Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)4+\DW_NCH34_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.4918 -1.65574 0. C -0.00182 -3.04167 0. H -0.35849 -3.54607 -0.87365 H 1.06818 -3.04169 0. H -0.35849 -3.54607 0.87365 C -0.00179 -0.96278 -1.20025 H -0.36005 0.04546 -1.20123 H 1.0682 -0.9611 -1.19927 H -0.35687 -1.46831 -2.0739 C -1.9618 -1.65572 0. H -2.31848 -2.16033 0.87353 H -2.31846 -0.64691 0.00024 H -2.31848 -2.15991 -0.87377 C -0.00179 -0.96278 1.20025 H -0.35829 0.04609 1.20016 H -0.35862 -1.46707 2.0739 H 1.06821 -0.96296 1.20035 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) 109.4712 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) 109.4713 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) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.9999 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.8889 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.8889 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.1111 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.1111 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.8889 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.8889 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9863 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9863 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0137 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9863 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0137 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9863 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0137 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9863 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9863 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.9892 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.0108 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.9892 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9892 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9892 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0108 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0108 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9892 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9892 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 -0.491803 -1.655738 0.000000 2 6 0 -0.001820 -3.041673 0.000000 3 1 0 -0.358494 -3.546071 -0.873651 4 1 0 1.068180 -3.041686 -0.000001 5 1 0 -0.358492 -3.546071 0.873652 6 6 0 -0.001795 -0.962779 -1.200250 7 1 0 -0.360046 0.045464 -1.201229 8 1 0 1.068203 -0.961098 -1.199272 9 1 0 -0.356869 -1.468306 -2.073900 10 6 0 -1.961803 -1.655720 0.000000 11 1 0 -2.318476 -2.160327 0.873531 12 1 0 -2.318457 -0.646909 0.000241 13 1 0 -2.318476 -2.159909 -0.873772 14 6 0 -0.001795 -0.962779 1.200250 15 1 0 -0.358294 0.046085 1.200155 16 1 0 -0.358623 -1.467069 2.073901 17 1 0 1.068205 -0.962957 1.200345 --------------------------------------------------------------------- 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 2.628174 2.628173 3.331921 7 H 2.086720 3.331920 3.606444 3.607391 4.147802 8 H 2.086720 2.629067 2.970451 2.401478 3.607570 9 H 2.086720 2.627281 2.399523 2.967718 3.606269 10 C 1.470000 2.400500 2.628174 3.331921 2.628175 11 H 2.086720 2.628064 2.968916 3.606839 2.400380 12 H 2.086720 3.331921 3.606977 4.147802 3.606861 13 H 2.086720 2.628285 2.400620 3.607000 2.969255 14 C 1.470000 2.400500 3.331921 2.628174 2.628174 15 H 2.086720 3.331921 4.147802 3.606873 3.606965 16 H 2.086720 2.628260 3.606982 2.969218 2.400594 17 H 2.086720 2.628087 3.606856 2.400405 2.968952 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 2.627281 3.331920 2.629068 0.000000 11 H 3.331921 3.606327 4.147802 3.607512 1.070000 12 H 2.628284 2.399643 3.606524 2.970620 1.070000 13 H 2.628064 2.967550 3.607312 2.401359 1.070000 14 C 2.400500 2.629068 2.627281 3.331921 2.400500 15 H 2.628088 2.401385 2.967586 3.607329 2.628261 16 H 3.331922 3.607525 3.606315 4.147802 2.628087 17 H 2.628262 2.970585 2.399619 3.606508 3.331921 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 2.628284 2.628064 3.331921 0.000000 15 H 2.969386 2.400474 3.606924 1.070000 0.000000 16 H 2.400525 2.968784 3.606914 1.070000 1.747303 17 H 3.606953 3.606885 4.147803 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.8474549 4.8474544 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374628180 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174446423 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -0.01826 -0.01826 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04653 0.29302 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 1.30450 1.30450 1.30451 1.31206 Alpha virt. eigenvalues -- 1.31207 1.31207 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 -- 1.91142 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 6.722947 0.253281 -0.029894 -0.029901 -0.029897 0.253282 2 C 0.253281 4.926731 0.394206 0.394206 0.394206 -0.051614 3 H -0.029894 0.394206 0.498119 -0.023459 -0.023457 -0.003638 4 H -0.029901 0.394206 -0.023459 0.498121 -0.023460 -0.003615 5 H -0.029897 0.394206 -0.023457 -0.023460 0.498120 0.004622 6 C 0.253282 -0.051614 -0.003638 -0.003615 0.004622 4.926744 7 H -0.029898 0.004622 0.000028 0.000027 -0.000246 0.394206 8 H -0.029897 -0.003624 -0.000493 0.003413 0.000026 0.394206 9 H -0.029897 -0.003628 0.003425 -0.000498 0.000029 0.394206 10 C 0.253284 -0.051613 -0.003624 0.004622 -0.003630 -0.051614 11 H -0.029897 -0.003624 -0.000496 0.000028 0.003420 0.004622 12 H -0.029894 0.004622 0.000027 -0.000246 0.000028 -0.003637 13 H -0.029901 -0.003627 0.003418 0.000027 -0.000495 -0.003616 14 C 0.253282 -0.051614 0.004622 -0.003628 -0.003623 -0.051613 15 H -0.029901 0.004622 -0.000246 0.000027 0.000027 -0.003615 16 H -0.029898 -0.003628 0.000027 -0.000495 0.003418 0.004622 17 H -0.029894 -0.003626 0.000028 0.003419 -0.000496 -0.003637 7 8 9 10 11 12 1 N -0.029898 -0.029897 -0.029897 0.253284 -0.029897 -0.029894 2 C 0.004622 -0.003624 -0.003628 -0.051613 -0.003624 0.004622 3 H 0.000028 -0.000493 0.003425 -0.003624 -0.000496 0.000027 4 H 0.000027 0.003413 -0.000498 0.004622 0.000028 -0.000246 5 H -0.000246 0.000026 0.000029 -0.003630 0.003420 0.000028 6 C 0.394206 0.394206 0.394206 -0.051614 0.004622 -0.003637 7 H 0.498117 -0.023459 -0.023458 -0.003627 0.000029 0.003424 8 H -0.023459 0.498117 -0.023458 0.004622 -0.000246 0.000027 9 H -0.023458 -0.023458 0.498116 -0.003626 0.000026 -0.000493 10 C -0.003627 0.004622 -0.003626 4.926750 0.394205 0.394206 11 H 0.000029 -0.000246 