Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 488. 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)3CH2CN +\DW_NCH33CH2CN_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; --------------- N(CH3)CH2CN OPT --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.49177 -1.65576 0. C 0.01144 -3.07875 0.00008 H -0.35727 -3.5836 -0.89314 H 1.10165 -3.06769 -0.00009 H -0.357 -3.58341 0.89351 C 0.01133 -0.94422 -1.23237 H -0.35778 0.08163 -1.22311 H 1.10154 -0.94917 -1.22255 H -0.35676 -1.46582 -2.11618 C -2.00113 -1.65587 -0.0001 H -2.35419 -2.17186 0.89309 H -2.35421 -0.62437 0.00012 H -2.35408 -2.17144 -0.89358 C 0.01118 -0.94414 1.23239 H -0.35729 0.08193 1.22262 H 1.10139 -0.94978 1.22311 C -0.50984 -1.68018 2.48075 N -0.89775 -2.22819 3.41021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5093 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,5) 1.0903 estimate D2E/DX2 ! ! R8 R(6,7) 1.0903 estimate D2E/DX2 ! ! R9 R(6,8) 1.0903 estimate D2E/DX2 ! ! R10 R(6,9) 1.0903 estimate D2E/DX2 ! ! R11 R(10,11) 1.0903 estimate D2E/DX2 ! ! R12 R(10,12) 1.0903 estimate D2E/DX2 ! ! R13 R(10,13) 1.0903 estimate D2E/DX2 ! ! R14 R(14,15) 1.0903 estimate D2E/DX2 ! ! R15 R(14,16) 1.0903 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4728 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4708 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4728 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4698 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4713 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4698 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8916 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.894 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8916 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0438 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0438 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0438 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8918 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8939 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8932 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0433 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.043 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0434 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8939 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.892 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8938 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0428 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0434 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0427 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8916 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8939 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8932 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0432 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.043 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0436 estimate D2E/DX2 ! ! A31 L(14,17,18,5,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0125 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.988 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.9885 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9865 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9871 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0125 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.9855 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.014 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.9865 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.971 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0291 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.9718 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9714 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9713 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0278 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0261 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9738 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9748 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9854 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9849 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0159 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9863 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0142 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.985 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0154 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9841 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9833 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.985 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 59.9852 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.016 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.982 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0178 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9811 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0154 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 179.9848 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9836 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. 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 1.101385 -0.949779 1.223105 17 6 0 -0.509836 -1.680177 2.480748 18 7 0 -0.897754 -2.228187 3.410208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509344 0.000000 3 H 2.128942 1.090261 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 2.464775 2.686503 2.686340 3.408868 7 H 2.128953 3.408877 3.680053 3.680202 4.232328 8 H 2.128976 2.686676 3.029339 2.445921 3.680259 9 H 2.128970 2.686194 2.445575 3.028332 3.680008 10 C 1.509355 2.464751 2.686255 3.408879 2.686469 11 H 2.128988 2.686287 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 3.029136 14 C 1.509347 2.464775 3.408869 2.686554 2.686287 15 H 2.128953 3.408877 4.232328 3.680165 3.680090 16 H 2.128977 2.686314 3.680111 2.445760 3.028458 17 C 2.480934 2.895075 3.876784 3.267510 2.482939 18 N 3.481669 3.630301 4.544020 4.041349 2.909092 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 H 1.090264 1.786662 0.000000 9 H 1.090268 1.786661 1.786661 0.000000 10 C 2.464738 2.686120 3.408867 2.686607 0.000000 11 H 3.408870 3.679968 4.232377 3.680209 1.090270 12 H 2.686475 2.445500 3.680037 3.029286 1.090259 13 H 2.686265 3.028218 3.680147 2.445797 1.090271 14 C 2.464754 2.686594 2.686192 3.408873 2.464739 15 H 2.686229 2.445727 3.028234 3.680095 2.686482 16 H 2.686556 3.029341 2.445652 3.680123 3.408866 17 C 3.821056 4.104340 4.104303 4.604466 2.894672 18 N 4.901888 5.205229 5.205333 5.604893 3.629760 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 3.408871 0.000000 15 H 3.029155 2.445623 3.680098 1.090271 0.000000 16 H 3.680138 3.680048 4.232377 1.090263 1.786661 17 C 2.482751 3.266492 3.876676 1.540000 2.170524 18 N 2.908653 4.040074 4.543859 2.686600 3.227116 16 17 18 16 H 0.000000 17 C 2.170525 0.000000 18 N 3.227120 1.146600 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5530271 1.7519085 1.7425161 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1215026408 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137506. 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) = -306.389464327 A.U. after 15 cycles NFock= 15 Conv=0.45D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66929 -14.51079 -10.47761 -10.43073 -10.42416 Alpha occ. eigenvalues -- -10.42415 -10.40312 -1.21960 -1.08076 -0.96650 Alpha occ. eigenvalues -- -0.94145 -0.93893 -0.83225 -0.73744 -0.72615 Alpha occ. eigenvalues -- -0.71924 -0.66561 -0.65257 -0.61851 -0.60758 Alpha occ. eigenvalues -- -0.60072 -0.59330 -0.59256 -0.59093 -0.52288 Alpha occ. eigenvalues -- -0.51104 -0.50476 Alpha virt. eigenvalues -- -0.17319 -0.13419 -0.12153 -0.08266 -0.07826 Alpha virt. eigenvalues -- -0.07627 -0.06225 -0.04293 -0.03636 -0.03446 Alpha virt. eigenvalues -- -0.03383 -0.02310 -0.02085 0.00517 0.00838 Alpha virt. eigenvalues -- 0.02432 0.02470 0.03321 0.17774 0.27888 Alpha virt. eigenvalues -- 0.27972 0.28968 0.29759 0.34499 0.36081 Alpha virt. eigenvalues -- 0.38667 0.41797 0.44372 0.47545 0.49210 Alpha virt. eigenvalues -- 0.52408 0.52444 0.54811 0.57868 0.58993 Alpha virt. eigenvalues -- 0.60710 0.62001 0.63302 0.63709 0.67032 Alpha virt. eigenvalues -- 0.67794 0.68361 0.69601 0.71478 0.72655 Alpha virt. eigenvalues -- 0.73246 0.74747 0.77713 0.77855 0.79322 Alpha virt. eigenvalues -- 0.81545 0.82374 0.99440 1.02820 1.10589 Alpha virt. eigenvalues -- 1.24772 1.24959 1.26393 1.27078 1.29270 Alpha virt. eigenvalues -- 1.31099 1.34964 1.38041 1.45048 1.51256 Alpha virt. eigenvalues -- 1.55821 1.60507 1.60641 1.61590 1.63329 Alpha virt. eigenvalues -- 1.65598 1.66539 1.68258 1.68646 1.75195 Alpha virt. eigenvalues -- 1.77613 1.81577 1.82483 1.83000 1.83965 Alpha virt. eigenvalues -- 1.85723 1.86131 1.89133 1.89319 1.89464 Alpha virt. eigenvalues -- 1.90950 1.92496 1.94151 1.94320 2.07451 Alpha virt. eigenvalues -- 2.10085 2.11432 2.17345 2.20832 2.21613 Alpha virt. eigenvalues -- 2.30629 2.38347 2.40953 2.44172 2.44183 Alpha virt. eigenvalues -- 2.45498 2.46774 2.47472 2.49866 2.52096 Alpha virt. eigenvalues -- 2.61478 2.65473 2.66438 2.66757 2.70548 Alpha virt. eigenvalues -- 2.70715 2.73679 2.74168 2.78832 2.93771 Alpha virt. eigenvalues -- 2.98926 3.02910 3.03277 3.14617 3.19350 Alpha virt. eigenvalues -- 3.19856 3.21688 3.21913 3.23589 3.29810 Alpha virt. eigenvalues -- 3.31626 3.90135 3.97786 4.05430 4.30925 Alpha virt. eigenvalues -- 4.32668 4.33414 4.52248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840504 0.231386 -0.027871 -0.030096 -0.028269 0.235585 2 C 0.231386 4.963332 0.389426 0.388394 0.387299 -0.044176 3 H -0.027871 0.389426 0.490100 -0.022573 -0.020089 -0.002878 4 H -0.030096 0.388394 -0.022573 0.497981 -0.021651 -0.002783 5 H -0.028269 0.387299 -0.020089 -0.021651 0.467046 0.003528 6 C 0.235585 -0.044176 -0.002878 -0.002783 0.003528 4.927250 7 H -0.029003 0.003821 0.000035 0.000008 -0.000178 0.389226 8 H -0.029002 -0.002988 -0.000410 0.003141 0.000026 0.389222 9 H -0.027207 -0.003098 0.002887 -0.000382 -0.000001 0.392148 10 C 0.231387 -0.044947 -0.003280 0.003754 -0.002993 -0.044181 11 H -0.028267 -0.002988 -0.000342 0.000040 0.002547 0.003527 12 H -0.030099 0.003754 0.000034 -0.000195 0.000040 -0.002788 13 