780699 17 H 2.456220 3.033764 3.684828 1.090173 1.780699 16 17 16 H 0.000000 17 H 1.780691 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 7 0 0.000000 0.000005 -0.000022 2 6 0 1.256241 -0.812879 0.161524 3 1 0 2.124872 -0.161725 0.061757 4 1 0 1.262177 -1.279426 1.146805 5 1 0 1.289880 -1.585137 -0.607220 6 6 0 -1.199814 -0.898073 0.137520 7 1 0 -1.192544 -1.364720 1.122746 8 1 0 -2.109361 -0.308565 0.020560 9 1 0 -1.164950 -1.670174 -0.631326 10 6 0 -0.009066 0.644551 -1.359937 11 1 0 -0.919289 1.233153 -1.476178 12 1 0 0.860259 1.294916 -1.458771 13 1 0 0.025276 -0.128469 -2.127872 14 6 0 -0.047360 1.066402 1.060895 15 1 0 -0.040788 0.598780 2.045663 16 1 0 0.822002 1.716516 0.960698 17 1 0 -0.957534 1.654813 0.943276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312713 4.6312281 4.6311822 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 213.3560119889 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\Computational lab\Year 2\3rdyearlab\DAY 2+3 mini project\6-31G DP NCH34+ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.591430 -0.408214 0.580881 0.382294 Ang=-107.48 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181101739 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 7 -0.000009389 0.000031695 0.000007025 2 6 0.001604655 0.002256928 -0.003915097 3 1 -0.000660846 -0.000936822 0.000627221 4 1 -0.000662188 -0.000075542 0.001126241 5 1 0.000148576 -0.000650116 0.001122840 6 6 0.001604084 0.002257540 0.003919797 7 1 -0.000664187 -0.000081486 -0.001128475 8 1 -0.000661375 -0.000933347 -0.000626923 9 1 0.000144604 -0.000651349 -0.001126867 10 6 0.001591888 -0.004523150 -0.000000282 11 1 -0.000658098 0.001003896 0.000495391 12 1 -0.000657363 0.001003838 -0.000495521 13 1 0.000153342 0.001294915 -0.000000102 14 6 -0.004798439 0.000004100 -0.000006981 15 1 0.001170671 0.000569339 -0.000000329 16 1 0.001175892 -0.000283756 -0.000494668 17 1 0.001178173 -0.000286683 0.000496729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798439 RMS 0.001485257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347596 RMS 0.000778456 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= -6.66D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6071D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06072 0.06072 0.06072 Eigenvalues --- 0.06072 0.06072 0.06072 0.06072 0.06072 Eigenvalues --- 0.14614 0.14614 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35345 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38475 RFO step: Lambda=-2.92463496D-04 EMin= 7.65814473D-03 Quartic linear search produced a step of 0.03638. Iteration 1 RMS(Cart)= 0.00520443 RMS(Int)= 0.00004432 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00127 0.00241 0.00284 0.00524 2.84928 R2 2.84403 0.00127 0.00241 0.00282 0.00523 2.84926 R3 2.84395 0.00129 0.00240 0.00290 0.00530 2.84926 R4 2.84402 0.00127 0.00241 0.00284 0.00525 2.84926 R5 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R6 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R7 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R8 2.06013 0.00015 0.00139 -0.00009 0.00130 2.06143 R9 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R10 2.06013 0.00015 0.00139 -0.00009 0.00130 2.06143 R11 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R12 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R13 2.06012 0.00015 0.00139 -0.00006 0.00132 2.06144 R14 2.06013 0.00015 0.00139 -0.00008 0.00130 2.06144 R15 2.06013 0.00015 0.00139 -0.00008 0.00130 2.06143 R16 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A2 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A3 1.91062 0.00000 0.00000 0.00002 0.00002 1.91063 A4 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A5 1.91062 0.00000 0.00000 0.00003 0.00003 1.91064 A6 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A7 1.90991 -0.00134 -0.00003 -0.00865 -0.00872 1.90119 A8 1.90997 -0.00134 -0.00002 -0.00867 -0.00873 1.90123 A9 1.90994 -0.00134 -0.00003 -0.00864 -0.00870 1.90124 A10 1.91133 0.00134 0.00003 0.00865 0.00863 1.91996 A11 1.91133 0.00134 0.00003 0.00863 0.00861 1.91994 A12 1.91133 0.00134 0.00003 0.00865 0.00863 1.91996 A13 1.90997 -0.00135 -0.00002 -0.00871 -0.00878 1.90119 A14 1.90991 -0.00133 -0.00003 -0.00861 -0.00867 1.90123 A15 1.90994 -0.00134 -0.00003 -0.00868 -0.00874 1.90119 A16 1.91133 0.00134 0.00003 0.00864 0.00863 1.91995 A17 1.91132 0.00134 0.00003 0.00866 0.00865 1.91997 A18 1.91134 0.00134 0.00003 0.00865 0.00864 1.91997 A19 1.90987 -0.00133 -0.00003 -0.00858 -0.00865 1.90123 A20 1.90988 -0.00133 -0.00003 -0.00858 -0.00865 1.90123 A21 1.90991 -0.00134 -0.00003 -0.00866 -0.00872 1.90119 A22 1.91137 0.00133 0.00003 0.00860 0.00858 1.91995 A23 1.91138 0.00133 0.00003 0.00859 0.00858 1.91996 A24 1.91138 0.00133 0.00003 