0.000026 0.394205 0.498115 -0.023457 12 H 0.003424 0.000027 -0.000493 0.394206 -0.023457 0.498113 13 H -0.000499 0.000028 0.003413 0.394205 -0.023460 -0.023458 14 C -0.003625 -0.003627 0.004622 -0.051614 -0.003629 -0.003625 15 H 0.003413 -0.000498 0.000027 -0.003628 -0.000495 0.003419 16 H 0.000026 0.000029 -0.000246 -0.003623 0.003419 -0.000497 17 H -0.000493 0.003424 0.000028 0.004622 0.000027 0.000028 13 14 15 16 17 1 N -0.029901 0.253282 -0.029901 -0.029898 -0.029894 2 C -0.003627 -0.051614 0.004622 -0.003628 -0.003626 3 H 0.003418 0.004622 -0.000246 0.000027 0.000028 4 H 0.000027 -0.003628 0.000027 -0.000495 0.003419 5 H -0.000495 -0.003623 0.000027 0.003418 -0.000496 6 C -0.003616 -0.051613 -0.003615 0.004622 -0.003637 7 H -0.000499 -0.003625 0.003413 0.000026 -0.000493 8 H 0.000028 -0.003627 -0.000498 0.000029 0.003424 9 H 0.003413 0.004622 0.000027 -0.000246 0.000028 10 C 0.394205 -0.051614 -0.003628 -0.003623 0.004622 11 H -0.023460 -0.003629 -0.000495 0.003419 0.000027 12 H -0.023458 -0.003625 0.003419 -0.000497 0.000028 13 H 0.498117 0.004622 0.000027 0.000027 -0.000246 14 C 0.004622 4.926744 0.394206 0.394206 0.394205 15 H 0.000027 0.394206 0.498118 -0.023460 -0.023459 16 H 0.000027 0.394206 -0.023460 0.498116 -0.023457 17 H -0.000246 0.394205 -0.023459 -0.023457 0.498116 Mulliken charges: 1 1 N -0.377308 2 C -0.199898 3 H 0.181408 4 H 0.181412 5 H 0.181409 6 C -0.199910 7 H 0.181412 8 H 0.181412 9 H 0.181412 10 C -0.199918 11 H 0.181414 12 H 0.181412 13 H 0.181416 14 C -0.199910 15 H 0.181414 16 H 0.181413 17 H 0.181410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377308 2 C 0.344332 6 C 0.344326 10 C 0.344324 14 C 0.344326 Electronic spatial extent (au): = 877.1609 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3622 Y= -7.9528 Z= 0.0000 Tot= 8.2963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8003 YY= -12.7943 ZZ= -25.9620 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6147 YY= 8.3913 ZZ= -4.7765 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.5213 YYY= 106.2976 ZZZ= -0.0005 XYY= 6.8971 XXY= 41.0658 XXZ= 0.0021 XZZ= 13.3753 YZZ= 43.8426 YYZ= -0.0016 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.2478 YYYY= -549.4513 ZZZZ= -164.1873 XXXY= -60.4684 XXXZ= 0.0011 YYYX= -59.4597 YYYZ= 0.0063 ZZZX= -0.0049 ZZZY= 0.0053 XXYY= -132.5496 XXZZ= -64.5607 YYZZ= -128.7345 XXYZ= -0.0071 YYXZ= -0.0007 ZZXY= -18.3952 N-N= 2.181374628180D+02 E-N=-9.219252808576D+02 KE= 2.126139596852D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007293 -0.000002826 0.000000077 2 6 0.003387839 -0.009576440 0.000002562 3 1 -0.004957704 -0.006822025 -0.012029985 4 1 0.014696552 0.000122776 -0.000002190 5 1 -0.004954228 -0.006820955 0.012033566 6 6 0.003388094 0.004784599 -0.008289357 7 1 -0.004970852 0.013832190 0.000099981 8 1 0.014694109 -0.000047238 0.000112754 9 1 -0.004944526 -0.007018113 -0.011928794 10 6 -0.010152941 -0.000000914 -0.000003272 11 1 -0.004785012 -0.006951851 0.012034204 12 1 -0.004781903 0.013890827 0.000003798 13 1 -0.004785113 -0.006945444 -0.012039784 14 6 0.003382668 0.004787081 0.008290010 15 1 -0.004955795 0.013838811 -0.000109719 16 1 -0.004960911 -0.007006737 0.011929012 17 1 0.014692430 -0.000063739 -0.000102863 ------------------------------------------------------------------- Cartesian Forces: Max 0.014696552 RMS 0.007674849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024504969 RMS 0.007803418 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=-1.32041235D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585094 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001096 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 0.02450 0.00000 0.06611 0.06611 2.84400 R2 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R3 2.77790 0.02450 0.00000 0.06612 0.06612 2.84402 R4 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R5 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R8 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R9 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R12 2.02201 0.01469 0.00000 0.03811 0.03811 2.06011 R13 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 A1 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A3 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A4 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A7 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90990 A8 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A9 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90990 A10 1.91063 0.00013 0.00000 0.00072 0.00072 1.91136 A11 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A12 1.91063 0.00013 0.00000 0.00072 0.00072 1.91136 A13 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A14 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A15 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A16 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A17 1.91063 0.00012 0.00000 0.00071 0.00071 1.91135 A18 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A19 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A20 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A21 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A22 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A23 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A24 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A25 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A26 1.91063 -0.00012 0.00000 -0.00071 -0.00072 1.90992 A27 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90994 A28 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A29 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A30 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 D1 -1.04720 0.00000 0.00000 -0.00006 -0.00006 -1.04726 D2 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D3 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D4 1.04720 0.00000 0.00000 -0.00008 -0.00008 1.04712 D5 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152 D6 -1.04720 0.00000 0.00000 -0.00007 -0.00007 -1.04727 D7 3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14150 D8 -1.04720 0.00000 0.00000 -0.00008 -0.00008 -1.04728 D9 1.04720 0.00000 0.00000 -0.00008 -0.00008 1.04712 D10 3.13965 0.00001 0.00000 0.00033 0.00033 3.13999 D11 -1.04914 0.00001 0.00000 0.00033 0.00033 -1.04880 D12 1.04526 0.00001 0.00000 0.00035 0.00035 1.04561 D13 1.04526 0.00001 0.00000 0.00034 0.00034 1.04560 D14 3.13965 0.00001 0.00000 0.00034 0.00034 3.13999 D15 -1.04914 0.00001 0.00000 0.00036 0.00036 -1.04878 