H -0.027871 -0.003283 0.003165 0.000034 -0.000341 -0.002873 14 C 0.223826 -0.045245 0.004007 -0.001402 -0.006684 -0.044897 15 H -0.030542 0.003662 -0.000152 0.000018 0.000121 -0.002051 16 H -0.030538 -0.002904 -0.000042 0.003165 -0.000298 -0.002056 17 C -0.036138 -0.008123 0.000204 -0.001173 0.011556 0.003845 18 N -0.000576 -0.002290 0.000035 -0.000012 0.002687 -0.000048 7 8 9 10 11 12 1 N -0.029003 -0.029002 -0.027207 0.231387 -0.028267 -0.030099 2 C 0.003821 -0.002988 -0.003098 -0.044947 -0.002988 0.003754 3 H 0.000035 -0.000410 0.002887 -0.003280 -0.000342 0.000034 4 H 0.000008 0.003141 -0.000382 0.003754 0.000040 -0.000195 5 H -0.000178 0.000026 -0.000001 -0.002993 0.002547 0.000040 6 C 0.389226 0.389222 0.392148 -0.044181 0.003527 -0.002788 7 H 0.496193 -0.023289 -0.022043 -0.002988 0.000026 0.003143 8 H -0.023289 0.496196 -0.022043 0.003821 -0.000178 0.000008 9 H -0.022043 -0.022043 0.484659 -0.003101 -0.000001 -0.000380 10 C -0.002988 0.003821 -0.003101 4.963385 0.387296 0.388397 11 H 0.000026 -0.000178 -0.000001 0.387296 0.467029 -0.021649 12 H 0.003143 0.000008 -0.000380 0.388397 -0.021649 0.497976 13 H -0.000412 0.000035 0.002885 0.389419 -0.020088 -0.022573 14 C -0.002848 -0.002843 0.003560 -0.045247 -0.006688 -0.001396 15 H 0.003219 -0.000416 -0.000035 -0.002907 -0.000297 0.003164 16 H -0.000414 0.003219 -0.000035 0.003663 0.000121 0.000019 17 C 0.000077 0.000078 -0.000188 -0.008125 0.011556 -0.001178 18 N 0.000001 0.000001 0.000000 -0.002294 0.002689 -0.000013 13 14 15 16 17 18 1 N -0.027871 0.223826 -0.030542 -0.030538 -0.036138 -0.000576 2 C -0.003283 -0.045245 0.003662 -0.002904 -0.008123 -0.002290 3 H 0.003165 0.004007 -0.000152 -0.000042 0.000204 0.000035 4 H 0.000034 -0.001402 0.000018 0.003165 -0.001173 -0.000012 5 H -0.000341 -0.006684 0.000121 -0.000298 0.011556 0.002687 6 C -0.002873 -0.044897 -0.002051 -0.002056 0.003845 -0.000048 7 H -0.000412 -0.002848 0.003219 -0.000414 0.000077 0.000001 8 H 0.000035 -0.002843 -0.000416 0.003219 0.000078 0.000001 9 H 0.002885 0.003560 -0.000035 -0.000035 -0.000188 0.000000 10 C 0.389419 -0.045247 -0.002907 0.003663 -0.008125 -0.002294 11 H -0.020088 -0.006688 -0.000297 0.000121 0.011556 0.002689 12 H -0.022573 -0.001396 0.003164 0.000019 -0.001178 -0.000013 13 H 0.490106 0.004007 -0.000043 -0.000152 0.000205 0.000035 14 C 0.004007 5.031256 0.387283 0.387276 0.265053 -0.065545 15 H -0.000043 0.387283 0.466746 -0.020670 -0.027035 -0.000217 16 H -0.000152 0.387276 -0.020670 0.466737 -0.027026 -0.000216 17 C 0.000205 0.265053 -0.027035 -0.027026 4.681985 0.792439 18 N 0.000035 -0.065545 -0.000217 -0.000216 0.792439 6.664743 Mulliken charges: 1 1 N -0.407209 2 C -0.211034 3 H 0.187745 4 H 0.183733 5 H 0.205653 6 C -0.195600 7 H 0.185426 8 H 0.185423 9 H 0.192376 10 C -0.211059 11 H 0.205667 12 H 0.183735 13 H 0.187746 14 C -0.083472 15 H 0.220151 16 H 0.220153 17 C 0.341988 18 N -0.391420 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.407209 2 C 0.366097 6 C 0.367625 10 C 0.366088 14 C 0.356832 17 C 0.341988 18 N -0.391420 Electronic spatial extent (au): = 1534.6260 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5263 Y= -6.7721 Z= -2.3306 Tot= 7.3227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3543 YY= -25.4688 ZZ= -45.4570 XY= 1.8970 XZ= 3.6142 YZ= 7.3434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7391 YY= 9.6245 ZZ= -10.3637 XY= 1.8970 XZ= 3.6142 YZ= 7.3434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.8899 YYY= 170.9852 ZZZ= -130.7662 XYY= 18.6116 XXY= 61.1424 XXZ= -32.5663 XZZ= 33.4433 YZZ= 90.9093 YYZ= -48.3090 XYZ= -8.8476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.1421 YYYY= -811.9151 ZZZZ= -884.3095 XXXY= -104.6394 XXXZ= 71.8574 YYYX= -114.4814 YYYZ= 227.7294 ZZZX= 116.5884 ZZZY= 290.2395 XXYY= -185.1319 XXZZ= -179.0813 YYZZ= -334.6816 XXYZ= 68.6701 YYXZ= 43.9152 ZZXY= -64.6405 N-N= 3.161215026408D+02 E-N=-1.330484207985D+03 KE= 3.033893071379D+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 -0.002341308 -0.003304025 -0.003438904 2 6 0.000989867 -0.004096955 -0.000482274 3 1 -0.000066929 0.000924270 -0.000058011 4 1 0.000227412 0.000055789 -0.000249001 5 1 0.000217981 -0.000132688 -0.000785656 6 6 0.001959240 0.002772514 0.000768751 7 1 -0.000233117 0.000189896 -0.000356298 8 1 0.000257274 -0.000159396 -0.000358480 9 1 -0.000132834 -0.000185019 0.000932913 10 6 -0.004196420 -0.000439152 -0.000486940 11 1 -0.000187720 0.000164719 -0.000787187 12 1 -0.000023294 0.000233715 -0.000249183 13 1 0.000894987 0.000245520 -0.000057712 14 6 -0.013898077 -0.019629825 0.031995127 15 1 -0.000414015 0.000846349 0.000834183 16 1 0.000936048 -0.000107334 0.000834680 17 6 0.027259748 0.038515418 -0.053972840 18 7 -0.011248841 -0.015893796 0.025916831 ------------------------------------------------------------------- Cartesian Forces: Max 0.053972840 RMS 0.012077555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038971773 RMS 0.005837716 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04747 0.05044 0.05044 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05833 0.06082 0.14391 0.14391 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22535 0.28519 0.31415 0.31416 0.31416 Eigenvalues --- 0.31416 0.34781 0.34781 0.34781 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34783 0.34783 1.36980 RFO step: Lambda=-7.73033027D-03 EMin= 2.45223201D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04813035 RMS(Int)= 0.00086559 Iteration 2 RMS(Cart)= 0.00157544 RMS(Int)= 0.00010972 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00010971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00352 0.00000 0.01093 0.01093 2.86318 R2 2.85225 0.00105 0.00000 0.00325 0.00325 2.85550 R3 2.85227 0.00351 0.00000 0.01091 0.01091 2.86318 R4 2.85225 0.00722 0.00000 0.02242 0.02242 2.87467 R5 2.06029 -0.00036 0.00000 -0.00101 -0.00101 2.05929 R6 2.06031 0.00023 0.00000 0.00064 0.00064 2.06095 R7 2.06029 -0.00066 0.00000 -0.00184 -0.00184 2.05845 R8 2.06031 0.00025 0.00000 0.00072 0.00072 2.06103 R9 2.06030 0.00025 0.00000 0.00072 0.00072 2.06102 R10 2.06031 -0.00062 0.00000 -0.00175 -0.00175 2.05856 R11 2.06031 -0.00066 0.00000 -0.00186 -0.00186 2.05845 R12 2.06029 0.00023 0.00000 0.00064 0.00064 2.06093 R13 2.06031 -0.00036 0.00000 -0.00101 -0.00101 2.05930 R14 2.06031 0.00093 0.00000 0.00261 0.00261 2.06293 R15 2.06030 0.00093 0.00000 0.00261 0.00261 2.06291 R16 2.91018 -0.03897 0.00000 -0.13305 -0.13305 2.77713 R17 2.16676 0.03241 0.00000 0.02353 0.02353 2.19029 A1 1.91066 0.00028 0.00000 -0.00690 -0.00674 1.90392 A2 1.91063 -0.00104 0.00000 0.00521 0.00480 1.91542 A3 1.91066 0.00180 0.00000 0.02061 0.02022 1.93088 A4 1.91061 0.00028 0.00000 -0.00689 -0.00673 1.90388 A5 1.91063 -0.00312 0.00000 -0.03264 -0.03247 1.87817 A6 1.91061 0.00180 0.00000 0.02062 0.02024 1.93084 A7 1.90052 -0.00144 0.00000 -0.01009 -0.01009 1.89042 A8 1.90056 0.00002 0.00000 0.00023 0.00021 1.90077 A9 1.90052 0.00096 0.00000 0.00708 0.00708 1.90760 A10 1.92063 0.00032 0.00000 -0.00089 -0.00091 1.91972 A11 1.92063 0.00020 0.00000 0.00090 0.00092 1.92154 A12 1.92063 -0.00006 0.00000 0.00270 0.00268 1.92331 A13 1.90052 0.00053 0.00000 0.00397 0.00396 1.90448 A14 1.90056 0.00053 0.00000 0.00397 0.00396 1.90452 A15 1.90054 -0.00134 0.00000 -0.00960 -0.00960 1.89094 A16 1.92062 -0.00007 0.00000 0.00290 0.00287 1.92349 A17 1.92061 0.00017 0.00000 -0.00063 -0.00063 1.91998 A18 1.92062 0.00017 0.00000 -0.00064 -0.00064 1.91998 A19 1.90056 0.00095 0.00000 0.00701 0.00700 1.90756 A20 1.90052 0.00002 0.00000 0.00024 0.00022 1.90074 A21 1.90055 -0.00144 0.00000 -0.01008 -0.01008 1.89047 A22 1.92061 -0.00006 0.00000 0.00271 0.00269 1.92330 A23 1.92062 0.00020 0.00000 0.00093 0.00095 1.92157 A24 1.92061 0.00032 0.00000 -0.00087 -0.00090 1.91971 A25 1.90052 -0.00102 0.00000 -0.00418 -0.00430 1.89622 A26 1.90056 -0.00102 0.00000 -0.00418 -0.00430 1.89626 A27 1.90054 0.01177 0.00000 0.05210 0.05192 1.95247 A28 1.92062 -0.00037 0.00000 -0.00836 -0.00841 1.91221 A29 1.92061 -0.00458 0.00000 -0.01721 -0.01739 1.90322 A30 1.92062 -0.00458 0.00000 -0.01722 -0.01740 1.90322 A31 3.14159 -0.00114 0.00000 -0.01963 -0.01963 3.12197 A32 3.14159 0.00065 0.00000 0.01112 0.01112 3.15272 D1 -1.04742 -0.00062 0.00000 -0.00008 -0.00013 -1.04755 D2 1.04699 -0.00108 0.00000 -0.00700 -0.00704 1.03995 D3 3.14139 -0.00058 0.00000 0.00061 0.00058 -3.14121 D4 1.04696 -0.00074 0.00000 -0.00956 -0.00956 1.03740 D5 3.14137 -0.00120 0.00000 -0.01648 -0.01646 3.12490 D6 -1.04742 -0.00069 0.00000 -0.00887 -0.00884 -1.05626 D7 3.14134 0.00193 0.00000 0.03150 0.03152 -3.11033 D8 -1.04744 0.00147 0.00000 0.02459 0.02461 -1.02283 D9 1.04696 0.00198 0.00000 0.03220 0.03223 1.07920 D10 3.14109 -0.00073 0.00000 -0.00502 -0.00515 3.13594 D11 -1.04771 -0.00019 0.00000 0.00320 0.00309 -1.04461 D12 1.04671 -0.00046 0.00000 -0.00092 -0.00103 1.04567 D13 1.04670 0.00019 0.00000 -0.00296 -0.00285 1.04384 D14 3.14109 0.00074 0.00000 0.00526 0.00539 -3.13671 D15 -1.04768 0.00046 0.00000 0.00115 0.00126 -1.04642 D16 -1.04765 -0.00027 0.00000 -0.00400 -0.00401 -1.05166 D17 1.04674 0.00027 0.00000 0.00422 0.00423 1.05097 D18 3.14115 0.00000 0.00000 0.00011 0.00011 3.14126 D19 1.04694 0.00069 0.00000 0.00892 0.00889 1.05584 D20 3.14133 0.00120 0.00000 0.01650 0.01649 -3.12537 D21 -1.04747 0.00074 0.00000 0.00961 0.00961 -1.03786 D22 3.14135 0.00058 0.00000 -0.00057 -0.00054 3.14082 D23 -1.04745 0.00108 0.00000 0.00702 0.00706 -1.04039 D24 1.04694 0.00062 0.00000 0.00013 0.00018 1.04712 D25 -1.04747 -0.00198 0.00000 -0.03214 -0.03218 -1.07964 D26 1.04692 -0.00148 0.00000 -0.02455 -0.02458 1.02234 D27 3.14130 -0.00193 0.00000 -0.03144 -0.03146 3.10984 D28 3.14133 -0.00129 0.00000 -0.02331 -0.02355 3.11778 D29 1.04694 0.00036 0.00000 -0.00822 -0.00839 1.03855 D30 -1.04748 -0.00047 0.00000 -0.01576 -0.01596 -1.06344 D31 1.04688 -0.00083 0.00000 -0.00749 -0.00753 1.03936 D32 -1.04751 0.00083 0.00000 0.00760 0.00764 -1.03987 D33 3.14126 0.00000 0.00000 0.00006 0.00006 3.14133 D34 -1.04747 -0.00036 0.00000 0.00831 0.00848 -1.03899 D35 3.14133 0.00129 0.00000 0.02341 0.02364 -3.11822 D36 1.04691 0.00047 0.00000 0.01587 0.01607 1.06298 Item Value Threshold Converged? Maximum Force 0.038972 0.000450 NO RMS Force 0.005838 0.000300 NO Maximum Displacement 0.193475 0.001800 