0.00859 0.00857 1.91995 A25 1.90991 -0.00133 -0.00003 -0.00859 -0.00866 1.90125 A26 1.90993 -0.00134 -0.00003 -0.00865 -0.00872 1.90121 A27 1.90992 -0.00135 -0.00003 -0.00870 -0.00877 1.90115 A28 1.91135 0.00133 0.00003 0.00863 0.00861 1.91997 A29 1.91135 0.00134 0.00003 0.00863 0.00862 1.91997 A30 1.91134 0.00134 0.00003 0.00865 0.00863 1.91997 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 1.04715 0.00000 0.00000 0.00004 0.00004 1.04719 D5 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D6 -1.04724 0.00000 0.00000 0.00005 0.00005 -1.04719 D7 -1.04725 0.00000 0.00000 0.00005 0.00005 -1.04720 D8 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D9 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D10 1.04704 0.00000 0.00000 0.00005 0.00005 1.04709 D11 3.14143 0.00000 0.00000 0.00004 0.00004 3.14147 D12 -1.04737 0.00000 0.00000 0.00007 0.00007 -1.04730 D13 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14146 D14 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 D15 1.04705 0.00000 0.00000 0.00001 0.00002 1.04707 D16 -1.04733 0.00000 0.00000 0.00000 0.00001 -1.04732 D17 1.04707 0.00000 0.00000 0.00000 0.00000 1.04707 D18 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D19 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D20 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D21 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D22 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D23 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D24 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D25 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04724 D26 1.04717 0.00000 0.00000 0.00001 0.00001 1.04717 D27 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14156 D28 -1.04721 0.00000 0.00000 -0.00006 -0.00006 -1.04727 D29 1.04719 0.00000 0.00000 -0.00004 -0.00004 1.04715 D30 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14152 D31 1.04716 0.00000 0.00000 -0.00003 -0.00003 1.04713 D32 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D33 -1.04723 0.00000 0.00000 -0.00003 -0.00003 -1.04726 D34 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D35 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D36 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.013050 0.001800 NO RMS Displacement 0.005232 0.001200 NO Predicted change in Energy=-1.527472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354813 0.053735 -0.005336 2 6 0 0.147810 0.764479 -1.236428 3 1 0 -0.220650 0.243388 -2.121128 4 1 0 -0.220616 1.791212 -1.227571 5 1 0 1.238629 0.759317 -1.227544 6 6 0 0.147788 0.764488 1.225749 7 1 0 -0.220542 1.791247 1.216763 8 1 0 -0.220780 0.243523 2.110474 9 1 0 1.238603 0.759209 1.216895 10 6 0 0.147753 -1.367805 -0.005345 11 1 0 -0.220677 -1.873464 0.888275 12 1 0 -0.220707 -1.873464 -0.898953 13 1 0 1.238571 -1.357520 -0.005368 14 6 0 -1.862578 0.053765 -0.005356 15 1 0 -2.216511 1.085617 -0.005295 16 1 0 -2.216486 -0.462123 -0.898995 17 1 0 -2.216457 -0.462224 0.888240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507772 0.000000 3 H 2.128507 1.090868 0.000000 4 H 2.128542 1.090869 1.787234 0.000000 5 H 2.128543 1.090868 1.787225 1.787233 0.000000 6 C 1.507763 2.462177 3.407180 2.684894 2.684884 7 H 2.128498 2.684788 3.679319 2.444334 3.027985 8 H 2.128530 3.407200 4.231602 3.679386 3.679440 9 H 2.128501 2.684894 3.679387 3.028161 2.444439 10 C 1.507762 2.462154 2.684809 3.407186 2.684852 11 H 2.128527 3.407182 3.679344 4.231625 3.679375 12 H 2.128527 2.684853 2.444335 3.679380 3.028064 13 H 2.128501 2.684800 3.027982 3.679337 2.444323 14 C 1.507765 2.462176 2.684842 2.684878 3.407203 15 H 2.128544 2.684926 3.028128 2.444466 3.679450 16 H 2.128512 2.684829 2.444323 3.028032 3.679359 17 H 2.128476 3.407165 3.679325 3.679404 4.231587 6 7 8 9 10 6 C 0.000000 7 H 1.090863 0.000000 8 H 1.090865 1.787223 0.000000 9 H 1.090863 1.787234 1.787236 0.000000 10 C 2.462166 3.407168 2.684936 2.684774 0.000000 11 H 2.684855 3.679403 2.444464 3.027946 1.090866 12 H 3.407189 4.231590 3.679441 3.679316 1.090866 13 H 2.684842 3.679314 3.028174 2.444273 1.090867 14 C 2.462178 2.684903 2.684818 3.407179 2.462172 15 H 2.684865 2.444428 3.027961 3.679415 3.407201 16 H 3.407184 3.679388 3.679359 4.231581 2.684865 17 H 2.684845 3.028157 2.444312 3.679314 2.684783 11 12 13 14 15 11 H 0.000000 12 H 1.787228 0.000000 13 H 1.787233 1.787228 0.000000 14 C 2.684888 2.684858 3.407177 0.000000 15 H 3.679400 3.679405 4.231609 1.090866 0.000000 16 H 3.028114 2.444385 3.679365 1.090862 1.787232 17 H 2.444327 3.027982 3.679309 1.090867 1.787238 16 17 16 H 0.000000 17 H 1.787235 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 7 0 -0.000012 0.000000 0.000002 2 6 0 1.134797 0.202208 0.971956 3 1 0 1.707933 1.079628 0.669234 4 1 0 0.722812 0.351976 