D16 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04877 D17 1.04526 0.00001 0.00000 0.00037 0.00037 1.04562 D18 3.13965 0.00001 0.00000 0.00038 0.00038 3.14003 D19 1.04696 0.00000 0.00000 -0.00002 -0.00002 1.04694 D20 3.14135 0.00000 0.00000 -0.00002 -0.00002 3.14133 D21 -1.04744 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D22 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D23 -1.04744 0.00000 0.00000 -0.00001 -0.00001 -1.04745 D24 1.04696 0.00000 0.00000 -0.00002 -0.00002 1.04694 D25 -1.04744 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D26 1.04696 0.00000 0.00000 -0.00003 -0.00003 1.04693 D27 3.14135 0.00000 0.00000 -0.00004 -0.00004 3.14132 D28 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D29 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D30 1.04701 0.00000 0.00000 -0.00002 -0.00002 1.04699 D31 1.04701 0.00000 0.00000 -0.00005 -0.00005 1.04695 D32 3.14140 0.00000 0.00000 -0.00008 -0.00008 3.14133 D33 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04744 D34 -1.04739 0.00000 0.00000 -0.00003 -0.00003 -1.04741 D35 1.04701 0.00000 0.00000 -0.00005 -0.00005 1.04696 D36 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 Item Value Threshold Converged? Maximum Force 0.024505 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084259 0.001800 NO RMS Displacement 0.035844 0.001200 NO Predicted change in Energy=-6.832705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491782 -1.655749 0.000000 2 6 0 0.009876 -3.074661 0.000017 3 1 0 -0.353940 -3.587935 -0.890292 4 1 0 1.100050 -3.073888 -0.000039 5 1 0 -0.353845 -3.587876 0.890401 6 6 0 0.009874 -0.946285 -1.228814 7 1 0 -0.355252 0.080928 -1.228938 8 1 0 1.100043 -0.945227 -1.227331 9 1 0 -0.352545 -1.461660 -2.118487 10 6 0 -1.996771 -1.655757 -0.000022 11 1 0 -2.359449 -2.170025 0.890190 12 1 0 -2.359431 -0.627682 0.000231 13 1 0 -2.359417 -2.169572 -0.890512 14 6 0 0.009837 -0.946267 1.228819 15 1 0 -0.353768 0.081487 1.227980 16 1 0 -0.354140 -1.460550 2.118489 17 1 0 1.100005 -0.946824 1.228308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504983 0.000000 3 H 2.131891 1.090166 0.000000 4 H 2.131911 1.090174 1.780696 0.000000 5 H 2.131890 1.090168 1.780693 1.780696 0.000000 6 C 1.504986 2.457644 2.687987 2.687948 3.406078 7 H 2.131895 3.406082 3.684459 3.685236 4.236948 8 H 2.131921 2.688743 3.035056 2.457121 3.685400 9 H 2.131912 2.687227 2.455507 3.032678 3.684319 10 C 1.504990 2.457626 2.687896 3.406082 2.687963 11 H 2.131924 2.687839 3.033587 3.684781 2.456166 12 H 2.131909 3.406072 3.684850 4.236972 3.684769 13 H 2.131921 2.688081 2.456357 3.684920 3.034066 14 C 1.504986 2.457644 3.406079 2.688015 2.687916 15 H 2.131894 3.406083 4.236948 3.684835 3.684859 16 H 2.131911 2.688082 3.684906 3.034088 2.456363 17 H 2.131923 2.687893 3.684818 2.456265 3.033647 6 7 8 9 10 6 C 0.000000 7 H 1.090176 0.000000 8 H 1.090170 1.780697 0.000000 9 H 1.090173 1.780697 1.780695 0.000000 10 C 2.457622 2.687172 3.406083 2.688689 0.000000 11 H 3.406084 3.684331 4.236993 3.685320 1.090176 12 H 2.688060 2.455549 3.684522 3.035140 1.090165 13 H 2.687828 3.032484 3.685150 2.456949 1.090178 14 C 2.457633 2.688678 2.687233 3.406084 2.457622 15 H 2.687822 2.456919 3.032534 3.685125 2.688023 16 H 3.406085 3.685299 3.684388 4.236977 2.687831 17 H 2.688091 3.035145 2.455639 3.684562 3.406083 11 12 13 14 15 11 H 0.000000 12 H 1.780687 0.000000 13 H 1.780701 1.780687 0.000000 14 C 2.688079 2.687816 3.406083 0.000000 15 H 3.034165 2.456211 3.684820 1.090177 0.000000 16 H 2.456286 3.033460 3.684825 1.090174 1.780697 17 H 3.684883 3.684796 4.236992 1.090168 1.780696 16 17 16 H 0.000000 17 H 1.780695 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6312497 4.6312286 4.6311997 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3560033677 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 off. 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: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)4+\DW_NCH34_OPT.chk" B after Tr= -0.000017 0.000001 -0.000003 Rot= 1.000000 0.000001 0.000003 -0.000005 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181101282 A.U. after 11 cycles NFock= 11 Conv=0.90D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002792 -0.000001087 0.000000054 2 6 0.001603531 -0.004519260 0.000003209 3 1 -0.000661978 0.001009958 -0.000495169 4 1 0.000148552 0.001296713 -0.000001403 5 1 -0.000659472 0.001010788 0.000496312 6 6 0.001597877 0.002261509 -0.003914672 7 1 -0.000654885 -0.000073921 0.001126026 8 1 0.000149047 -0.000654543 0.001119585 9 1 -0.000666888 -0.000930359 0.000627243 10 6 -0.004796077 -0.000006307 -0.000004136 11 1 0.001172901 -0.000286500 0.000495476 12 1 0.001172750 0.000572921 0.000000402 13 1 0.001172800 -0.000285520 -0.000495536 14 6 0.001591210 0.002264659 0.003915525 15 1 -0.000659761 -0.000075971 -0.001122781 16 1 -0.000661844 -0.000933775 -0.000627287 17 1 0.000149445 -0.000649305 -0.001122848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796077 RMS 0.001484700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338265 RMS 0.000778191 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= -6.65D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6073D-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 0.38474 RFO step: Lambda=-2.92257965D-04 EMin= 7.65814252D-03 Quartic linear search produced a step of 0.03642. Iteration 1 RMS(Cart)= 0.00520833 RMS(Int)= 0.00004432 Iteration 2 RMS(Cart)= 0.00004677 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84400 0.00128 0.00241 0.00285 0.00525 2.84926 R2 2.84401 0.00128 0.00241 0.00285 0.00525 2.84926 R3 2.84402 0.00128 0.00241 0.00285 0.00526 2.84928 R4 2.84401 0.00128 0.00241 0.00285 0.00525 2.84926 R5 2.06012 0.00015 0.00139 -0.00008 0.00131 2.06143 R6 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R7 2.06012 0.00015 0.00139 -0.00008 0.00131 2.06143 R8 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R9 2.06012 0.00015 0.00139 -0.00008 0.00131 2.06143 R10 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R11 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R12 2.06011 0.00015 0.00139 -0.00008 0.00131 2.06143 R13 2.06014 0.00015 0.00139 -0.00008 0.00131 2.06145 R14 2.06014 0.00015 0.00139 -0.00008 0.00131 2.06145 R15 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R16 2.06012 0.00015 0.00139 -0.00008 0.00131 2.06143 A1 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A4 1.91062 0.00000 0.00000 0.00000 0.00000 1.91061 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91062 