NO RMS Displacement 0.047339 0.001200 NO Predicted change in Energy=-4.002538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.507413 -1.677851 0.012227 2 6 0 0.001520 -3.104576 -0.020376 3 1 0 -0.359437 -3.576078 -0.934107 4 1 0 1.092020 -3.091010 -0.013484 5 1 0 -0.373436 -3.640515 0.850668 6 6 0 0.014929 -0.939130 -1.198050 7 1 0 -0.355835 0.086370 -1.178121 8 1 0 1.105360 -0.945960 -1.177638 9 1 0 -0.344301 -1.448016 -2.091723 10 6 0 -2.022182 -1.673841 -0.020582 11 1 0 -2.402478 -2.206353 0.850248 12 1 0 -2.373036 -0.641244 -0.013358 13 1 0 -2.346241 -2.171039 -0.934534 14 6 0 0.003792 -0.954536 1.248983 15 1 0 -0.361027 0.074129 1.227450 16 1 0 1.095235 -0.955780 1.227899 17 6 0 -0.452676 -1.599440 2.488113 18 7 0 -0.825356 -2.125804 3.451155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515130 0.000000 3 H 2.126196 1.089728 0.000000 4 H 2.134447 1.090606 1.785935 0.000000 5 H 2.138454 1.089285 1.785993 1.787813 0.000000 6 C 1.511065 2.465005 2.676435 2.682146 3.412558 7 H 2.133630 3.413241 3.670569 3.680816 4.243344 8 H 2.133654 2.686511 3.020341 2.440630 3.682593 9 H 2.122742 2.674745 2.422592 3.013557 3.669546 10 C 1.515130 2.478381 2.686588 3.421502 2.710212 11 H 2.138426 2.709981 3.038764 3.706773 2.484720 12 H 2.134422 3.421486 3.676358 4.243579 3.706828 13 H 2.126236 2.686849 2.433419 3.676455 3.039452 14 C 1.521210 2.496788 3.430786 2.709720 2.741430 15 H 2.137201 3.434046 4.242209 3.697211 3.733724 16 H 2.137224 2.715093 3.695443 2.469869 3.083359 17 C 2.477733 2.960447 3.953148 3.296795 2.617918 18 N 3.482524 3.700438 4.642294 4.075742 3.043207 6 7 8 9 10 6 C 0.000000 7 H 1.090648 0.000000 8 H 1.090644 1.789077 0.000000 9 H 1.089341 1.785817 1.785814 0.000000 10 C 2.464964 2.686066 3.413226 2.675053 0.000000 11 H 3.412511 3.682337 4.243329 3.669654 1.089284 12 H 2.682276 2.440326 3.680711 3.014340 1.090599 13 H 2.676222 3.019428 3.670623 2.422729 1.089737 14 C 2.447106 2.665267 2.664960 3.394850 2.496751 15 H 2.655388 2.405608 2.995884 3.651591 2.715220 16 H 2.655667 2.996767 2.405579 3.651637 3.434036 17 C 3.773918 4.036410 4.036365 4.583621 2.960141 18 N 4.871281 5.152121 5.152225 5.604847 3.699949 11 12 13 14 15 11 H 0.000000 12 H 1.787806 0.000000 13 H 1.786017 1.785933 0.000000 14 C 2.741564 2.709422 3.430784 0.000000 15 H 3.083894 2.469725 3.695406 1.091653 0.000000 16 H 3.733704 3.697100 4.242255 1.091647 1.783650 17 C 2.617761 3.295949 3.953078 1.469595 2.097261 18 N 3.042781 4.074565 4.642133 2.628482 3.162304 16 17 18 16 H 0.000000 17 C 2.097252 0.000000 18 N 3.162355 1.159051 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4649878 1.7485456 1.7323174 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5708800104 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2CN +\DW_NCH33CH2CN_OPT.chk" B after Tr= 0.002590 0.003640 -0.043001 Rot= 0.999962 0.007123 -0.005039 0.000002 Ang= 1.00 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=85137506. 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) = -306.393527752 A.U. after 14 cycles NFock= 14 Conv=0.25D-09 -V/T= 2.0099 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 0.000163018 0.000231529 -0.002605741 2 6 0.000188157 -0.000072872 0.000872327 3 1 -0.000158212 0.000309037 -0.000055264 4 1 -0.000098008 0.000265483 0.000057163 5 1 -0.000308056 0.000384948 0.000565074 6 6 0.000543235 0.000768331 -0.000748248 7 1 -0.000057945 -0.000221212 -0.000032114 8 1 -0.000188461 -0.000129711 -0.000032724 9 1 0.000115622 0.000166209 -0.000355173 10 6 -0.000135799 0.000149738 0.000876603 11 1 0.000466627 -0.000156877 0.000574106 12 1 0.000283773 -0.000003803 0.000054575 13 1 0.000347941 -0.000045094 -0.000054720 14 6 -0.003143712 -0.004444396 0.010406206 15 1 0.000502837 0.001269053 -0.002403032 16 1 0.001030769 0.000897879 -0.002406850 17 6 0.000776437 0.001101916 -0.005873036 18 7 -0.000328223 -0.000470160 0.001160849 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406206 RMS 0.001938696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390066 RMS 0.000879584 Search for a local minimum. Step number 2 out of a maximum of 95 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= -4.06D-03 DEPred=-4.00D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.5021D-01 Trust test= 1.02D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00246 0.04743 Eigenvalues --- 0.04843 0.04962 0.05044 0.05074 0.05506 Eigenvalues --- 0.05790 0.05791 0.05798 0.05885 0.05893 Eigenvalues --- 0.05896 0.06017 0.14237 0.14617 0.15828 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.23257 0.25911 0.31377 0.31416 0.31416 Eigenvalues --- 0.31999 0.34772 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34783 0.34905 1.35975 RFO step: Lambda=-4.99218238D-04 EMin= 2.45283730D-03 Quartic linear search produced a step of 0.02085. Iteration 1 RMS(Cart)= 0.01334291 RMS(Int)= 0.00009671 Iteration 2 RMS(Cart)= 0.00009842 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86318 -0.00099 0.00023 -0.00269 -0.00246 2.86072 R2 2.85550 0.00136 0.00007 0.00458 0.00465 2.86015 R3 2.86318 -0.00099 0.00023 -0.00269 -0.00247 2.86071 R4 2.87467 -0.00045 0.00047 -0.00038 0.00008 2.87475 R5 2.05929 -0.00004 -0.00002 -0.00015 -0.00017 2.05911 R6 2.06095 -0.00009 0.00001 -0.00024 -0.00023 2.06072 R7 2.05845 0.00037 -0.00004 0.00099 0.00095 2.05940 R8 2.06103 -0.00019 0.00001 -0.00052 -0.00051 2.06052 R9 2.06102 -0.00019 0.00001 -0.00052 -0.00050 2.06052 R10 2.05856 0.00018 -0.00004 0.00043 0.00039 2.05895 R11 2.05845 0.00037 -0.00004 0.00100 0.00096 2.05941 R12 2.06093 -0.00009 0.00001 -0.00025 -0.00023 2.06070 R13 2.05930 -0.00004 -0.00002 -0.00016 -0.00018 2.05913 R14 2.06293 0.00108 0.00005 0.00328 0.00333 2.06626 R15 2.06291 0.00108 0.00005 0.00328 0.00333 2.06625 R16 2.77713 -0.00439 -0.00277 -0.02211 -0.02488 2.75225 R17 2.19029 0.00128 0.00049 0.00213 0.00262 2.19291 A1 1.90392 0.00028 -0.00014 0.00928 0.00916 1.91309 A2 1.91542 0.00015 0.00010 -0.00305 -0.00313 1.91229 A3 1.93088 -0.00067 0.00042 -0.01115 -0.01083 1.92006 A4 1.90388 0.00029 -0.00014 0.00931 0.00920 1.91308 A5 1.87817 0.00065 -0.00068 0.00758 0.00698 1.88514 A6 1.93084 -0.00067 0.00042 -0.01117 -0.01085 1.91999 A7 1.89042 -0.00029 -0.00021 -0.00188 -0.00210 1.88833 A8 1.90077 -0.00019 0.00000 -0.00119 -0.00119 1.89958 A9 1.90760 -0.00084 0.00015 -0.00546 -0.00532 1.90228 A10 1.91972 0.00033 -0.00002 0.00298 0.00296 1.92267 A11 1.92154 0.00055 0.00002 0.00349 0.00351 1.92505 A12 1.92331 0.00041 0.00006 0.00188 0.00193 1.92524 A13 1.90448 -0.00013 0.00008 -0.00066 -0.00058 1.90390 A14 1.90452 -0.00013 0.00008 -0.00067 -0.00059 1.90392 A15 1.89094 0.00056 -0.00020 0.00317 0.00297 1.89392 A16 1.92349 0.00012 0.00006 0.00075 0.00081 1.92430 A17 1.91998 -0.00021 -0.00001 -0.00127 -0.00128 1.91870 A18 1.91998 -0.00021 -0.00001 -0.00127 -0.00128 1.91870 A19 1.90756 -0.00084 0.00015 -0.00547 -0.00533 1.90223 A20 1.90074 -0.00019 0.00000 -0.00120 -0.00120 1.89954 A21 1.89047 -0.00030 -0.00021 -0.00191 -0.00213 1.88834 A22 1.92330 0.00041 0.00006 0.00188 0.00192 1.92523 A23 1.92157 0.00055 0.00002 0.00356 0.00357 1.92514 A24 1.91971 0.00033 -0.00002 0.00297 0.00295 1.92266 A25 1.89622 -0.00172 -0.00009 -0.01415 -0.01439 1.88183 A26 1.89626 -0.00172 -0.00009 -0.01417 -0.01440 1.88185 A27 1.95247 -0.00222 0.00108 -0.00375 -0.00266 1.94981 A28 1.91221 0.00045 -0.00018 -0.00871 -0.00922 1.90299 A29 1.90322 0.00261 -0.00036 0.02014 0.01978 1.92301 A30 1.90322 0.00261 -0.00036 0.02015 0.01980 1.92302 A31 3.12197 0.00032 -0.00041 0.00573 0.00532 3.12728 A32 3.15272 -0.00018 0.00023 -0.00322 -0.00299 3.14972 D1 -1.04755 -0.00008 0.00000 -0.01182 -0.01183 -1.05938 D2 1.03995 0.00004 -0.00015 -0.01002 -0.01018 1.02978 D3 -3.14121 -0.00008 0.00001 -0.01174 -0.01173 3.13024 D4 1.03740 0.00054 -0.00020 0.00335 0.00315 1.04055 D5 3.12490 0.00066 -0.00034 0.00515 0.00480 3.12970 D6 -1.05626 0.00054 -0.00018 0.00343 0.00324 -1.05302 D7 -3.11033 -0.00065 0.00066 -0.02015 -0.01948 -3.12980 D8 -1.02283 -0.00053 0.00051 -0.01835 -0.01782 -1.04065 D9 1.07920 -0.00065 0.00067 -0.02007 -0.01938 1.05982 D10 3.13594 0.00027 -0.00011 0.00378 0.00367 3.13961 D11 -1.04461 0.00026 0.00006 0.00388 0.00395 -1.04067 D12 1.04567 0.00026 -0.00002 0.00383 0.00381 1.04948 D13 1.04384 -0.00026 -0.00006 -0.00362 -0.00368 1.04016 D14 -3.13671 -0.00027 0.00011 -0.00352 -0.00341 -3.14012 D15 -1.04642 -0.00026 0.00003 -0.00357 -0.00355 -1.04997 D16 -1.05166 0.00001 -0.00008 0.00009 0.00000 -1.05166 D17 1.05097 -0.00001 0.00009 0.00019 0.00028 1.05125 D18 3.14126 0.00000 0.00000 0.00014 0.00014 3.14140 D19 1.05584 -0.00053 0.00019 -0.00247 -0.00228 1.05356 D20 -3.12537 -0.00065 0.00034 -0.00421 -0.00386 -3.12923 D21 -1.03786 -0.00053 0.00020 -0.00244 -0.00224 -1.04010 D22 3.14082 0.00008 -0.00001 0.01268 0.01268 -3.12969 D23 -1.04039 -0.00004 0.00015 0.01094 0.01110 -1.02929 D24 1.04712 0.00008 0.00000 0.01271 0.01272 1.05984 D25 -1.07964 0.00065 -0.00067 0.02101 0.02032 -1.05932 D26 1.02234 0.00053 -0.00051 0.01927 0.01875 1.04108 D27 3.10984 0.00065 -0.00066 0.02104 0.02037 3.13021 D28 3.11778 -0.00036 -0.00049 -0.00358 -0.00402 3.11376 D29 1.03855 0.00107 -0.00017 0.02315 0.02283 1.06139 D30 -1.06344 0.00036 -0.00033 0.00978 0.00940 -1.05403 D31 1.03936 -0.00071 -0.00016 -0.01305 -0.01312 1.02624 D32 -1.03987 0.00072 0.00016 0.01368 0.01374 -1.02613 D33 3.14133 0.00000 0.00000 0.00031 0.00031 -3.14155 D34 -1.03899 -0.00107 0.00018 -0.02255 -0.02223 -1.06122 D35 -3.11822 0.00036 0.00049 0.00418 0.00463 -3.11359 D36 1.06298 -0.00036 0.00033 -0.00919 -0.00881 1.05418 Item Value Threshold Converged? Maximum Force 0.004390 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.038232 0.001800 NO RMS Displacement 0.013378 0.001200 NO Predicted change in Energy=-2.499778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.505593 -1.675199 0.007023 2 6 0 0.000425 -3.101812 -0.012983 3 1 0 -0.367252 -3.580510 -0.920159 4 1 0 1.090827 -3.088723 -0.010388 5 1 0 -0.373669 -3.623205 0.867836 6 6 0 0.019313 -0.932977 -1.203074 7 1 0 -0.351676 0.092118 -1.181172 8 1 0 1.109437 -0.940443 -1.180749 9 1 0 -0.337318 -1.437990 -2.100233 10 6 0 -2.019280 -1.673851 -0.013249 11 1 0 -2.386202 -2.199817 0.867874 12 1 0 -2.370487 -0.641480 -0.011336 13 1 0 -2.347841 -2.180627 -0.920194 14 6 0 -0.001100 -0.961308 