1.970872 5 1 0 1.772794 -0.682560 0.960193 6 6 0 -0.800899 -1.210795 0.407316 7 1 0 -1.198805 -1.050867 1.410348 8 1 0 -1.618914 -1.348759 -0.301065 9 1 0 -0.148939 -2.085362 0.399506 10 6 0 0.556313 -0.208315 -1.385803 11 1 0 -0.271408 -0.353620 -2.081326 12 1 0 1.133634 0.672076 -1.671462 13 1 0 1.198492 -1.090114 -1.380489 14 6 0 -0.890213 1.216903 0.006535 15 1 0 -1.287661 1.359312 1.012389 16 1 0 -0.302409 2.086987 -0.289135 17 1 0 -1.707438 1.061302 -0.699100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248273 4.6248129 4.6247791 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 213.2111171481 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\Computational lab\Year 2\3rdyearlab\DAY 2+3 mini project\6-31G DP NCH34+ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.892502 0.322429 0.219641 -0.226357 Ang= 53.62 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181263580 A.U. after 7 cycles NFock= 7 Conv=0.10D-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 7 -0.000007680 0.000000294 -0.000022677 2 6 0.000461780 0.000654569 -0.001133101 3 1 0.000139843 0.000195997 0.000389872 4 1 0.000140731 -0.000436136 0.000024536 5 1 -0.000456014 -0.000009426 0.000024779 6 6 0.000461010 0.000652188 0.001139090 7 1 0.000140106 -0.000429390 -0.000019710 8 1 0.000140758 0.000195196 -0.000389144 9 1 -0.000451484 -0.000010624 -0.000017783 10 6 0.000466325 -0.001311574 0.000001457 11 1 0.000139593 0.000238217 -0.000362834 12 1 0.000137952 0.000238336 0.000363527 13 1 -0.000457403 0.000023119 0.000002226 14 6 -0.001379669 -0.000000381 0.000003042 15 1 0.000180277 -0.000418644 -0.000001191 16 1 0.000175658 0.000208099 0.000362568 17 1 0.000168218 0.000210159 -0.000364656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379669 RMS 0.000447093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870549 RMS 0.000258117 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= -1.62D-04 DEPred=-1.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3186D-01 Trust test= 1.06D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06162 0.06162 Eigenvalues --- 0.14447 0.14614 0.14616 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.34088 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.47949618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06011 -0.06011 Iteration 1 RMS(Cart)= 0.00086752 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00085 0.00032 0.00265 0.00296 2.85224 R2 2.84926 0.00087 0.00031 0.00270 0.00302 2.85227 R3 2.84926 0.00086 0.00032 0.00267 0.00299 2.85225 R4 2.84926 0.00086 0.00032 0.00266 0.00297 2.85224 R5 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R6 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R7 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R8 2.06143 -0.00045 0.00008 -0.00120 -0.00112 2.06031 R9 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R10 2.06143 -0.00045 0.00008 -0.00120 -0.00112 2.06031 R11 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R12 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R14 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R15 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R16 2.06144 -0.00045 0.00008 -0.00120 -0.00112 2.06031 A1 1.91064 0.00000 0.00000 0.00001 0.00002 1.91065 A2 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A3 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A4 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A5 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A6 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A7 1.90119 -0.00004 -0.00052 -0.00017 -0.00069 1.90049 A8 1.90123 -0.00003 -0.00053 -0.00016 -0.00069 1.90054 A9 1.90124 -0.00003 -0.00052 -0.00013 -0.00065 1.90058 A10 1.91996 0.00003 0.00052 0.00015 0.00067 1.92063 A11 1.91994 0.00003 0.00052 0.00017 0.00068 1.92063 A12 1.91996 0.00003 0.00052 0.00013 0.00064 1.92060 A13 1.90119 -0.00003 -0.00053 -0.00011 -0.00064 1.90055 A14 1.90123 -0.00004 -0.00052 -0.00017 -0.00070 1.90053 A15 1.90119 -0.00003 -0.00053 -0.00010 -0.00063 1.90057 A16 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 A17 1.91997 0.00003 0.00052 0.00012 0.00063 1.92061 A18 1.91997 0.00003 0.00052 0.00011 0.00063 1.92060 A19 1.90123 -0.00003 -0.00052 -0.00017 -0.00069 1.90054 A20 1.90123 -0.00004 -0.00052 -0.00016 -0.00069 1.90054 A21 1.90119 -0.00003 -0.00052 -0.00011 -0.00064 1.90056 A22 1.91995 0.00003 0.00052 0.00015 0.00067 1.92062 A23 1.91996 0.00003 0.00052 0.00012 0.00064 1.92060 A24 1.91995 0.00003 0.00052 0.00015 0.00067 1.92062 A25 1.90125 -0.00004 -0.00052 -0.00020 -0.00072 1.90053 A26 1.90121 -0.00003 -0.00052 -0.00015 -0.00067 1.90053 A27 1.90115 -0.00002 -0.00053 -0.00006 -0.00059 1.90057 A28 1.91997 0.00003 0.00052 0.00014 0.00066 1.92062 A29 1.91997 0.00003 0.00052 0.00013 0.00065 