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90990 -0.00134 -0.00003 -0.00864 -0.00871 1.90120 A8 1.90992 -0.00134 -0.00003 -0.00864 -0.00871 1.90121 A9 1.90990 -0.00134 -0.00003 -0.00864 -0.00871 1.90119 A10 1.91136 0.00134 0.00003 0.00863 0.00861 1.91997 A11 1.91136 0.00134 0.00003 0.00863 0.00861 1.91997 A12 1.91136 0.00134 0.00003 0.00863 0.00861 1.91997 A13 1.90989 -0.00134 -0.00003 -0.00864 -0.00870 1.90119 A14 1.90994 -0.00134 -0.00003 -0.00864 -0.00871 1.90123 A15 1.90992 -0.00134 -0.00003 -0.00864 -0.00871 1.90121 A16 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 A17 1.91135 0.00134 0.00003 0.00862 0.00861 1.91996 A18 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 A19 1.90993 -0.00134 -0.00003 -0.00864 -0.00871 1.90122 A20 1.90992 -0.00134 -0.00003 -0.00864 -0.00871 1.90121 A21 1.90992 -0.00134 -0.00003 -0.00864 -0.00870 1.90122 A22 1.91134 0.00134 0.00003 0.00863 0.00861 1.91995 A23 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 A24 1.91134 0.00134 0.00003 0.00863 0.00861 1.91995 A25 1.90989 -0.00134 -0.00003 -0.00863 -0.00870 1.90119 A26 1.90992 -0.00134 -0.00003 -0.00864 -0.00871 1.90121 A27 1.90994 -0.00134 -0.00003 -0.00865 -0.00871 1.90123 A28 1.91134 0.00134 0.00003 0.00862 0.00861 1.91995 A29 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 A30 1.91135 0.00134 0.00003 0.00863 0.00861 1.91997 D1 -1.04726 0.00000 0.00000 -0.00012 -0.00012 -1.04738 D2 1.04714 0.00000 0.00000 -0.00012 -0.00012 1.04702 D3 3.14153 0.00000 0.00000 -0.00012 -0.00012 3.14141 D4 1.04712 0.00000 0.00000 -0.00012 -0.00012 1.04700 D5 3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14140 D6 -1.04727 0.00000 0.00000 -0.00012 -0.00012 -1.04739 D7 3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14138 D8 -1.04728 0.00000 0.00000 -0.00012 -0.00013 -1.04741 D9 1.04712 0.00000 0.00000 -0.00012 -0.00013 1.04699 D10 3.13999 0.00001 0.00001 0.00070 0.00071 3.14070 D11 -1.04880 0.00001 0.00001 0.00070 0.00071 -1.04809 D12 1.04561 0.00001 0.00001 0.00070 0.00071 1.04632 D13 1.04560 0.00001 0.00001 0.00070 0.00071 1.04631 D14 3.13999 0.00001 0.00001 0.00070 0.00071 3.14070 D15 -1.04878 0.00001 0.00001 0.00070 0.00071 -1.04807 D16 -1.04877 0.00001 0.00001 0.00070 0.00072 -1.04805 D17 1.04562 0.00001 0.00001 0.00070 0.00072 1.04634 D18 3.14003 0.00001 0.00001 0.00070 0.00072 3.14075 D19 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04692 D20 3.14133 0.00000 0.00000 -0.00003 -0.00003 3.14131 D21 -1.04746 0.00000 0.00000 -0.00003 -0.00003 -1.04749 D22 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D23 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 D24 1.04694 0.00000 0.00000 -0.00002 -0.00003 1.04691 D25 -1.04746 0.00000 0.00000 -0.00003 -0.00003 -1.04749 D26 1.04693 0.00000 0.00000 -0.00003 -0.00003 1.04690 D27 3.14132 0.00000 0.00000 -0.00003 -0.00003 3.14129 D28 3.14138 0.00000 0.00000 -0.00007 -0.00007 3.14131 D29 -1.04743 0.00000 0.00000 -0.00007 -0.00007 -1.04750 D30 1.04699 0.00000 0.00000 -0.00007 -0.00007 1.04691 D31 1.04695 0.00000 0.00000 -0.00008 -0.00008 1.04688 D32 3.14133 0.00000 0.00000 -0.00008 -0.00008 3.14125 D33 -1.04744 0.00000 0.00000 -0.00008 -0.00008 -1.04752 D34 -1.04741 0.00000 0.00000 -0.00007 -0.00007 -1.04749 D35 1.04696 0.00000 0.00000 -0.00007 -0.00007 1.04689 D36 3.14137 0.00000 0.00000 -0.00007 -0.00007 3.14130 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.013138 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-1.526515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491779 -1.655751 0.000000 2 6 0 0.010874 -3.077260 0.000055 3 1 0 -0.357686 -3.582990 -0.893464 4 1 0 1.101692 -3.066935 -0.000096 5 1 0 -0.357439 -3.582833 0.893766 6 6 0 0.010804 -0.944968 -1.231079 7 1 0 -0.358471 0.081464 -1.222643 8 1 0 1.101620 -0.949237 -1.221702 9 1 0 -0.356852 -1.466591 -2.115799 10 6 0 -1.999551 -1.655830 -0.000070 11 1 0 -2.353493 -2.172010 0.893394 12 1 0 -2.353518 -0.623996 0.000185 13 1 0 -2.353407 -2.171535 -0.893845 14 6 0 0.010689 -0.944913 1.231095 15 1 0 -0.357593 0.081870 1.221968 16 1 0 -0.358048 -1.465792 2.115803 17 1 0 1.101504 -0.950236 1.222431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507763 0.000000 3 H 2.128500 1.090860 0.000000 4 H 2.128518 1.090867 1.787234 0.000000 5 H 2.128499 1.090861 1.787230 1.787233 0.000000 6 C 1.507766 2.462187 2.684945 2.684791 3.407184 7 H 2.128507 3.407190 3.679209 3.679553 4.231578 8 H 2.128529 2.685312 3.028856 2.444784 3.679658 9 H 2.128519 2.684458 2.444023 3.027318 3.679125 10 C 1.507772 2.462168 2.684738 3.407187 2.684924 11 H 2.128534 2.684728 3.027701 3.679337 2.444311 12 H 2.128519 3.407177 3.679348 4.231599 3.679339 13 H 2.128533 2.684999 2.444403 3.679434 3.028399 14 C 1.507766 2.462187 3.407184 2.684976 2.684758 15 H 2.128506 3.407190 4.231578 3.679392 3.679370 16 H 2.128518 2.685019 3.679432 3.028454 2.444430 17 H 2.128530 2.684755 3.679354 2.444379 3.027722 6 7 8 9 10 6 C 0.000000 7 H 1.090869 0.000000 8 H 1.090864 1.787235 0.000000 9 H 1.090867 1.787233 1.787234 0.000000 10 C 2.462160 2.684402 3.407186 2.685252 0.000000 11 H 3.407186 3.679112 4.231620 3.679597 1.090869 12 H 2.684968 2.444012 3.679234 3.028866 1.090859 13 H 2.684714 3.027191 3.679499 2.444657 1.090871 14 C 2.462173 2.685248 2.684466 3.407188 2.462160 15 H 2.684688 2.444611 3.027211 3.679459 2.684959 16 H 3.407188 3.679568 3.679184 4.231602 2.684691 17 H 2.685026 3.028913 2.444133 3.679294 3.407186 11 12 13 14 15 11 H 0.000000 12 H 1.787224 0.000000 13 H 1.787238 1.787223 0.000000 14 C 2.684989 2.684698 3.407186 0.000000 15 H 3.028458 2.444324 3.679371 1.090871 0.000000 16 H 2.444346 3.027600 3.679336 1.090867 1.787232 17 H 3.679403 3.679334 4.231620 1.090863 1.787235 16 17 16 H 0.000000 17 H 1.787234 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6248279 4.6248037 4.6247712 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2110132023 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 off. 