1.252038 15 1 0 -0.362379 0.070067 1.215922 16 1 0 1.091715 -0.957802 1.216114 17 6 0 -0.461671 -1.612627 2.470579 18 7 0 -0.837810 -2.144488 3.430923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513829 0.000000 3 H 2.123444 1.089636 0.000000 4 H 2.132348 1.090484 1.787605 0.000000 5 H 2.133807 1.089789 1.788517 1.789329 0.000000 6 C 1.513525 2.473969 2.690521 2.686612 3.417665 7 H 2.135160 3.419039 3.681924 3.683653 4.242941 8 H 2.135179 2.695385 3.036194 2.446466 3.686939 9 H 2.127231 2.690537 2.446193 3.021915 3.685908 10 C 1.513824 2.473517 2.680864 3.416817 2.698950 11 H 2.133771 2.699165 3.029774 3.694757 2.465020 12 H 2.132309 3.416791 3.671077 4.239068 3.694714 13 H 2.123456 2.680665 2.425367 3.671079 3.029099 14 C 1.521254 2.486370 3.422386 2.704056 2.715164 15 H 2.127886 3.420913 4.229607 3.686949 3.709656 16 H 2.127898 2.701550 3.683863 2.458685 3.061539 17 C 2.464741 2.932453 3.921553 3.277851 2.572732 18 N 3.471842 3.671457 4.606029 4.056334 2.995237 6 7 8 9 10 6 C 0.000000 7 H 1.090381 0.000000 8 H 1.090378 1.789143 0.000000 9 H 1.089549 1.784967 1.784966 0.000000 10 C 2.473953 2.695106 3.419037 2.690749 0.000000 11 H 3.417633 3.686578 4.242920 3.686185 1.089793 12 H 2.686327 2.445871 3.683311 3.021869 1.090476 13 H 2.690738 3.036141 3.682216 2.446672 1.089643 14 C 2.455360 2.674532 2.674356 3.402644 2.486306 15 H 2.646380 2.397219 2.988545 3.643040 2.701376 16 H 2.646343 2.988760 2.396991 3.642920 3.420870 17 C 3.766828 4.031568 4.031427 4.575836 2.932455 18 N 4.865835 5.148801 5.148690 5.598510 3.671470 11 12 13 14 15 11 H 0.000000 12 H 1.789322 0.000000 13 H 1.788582 1.787598 0.000000 14 C 2.714811 2.704145 3.422356 0.000000 15 H 3.060943 2.458650 3.683839 1.093417 0.000000 16 H 3.709418 3.686941 4.229616 1.093411 1.780703 17 C 2.572406 3.278202 3.921428 1.456428 2.101305 18 N 2.994962 4.056757 4.605835 2.616780 3.168046 16 17 18 16 H 0.000000 17 C 2.101306 0.000000 18 N 3.168070 1.160438 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4836594 1.7607558 1.7442751 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1642440530 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2CN +\DW_NCH33CH2CN_OPT.chk" B after Tr= -0.000905 -0.001311 0.006052 Rot= 0.999998 -0.001534 0.001039 -0.000003 Ang= -0.21 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=85137506. 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) = -306.393724994 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0099 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 -0.000305664 -0.000432548 -0.001542932 2 6 0.000013862 0.000052596 -0.000484302 3 1 0.000139910 -0.000218908 0.000004675 4 1 -0.000017381 -0.000076223 -0.000028883 5 1 0.000033192 -0.000033708 -0.000160125 6 6 -0.000256673 -0.000363760 0.000431335 7 1 -0.000135420 -0.000051311 0.000140651 8 1 -0.000003204 -0.000146181 0.000140095 9 1 -0.000120193 -0.000165503 0.000020473 10 6 0.000046618 0.000030664 -0.000483858 11 1 -0.000042629 0.000019189 -0.000159483 12 1 -0.000065949 -0.000041294 -0.000029025 13 1 -0.000255671 0.000058329 0.000007218 14 6 0.001036248 0.001462649 -0.000023542 15 1 0.000523048 0.000334666 -0.000157452 16 1 0.000140765 0.000605238 -0.000158587 17 6 -0.001348249 -0.001904291 0.004195813 18 7 0.000617390 0.000870396 -0.001712070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195813 RMS 0.000805124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002771178 RMS 0.000521989 Search for a local minimum. Step number 3 out of a maximum of 95 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= -1.97D-04 DEPred=-2.50D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5832D-01 Trust test= 7.89D-01 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00248 0.04756 Eigenvalues --- 0.04904 0.04983 0.05044 0.05259 0.05392 Eigenvalues --- 0.05540 0.05801 0.05830 0.05842 0.05871 Eigenvalues --- 0.05915 0.05925 0.14260 0.14596 0.15723 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16430 Eigenvalues --- 0.23812 0.27495 0.31369 0.31416 0.31593 Eigenvalues --- 0.34720 0.34742 0.34781 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34797 0.37624 1.38164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.68855123D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81543 0.18457 Iteration 1 RMS(Cart)= 0.00524240 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86072 0.00033 0.00045 0.00015 0.00060 2.86133 R2 2.86015 -0.00112 -0.00086 -0.00169 -0.00255 2.85760 R3 2.86071 0.00033 0.00046 0.00015 0.00061 2.86132 R4 2.87475 0.00272 -0.00002 0.00680 0.00678 2.88154 R5 2.05911 0.00004 0.00003 0.00006 0.00010 2.05921 R6 2.06072 -0.00002 0.00004 -0.00010 -0.00006 2.06066 R7 2.05940 -0.00012 -0.00018 -0.00004 -0.00021 2.05919 R8 2.06052 0.00000 0.00009 -0.00013 -0.00004 2.06048 R9 2.06052 0.00000 0.00009 -0.00013 -0.00004 2.06048 R10 2.05895 0.00010 -0.00007 0.00034 0.00026 2.05921 R11 2.05941 -0.00012 -0.00018 -0.00003 -0.00021 2.05920 R12 2.06070 -0.00002 0.00004 -0.00010 -0.00006 2.06064 R13 2.05913 0.00004 0.00003 0.00006 0.00009 2.05922 R14 2.06626 0.00015 -0.00062 0.00117 0.00055 2.06681 R15 2.06625 0.00015 -0.00062 0.00116 0.00055 2.06680 R16 2.75225 0.00277 0.00459 0.00216 0.00675 2.75900 R17 2.19291 -0.00202 -0.00048 -0.00065 -0.00113 2.19178 A1 1.91309 -0.00018 -0.00169 -0.00086 -0.00255 1.91054 A2 1.91229 0.00007 0.00058 0.00035 0.00095 1.91324 A3 1.92006 0.00017 0.00200 0.00025 0.00227 1.92232 A4 1.91308 -0.00018 -0.00170 -0.00084 -0.00254 1.91053 A5 1.88514 -0.00004 -0.00129 0.00085 -0.00045 1.88469 A6 1.91999 0.00017 0.00200 0.00024 0.00225 1.92224 A7 1.88833 0.00034 0.00039 0.00123 0.00161 1.88994 A8 1.89958 0.00004 0.00022 -0.00017 0.00005 1.89963 A9 1.90228 0.00007 0.00098 -0.00100 -0.00001 1.90227 A10 1.92267 -0.00019 -0.00055 -0.00027 -0.00081 1.92186 A11 1.92505 -0.00018 -0.00065 0.00009 -0.00056 1.92449 A12 1.92524 -0.00006 -0.00036 0.00013 -0.00023 1.92501 A13 1.90390 -0.00020 0.00011 -0.00111 -0.00100 1.90289 A14 1.90392 -0.00020 0.00011 -0.00111 -0.00101 1.90292 A15 1.89392 -0.00020 -0.00055 -0.00031 -0.00086 1.89306 A16 1.92430 0.00023 -0.00015 0.00158 0.00143 1.92573 A17 1.91870 0.00018 0.00024 0.00044 0.00068 1.91938 A18 1.91870 0.00018 0.00024 0.00045 0.00069 1.91939 A19 1.90223 0.00007 0.00098 -0.00100 -0.00002 1.90221 A20 1.89954 0.00004 0.00022 -0.00017 0.00005 1.89959 A21 1.88834 0.00034 0.00039 0.00123 0.00163 1.88997 A22 1.92523 -0.00006 -0.00036 0.00013 -0.00022 1.92500 A23 1.92514 -0.00018 -0.00066 0.00009 -0.00057 1.92457 A24 1.92266 -0.00019 -0.00054 -0.00027 -0.00081 1.92185 A25 1.88183 0.00006 0.00266 -0.00371 -0.00103 1.88080 A26 1.88185 0.00006 0.00266 -0.00370 -0.00102 1.88083 A27 1.94981 0.00057 0.00049 0.00196 0.00245 1.95225 A28 1.90299 -0.00052 0.00170 -0.00785 -0.00609 1.89690 A29 1.92301 -0.00009 -0.00365 0.00630 0.00264 1.92565 A30 1.92302 -0.00009 -0.00365 0.00631 0.00265 1.92567 A31 3.12728 -0.00015 -0.00098 -0.00100 -0.00198 3.12531 A32 3.14972 0.00008 0.00055 0.00050 0.00105 3.15078 D1 -1.05938 0.00011 0.00218 0.00456 0.00675 -1.05263 D2 1.02978 0.00010 0.00188 0.00486 0.00674 1.03651 D3 3.13024 0.00009 0.00217 0.00431 0.00648 3.13672 D4 1.04055 -0.00019 -0.00058 0.00322 0.00264 1.04319 D5 3.12970 -0.00020 -0.00089 0.00351 0.00263 3.13233 D6 -1.05302 -0.00021 -0.00060 0.00297 0.00237 -1.05065 D7 -3.12980 0.00017 0.00359 0.00390 0.00749 -3.12231 D8 -1.04065 0.00016 0.00329 0.00419 0.00748 -1.03317 D9 1.05982 0.00015 0.00358 0.00365 0.00722 1.06704 D10 3.13961 -0.00009 -0.00068 -0.00031 -0.00098 3.13863 D11 -1.04067 -0.00005 -0.00073 0.00027 -0.00045 -1.04112 D12 1.04948 -0.00007 -0.00070 -0.00001 -0.00071 1.04877 D13 1.04016 0.00005 0.00068 0.00031 0.00099 1.04116 D14 -3.14012 0.00009 0.00063 0.00089 0.00152 -3.13859 D15 -1.04997 0.00007 0.00065 0.00061 0.00126 -1.04870 D16 -1.05166 -0.00002 0.00000 0.00001 0.00001 -1.05165 D17 1.05125 0.00002 -0.00005 0.00059 0.00054 1.05178 D18 3.14140 0.00000 -0.00003 0.00030 0.00028 -3.14151 D19 1.05356 0.00021 0.00042 -0.00250 -0.00208 1.05147 D20 -3.12923 0.00020 0.00071 -0.00305 -0.00234 -3.13156 D21 -1.04010 0.00019 0.00041 -0.00276 -0.00234 -1.04244 D22 -3.12969 -0.00009 -0.00234 -0.00386 -0.00620 -3.13589 D23 -1.02929 -0.00010 -0.00205 -0.00441 -0.00646 -1.03575 D24 1.05984 -0.00011 -0.00235 -0.00411 -0.00646 1.05337 D25 -1.05932 -0.00015 -0.00375 -0.00319 -0.00694 -1.06626 D26 1.04108 -0.00016 -0.00346 -0.00374 -0.00720 1.03389 D27 3.13021 -0.00017 -0.00376 -0.00345 -0.00720 3.12301 D28 3.11376 -0.00042 0.00074 -0.00686 -0.00612 3.10764 D29 1.06139 0.00012 -0.00421 0.00631 0.00212 1.06351 D30 -1.05403 -0.00015 -0.00174 -0.00028 -0.00201 -1.05604 D31 1.02624 -0.00027 0.00242 -0.00647 -0.00407 1.02217 D32 -1.02613 0.00027 -0.00254 0.00669 0.00417 -1.02196 D33 -3.14155 0.00000 -0.00006 0.00010 0.00004 -3.14151 D34 -1.06122 -0.00012 0.00410 -0.00610 -0.00202 -1.06324 D35 -3.11359 0.00042 -0.00085 0.00707 0.00622 -3.10737 D36 1.05418 0.00015 0.00163 0.00047 0.00209 1.05626 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.016706 0.001800 NO RMS Displacement 0.005242 0.001200 NO Predicted change in Energy=-3.437711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.506334 -1.676243 0.007793 2 6 0 0.000541 -3.102836 -0.015796 3 1 0 -0.361691 -3.579357 -0.926364 4 1 0 1.090880 -3.089331 -0.007839 5 1 0 -0.377349 -3.627981 0.861026 6 6 0 0.017752 -0.935185 -1.201689 7 1 0 -0.353758 0.089687 -1.179178 8 1 0 1.107843 -0.943673 -1.179023 9 1 0 -0.339851 -1.441107 -2.098117 10 6 0 -2.020289 -1.674117 -0.016073 11 1 0 -2.389471 -2.204669 0.861211 12 1 0 -2.371102 -0.641668 -0.009101 13 1 0 -2.348611 -2.175309 -0.926261 14 6 0 0.000019 -0.959675 1.254905 15 1 0 -0.358392 0.072873 1.215099 16 1 0 1.092980 -0.952950 1.215264 17 6 0 -0.459236 -1.609221 2.479151 18 7 0 -0.834493 -2.139909 3.439763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514149 0.000000 3 H 2.124950 1.089687 0.000000 4 H 2.132640 1.090452 1.787114 0.000000 5 H 2.133994 1.089677 1.788120 1.789068 0.000000 6 C 1.512176 2.470900 2.685410 2.686489 3.414974 7 H 2.133234 3.416312 3.677752 3.683092 4.240760 8 H 2.133250 2.690947 3.028233 2.444546 3.684169 9 H 2.125526 2.685753 2.438359 3.022068 3.679722 10 C 1.514144 2.474872 2.685054 3.417933 2.699285 11 H 2.133955 2.699630 3.032670 3.694688 2.464641 12 H 2.132601 3.417906 3.675475 