1.92062 A30 1.91997 0.00003 0.00052 0.00012 0.00064 1.92061 D1 3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14147 D2 -1.04722 0.00000 0.00000 -0.00011 -0.00011 -1.04733 D3 1.04720 0.00000 0.00000 -0.00013 -0.00013 1.04707 D4 1.04719 0.00000 0.00000 -0.00010 -0.00010 1.04709 D5 3.14158 0.00000 0.00000 -0.00011 -0.00011 3.14147 D6 -1.04719 0.00000 0.00000 -0.00013 -0.00013 -1.04732 D7 -1.04720 0.00000 0.00000 -0.00012 -0.00011 -1.04731 D8 1.04719 0.00000 0.00000 -0.00013 -0.00012 1.04707 D9 -3.14158 0.00000 0.00000 -0.00014 -0.00014 3.14147 D10 1.04709 0.00000 0.00000 0.00006 0.00006 1.04715 D11 3.14147 0.00000 0.00000 0.00006 0.00007 3.14154 D12 -1.04730 0.00000 0.00000 0.00004 0.00004 -1.04726 D13 3.14146 0.00000 0.00000 0.00010 0.00010 3.14156 D14 -1.04734 0.00000 0.00000 0.00011 0.00011 -1.04724 D15 1.04707 0.00000 0.00000 0.00008 0.00008 1.04715 D16 -1.04732 0.00000 0.00000 0.00008 0.00008 -1.04724 D17 1.04707 0.00000 0.00000 0.00009 0.00009 1.04715 D18 3.14148 0.00000 0.00000 0.00006 0.00006 3.14154 D19 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D20 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D21 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D22 1.04718 0.00000 0.00000 -0.00005 -0.00005 1.04713 D23 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14153 D24 -1.04722 0.00000 0.00000 -0.00004 -0.00003 -1.04725 D25 -1.04724 0.00000 0.00000 -0.00002 -0.00002 -1.04726 D26 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D27 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D28 -1.04727 0.00000 0.00000 0.00010 0.00010 -1.04718 D29 1.04715 0.00000 0.00000 0.00007 0.00006 1.04721 D30 3.14152 0.00000 0.00000 0.00009 0.00009 -3.14158 D31 1.04713 0.00000 0.00000 0.00010 0.00010 1.04723 D32 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D33 -1.04726 0.00000 0.00000 0.00009 0.00009 -1.04717 D34 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D35 -1.04723 0.00000 0.00000 0.00003 0.00003 -1.04720 D36 1.04715 0.00000 0.00000 0.00005 0.00005 1.04719 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.002948 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-8.475749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354800 0.053731 -0.005358 2 6 0 0.148319 0.765234 -1.237731 3 1 0 -0.220215 0.243878 -2.121501 4 1 0 -0.220359 1.791229 -1.228263 5 1 0 1.238530 0.759845 -1.228187 6 6 0 0.148336 0.765210 1.227044 7 1 0 -0.220178 1.791266 1.217521 8 1 0 -0.220319 0.243965 2.110825 9 1 0 1.238549 0.759640 1.217573 10 6 0 0.148279 -1.369306 -0.005339 11 1 0 -0.220283 -1.874027 0.888026 12 1 0 -0.220365 -1.874086 -0.898636 13 1 0 1.238488 -1.358347 -0.005376 14 6 0 -1.864138 0.053778 -0.005374 15 1 0 -2.217119 1.085323 -0.005393 16 1 0 -2.217167 -0.461984 -0.898704 17 1 0 -2.217220 -0.461967 0.887952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509340 0.000000 3 H 2.128926 1.090266 0.000000 4 H 2.128960 1.090265 1.786664 0.000000 5 H 2.128992 1.090266 1.786664 1.786648 0.000000 6 C 1.509358 2.464774 3.408866 2.686482 2.686393 7 H 2.128987 2.686409 3.680146 2.445785 3.028720 8 H 2.128968 3.408876 4.232325 3.680154 3.680132 9 H 2.128997 2.686475 3.680138 3.028978 2.445759 10 C 1.509345 2.464762 2.686316 3.408874 2.686502 11 H 2.128962 3.408872 3.680050 4.232350 3.680187 12 H 2.128966 2.686434 2.445643 3.680107 3.028956 13 H 2.128974 2.686403 3.028683 3.680152 2.445814 14 C 1.509338 2.464723 2.686376 2.686299 3.408864 15 H 2.128947 2.686338 3.028790 2.445561 3.680037 16 H 2.128952 2.686360 2.445668 3.028666 3.680118 17 H 2.128980 3.408860 3.680089 3.680043 4.232384 6 7 8 9 10 6 C 0.000000 7 H 1.090268 0.000000 8 H 1.090262 1.786654 0.000000 9 H 1.090269 1.786656 1.786650 0.000000 10 C 2.464736 3.408866 2.686383 2.686376 0.000000 11 H 2.686333 3.680074 2.445634 3.028695 1.090266 12 H 3.408862 4.232367 3.680081 3.680120 1.090267 13 H 2.686407 3.680115 3.028832 2.445704 1.090265 14 C 2.464759 2.686436 2.686374 3.408887 2.464749 15 H 2.686401 2.445741 3.028774 3.680130 3.408858 16 H 3.408872 3.680151 3.680085 4.232371 2.686386 17 H 2.686410 3.028837 2.445684 3.680124 2.686413 11 12 13 14 15 11 H 0.000000 12 H 1.786662 0.000000 13 H 1.786647 1.786660 0.000000 14 C 2.686420 2.686367 3.408869 0.000000 15 H 3.680123 3.680084 4.232345 1.090266 0.000000 16 H 3.028830 2.445660 3.680089 1.090266 1.786663 17 H 2.445745 3.028764 3.680142 1.090271 1.786665 16 17 16 H 0.000000 17 H 1.786656 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 7 0 0.000006 0.000001 -0.000005 2 6 0 1.006190 -0.290878 -1.086786 3 1 0 1.752937 0.503425 -1.098244 4 1 0 1.483039 -1.249091 -0.879127 5 1 0 0.488651 -0.331064 -2.045544 6 6 0 -1.041037 -1.092539 0.027356 7 1 0 -0.548473 -2.044639 0.226279 8 1 0 -1.762308 -0.873242 0.814979 9 1 0 -1.542839 -1.126369 -0.939979 10 6 0 -0.668444 1.325068 -0.274768 11 1 0 -1.392677 1.525631 0.515132 12 1 0 0.091323 2.106812 -0.292416 13 1 0 -1.173038 1.272551 -1.239809 14 6 0 0.703288 0.058348 1.334195 15 1 0 1.182395 -0.902630 1.523027 16 1 0 1.452457 0.849875 1.304042 17 1 0 -0.031489 0.268741 2.111710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177816 4.6176835 4.6176551 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 213.0921478879 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: "H:\Computational lab\Year 2\3rdyearlab\DAY 2+3 mini project\6-31G DP NCH34+ optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.603140 -0.545267 -0.557430 0.167863 Ang=-105.81 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181274079 A.U. after 6 cycles NFock= 6 Conv=0.45D-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 7 0.000009533 0.000001308 0.000023941 2 6 0.000035311 0.000046912 -0.000098800 3 1 0.000024353 0.000034031 0.000057306 4 1 0.000020885 -0.000063972 -0.000000001 5 1 -0.000066697 -0.000002405 -0.000000331 6 6 0.000035502 0.000057547 0.000087569 7 1 0.000024927 -0.000065825 -0.000002624 8 1 0.000017139 0.000028148 -0.000060265 9 1 -0.000072006 -0.000001074 -0.000005026 10 6 0.000036900 -0.000103534 0.000001002 11 1 0.000021343 0.000032360 -0.000056017 12 1 0.000021619 0.000032584 0.000055005 13 1 -0.000067117 0.000003792 -0.000002554 14 6 -0.000111376 -0.000001743 0.000000637 15 1 0.000021773 -0.000065305 0.000002066 16 1 0.000020827 0.000033557 0.000053498 17 1 0.000027082 0.000033619 -0.000055408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111376 RMS 0.000045876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072162 RMS 0.000027723 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= -1.05D-05 DEPred=-8.48D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-03 DXNew= 8.4853D-01 2.3575D-02 Trust test= 1.24D+00 RLast= 7.86D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06168 Eigenvalues --- 0.14444 0.14614 0.14635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.33758 Eigenvalues --- 0.35740 0.35740 0.35757 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07917552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09701 -0.10187 0.00486 Iteration 1 RMS(Cart)= 0.00009787 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85224 0.00005 0.00026 -0.00008 0.00018 2.85242 R2 2.85227 0.00003 0.00027 -0.00014 0.00012 2.85240 R3 2.85225 0.00004 0.00026 -0.00011 0.00016 2.85240 R4 2.85224 0.00004 0.00026 -0.00009 0.00017 2.85240 R5 2.06030 -0.00007 -0.00012 -0.00008 -0.00020 2.06010 R6 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R7 2.06030 -0.00007 -0.00012 -0.00007 -0.00018 2.06012 R8 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06011 R9 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R10 2.06031 -0.00007 -0.00012 -0.00009 -0.00020 2.06011 R11 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R12 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R13 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R14 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R15 2.06030 -0.00007 -0.00012 -0.00007 -0.00018 2.06012 R16 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06012 A1 1.91065 0.00000 0.00000 0.00003 0.00003 1.91068 A2 1.91065 -0.00001 0.00000 -0.00005 -0.00004 1.91061 A3 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A4 1.91061 0.00000 0.00000 0.00003 0.00003 1.91063 A5 1.91064 0.00000 0.00000 -0.00002 -0.00003 1.91061 A6 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A7 1.90049 0.00000 -0.00002 0.00001 -0.00002 1.90048 A8 1.90054 0.00000 -0.00002 -0.00001 -0.00004 1.90050 A9 1.90058 0.00000 -0.00002 -0.00003 -0.00005 1.90054 A10 1.92063 0.00000 0.00002 0.00001 0.00003 1.92066 A11 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A12 1.92060 0.00000 0.00002 0.00003 0.00005 1.92065 A13 1.90055 0.00000 -0.00002 -0.00001 -0.00003 1.90053 A14 1.90053 -0.00001 -0.00003 -0.00008 -0.00011 1.90042 A15 1.90057 -0.00001 -0.00002 -0.00005 -0.00006 1.90050 A16 1.92061 0.00001 0.00002 0.00004 0.00006 1.92068 A17 1.92061 0.00000 0.00002 0.00003 0.00005 1.92065 A18 1.92060 0.00001 0.00002 0.00006 0.00008 1.92069 A19 1.90054 0.00000 -0.00002 0.00000 -0.00002 1.90052 A20 1.90054 0.00000 -0.00002 -0.00002 -0.00005 1.90049 A21 1.90056 -0.00001 -0.00002 -0.00005 -0.00007 1.90049 A22 1.92062 0.00000 0.00002 0.00001 0.00003 1.92065 A23 1.92060 0.00000 0.00002 0.00005 0.00007 1.92066 A24 1.92062 0.00000 0.00002 0.00001 0.00003 1.92065 A25 1.90053 0.00000 -0.00003 0.00000 -0.00002 1.90050 A26 1.90053 0.00000 -0.00002 0.00002 -0.00001 1.90053 A27 1.90057 -0.00001 -0.00001 -0.00006 -0.00008 1.90049 A28 1.92062 0.00000 0.00002 0.00001 0.00003 1.92065 A29 1.92062 0.00000 0.00002 0.00000 0.00002 1.92064 A30 1.92061 0.00000 0.00002 0.00003 