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: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)4+\DW_NCH34_OPT.chk" B after Tr= -0.000063 0.000018 -0.000007 Rot= 1.000000 0.000003 0.000007 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181263941 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001828 -0.000001089 -0.000000026 2 6 0.000466549 -0.001307536 0.000001954 3 1 0.000138680 0.000236479 0.000363978 4 1 -0.000455026 0.000025016 -0.000000286 5 1 0.000139116 0.000236732 -0.000364210 6 6 0.000463097 0.000655076 -0.001134173 7 1 0.000142889 -0.000432025 0.000025074 8 1 -0.000455686 -0.000016701 0.000020518 9 1 0.000135971 0.000199731 0.000386530 10 6 -0.001390831 -0.000003777 -0.000002505 11 1 0.000176132 0.000210695 -0.000363673 12 1 0.000177806 -0.000420341 -0.000000261 13 1 0.000176219 0.000210231 0.000364605 14 6 0.000459004 0.000657044 0.001134730 15 1 0.000139298 -0.000433761 -0.000022710 16 1 0.000140045 0.000196962 -0.000386594 17 1 -0.000455090 -0.000012734 -0.000022951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390831 RMS 0.000447581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860674 RMS 0.000258208 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= -1.63D-04 DEPred=-1.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3198D-01 Trust test= 1.07D+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 0.06161 0.06161 Eigenvalues --- 0.14444 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34086 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 0.40687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.48939440D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06058 -0.06058 Iteration 1 RMS(Cart)= 0.00087484 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84926 0.00086 0.00032 0.00267 0.00299 2.85225 R2 2.84926 0.00086 0.00032 0.00267 0.00299 2.85225 R3 2.84928 0.00086 0.00032 0.00267 0.00299 2.85227 R4 2.84926 0.00086 0.00032 0.00267 0.00299 2.85225 R5 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06029 R6 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R7 2.06143 -0.00046 0.00008 -0.00121 -0.00113 2.06029 R8 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R9 2.06143 -0.00046 0.00008 -0.00121 -0.00113 2.06030 R10 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R11 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R12 2.06143 -0.00046 0.00008 -0.00121 -0.00113 2.06029 R13 2.06145 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R14 2.06145 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R15 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R16 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 A1 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A4 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91061 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91061 A7 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90052 A8 1.90121 -0.00003 -0.00053 -0.00012 -0.00065 1.90056 A9 1.90119 -0.00003 -0.00053 -0.00015 -0.00068 1.90052 A10 1.91997 0.00003 0.00052 0.00014 0.00066 1.92063 A11 1.91997 0.00003 0.00052 0.00013 0.00065 1.92063 A12 1.91997 0.00003 0.00052 0.00014 0.00066 1.92063 A13 1.90119 -0.00003 -0.00053 -0.00014 -0.00067 1.90052 A14 1.90123 -0.00003 -0.00053 -0.00014 -0.00067 1.90056 A15 1.90121 -0.00003 -0.00053 -0.00014 -0.00067 1.90054 A16 1.91996 0.00003 0.00052 0.00014 0.00065 1.92062 A17 1.91996 0.00003 0.00052 0.00014 0.00066 1.92061 A18 1.91996 0.00003 0.00052 0.00014 0.00066 1.92062 A19 1.90122 -0.00003 -0.00053 -0.00013 -0.00066 1.90056 A20 1.90121 -0.00003 -0.00053 -0.00016 -0.00069 1.90052 A21 1.90122 -0.00003 -0.00053 -0.00013 -0.00066 1.90056 A22 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 A23 1.91996 0.00003 0.00052 0.00014 0.00066 1.92062 A24 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 A25 1.90119 -0.00003 -0.00053 -0.00014 -0.00067 1.90052 A26 1.90121 -0.00003 -0.00053 -0.00014 -0.00067 1.90054 A27 1.90123 -0.00003 -0.00053 -0.00014 -0.00067 1.90056 A28 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 A29 1.91996 0.00003 0.00052 0.00014 0.00065 1.92062 A30 1.91997 0.00003 0.00052 0.00014 0.00066 1.92062 D1 -1.04738 0.00000 -0.00001 -0.00003 -0.00003 -1.04742 D2 1.04702 0.00000 -0.00001 -0.00002 -0.00003 1.04699 D3 3.14141 0.00000 -0.00001 -0.00001 -0.00002 3.14139 D4 1.04700 0.00000 -0.00001 -0.00003 -0.00004 1.04696 D5 3.14140 0.00000 -0.00001 -0.00002 -0.00003 3.14137 D6 -1.04739 0.00000 -0.00001 -0.00002 -0.00002 -1.04742 D7 3.14138 0.00000 -0.00001 -0.00003 -0.00004 3.14134 D8 -1.04741 0.00000 -0.00001 -0.00003 -0.00003 -1.04744 D9 1.04699 0.00000 -0.00001 -0.00002 -0.00003 1.04696 D10 3.14070 0.00000 0.00004 0.00035 0.00039 3.14109 D11 -1.04809 0.00000 0.00004 0.00034 0.00039 -1.04771 D12 1.04632 0.00000 0.00004 0.00035 0.00039 1.04671 D13 1.04631 0.00000 0.00004 0.00035 0.00039 1.04670 D14 3.14070 0.00000 0.00004 0.00034 0.00039 3.14109 D15 -1.04807 0.00000 0.00004 0.00035 0.00039 -1.04768 D16 -1.04805 0.00000 0.00004 0.00036 0.00040 -1.04765 D17 1.04634 0.00000 0.00004 0.00035 0.00040 1.04674 D18 3.14075 0.00000 0.00004 0.00036 0.00040 3.14115 D19 1.04692 0.00000 0.00000 0.00003 0.00003 1.04694 D20 3.14131 0.00000 0.00000 0.00002 0.00002 3.14133 D21 -1.04749 0.00000 0.00000 0.00002 0.00002 -1.04747 D22 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D23 -1.04747 0.00000 0.00000 0.00003 0.00003 -1.04745 D24 1.04691 0.00000 0.00000 0.00002 0.00002 1.04694 D25 -1.04749 0.00000 0.00000 0.00002 0.00002 -1.04747 D26 1.04690 0.00000 0.00000 0.00002 0.00002 1.04692 D27 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D28 3.14131 0.00000 0.00000 0.00003 0.00002 3.14133 D29 -1.04750 0.00000 0.00000 0.00003 0.00003 -1.04748 D30 1.04691 0.00000 0.00000 0.00003 0.00003 1.04694 D31 1.04688 0.00000 0.00000 0.00001 0.00001 1.04689 D32 3.14125 0.00000 0.00000 0.00002 0.00001 3.14126 D33 -1.04752 0.00000 0.00000 0.00002 0.00001 -1.04751 D34 -1.04749 0.00000 0.00000 0.00003 0.00002 -1.04747 D35 1.04689 0.00000 0.00000 0.00003 0.00003 1.04691 D36 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-8.491895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491773 -1.655756 0.000000 2 6 0 0.011438 -3.078745 0.000075 3 1 0 -0.357270 -3.583604 -0.893144 4 1 0 1.101649 -3.067688 -0.000089 5 1 0 -0.357002 -3.583414 0.893512 6 6 0 0.011333 -0.944218 -1.232366 7 1 0 -0.357780 0.081627 -1.223106 8 1 0 1.101542 -0.949168 -1.222547 9 1 0 -0.356764 -1.465816 -2.116178 10 6 0 -2.001128 -1.655869 -0.000096 11 1 0 -2.354194 -2.171859 0.893093 12 1 0 -2.354215 -0.624368 0.000122 13 1 0 -2.354078 -2.171439 -0.893575 14 6 0 0.011176 -0.944144 1.232388 15 1 0 -0.357290 0.081930 1.222621 16 1 0 -0.357683 -1.465230 2.116184 17 1 0 1.101385 -0.949779 1.223105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509343 0.000000 3 H 2.128942 1.090260 0.000000 4 H 2.128978 1.090267 1.786662 0.000000 5 H 2.128942 1.090261 1.786656 1.786661 0.000000 6 C 1.509347 2.464774 2.686502 2.686339 3.408869 7 H 2.128953 3.408877 3.680053 3.680202 4.232328 8 H 2.128977 2.686676 3.029338 