4.239855 3.694623 13 H 2.124973 2.684729 2.432941 3.675464 3.031588 14 C 1.524845 2.491550 3.428046 2.705537 2.723491 15 H 2.130464 3.424772 4.233752 3.687207 3.717801 16 H 2.130480 2.707572 3.687906 2.461729 3.072970 17 C 2.472715 2.943984 3.935541 3.283093 2.588518 18 N 3.478663 3.683124 4.621539 4.061333 3.012180 6 7 8 9 10 6 C 0.000000 7 H 1.090361 0.000000 8 H 1.090360 1.790003 0.000000 9 H 1.089688 1.785489 1.785495 0.000000 10 C 2.470894 2.690937 3.416315 2.685716 0.000000 11 H 3.414948 3.683936 4.240739 3.679890 1.089683 12 H 2.686083 2.444103 3.682795 3.021435 1.090444 13 H 2.685786 3.028798 3.678029 2.438733 1.089693 14 C 2.456780 2.674150 2.674236 3.404416 2.491476 15 H 2.645473 2.394340 2.985805 3.642784 2.707334 16 H 2.645390 2.985547 2.394350 3.642773 3.424721 17 C 3.772323 4.034945 4.034963 4.581910 2.944017 18 N 4.870396 5.151391 5.151392 5.603670 3.683189 11 12 13 14 15 11 H 0.000000 12 H 1.789064 0.000000 13 H 1.788179 1.787105 0.000000 14 C 2.722989 2.705744 3.428019 0.000000 15 H 3.072086 2.461754 3.687915 1.093709 0.000000 16 H 3.717476 3.687252 4.233774 1.093701 1.777300 17 C 2.588068 3.283715 3.935355 1.460001 2.106523 18 N 3.011824 4.062088 4.621252 2.619727 3.173674 16 17 18 16 H 0.000000 17 C 2.106533 0.000000 18 N 3.173709 1.159838 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4776622 1.7546641 1.7380716 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8676832734 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2CN +\DW_NCH33CH2CN_OPT.chk" B after Tr= 0.000024 0.000059 0.000252 Rot= 1.000000 0.000371 -0.000266 -0.000003 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393758811 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0099 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 -0.000277616 -0.000392730 -0.000717712 2 6 -0.000032360 0.000145204 0.000137969 3 1 -0.000011064 -0.000024546 0.000003739 4 1 0.000002243 -0.000027119 -0.000005611 5 1 0.000038879 -0.000051423 -0.000015699 6 6 -0.000023389 -0.000033600 0.000322432 7 1 0.000016958 0.000019500 -0.000063186 8 1 0.000011825 0.000022572 -0.000062900 9 1 0.000000174 0.000002215 0.000020545 10 6 0.000148380 0.000019440 0.000139604 11 1 -0.000061300 0.000019127 -0.000014720 12 1 -0.000025982 -0.000006222 -0.000005149 13 1 -0.000020827 -0.000018626 0.000004911 14 6 0.000355133 0.000501508 0.000346064 15 1 0.000028531 -0.000076429 0.000044556 16 1 -0.000080787 0.000001537 0.000043317 17 6 -0.000234246 -0.000332248 0.000302487 18 7 0.000165451 0.000231840 -0.000480647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717712 RMS 0.000194362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557883 RMS 0.000106656 Search for a local minimum. Step number 4 out of a maximum of 95 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= -3.38D-05 DEPred=-3.44D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.2092D-02 Trust test= 9.84D-01 RLast= 3.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00253 0.04773 Eigenvalues --- 0.04895 0.04912 0.05044 0.05243 0.05515 Eigenvalues --- 0.05748 0.05828 0.05839 0.05881 0.05905 Eigenvalues --- 0.05913 0.05993 0.14262 0.14584 0.15776 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16184 0.16378 Eigenvalues --- 0.23175 0.28212 0.31402 0.31416 0.31452 Eigenvalues --- 0.34571 0.34780 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34914 0.36571 1.36281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70994022D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98615 0.01286 0.00099 Iteration 1 RMS(Cart)= 0.00199084 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 -0.00004 -0.00001 -0.00007 -0.00008 2.86125 R2 2.85760 -0.00017 0.00003 -0.00072 -0.00069 2.85691 R3 2.86132 -0.00004 -0.00001 -0.00007 -0.00008 2.86124 R4 2.88154 0.00044 -0.00009 0.00202 0.00192 2.88346 R5 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R8 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R9 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R10 2.05921 -0.00002 0.00000 -0.00003 -0.00003 2.05918 R11 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.05922 0.00001 0.00000 0.00004 0.00004 2.05926 R14 2.06681 -0.00008 -0.00001 -0.00017 -0.00018 2.06663 R15 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06661 R16 2.75900 -0.00008 -0.00007 -0.00002 -0.00009 2.75891 R17 2.19178 -0.00056 0.00001 -0.00045 -0.00044 2.19134 A1 1.91054 0.00002 0.00003 0.00040 0.00043 1.91096 A2 1.91324 0.00002 -0.00001 0.00031 0.00030 1.91354 A3 1.92232 -0.00003 -0.00002 -0.00047 -0.00049 1.92183 A4 1.91053 0.00003 0.00003 0.00041 0.00043 1.91097 A5 1.88469 0.00000 0.00000 -0.00016 -0.00016 1.88453 A6 1.92224 -0.00004 -0.00002 -0.00048 -0.00050 1.92175 A7 1.88994 0.00000 -0.00002 0.00012 0.00010 1.89004 A8 1.89963 0.00002 0.00000 0.00014 0.00014 1.89977 A9 1.90227 0.00009 0.00001 0.00056 0.00057 1.90283 A10 1.92186 -0.00002 0.00001 -0.00022 -0.00022 1.92164 A11 1.92449 -0.00004 0.00000 -0.00031 -0.00031 1.92419 A12 1.92501 -0.00005 0.00000 -0.00027 -0.00027 1.92474 A13 1.90289 0.00009 0.00001 0.00054 0.00055 1.90345 A14 1.90292 0.00009 0.00001 0.00053 0.00054 1.90346 A15 1.89306 -0.00005 0.00001 -0.00053 -0.00052 1.89254 A16 1.92573 -0.00006 -0.00002 0.00000 -0.00002 1.92571 A17 1.91938 -0.00003 -0.00001 -0.00027 -0.00028 1.91910 A18 1.91939 -0.00003 -0.00001 -0.00026 -0.00027 1.91912 A19 1.90221 0.00009 0.00001 0.00056 0.00057 1.90278 A20 1.89959 0.00002 0.00000 0.00014 0.00014 1.89973 A21 1.88997 0.00001 -0.00002 0.00013 0.00011 1.89007 A22 1.92500 -0.00005 0.00000 -0.00026 -0.00026 1.92474 A23 1.92457 -0.00005 0.00000 -0.00032 -0.00031 1.92426 A24 1.92185 -0.00002 0.00001 -0.00023 -0.00022 1.92163 A25 1.88080 0.00013 0.00003 0.00062 0.00065 1.88145 A26 1.88083 0.00013 0.00003 0.00062 0.00065 1.88148 A27 1.95225 -0.00049 -0.00003 -0.00201 -0.00204 1.95021 A28 1.89690 -0.00003 0.00009 -0.00016 -0.00007 1.89683 A29 1.92565 0.00013 -0.00006 0.00049 0.00043 1.92608 A30 1.92567 0.00013 -0.00006 0.00049 0.00044 1.92611 A31 3.12531 -0.00006 0.00002 -0.00144 -0.00142 3.12389 A32 3.15078 0.00003 -0.00001 0.00077 0.00076 3.15154 D1 -1.05263 -0.00003 -0.00008 -0.00261 -0.00270 -1.05533 D2 1.03651 -0.00003 -0.00008 -0.00273 -0.00282 1.03370 D3 3.13672 -0.00003 -0.00008 -0.00264 -0.00272 3.13401 D4 1.04319 0.00003 -0.00004 -0.00168 -0.00172 1.04147 D5 3.13233 0.00003 -0.00004 -0.00180 -0.00184 3.13049 D6 -1.05065 0.00003 -0.00004 -0.00170 -0.00174 -1.05239 D7 -3.12231 -0.00002 -0.00008 -0.00237 -0.00246 -3.12477 D8 -1.03317 -0.00003 -0.00009 -0.00249 -0.00258 -1.03575 D9 1.06704 -0.00002 -0.00008 -0.00240 -0.00248 1.06456 D10 3.13863 0.00001 0.00001 0.00015 0.00016 3.13879 D11 -1.04112 0.00004 0.00000 0.00079 0.00079 -1.04033 D12 1.04877 0.00003 0.00001 0.00047 0.00048 1.04924 D13 1.04116 -0.00004 -0.00001 -0.00073 -0.00074 1.04042 D14 -3.13859 -0.00001 -0.00002 -0.00008 -0.00010 -3.13870 D15 -1.04870 -0.00003 -0.00001 -0.00040 -0.00042 -1.04912 D16 -1.05165 -0.00002 0.00000 -0.00029 -0.00029 -1.05194 D17 1.05178 0.00002 -0.00001 0.00035 0.00035 1.05213 D18 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D19 1.05147 -0.00003 0.00003 0.00186 0.00189 1.05337 D20 -3.13156 -0.00003 0.00004 0.00196 0.00200 -3.12957 D21 -1.04244 -0.00003 0.00003 0.00184 0.00188 -1.04057 D22 -3.13589 0.00003 0.00007 0.00279 0.00287 -3.13303 D23 -1.03575 0.00003 0.00008 0.00289 0.00297 -1.03278 D24 1.05337 0.00003 0.00008 0.00277 0.00285 1.05622 D25 -1.06626 0.00002 0.00008 0.00255 0.00263 -1.06363 D26 1.03389 0.00003 0.00008 0.00265 0.00273 1.03662 D27 3.12301 0.00002 0.00008 0.00253 0.00261 3.12562 D28 3.10764 0.00007 0.00009 0.00046 0.00055 3.10819 D29 1.06351 -0.00004 -0.00005 0.00000 -0.00005 1.06346 D30 -1.05604 0.00001 0.00002 0.00023 0.00025 -1.05579 D31 1.02217 0.00005 0.00007 0.00035 0.00042 1.02259 D32 -1.02196 -0.00005 -0.00007 -0.00011 -0.00018 -1.02214 D33 -3.14151 0.00000 0.00000 0.00012 0.00012 -3.14139 D34 -1.06324 0.00004 0.00005 0.00023 0.00028 -1.06296 D35 -3.10737 -0.00007 -0.00009 -0.00023 -0.00032 -3.10769 D36 1.05626 -0.00001 -0.00002 0.00000 -0.00002 1.05624 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.007387 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-1.878115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.506207 -1.676035 0.007398 2 6 0 0.000841 -3.102538 -0.015319 3 1 0 -0.363229 -3.580473 -0.924434 4 1 0 1.091196 -3.088994 -0.009859 5 1 0 -0.374756 -3.627042 0.862859 6 6 0 0.017815 -0.935131 -1.201748 7 1 0 -0.353639 0.089790 -1.179898 8 1 0 1.107934 -0.943627 -1.179724 9 1 0 -0.340038 -1.441380 -2.097871 10 6 0 -2.020133 -1.673690 -0.015644 11 1 0 -2.389513 -2.201704 0.863075 12 1 0 -2.370893 -0.641207 -0.011367 13 1 0 -2.349164 -2.177243 -0.924295 14 6 0 0.000551 -0.958858 1.255239 15 1 0 -0.357860 0.073617 1.216170 16 1 0 1.093440 -0.951963 1.216255 17 6 0 -0.459949 -1.610378 2.477909 18 7 0 -0.836959 -2.143818 3.436027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514109 0.000000 3 H 2.125004 1.089706 0.000000 4 H 2.132709 1.090453 1.786995 0.000000 5 H 2.134367 1.089667 1.787937 1.788896 0.000000 6 C 1.511810 2.470942 2.686993 2.685493 3.415127 7 H 2.133328 3.416557 3.679156 3.682555 4.241243 8 H 2.133338 2.691170 3.030256 2.443659 3.683915 9 H 2.124813 2.685641 2.439921 3.020407 3.680251 10 C 1.514104 2.475065 2.684596 3.418112 2.700855 11 H 2.134327 2.701272 3.033483 3.696570 2.467961 12 H 2.132668 3.418083 3.674737 4.240015 3.696491 13 H 2.125030 2.684200 2.431664 3.674719 3.032181 14 C 1.525861 2.491924 3.428728 2.706928 2.722870 15 H 2.131764 3.425375 4.234925 3.688499 3.717525 16 H 2.131779 2.708416 3.689647 2.463790 3.071894 17 C 2.471816 2.941948 3.932756 3.283497 2.585068 18 N 3.476164 3.678701 4.615411 4.060206 3.005790 6 7 8 9 10 6 C 0.000000 7 H 1.090376 0.000000 8 H 1.090374 1.790013 0.000000 9 H 1.089671 1.785312 1.785322 0.000000 10 C 2.470940 2.691199 3.416559 2.685582 0.000000 11 H 3.415103 3.683675 4.241217 3.680440 1.089673 12 H 2.685018 2.443181 3.682221 3.019626 1.090445 13 H 2.687454 3.030988 3.679480 2.440360 1.089712 14 C 2.457162 2.674884 2.674990 3.404728 2.491846 15 H 2.646702 2.396126 2.987247 3.643954 2.708062 16 H 2.646505 2.986777 2.396037 3.643874 3.425318 17 C 3.771484 4.035025 4.034984 4.580469 2.942106 18 N 4.868318 5.150667 5.150556 5.600390 3.678989 11 12 13 14 15 11 H 