0.00005 1.92066 D1 3.14147 0.00000 -0.00001 0.00004 0.00003 3.14150 D2 -1.04733 0.00000 -0.00001 0.00004 0.00003 -1.04730 D3 1.04707 0.00000 -0.00001 0.00005 0.00004 1.04710 D4 1.04709 0.00000 -0.00001 0.00001 0.00000 1.04709 D5 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14147 D6 -1.04732 0.00000 -0.00001 0.00002 0.00001 -1.04730 D7 -1.04731 0.00000 -0.00001 0.00003 0.00002 -1.04729 D8 1.04707 0.00000 -0.00001 0.00004 0.00002 1.04709 D9 3.14147 0.00000 -0.00001 0.00004 0.00003 3.14150 D10 1.04715 0.00000 0.00001 -0.00010 -0.00010 1.04705 D11 3.14154 0.00000 0.00001 -0.00010 -0.00010 3.14144 D12 -1.04726 0.00000 0.00000 -0.00010 -0.00010 -1.04736 D13 3.14156 0.00000 0.00001 -0.00013 -0.00012 3.14144 D14 -1.04724 0.00000 0.00001 -0.00013 -0.00012 -1.04735 D15 1.04715 0.00000 0.00001 -0.00013 -0.00012 1.04703 D16 -1.04724 0.00000 0.00001 -0.00012 -0.00011 -1.04735 D17 1.04715 0.00000 0.00001 -0.00012 -0.00011 1.04704 D18 3.14154 0.00000 0.00001 -0.00012 -0.00012 3.14142 D19 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D20 -1.04725 0.00000 0.00000 0.00000 -0.00001 -1.04725 D21 1.04716 0.00000 0.00000 -0.00003 -0.00004 1.04713 D22 1.04713 0.00000 0.00000 -0.00003 -0.00003 1.04710 D23 3.14153 0.00000 -0.00001 -0.00003 -0.00003 3.14149 D24 -1.04725 0.00000 0.00000 -0.00006 -0.00006 -1.04731 D25 -1.04726 0.00000 0.00000 -0.00002 -0.00002 -1.04728 D26 1.04714 0.00000 0.00000 -0.00002 -0.00002 1.04712 D27 3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14150 D28 -1.04718 0.00000 0.00001 -0.00016 -0.00016 -1.04733 D29 1.04721 0.00000 0.00001 -0.00014 -0.00014 1.04707 D30 -3.14158 0.00000 0.00001 -0.00013 -0.00012 3.14148 D31 1.04723 0.00000 0.00001 -0.00014 -0.00013 1.04710 D32 -3.14157 0.00000 0.00001 -0.00012 -0.00011 3.14151 D33 -1.04717 0.00000 0.00001 -0.00010 -0.00009 -1.04727 D34 -3.14159 0.00000 0.00001 -0.00011 -0.00011 3.14149 D35 -1.04720 0.00000 0.00000 -0.00009 -0.00009 -1.04729 D36 1.04719 0.00000 0.00000 -0.00008 -0.00007 1.04712 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-9.450681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4723 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4701 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4696 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4715 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8903 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.893 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8955 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0438 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0437 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0423 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8937 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8925 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8945 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0429 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0426 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0424 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8928 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8931 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8938 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0434 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0422 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0434 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8921 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8925 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8944 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0436 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0434 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9931 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0078 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9925 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9937 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9928 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0068 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0066 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9925 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9928 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.997 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9968 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0036 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.998 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0022 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9974 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0024 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9974 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.997 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.997 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0028 