2.445922 3.680260 9 H 2.128970 2.686193 2.445575 3.028332 3.680007 10 C 1.509354 2.464750 2.686254 3.408879 2.686469 11 H 2.128987 2.686286 3.028427 3.680100 2.445662 12 H 2.128955 3.408853 3.680053 4.232353 3.680076 13 H 2.128987 2.686537 2.445701 3.680167 3.029137 14 C 1.509347 2.464775 3.408868 2.686554 2.686288 15 H 2.128953 3.408877 4.232328 3.680166 3.680090 16 H 2.128970 2.686559 3.680158 3.029214 2.445738 17 H 2.128977 2.686314 3.680111 2.445760 3.028458 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 H 1.090264 1.786661 0.000000 9 H 1.090267 1.786661 1.786661 0.000000 10 C 2.464738 2.686119 3.408867 2.686606 0.000000 11 H 3.408870 3.679968 4.232377 3.680208 1.090270 12 H 2.686476 2.445500 3.680037 3.029286 1.090259 13 H 2.686265 3.028218 3.680147 2.445798 1.090271 14 C 2.464754 2.686593 2.686192 3.408872 2.464739 15 H 2.686229 2.445727 3.028234 3.680095 2.686482 16 H 3.408873 3.680165 3.680052 4.232362 2.686242 17 H 2.686556 3.029341 2.445652 3.680122 3.408866 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 H 1.786668 1.786651 0.000000 14 C 2.686518 2.686226 3.408870 0.000000 15 H 3.029154 2.445622 3.680098 1.090271 0.000000 16 H 2.445676 3.028350 3.680078 1.090268 1.786661 17 H 3.680137 3.680048 4.232377 1.090263 1.786661 16 17 16 H 0.000000 17 H 1.786661 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177401 4.6176977 4.6176586 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0920102097 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 off. 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\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)4+\DW_NCH34_OPT.chk" B after Tr= -0.000032 0.000007 -0.000004 Rot= 1.000000 0.000002 0.000004 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273127 A.U. after 7 cycles NFock= 7 Conv=0.82D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001105 -0.000000956 -0.000000032 2 6 0.000037178 -0.000100833 0.000000869 3 1 0.000022123 0.000032943 0.000054719 4 1 -0.000068205 0.000001435 0.000000216 5 1 0.000021704 0.000032874 -0.000055233 6 6 0.000036254 0.000051308 -0.000088341 7 1 0.000023678 -0.000063767 0.000002100 8 1 -0.000067891 -0.000002366 0.000000131 9 1 0.000020402 0.000032221 0.000056273 10 6 -0.000109457 -0.000001281 -0.000001109 11 1 0.000024008 0.000032343 -0.000054807 12 1 0.000023728 -0.000063449 -0.000000419 13 1 0.000024094 0.000031563 0.000055612 14 6 0.000034451 0.000052190 0.000088609 15 1 0.000021817 -0.000064682 -0.000000906 16 1 0.000022564 0.000030741 -0.000056319 17 1 -0.000067552 -0.000000285 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109457 RMS 0.000044826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068301 RMS 0.000027251 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= -9.19D-06 DEPred=-8.49D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 8.4853D-01 2.3831D-02 Trust test= 1.08D+00 RLast= 7.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 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 --- 0.14497 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33785 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 0.37563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03510552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09588 -0.10118 0.00530 Iteration 1 RMS(Cart)= 0.00009774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85239 R2 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R3 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R4 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R5 2.06029 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R6 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R7 2.06029 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R8 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R9 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R10 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R12 2.06029 -0.00007 -0.00012 -0.00007 -0.00019 2.06010 R13 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R14 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R16 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 A1 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A8 1.90056 0.00000 -0.00002 -0.00003 -0.00004 1.90052 A9 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A10 1.92063 0.00000 0.00002 0.00002 0.00004 1.92067 A11 1.92063 0.00000 0.00002 0.00002 0.00004 1.92066 A12 1.92063 0.00000 0.00002 0.00002 0.00004 1.92067 A13 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A14 1.90056 0.00000 -0.00002 -0.00002 -0.00004 1.90052 A15 1.90054 0.00000 -0.00002 -0.00002 -0.00004 1.90050 A16 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A17 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A18 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A19 1.90056 0.00000 -0.00002 -0.00002 -0.00004 1.90052 A20 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A21 1.90056 0.00000 -0.00002 -0.00002 -0.00004 1.90051 A22 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A23 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A24 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A25 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A26 1.90054 0.00000 -0.00002 -0.00002 -0.00004 1.90050 A27 1.90056 0.00000 -0.00002 -0.00002 -0.00004 1.90052 A28 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A29 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A30 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 D1 -1.04742 0.00000 0.00000 0.00003 0.00002 -1.04739 D2 1.04699 0.00000 0.00000 0.00003 0.00002 1.04701 D3 3.14139 0.00000 0.00000 0.00003 0.00002 3.14142 D4 1.04696 0.00000 0.00000 0.00003 0.00002 1.04699 D5 3.14137 0.00000 0.00000 0.00003 0.00002 3.14139 D6 -1.04742 0.00000 0.00000 0.00003 0.00002 -1.04739 D7 3.14134 0.00000 0.00000 0.00003 0.00002 3.14136 D8 -1.04744 0.00000 0.00000 0.00003 0.00002 -1.04742 D9 1.04696 0.00000 0.00000 0.00003 0.00002 1.04699 D10 3.14109 0.00000 0.00003 0.00015 0.00018 3.14127 D11 -1.04771 0.00000 0.00003 0.00015 0.00018 -1.04752 D12 1.04671 0.00000 0.00003 0.00015 0.00018 1.04689 D13 1.04670 0.00000 0.00003 0.00015 0.00018 1.04688 D14 3.14109 0.00000 0.00003 0.00015 0.00018 3.14127 D15 -1.04768 0.00000 0.00003 0.00015 0.00018 -1.04750 D16 -1.04765 0.00000 0.00003 0.00015 0.00018 -1.04747 D17 1.04674 0.00000 0.00003 0.00015 0.00018 1.04692 D18 3.14115 0.00000 0.00003 0.00015 0.00018 3.14133 D19 1.04694 0.00000 0.00000 0.00004 0.00005 1.04699 D20 3.14133 0.00000 0.00000 0.00004 0.00004 3.14137 D21 -1.04747 0.00000 