0.000000 12 H 1.788896 0.000000 13 H 1.787993 1.786985 0.000000 14 C 2.722290 2.707201 3.428701 0.000000 15 H 3.070729 2.463762 3.689614 1.093613 0.000000 16 H 3.717196 3.688526 4.234948 1.093605 1.777101 17 C 2.584680 3.284432 3.932615 1.459953 2.106715 18 N 3.005637 4.061443 4.615224 2.619426 3.174007 16 17 18 16 H 0.000000 17 C 2.106727 0.000000 18 N 3.174011 1.159606 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4763144 1.7563237 1.7396306 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9004355816 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2CN +\DW_NCH33CH2CN_OPT.chk" B after Tr= -0.000022 -0.000047 0.001106 Rot= 1.000000 -0.000251 0.000161 -0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393760805 A.U. after 10 cycles NFock= 10 Conv=0.31D-09 -V/T= 2.0099 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 -0.000083982 -0.000119092 -0.000212323 2 6 -0.000000673 0.000075565 0.000047901 3 1 -0.000008932 0.000006546 -0.000011527 4 1 0.000004576 0.000003901 -0.000000038 5 1 -0.000010069 -0.000002919 -0.000008728 6 6 -0.000045159 -0.000063858 0.000106298 7 1 0.000007212 0.000003139 -0.000014311 8 1 -0.000000385 0.000007892 -0.000015229 9 1 0.000012516 0.000019506 -0.000037214 10 6 0.000072320 0.000026214 0.000049479 11 1 0.000000890 -0.000011421 -0.000007813 12 1 0.000002414 0.000005969 0.000001017 13 1 0.000008012 -0.000005975 -0.000010453 14 6 0.000119769 0.000172016 0.000187861 15 1 -0.000043167 -0.000052724 -0.000021633 16 1 -0.000034711 -0.000059233 -0.000021362 17 6 0.000000461 -0.000005267 -0.000040888 18 7 -0.000001092 -0.000000260 0.000008964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212323 RMS 0.000060061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131981 RMS 0.000026499 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.99D-06 DEPred=-1.88D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3727D-02 Trust test= 1.06D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00271 0.04686 Eigenvalues --- 0.04914 0.04954 0.05045 0.05258 0.05526 Eigenvalues --- 0.05779 0.05823 0.05824 0.05883 0.05903 Eigenvalues --- 0.05913 0.05959 0.14262 0.14445 0.14864 Eigenvalues --- 0.15911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16121 0.17011 Eigenvalues --- 0.21281 0.27669 0.31388 0.31416 0.31597 Eigenvalues --- 0.34421 0.34777 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34804 Eigenvalues --- 0.34871 0.36573 1.37172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.42716314D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06853 -0.05391 -0.00821 -0.00641 Iteration 1 RMS(Cart)= 0.00054998 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 -0.00008 -0.00001 -0.00027 -0.00028 2.86097 R2 2.85691 -0.00006 -0.00005 -0.00024 -0.00030 2.85661 R3 2.86124 -0.00008 -0.00001 -0.00027 -0.00029 2.86096 R4 2.88346 0.00013 0.00023 0.00054 0.00077 2.88423 R5 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R6 2.06066 0.00000 0.00000 0.00002 0.00001 2.06067 R7 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05918 0.00002 0.00000 0.00005 0.00005 2.05923 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.06064 0.00000 0.00000 0.00002 0.00001 2.06066 R13 2.05926 0.00001 0.00000 0.00003 0.00003 2.05929 R14 2.06663 -0.00003 0.00002 -0.00013 -0.00011 2.06652 R15 2.06661 -0.00003 0.00002 -0.00013 -0.00011 2.06650 R16 2.75891 -0.00002 -0.00007 -0.00002 -0.00009 2.75882 R17 2.19134 0.00001 -0.00003 -0.00002 -0.00005 2.19129 A1 1.91096 0.00000 0.00005 0.00007 0.00012 1.91108 A2 1.91354 0.00001 0.00001 0.00013 0.00014 1.91369 A3 1.92183 -0.00001 -0.00007 -0.00009 -0.00016 1.92167 A4 1.91097 0.00000 0.00005 0.00007 0.00012 1.91109 A5 1.88453 0.00000 0.00003 -0.00008 -0.00005 1.88448 A6 1.92175 -0.00001 -0.00007 -0.00010 -0.00017 1.92157 A7 1.89004 -0.00002 0.00002 -0.00015 -0.00013 1.88991 A8 1.89977 0.00000 0.00000 0.00003 0.00003 1.89980 A9 1.90283 0.00000 0.00000 0.00008 0.00009 1.90292 A10 1.92164 0.00001 -0.00001 0.00002 0.00001 1.92165 A11 1.92419 0.00000 -0.00001 -0.00006 -0.00006 1.92412 A12 1.92474 0.00001 -0.00001 0.00008 0.00007 1.92481 A13 1.90345 0.00001 0.00002 0.00009 0.00011 1.90356 A14 1.90346 0.00001 0.00002 0.00010 0.00012 1.90358 A15 1.89254 0.00005 -0.00003 0.00034 0.00031 1.89285 A16 1.92571 -0.00002 0.00002 -0.00016 -0.00013 1.92557 A17 1.91910 -0.00003 -0.00002 -0.00018 -0.00020 1.91890 A18 1.91912 -0.00003 -0.00002 -0.00018 -0.00020 1.91892 A19 1.90278 0.00000 0.00000 0.00008 0.00008 1.90287 A20 1.89973 0.00000 0.00000 0.00003 0.00003 1.89976 A21 1.89007 -0.00002 0.00002 -0.00015 -0.00013 1.88995 A22 1.92474 0.00001 -0.00001 0.00009 0.00008 1.92482 A23 1.92426 0.00000 -0.00001 -0.00007 -0.00007 1.92419 A24 1.92163 0.00001 -0.00001 0.00002 0.00001 1.92164 A25 1.88145 -0.00005 -0.00006 -0.00024 -0.00031 1.88114 A26 1.88148 -0.00005 -0.00006 -0.00024 -0.00030 1.88118 A27 1.95021 -0.00002 -0.00012 -0.00020 -0.00033 1.94988 A28 1.89683 0.00007 -0.00015 0.00070 0.00054 1.89738 A29 1.92608 0.00003 0.00019 0.00000 0.00019 1.92628 A30 1.92611 0.00003 0.00020 0.00000 0.00020 1.92630 A31 3.12389 0.00001 -0.00009 0.00014 0.00005 3.12393 A32 3.15154 0.00000 0.00005 0.00001 0.00006 3.15160 D1 -1.05533 0.00000 -0.00016 0.00113 0.00096 -1.05436 D2 1.03370 0.00000 -0.00016 0.00107 0.00091 1.03461 D3 3.13401 0.00000 -0.00017 0.00123 0.00107 3.13507 D4 1.04147 0.00001 -0.00006 0.00133 0.00127 1.04274 D5 3.13049 0.00001 -0.00006 0.00128 0.00122 3.13171 D6 -1.05239 0.00001 -0.00006 0.00144 0.00138 -1.05101 D7 -3.12477 0.00000 -0.00018 0.00123 0.00105 -3.12372 D8 -1.03575 0.00000 -0.00018 0.00118 0.00100 -1.03475 D9 1.06456 0.00000 -0.00019 0.00134 0.00115 1.06571 D10 3.13879 0.00001 0.00002 0.00022 0.00024 3.13903 D11 -1.04033 0.00000 0.00007 0.00015 0.00022 -1.04011 D12 1.04924 0.00001 0.00005 0.00019 0.00023 1.04948 D13 1.04042 0.00000 -0.00006 -0.00002 -0.00008 1.04034 D14 -3.13870 -0.00001 -0.00001 -0.00010 -0.00010 -3.13880 D15 -1.04912 -0.00001 -0.00003 -0.00006 -0.00009 -1.04921 D16 -1.05194 0.00000 -0.00002 0.00011 0.00009 -1.05185 D17 1.05213 0.00000 0.00003 0.00003 0.00007 1.05220 D18 -3.14148 0.00000 0.00001 0.00007 0.00008 -3.14140 D19 1.05337 -0.00001 0.00008 -0.00144 -0.00135 1.05201 D20 -3.12957 -0.00001 0.00008 -0.00127 -0.00119 -3.13076 D21 -1.04057 -0.00001 0.00008 -0.00132 -0.00124 -1.04181 D22 -3.13303 0.00000 0.00019 -0.00123 -0.00105 -3.13407 D23 -1.03278 0.00000 0.00018 -0.00106 -0.00088 -1.03366 D24 1.05622 0.00000 0.00018 -0.00111 -0.00093 1.05529 D25 -1.06363 -0.00001 0.00021 -0.00135 -0.00114 -1.06477 D26 1.03662 0.00000 0.00020 -0.00118 -0.00098 1.03564 D27 3.12562 0.00000 0.00020 -0.00123 -0.00103 3.12459 D28 3.10819 0.00001 -0.00008 0.00016 0.00008 3.10827 D29 1.06346 -0.00001 0.00017 -0.00041 -0.00024 1.06322 D30 -1.05579 0.00000 0.00005 -0.00013 -0.00009 -1.05588 D31 1.02259 0.00001 -0.00011 0.00017 0.00006 1.02265 D32 -1.02214 -0.00001 0.00014 -0.00040 -0.00026 -1.02240 D33 -3.14139 0.00000 0.00001 -0.00012 -0.00011 -3.14150 D34 -1.06296 0.00001 -0.00015 0.00020 0.00004 -1.06292 D35 -3.10769 -0.00001 0.00010 -0.00037 -0.00028 -3.10796 D36 1.05624 0.00000 -0.00003 -0.00009 -0.00012 1.05612 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002349 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.031528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.506245 -1.676123 0.007253 2 6 0 0.000867 -3.102450 -0.015148 3 1 0 -0.362380 -3.580187 -0.924716 4 1 0 1.091224 -3.088866 -0.008704 5 1 0 -0.375569 -3.627189 0.862524 6 6 0 0.017629 -0.935355 -1.201842 7 1 0 -0.353710 0.089611 -1.180084 8 1 0 1.107752 -0.943821 -1.180033 9 1 0 -0.340191 -1.441400 -2.098128 10 6 0 -2.020026 -1.673694 -0.015405 11 1 0 -2.389292 -2.202596 0.862823 12 1 0 -2.370772 -0.641203 -0.010125 13 1 0 -2.349178 -2.176414 -0.924494 14 6 0 0.000756 -0.958621 1.255309 15 1 0 -0.357862 0.073708 1.215911 16 1 0 1.093579 -0.952109 1.216070 17 6 0 -0.459948 -1.610249 2.477789 18 7 0 -0.837194 -2.143714 3.435770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513960 0.000000 3 H 2.124789 1.089723 0.000000 4 H 2.132605 1.090460 1.787020 0.000000 5 H 2.134297 1.089662 1.787906 1.788941 0.000000 6 C 1.511652 2.470794 2.686325 2.685850 3.414993 7 H 2.133272 3.416439 3.678683 3.682754 4.241147 8 H 2.133284 2.691065 3.029340 2.444075 3.684121 9 H 2.124924 2.685929 2.439631 3.021388 3.680270 10 C 1.513953 2.474946 2.685024 3.417986 2.700211 11 H 2.134254 2.700635 3.033385 3.695811 2.466687 12 H 2.132563 3.417958 3.675288 4.239867 3.695736 13 H 2.124817 2.684617 2.432683 3.675269 3.032048 14 C 1.526270 2.492000 3.428846 2.706435 2.723446 15 H 2.131848 3.425226 4.234767 3.688008 3.717773 16 H 2.131870 2.708114 3.689116 2.462885 3.072368 17 C 2.471847 2.941725 3.932838 3.282543 2.585391 18 N 3.476046 3.678363 4.615490 4.059126 3.005893 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090374 1.789931 0.000000 9 H 1.089700 1.785212 1.785223 0.000000 10 C 2.470792 2.691158 3.416441 2.685804 0.000000 11 H 3.414968 3.683921 4.241119 3.680417 1.089669 12 H 2.685363 2.443652 3.682444 3.020486 1.090453 13 H 2.686805 3.030196 3.678988 2.440019 1.089730 14 C 2.457319 2.674990 2.675173 3.405123 2.491907 15 H 2.646645 2.396051 2.987296 3.643998 2.707829 16 H 2.646554 2.986868 2.396160 3.644038 3.425165 17 C 3.771372 4.034953 4.035031 4.580597 2.941748 18 N 4.868090 5.150496 5.150553 5.600383 3.678399 11 12 13 14 15 11 H 0.000000 12 H 1.788946 0.000000 13 H 1.787959 1.787011 0.000000 14 C 2.722838 2.706699 3.428812 0.000000 15 H 3.071309 2.462939 3.689135 1.093555 0.000000 16 H 3.717377 3.688082 4.234798 1.093547 1.777353 17 C 2.584832 3.283293 3.932590 1.459906 2.106767 18 N 3.005417 4.059999 4.615091 2.619354 3.174034 16 17 18 16 H 0.000000 17 C 2.106782 0.000000 18 N 3.174095 1.159581 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766110 1.7564939 1.7397879 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9078691496 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Optimisations\N(CH3)3CH2CN +\DW_NCH33CH2CN_OPT.chk" B after Tr= -0.000021 -0.000008 -0.000159 Rot= 1.000000 0.000020 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761025 A.U. after 8 cycles NFock= 8 Conv=0.88D-09 -V/T= 2.0099 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 -0.000014897 -0.000020459 -0.000031675 2 6 -0.000003586 0.000024064 