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.9979 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.996 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.9962 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0031 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0036 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9966 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9973 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.9989 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.0007 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 180.0006 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 60.0019 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 180.0015 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -59.9986 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0003 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0001 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.354800 0.053731 -0.005358 2 6 0 0.148319 0.765234 -1.237731 3 1 0 -0.220215 0.243878 -2.121501 4 1 0 -0.220359 1.791229 -1.228263 5 1 0 1.238530 0.759845 -1.228187 6 6 0 0.148336 0.765210 1.227044 7 1 0 -0.220178 1.791266 1.217521 8 1 0 -0.220319 0.243965 2.110825 9 1 0 1.238549 0.759640 1.217573 10 6 0 0.148279 -1.369306 -0.005339 11 1 0 -0.220283 -1.874027 0.888026 12 1 0 -0.220365 -1.874086 -0.898636 13 1 0 1.238488 -1.358347 -0.005376 14 6 0 -1.864138 0.053778 -0.005374 15 1 0 -2.217119 1.085323 -0.005393 16 1 0 -2.217167 -0.461984 -0.898704 17 1 0 -2.217220 -0.461967 0.887952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509340 0.000000 3 H 2.128926 1.090266 0.000000 4 H 2.128960 1.090265 1.786664 0.000000 5 H 2.128992 1.090266 1.786664 1.786648 0.000000 6 C 1.509358 2.464774 3.408866 2.686482 2.686393 7 H 2.128987 2.686409 3.680146 2.445785 3.028720 8 H 2.128968 3.408876 4.232325 3.680154 3.680132 9 H 2.128997 2.686475 3.680138 3.028978 2.445759 10 C 1.509345 2.464762 2.686316 3.408874 2.686502 11 H 2.128962 3.408872 3.680050 4.232350 3.680187 12 H 2.128966 2.686434 2.445643 3.680107 3.028956 13 H 2.128974 2.686403 3.028683 3.680152 2.445814 14 C 1.509338 2.464723 2.686376 2.686299 3.408864 15 H 2.128947 2.686338 3.028790 2.445561 3.680037 16 H 2.128952 2.686360 2.445668 3.028666 3.680118 17 H 2.128980 3.408860 3.680089 3.680043 4.232384 6 7 8 9 10 6 C 0.000000 7 H 1.090268 0.000000 8 H 1.090262 1.786654 0.000000 9 H 1.090269 1.786656 1.786650 0.000000 10 C 2.464736 3.408866 2.686383 2.686376 0.000000 11 H 2.686333 3.680074 2.445634 3.028695 1.090266 12 H 3.408862 4.232367 3.680081 3.680120 1.090267 13 H 2.686407 3.680115 3.028832 2.445704 1.090265 14 C 2.464759 2.686436 2.686374 3.408887 2.464749 15 H 2.686401 2.445741 3.028774 3.680130 3.408858 16 H 3.408872 3.680151 3.680085 4.232371 2.686386 17 H 2.686410 3.028837 2.445684 3.680124 2.686413 11 12 13 14 15 11 H 0.000000 12 H 1.786662 0.000000 13 H 1.786647 1.786660 0.000000 14 C 2.686420 2.686367 3.408869 0.000000 15 H 3.680123 3.680084 4.232345 1.090266 0.000000 16 H 3.028830 2.445660 3.680089 1.090266 1.786663 17 H 2.445745 3.028764 3.680142 1.090271 1.786665 16 17 16 H 0.000000 17 H 1.786656 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 7 0 0.000006 0.000001 -0.000005 2 6 0 1.006190 -0.290878 -1.086786 3 1 0 1.752937 0.503425 -1.098244 4 1 0 1.483039 -1.249091 -0.879127 5 1 0 0.488651 -0.331064 -2.045544 6 6 0 -1.041037 -1.092539 0.027356 7 1 0 -0.548473 -2.044639 0.226279 8 1 0 -1.762308 -0.873242 0.814979 9 1 0 -1.542839 -1.126369 -0.939979 10 6 0 -0.668444 1.325068 -0.274768 11 1 0 -1.392677 1.525631 0.515132 12 1 0 0.091323 2.106812 -0.292416 13 1 0 -1.173038 1.272551 -1.239809 14 6 0 0.703288 0.058348 1.334195 15 1 0 1.182395 -0.902630 1.523027 16 1 0 1.452457 0.849875 1.304042 17 1 0 -0.031489 0.268741 2.111710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177816 4.6176835 4.6176551 ********************************************************************** 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 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86849 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92358 1.92359 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21811 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47235 2.47833 2.47834 2.47835 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23307 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780217 0.240695 -0.028842 -0.028840 -0.028837 0.240690 2 C 0.240695 4.928818 0.390106 0.390105 0.390105 -0.045932 3 H -0.028842 0.390106 0.499912 -0.023033 -0.023033 0.003863 4 H -0.028840 0.390105 -0.023033 0.499909 -0.023035 -0.002991 5 H -0.028837 0.390105 -0.023033 -0.023035 0.499903 -0.002990 6 C 0.240690 -0.045932 0.003863 -0.002991 -0.002990 4.928814 7 H -0.028839 -0.002990 0.000010 