0.00000 0.00004 0.00004 -1.04743 D22 3.14135 0.00000 0.00000 0.00004 0.00005 3.14140 D23 -1.04745 0.00000 0.00000 0.00004 0.00004 -1.04740 D24 1.04694 0.00000 0.00000 0.00004 0.00004 1.04698 D25 -1.04747 0.00000 0.00000 0.00004 0.00005 -1.04742 D26 1.04692 0.00000 0.00000 0.00004 0.00004 1.04696 D27 3.14130 0.00000 0.00000 0.00004 0.00004 3.14135 D28 3.14133 0.00000 0.00000 0.00004 0.00004 3.14138 D29 -1.04748 0.00000 0.00000 0.00004 0.00005 -1.04743 D30 1.04694 0.00000 0.00000 0.00004 0.00004 1.04698 D31 1.04689 0.00000 0.00000 0.00004 0.00004 1.04693 D32 3.14126 0.00000 0.00000 0.00004 0.00005 3.14131 D33 -1.04751 0.00000 0.00000 0.00004 0.00004 -1.04746 D34 -1.04747 0.00000 0.00000 0.00004 0.00004 -1.04742 D35 1.04691 0.00000 0.00000 0.00004 0.00005 1.04696 D36 3.14133 0.00000 0.00000 0.00004 0.00004 3.14137 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-8.994975D-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) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -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) 109.4728 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4708 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4728 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4698 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8916 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8941 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8916 -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) 110.0437 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8917 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8939 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8932 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0433 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0431 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0435 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8939 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.892 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8938 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0428 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0434 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0427 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8917 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8932 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.894 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0429 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0433 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0125 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.988 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9884 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9865 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.987 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0125 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 179.9855 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0139 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.9865 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.971 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.0291 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.9718 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.9714 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.9713 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.0278 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0261 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9738 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9748 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9854 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9849 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0159 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9863 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0143 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.985 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0154 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.984 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9833 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 179.985 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.016 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 59.9851 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.9821 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 179.9811 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.0178 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0153 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9836 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.9847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491773 -1.655756 0.000000 2 6 0 0.011438 -3.078745 0.000075 3 1 0 -0.357270 -3.583604 -0.893144 4 1 0 1.101649 -3.067688 -0.000089 5 1 0 -0.357002 -3.583414 0.893512 6 6 0 0.011333 -0.944218 -1.232366 7 1 0 -0.357780 0.081627 -1.223106 8 1 0 1.101542 -0.949168 -1.222547 9 1 0 -0.356764 -1.465816 -2.116178 10 6 0 -2.001128 -1.655869 -0.000096 11 1 0 -2.354194 -2.171859 0.893093 12 1 0 -2.354215 -0.624368 0.000122 13 1 0 -2.354078 -2.171439 -0.893575 14 6 0 0.011176 -0.944144 1.232388 15 1 0 -0.357290 0.081930 1.222621 16 1 0 -0.357683 -1.465230 2.116184 17 1 0 1.101385 -0.949779 1.223105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509343 0.000000 3 H 2.128942 1.090260 0.000000 4 H 2.128978 1.090267 1.786662 0.000000 5 H 2.128942 1.090261 1.786656 1.786661 0.000000 6 C 1.509347 2.464774 2.686502 2.686339 3.408869 7 H 2.128953 3.408877 3.680053 3.680202 4.232328 8 H 2.128977 2.686676 3.029338 2.445922 3.680260 9 H 2.128970 2.686193 2.445575 3.028332 3.680007 10 C 1.509354 2.464750 2.686254 3.408879 2.686469 11 H 2.128987 2.686286 3.028427 3.680100 2.445662 12 H 2.128955 3.408853 3.680053 4.232353 3.680076 13 H 2.128987 2.686537 2.445701 3.680167 3.029137 14 C 1.509347 2.464775 3.408868 2.686554 2.686288 15 H 2.128953 3.408877 4.232328 3.680166 3.680090 16 H 2.128970 2.686559 3.680158 3.029214 2.445738 17 H 2.128977 2.686314 3.680111 2.445760 3.028458 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 H 1.090264 1.786661 0.000000 9 H 1.090267 1.786661 1.786661 0.000000 10 C 2.464738 2.686119 3.408867 2.686606 0.000000 11 H 3.408870 3.679968 4.232377 3.680208 1.090270 12 H 2.686476 2.445500 3.680037 3.029286 1.090259 13 H 2.686265 3.028218 3.680147 2.445798 1.090271 14 C 2.464754 2.686593 2.686192 3.408872 2.464739 15 H 2.686229 2.445727 3.028234 3.680095 2.686482 16 H 3.408873 3.680165 3.680052 4.232362 2.686242 17 H 2.686556 3.029341 