0.000000560 3 1 -0.000000596 -0.000005327 -0.000002125 4 1 -0.000001383 -0.000003231 -0.000004617 5 1 0.000000471 0.000001134 -0.000000611 6 6 -0.000010348 -0.000014342 0.000028282 7 1 0.000001452 0.000004786 -0.000002057 8 1 0.000003546 0.000003547 -0.000002235 9 1 0.000002124 0.000003906 -0.000006460 10 6 0.000022774 0.000004509 0.000000821 11 1 0.000000965 0.000001379 -0.000000659 12 1 -0.000002539 -0.000002025 -0.000003136 13 1 -0.000005356 -0.000001450 -0.000001613 14 6 0.000029132 0.000037774 0.000032866 15 1 -0.000021684 -0.000015719 -0.000002469 16 1 -0.000006744 -0.000025726 -0.000004236 17 6 0.000025698 0.000038021 -0.000058121 18 7 -0.000019029 -0.000030841 0.000057483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058121 RMS 0.000018778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067682 RMS 0.000010526 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.20D-07 DEPred=-2.03D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.96D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00309 0.04570 Eigenvalues --- 0.04915 0.05010 0.05052 0.05265 0.05530 Eigenvalues --- 0.05625 0.05810 0.05824 0.05880 0.05903 Eigenvalues --- 0.05904 0.05915 0.12192 0.14266 0.14641 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16051 0.16221 0.16868 Eigenvalues --- 0.22524 0.26871 0.31077 0.31416 0.31492 Eigenvalues --- 0.34364 0.34729 0.34781 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34783 0.34810 Eigenvalues --- 0.34884 0.36589 1.39452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.66230564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10025 -0.09155 -0.01240 0.00300 0.00070 Iteration 1 RMS(Cart)= 0.00026426 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86097 -0.00002 -0.00003 -0.00006 -0.00009 2.86088 R2 2.85661 -0.00002 -0.00003 -0.00007 -0.00010 2.85650 R3 2.86096 -0.00002 -0.00003 -0.00006 -0.00009 2.86087 R4 2.88423 0.00003 0.00007 0.00015 0.00022 2.88445 R5 2.05928 0.00000 0.00000 0.00001 0.00002 2.05929 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R8 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R9 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R10 2.05923 0.00000 0.00000 0.00001 0.00002 2.05925 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R12 2.06066 0.00000 0.00000 0.00000 0.00000 2.06065 R13 2.05929 0.00000 0.00000 0.00001 0.00002 2.05931 R14 2.06652 -0.00001 -0.00002 -0.00002 -0.00004 2.06648 R15 2.06650 -0.00001 -0.00002 -0.00002 -0.00003 2.06647 R16 2.75882 -0.00001 -0.00002 -0.00001 -0.00003 2.75880 R17 2.19129 0.00007 -0.00001 0.00005 0.00004 2.19133 A1 1.91108 0.00000 0.00002 0.00000 0.00002 1.91110 A2 1.91369 0.00000 0.00002 0.00002 0.00004 1.91372 A3 1.92167 0.00000 -0.00002 0.00001 -0.00001 1.92167 A4 1.91109 0.00000 0.00002 0.00000 0.00002 1.91111 A5 1.88448 -0.00001 -0.00001 -0.00008 -0.00009 1.88439 A6 1.92157 0.00000 -0.00002 0.00003 0.00001 1.92159 A7 1.88991 0.00001 -0.00002 0.00004 0.00003 1.88993 A8 1.89980 0.00000 0.00000 0.00003 0.00004 1.89984 A9 1.90292 0.00000 0.00002 -0.00002 0.00000 1.90292 A10 1.92165 0.00000 0.00000 -0.00003 -0.00003 1.92162 A11 1.92412 0.00000 -0.00001 -0.00002 -0.00003 1.92409 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92482 A13 1.90356 0.00000 0.00002 0.00001 0.00003 1.90360 A14 1.90358 0.00000 0.00002 0.00001 0.00003 1.90361 A15 1.89285 0.00001 0.00003 0.00007 0.00010 1.89295 A16 1.92557 0.00000 -0.00002 -0.00004 -0.00006 1.92551 A17 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A18 1.91892 -0.00001 -0.00002 -0.00003 -0.00005 1.91887 A19 1.90287 0.00000 0.00002 -0.00001 0.00000 1.90287 A20 1.89976 0.00000 0.00000 0.00003 0.00003 1.89979 A21 1.88995 0.00001 -0.00002 0.00004 0.00003 1.88997 A22 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A23 1.92419 0.00000 -0.00001 -0.00002 -0.00003 1.92416 A24 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92160 A25 1.88114 -0.00002 -0.00001 -0.00014 -0.00015 1.88099 A26 1.88118 -0.00002 -0.00001 -0.00015 -0.00016 1.88101 A27 1.94988 0.00003 -0.00006 0.00009 0.00003 1.94992 A28 1.89738 0.00003 0.00008 0.00023 0.00031 1.89769 A29 1.92628 0.00000 0.00000 -0.00001 -0.00001 1.92627 A30 1.92630 0.00000 0.00000 -0.00001 -0.00001 1.92629 A31 3.12393 0.00000 0.00000 0.00008 0.00007 3.12400 A32 3.15160 -0.00001 0.00001 -0.00011 -0.00010 3.15150 D1 -1.05436 0.00000 0.00006 -0.00059 -0.00054 -1.05490 D2 1.03461 0.00000 0.00005 -0.00059 -0.00054 1.03407 D3 3.13507 0.00000 0.00007 -0.00058 -0.00051 3.13456 D4 1.04274 0.00000 0.00010 -0.00057 -0.00047 1.04227 D5 3.13171 0.00000 0.00009 -0.00057 -0.00048 3.13124 D6 -1.05101 0.00000 0.00011 -0.00056 -0.00045 -1.05146 D7 -3.12372 0.00000 0.00007 -0.00051 -0.00044 -3.12416 D8 -1.03475 0.00000 0.00006 -0.00050 -0.00044 -1.03519 D9 1.06571 0.00000 0.00008 -0.00050 -0.00041 1.06530 D10 3.13903 0.00000 0.00003 -0.00003 0.00000 3.13903 D11 -1.04011 0.00000 0.00003 -0.00006 -0.00003 -1.04014 D12 1.04948 0.00000 0.00003 -0.00004 -0.00002 1.04946 D13 1.04034 0.00000 -0.00002 -0.00006 -0.00008 1.04026 D14 -3.13880 0.00000 -0.00001 -0.00009 -0.00011 -3.13891 D15 -1.04921 0.00000 -0.00002 -0.00008 -0.00009 -1.04930 D16 -1.05185 0.00000 0.00001 -0.00005 -0.00005 -1.05190 D17 1.05220 0.00000 0.00001 -0.00009 -0.00008 1.05212 D18 -3.14140 0.00000 0.00001 -0.00007 -0.00006 -3.14147 D19 1.05201 0.00000 -0.00011 0.00052 0.00041 1.05242 D20 -3.13076 0.00000 -0.00009 0.00053 0.00044 -3.13032 D21 -1.04181 0.00000 -0.00010 0.00053 0.00043 -1.04138 D22 -3.13407 0.00000 -0.00007 0.00054 0.00048 -3.13360 D23 -1.03366 0.00000 -0.00005 0.00055 0.00050 -1.03316 D24 1.05529 0.00000 -0.00005 0.00055 0.00050 1.05579 D25 -1.06477 0.00000 -0.00008 0.00047 0.00039 -1.06438 D26 1.03564 0.00000 -0.00006 0.00047 0.00041 1.03605 D27 3.12459 0.00000 -0.00007 0.00047 0.00041 3.12500 D28 3.10827 0.00000 0.00004 0.00021 0.00024 3.10851 D29 1.06322 0.00000 -0.00005 0.00009 0.00005 1.06326 D30 -1.05588 0.00000 -0.00001 0.00015 0.00015 -1.05573 D31 1.02265 0.00000 0.00003 0.00024 0.00027 1.02292 D32 -1.02240 0.00000 -0.00005 0.00013 0.00008 -1.02232 D33 -3.14150 0.00000 -0.00001 0.00019 0.00018 -3.14132 D34 -1.06292 0.00001 0.00003 0.00027 0.00030 -1.06262 D35 -3.10796 0.00000 -0.00006 0.00015 0.00010 -3.10787 D36 1.05612 0.00000 -0.00001 0.00022 0.00020 1.05632 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.487445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5117 -DE/DX = 0.0 ! ! R3 R(1,10) 1.514 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0905 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.4969 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1038 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4972 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9726 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.0981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2837 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8506 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0295 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1026 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2441 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2837 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.066 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0671 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.4524 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.3272 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9449 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0261 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8482 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.286 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2841 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2478 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.1018 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7814 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7835 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7201 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7117 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3675 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3691 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9882 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 180.5735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.4105 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.2787 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.6265 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.7447 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.4339 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.2184 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -178.976 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -59.2868 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 61.0609 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.853 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.5939 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.1306 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.6069 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -179.84 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.1155 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.2667 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.2865 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.9891 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.2758 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.3794 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.6912 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.5692 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.2244 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.4638 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.007 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.3379 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.0261 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 178.0905 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.9179 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.4975 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.5935 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5791 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.9946 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.9006 