0.003155 -0.000389 0.390105 8 H -0.028840 0.003863 -0.000192 0.000010 0.000011 0.390105 9 H -0.028836 -0.002991 0.000010 -0.000389 0.003155 0.390105 10 C 0.240690 -0.045936 -0.002991 0.003863 -0.002991 -0.045939 11 H -0.028839 0.003863 0.000010 -0.000192 0.000010 -0.002991 12 H -0.028841 -0.002991 0.003156 0.000010 -0.000389 0.003863 13 H -0.028839 -0.002990 -0.000389 0.000010 0.003155 -0.002991 14 C 0.240692 -0.045941 -0.002991 -0.002992 0.003863 -0.045936 15 H -0.028841 -0.002992 -0.000389 0.003157 0.000010 -0.002991 16 H -0.028841 -0.002991 0.003156 -0.000389 0.000010 0.003863 17 H -0.028838 0.003863 0.000010 0.000011 -0.000192 -0.002991 7 8 9 10 11 12 1 N -0.028839 -0.028840 -0.028836 0.240690 -0.028839 -0.028841 2 C -0.002990 0.003863 -0.002991 -0.045936 0.003863 -0.002991 3 H 0.000010 -0.000192 0.000010 -0.002991 0.000010 0.003156 4 H 0.003155 0.000010 -0.000389 0.003863 -0.000192 0.000010 5 H -0.000389 0.000011 0.003155 -0.002991 0.000010 -0.000389 6 C 0.390105 0.390105 0.390105 -0.045939 -0.002991 0.003863 7 H 0.499909 -0.023035 -0.023033 0.003863 0.000010 -0.000192 8 H -0.023035 0.499915 -0.023035 -0.002991 0.003156 0.000010 9 H -0.023033 -0.023035 0.499907 -0.002991 -0.000389 0.000010 10 C 0.003863 -0.002991 -0.002991 4.928828 0.390106 0.390106 11 H 0.000010 0.003156 -0.000389 0.390106 0.499909 -0.023033 12 H -0.000192 0.000010 0.000010 0.390106 -0.023033 0.499908 13 H 0.000010 -0.000389 0.003156 0.390105 -0.023035 -0.023033 14 C -0.002991 -0.002991 0.003863 -0.045939 -0.002991 -0.002991 15 H 0.003155 -0.000389 0.000010 0.003863 0.000010 0.000010 16 H 0.000010 0.000010 -0.000192 -0.002992 -0.000389 0.003156 17 H -0.000389 0.003156 0.000010 -0.002990 0.003155 -0.000389 13 14 15 16 17 1 N -0.028839 0.240692 -0.028841 -0.028841 -0.028838 2 C -0.002990 -0.045941 -0.002992 -0.002991 0.003863 3 H -0.000389 -0.002991 -0.000389 0.003156 0.000010 4 H 0.000010 -0.002992 0.003157 -0.000389 0.000011 5 H 0.003155 0.003863 0.000010 0.000010 -0.000192 6 C -0.002991 -0.045936 -0.002991 0.003863 -0.002991 7 H 0.000010 -0.002991 0.003155 0.000010 -0.000389 8 H -0.000389 -0.002991 -0.000389 0.000010 0.003156 9 H 0.003156 0.003863 0.000010 -0.000192 0.000010 10 C 0.390105 -0.045939 0.003863 -0.002992 -0.002990 11 H -0.023035 -0.002991 0.000010 -0.000389 0.003155 12 H -0.023033 -0.002991 0.000010 0.003156 -0.000389 13 H 0.499907 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928824 0.390106 0.390106 0.390105 15 H -0.000192 0.390106 0.499911 -0.023034 -0.023033 16 H 0.000010 0.390106 -0.023034 0.499910 -0.023034 17 H 0.000010 0.390105 -0.023033 -0.023034 0.499906 Mulliken charges: 1 1 N -0.396911 2 C -0.195662 3 H 0.181625 4 H 0.181631 5 H 0.181634 6 C -0.195654 7 H 0.181628 8 H 0.181626 9 H 0.181630 10 C -0.195662 11 H 0.181629 12 H 0.181628 13 H 0.181631 14 C -0.195658 15 H 0.181627 16 H 0.181628 17 H 0.181630 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396911 2 C 0.349228 6 C 0.349230 10 C 0.349226 14 C 0.349227 Electronic spatial extent (au): = 447.1090 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8385 ZZ= -25.8385 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0231 YYY= 0.3713 ZZZ= 0.3981 XYY= -0.8662 XXY= -0.3193 XXZ= -0.1985 XZZ= 0.8886 YZZ= -0.0524 YYZ= -0.2000 XYZ= 0.2408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.6980 YYYY= -171.9254 ZZZZ= -171.6954 XXXY= 2.3268 XXXZ= -2.4551 YYYX= -0.9214 YYYZ= -2.6890 ZZZX= 1.6288 ZZZY= 2.0114 XXYY= -54.5680 XXZZ= -54.7955 YYZZ= -62.5602 XXYZ= 0.6785 YYXZ= 0.8268 ZZXY= -1.4053 N-N= 2.130921478879D+02 E-N=-9.116439811643D+02 KE= 2.120109355386D+02 1|1| IMPERIAL COLLEGE-SKCH-135-004|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| RI3717|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||NCH34+ optimisation||1,1|N,-0.3548001444,0.053730506 4,-0.0053582096|C,0.1483193521,0.7652342454,-1.2377306179|H,-0.2202147 19,0.2438778265,-2.1215006051|H,-0.2203592546,1.791228944,-1.228263480 9|H,1.2385301012,0.7598451163,-1.2281867171|C,0.148335775,0.7652099751 ,1.2270435194|H,-0.2201782456,1.7912662167,1.2175211871|H,-0.220319183 3,0.2439648942,2.1108246108|H,1.238549438,0.7596397163,1.2175725393|C, 0.1482785258,-1.3693063937,-0.005338571|H,-0.2202834981,-1.8740272397, 0.8880256305|H,-0.2203646354,-1.8740861883,-0.8986362512|H,1.238488051 3,-1.35834673,-0.0053755889|C,-1.8641380313,0.0537780915,-0.0053737085 |H,-2.2171192717,1.0853229755,-0.0053928973|H,-2.2171669805,-0.4619840 993,-0.8987039635|H,-2.2172197394,-0.461967277,0.8879523418||Version=E M64W-G09RevD.01|State=1-A|HF=-214.1812741|RMSD=4.459e-009|RMSF=4.588e- 005|Dipole=0.0000132,0.0000015,0.0000124|Quadrupole=-0.0000071,0.00000 48,0.0000024,0.000043,0.0000967,-0.0000312|PG=C01 [X(C4H12N1)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:06:07 2019.