2.445652 3.680122 3.408866 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 H 1.786668 1.786651 0.000000 14 C 2.686518 2.686226 3.408870 0.000000 15 H 3.029154 2.445622 3.680098 1.090271 0.000000 16 H 2.445676 3.028350 3.680078 1.090268 1.786661 17 H 3.680137 3.680048 4.232377 1.090263 1.786661 16 17 16 H 0.000000 17 H 1.786661 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177401 4.6176977 4.6176586 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -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 0.29167 0.29167 0.29167 0.29684 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 -- 0.62481 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27498 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63898 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86850 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10492 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40709 2.40709 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47234 2.47833 2.47833 2.47833 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71253 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95955 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20507 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780246 0.240686 -0.028840 -0.028839 -0.028840 0.240689 2 C 0.240686 4.928795 0.390107 0.390106 0.390107 -0.045937 3 H -0.028840 0.390107 0.499914 -0.023034 -0.023034 -0.002993 4 H -0.028839 0.390106 -0.023034 0.499909 -0.023034 -0.002988 5 H -0.028840 0.390107 -0.023034 -0.023034 0.499914 0.003863 6 C 0.240689 -0.045937 -0.002993 -0.002988 0.003863 4.928818 7 H -0.028841 0.003863 0.000010 0.000010 -0.000192 0.390106 8 H -0.028838 -0.002991 -0.000388 0.003155 0.000010 0.390105 9 H -0.028839 -0.002990 0.003157 -0.000389 0.000011 0.390105 10 C 0.240693 -0.045938 -0.002990 0.003863 -0.002993 -0.045941 11 H -0.028838 -0.002990 -0.000389 0.000011 0.003156 0.003863 12 H -0.028840 0.003863 0.000011 -0.000192 0.000010 -0.002994 13 H -0.028839 -0.002992 0.003156 0.000010 -0.000388 -0.002989 14 C 0.240689 -0.045937 0.003863 -0.002992 -0.002990 -0.045938 15 H -0.028841 0.003863 -0.000192 0.000010 0.000010 -0.002989 16 H -0.028839 -0.002992 0.000010 -0.000388 0.003156 0.003863 17 H -0.028838 -0.002989 0.000011 0.003156 -0.000389 -0.002993 7 8 9 10 11 12 1 N -0.028841 -0.028838 -0.028839 0.240693 -0.028838 -0.028840 2 C 0.003863 -0.002991 -0.002990 -0.045938 -0.002990 0.003863 3 H 0.000010 -0.000388 0.003157 -0.002990 -0.000389 0.000011 4 H 0.000010 0.003155 -0.000389 0.003863 0.000011 -0.000192 5 H -0.000192 0.000010 0.000011 -0.002993 0.003156 0.000010 6 C 0.390106 0.390105 0.390105 -0.045941 0.003863 -0.002994 7 H 0.499914 -0.023034 -0.023034 -0.002991 0.000011 0.003157 8 H -0.023034 0.499906 -0.023033 0.003863 -0.000192 0.000010 9 H -0.023034 -0.023033 0.499909 -0.002992 0.000010 -0.000388 10 C -0.002991 0.003863 -0.002992 4.928833 0.390104 0.390106 11 H 0.000011 -0.000192 0.000010 0.390104 0.499906 -0.023034 12 H 0.003157 0.000010 -0.000388 0.390106 -0.023034 0.499910 13 H -0.000390 0.000011 0.003155 0.390104 -0.023034 -0.023034 14 C -0.002992 -0.002990 0.003863 -0.045941 -0.002992 -0.002990 15 H 0.003156 -0.000390 0.000011 -0.002993 -0.000388 0.003156 16 H 0.000010 0.000011 -0.000192 -0.002990 0.003156 -0.000389 17 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 13 14 15 16 17 1 N -0.028839 0.240689 -0.028841 -0.028839 -0.028838 2 C -0.002992 -0.045937 0.003863 -0.002992 -0.002989 3 H 0.003156 0.003863 -0.000192 0.000010 0.000011 4 H 0.000010 -0.002992 0.000010 -0.000388 0.003156 5 H -0.000388 -0.002990 0.000010 0.003156 -0.000389 6 C -0.002989 -0.045938 -0.002989 0.003863 -0.002993 7 H -0.000390 -0.002992 0.003156 0.000010 -0.000388 8 H 0.000011 -0.002990 -0.000390 0.000011 0.003156 9 H 0.003155 0.003863 0.000011 -0.000192 0.000010 10 C 0.390104 -0.045941 -0.002993 -0.002990 0.003863 11 H -0.023034 -0.002992 -0.000388 0.003156 0.000010 12 H -0.023034 -0.002990 0.003156 -0.000389 0.000011 13 H 0.499907 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928818 0.390106 0.390105 0.390105 15 H 0.000010 0.390106 0.499914 -0.023034 -0.023034 16 H 0.000011 0.390105 -0.023034 0.499909 -0.023033 17 H -0.000192 0.390105 -0.023034 -0.023033 0.499906 Mulliken charges: 1 1 N -0.396934 2 C -0.195633 3 H 0.181623 4 H 0.181628 5 H 0.181623 6 C -0.195650 7 H 0.181625 8 H 0.181630 9 H 0.181628 10 C -0.195662 11 H 0.181630 12 H 0.181627 13 H 0.181631 14 C -0.195650 15 H 0.181625 16 H 0.181628 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396934 2 C 0.349242 6 C 0.349233 10 C 0.349226 14 C 0.349233 Electronic spatial extent (au): = 894.5661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3622 Y= -7.9529 Z= 0.0000 Tot= 8.2963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6767 YY= -12.6707 ZZ= -25.8384 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6148 YY= 8.3913 ZZ= -4.7765 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4137 YYY= 105.7394 ZZZ= -0.0001 XYY= 6.7997 XXY= 40.8583 XXZ= 0.0002 XZZ= 13.2756 YZZ= 43.5857 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.3046 YYYY= -555.1170 ZZZZ= -171.5188 XXXY= -60.2895 XXXZ= 0.0012 YYYX= -59.3396 YYYZ= 0.0001 ZZZX= -0.0018 ZZZY= 0.0017 XXYY= -134.8217 XXZZ= -67.1726 YYZZ= -130.6704 XXYZ= -0.0015 YYXZ= 0.0002 ZZXY= -17.8641 N-N= 2.130920102097D+02 E-N=-9.116437217414D+02 KE= 2.120109369242D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|DAW1 1|18-Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||Title Card Required||1,1|N,-0.4917734231,-1.655 756238,0.0000002005|C,0.0114376183,-3.0787446741,0.0000749508|H,-0.357 2702633,-3.5836037574,-0.8931437564|H,1.1016490448,-3.0676884699,-0.00 00891497|H,-0.357001817,-3.5834144929,0.8935121619|C,0.0113333504,-0.9 442183889,-1.2323660572|H,-0.3577800729,0.0816266763,-1.2231055388|H,1 .1015418127,-0.9491678401,-1.222546795|H,-0.3567639188,-1.4658164803,- 2.1161777144|C,-2.0011277945,-1.6558694649,-0.0000963114|H,-2.35419369 43,-2.1718593931,0.8930929995|H,-2.3542150441,-0.6243683694,0.00012229 56|H,-2.3540782468,-2.1714391441,-0.8935748977|C,0.0111760621,-0.94414 39317,1.2323875033|H,-0.3572904556,0.0819296463,1.222621337|H,-0.35768 31996,-1.4652298583,2.1161837375|H,1.1013849919,-0.9497792895,1.223104 9845||Version=EM64W-G09RevD.01|HF=-214.1812731|RMSD=8.213e-010|RMSF=4. 483e-005|Dipole=-0.0000088,0.0000072,0.|Quadrupole=-2.6874866,6.238691 5,-3.5512049,2.9078993,0.,0.0000006|PG=C01 [X(C4H12N1)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:24:27 2013.