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -178.0732 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.5114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.506245 -1.676123 0.007253 2 6 0 0.000867 -3.102450 -0.015148 3 1 0 -0.362380 -3.580187 -0.924716 4 1 0 1.091224 -3.088866 -0.008704 5 1 0 -0.375569 -3.627189 0.862524 6 6 0 0.017629 -0.935355 -1.201842 7 1 0 -0.353710 0.089611 -1.180084 8 1 0 1.107752 -0.943821 -1.180033 9 1 0 -0.340191 -1.441400 -2.098128 10 6 0 -2.020026 -1.673694 -0.015405 11 1 0 -2.389292 -2.202596 0.862823 12 1 0 -2.370772 -0.641203 -0.010125 13 1 0 -2.349178 -2.176414 -0.924494 14 6 0 0.000756 -0.958621 1.255309 15 1 0 -0.357862 0.073708 1.215911 16 1 0 1.093579 -0.952109 1.216070 17 6 0 -0.459948 -1.610249 2.477789 18 7 0 -0.837194 -2.143714 3.435770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513960 0.000000 3 H 2.124789 1.089723 0.000000 4 H 2.132605 1.090460 1.787020 0.000000 5 H 2.134297 1.089662 1.787906 1.788941 0.000000 6 C 1.511652 2.470794 2.686325 2.685850 3.414993 7 H 2.133272 3.416439 3.678683 3.682754 4.241147 8 H 2.133284 2.691065 3.029340 2.444075 3.684121 9 H 2.124924 2.685929 2.439631 3.021388 3.680270 10 C 1.513953 2.474946 2.685024 3.417986 2.700211 11 H 2.134254 2.700635 3.033385 3.695811 2.466687 12 H 2.132563 3.417958 3.675288 4.239867 3.695736 13 H 2.124817 2.684617 2.432683 3.675269 3.032048 14 C 1.526270 2.492000 3.428846 2.706435 2.723446 15 H 2.131848 3.425226 4.234767 3.688008 3.717773 16 H 2.131870 2.708114 3.689116 2.462885 3.072368 17 C 2.471847 2.941725 3.932838 3.282543 2.585391 18 N 3.476046 3.678363 4.615490 4.059126 3.005893 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090374 1.789931 0.000000 9 H 1.089700 1.785212 1.785223 0.000000 10 C 2.470792 2.691158 3.416441 2.685804 0.000000 11 H 3.414968 3.683921 4.241119 3.680417 1.089669 12 H 2.685363 2.443652 3.682444 3.020486 1.090453 13 H 2.686805 3.030196 3.678988 2.440019 1.089730 14 C 2.457319 2.674990 2.675173 3.405123 2.491907 15 H 2.646645 2.396051 2.987296 3.643998 2.707829 16 H 2.646554 2.986868 2.396160 3.644038 3.425165 17 C 3.771372 4.034953 4.035031 4.580597 2.941748 18 N 4.868090 5.150496 5.150553 5.600383 3.678399 11 12 13 14 15 11 H 0.000000 12 H 1.788946 0.000000 13 H 1.787959 1.787011 0.000000 14 C 2.722838 2.706699 3.428812 0.000000 15 H 3.071309 2.462939 3.689135 1.093555 0.000000 16 H 3.717377 3.688082 4.234798 1.093547 1.777353 17 C 2.584832 3.283293 3.932590 1.459906 2.106767 18 N 3.005417 4.059999 4.615091 2.619354 3.174034 16 17 18 16 H 0.000000 17 C 2.106782 0.000000 18 N 3.174095 1.159581 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766110 1.7564939 1.7397879 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18180 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07109 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02096 -0.02025 -0.01669 0.00408 0.01296 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28844 0.29390 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41892 0.44265 0.47140 0.49045 Alpha virt. eigenvalues -- 0.52001 0.52641 0.54751 0.57859 0.58815 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63649 0.64204 0.66898 Alpha virt. eigenvalues -- 0.68194 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73283 0.74514 0.77623 0.77826 0.80147 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99768 1.02748 1.09800 Alpha virt. eigenvalues -- 1.24650 1.25287 1.26094 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30684 1.34490 1.37106 1.45169 1.52357 Alpha virt. eigenvalues -- 1.55035 1.60007 1.60934 1.61380 1.63366 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68695 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77186 1.81551 1.82006 1.82651 1.83826 Alpha virt. eigenvalues -- 1.86017 1.86806 1.89075 1.89092 1.90514 Alpha virt. eigenvalues -- 1.90881 1.92030 1.94660 1.97165 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11243 2.16835 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31453 2.38772 2.40796 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45533 2.46554 2.47903 2.49430 2.53356 Alpha virt. eigenvalues -- 2.61617 2.65556 2.67044 2.67450 2.71151 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76832 2.80023 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03130 3.03353 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20222 3.21975 3.22345 3.23271 3.29893 Alpha virt. eigenvalues -- 3.31096 3.90481 3.97323 4.09729 4.30692 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853292 0.229800 -0.028145 -0.029744 -0.027978 0.234954 2 C 0.229800 4.953210 0.389951 0.388590 0.387886 -0.043508 3 H -0.028145 0.389951 0.490788 -0.022772 -0.020527 -0.002943 4 H -0.029744 0.388590 -0.022772 0.497742 -0.021643 -0.002727 5 H -0.027978 0.387886 -0.020527 -0.021643 0.469168 0.003515 6 C 0.234954 -0.043508 -0.002943 -0.002727 0.003515 4.926288 7 H -0.028731 0.003737 0.000032 0.000011 -0.000174 0.389358 8 H -0.028730 -0.002927 -0.000405 0.003105 0.000025 0.389360 9 H -0.028044 -0.003016 0.002969 -0.000378 -0.000007 0.391932 10 C 0.229808 -0.044235 -0.003285 0.003662 -0.002682 -0.043507 11 H -0.027983 -0.002686 -0.000362 0.000029 0.002662 0.003515 12 H -0.029746 0.003663 0.000030 -0.000188 0.000029 -0.002727 13 H -0.028146 -0.003281 0.003272 0.000030 -0.000364 -0.002943 14 C 0.221260 -0.042347 0.003877 -0.001300 -0.006123 -0.045871 15 H -0.031018 0.003579 -0.000144 0.000016 0.000103 -0.002248 16 H -0.031015 -0.002922 -0.000047 0.003119 -0.000256 -0.002245 17 C -0.037555 -0.005722 0.000177 -0.001207 0.009677 0.004182 18 N -0.001097 -0.001583 0.000025 -0.000019 0.002225 -0.000043 7 8 9 10 11 12 1 N -0.028731 -0.028730 -0.028044 0.229808 -0.027983 -0.029746 2 C 0.003737 -0.002927 -0.003016 -0.044235 -0.002686 0.003663 3 H 0.000032 -0.000405 0.002969 -0.003285 -0.000362 0.000030 4 H 0.000011 0.003105 -0.000378 0.003662 0.000029 -0.000188 5 H -0.000174 0.000025 -0.000007 -0.002682 0.002662 0.000029 6 C 0.389358 0.389360 0.391932 -0.043507 0.003515 -0.002727 7 H 0.495953 -0.023093 -0.022244 -0.002932 0.000025 0.003107 8 H -0.023093 0.495943 -0.022243 0.003737 -0.000174 0.000011 9 H -0.022244 -0.022243 0.488272 -0.003011 -0.000007 -0.000379 10 C -0.002932 0.003737 -0.003011 4.953259 0.387879 0.388589 11 H 0.000025 -0.000174 -0.000007 0.387879 0.469159 -0.021643 12 H 0.003107 0.000011 -0.000379 0.388589 -0.021643 0.497754 13 H -0.000404 0.000032 0.002967 0.389953 -0.020521 -0.022773 14 C -0.003095 -0.003098 0.003615 -0.042362 -0.006127 -0.001305 15 H 0.003454 -0.000470 -0.000018 -0.002920 -0.000257 0.003120 16 H -0.000471 0.003453 -0.000018 0.003579 0.000103 0.000016 17 C 0.000126 0.000126 -0.000216 -0.005731 0.009691 -0.001203 18 N 0.000001 0.000001 0.000000 -0.001586 0.002229 -0.000019 13 14 15 16 17 18 1 N -0.028146 0.221260 -0.031018 -0.031015 -0.037555 -0.001097 2 C -0.003281 -0.042347 0.003579 -0.002922 -0.005722 -0.001583 3 H 0.003272 0.003877 -0.000144 -0.000047 0.000177 0.000025 4 H 0.000030 -0.001300 0.000016 0.003119 -0.001207 -0.000019 5 H -0.000364 -0.006123 0.000103 -0.000256 0.009677 0.002225 6 C -0.002943 -0.045871 -0.002248 -0.002245 0.004182 -0.000043 7 H -0.000404 -0.003095 0.003454 -0.000471 0.000126 0.000001 8 H 0.000032 -0.003098 -0.000470 0.003453 0.000126 0.000001 9 H 0.002967 0.003615 -0.000018 -0.000018 -0.000216 0.000000 10 C 0.389953 -0.042362 -0.002920 0.003579 -0.005731 -0.001586 11 H -0.020521 -0.006127 -0.000257 0.000103 0.009691 0.002229 12 H -0.022773 -0.001305 0.003120 0.000016 -0.001203 -0.000019 13 H 0.490770 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056395 0.386241 0.386233 0.258842 -0.080167 15 H -0.000047 0.386241 0.471675 -0.020948 -0.029254 -0.000374 16 H -0.000144 0.386233 -0.020948 0.471674 -0.029247 -0.000373 17 C 0.000176 0.258842 -0.029254 -0.029247 4.680654 0.792362 18 N 0.000025 -0.080167 -0.000374 -0.000373 0.792362 6.682863 Mulliken charges: 1 1 N -0.411182 2 C -0.208189 3 H 0.187510 4 H 0.183673 5 H 0.204463 6 C -0.194344 7 H 0.185338 8 H 0.185345 9 H 0.189825 10 C -0.208214 11 H 0.204469 12 H 0.183664 13 H 0.187520 14 C -0.088546 15 H 0.219511 16 H 0.219508 17 C 0.354121 18 N -0.394471 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411182 2 C 0.367457 6 C 0.366164 10 C 0.367438 14 C 0.350472 17 C 0.354121 18 N -0.394471 Electronic spatial extent (au): = 1529.7159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6321 Y= -6.9200 Z= -2.2895 Tot= 7.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1215 YY= -24.7640 ZZ= -45.6056 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7089 YY= 10.0664 ZZ= -10.7752 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.3956 YYY= 166.9638 ZZZ= -131.8110 XYY= 17.1316 XXY= 60.0129 XXZ= -32.3960 XZZ= 32.4596 YZZ= 89.6859 YYZ= -47.1201 XYZ= -7.9865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.5613 YYYY= -793.5695 ZZZZ= -892.8764 XXXY= -100.7001 XXXZ= 65.9589 YYYX= -108.3090 YYYZ= 215.6628 ZZZX= 109.3626 ZZZY= 281.1743 XXYY= -181.4204 XXZZ= -178.0039 YYZZ= -329.1293 XXYZ= 64.9414 YYXZ= 39.0444 ZZXY= -60.8071 N-N= 3.159078691496D+02 E-N=-1.330074850422D+03 KE= 3.033943904552D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|DAW1 1|18-Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||N(CH3)CH2CN OPT||1,1|N,-0.5062448149,-1.6761226 921,0.0072534855|C,0.0008673473,-3.1024500597,-0.0151477727|H,-0.36238 01924,-3.5801873984,-0.9247161747|H,1.0912235625,-3.0888655404,-0.0087 037993|H,-0.3755692716,-3.6271891502,0.8625237131|C,0.0176289244,-0.93 53552127,-1.2018418794|H,-0.353710192,0.0896108313,-1.1800837717|H,1.1 077520113,-0.9438212163,-1.180033387|H,-0.3401909408,-1.4414002435,-2. 0981281906|C,-2.0200261471,-1.6736936656,-0.0154046679|H,-2.3892919279 ,-2.2025960369,0.8628230693|H,-2.3707724096,-0.6412034233,-0.010124634 8|H,-2.3491780102,-2.1764137848,-0.9244940118|C,0.0007558416,-0.958620 9927,1.2553088804|H,-0.357862276,0.0737079036,1.2159108049|H,1.0935793 705,-0.9521092529,1.2160702085|C,-0.4599480407,-1.6102491735,2.4777888 78|N,-0.8371941345,-2.143714092,3.4357701601||Version=EM64W-G09RevD.01 |HF=-306.393761|RMSD=8.801e-010|RMSF=1.878e-005|Dipole=0.3809012,0.538 4903,-2.1698454|Quadrupole=0.5270141,7.4841165,-8.0111306,1.686293,2.5 438056,5.2314724|PG=C01 [X(C5H11N2)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:20:24 2013.