Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80555/Gau-850.inp" -scrdir="/home/scan-user-1/run/80555/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 851. 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: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444340.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.59526 -0.8857 -1.23688 H -0.34464 -1.43396 -1.23304 H 0.65709 -0.24878 -2.1179 H 1.43394 -1.57873 -1.21713 C 0.59542 -0.88698 1.236 H 1.43416 -1.57996 1.21546 H 0.65731 -0.25098 2.11765 H -0.34449 -1.43524 1.23168 C 1.96639 0.75179 0.00031 H 2.01225 1.37283 -0.89288 H 2.01234 1.37195 0.89412 H 2.78932 0.03998 -0.00008 C -0.4758 0.99031 0.00055 H -0.36784 1.6171 0.88791 H -0.36766 1.61815 -0.88603 N 0.66731 -0.01834 0. C -1.77846 0.33996 0.00009 N -2.80854 -0.17432 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 estimate D2E/DX2 ! ! R2 R(1,3) 1.0889 estimate D2E/DX2 ! ! R3 R(1,4) 1.0882 estimate D2E/DX2 ! ! R4 R(1,16) 1.5124 estimate D2E/DX2 ! ! R5 R(5,6) 1.0882 estimate D2E/DX2 ! ! R6 R(5,7) 1.0889 estimate D2E/DX2 ! ! R7 R(5,8) 1.0881 estimate D2E/DX2 ! ! R8 R(5,16) 1.5124 estimate D2E/DX2 ! ! R9 R(9,10) 1.0888 estimate D2E/DX2 ! ! R10 R(9,11) 1.0888 estimate D2E/DX2 ! ! R11 R(9,12) 1.0881 estimate D2E/DX2 ! ! R12 R(9,16) 1.5102 estimate D2E/DX2 ! ! R13 R(13,14) 1.0917 estimate D2E/DX2 ! ! R14 R(13,15) 1.0917 estimate D2E/DX2 ! ! R15 R(13,16) 1.5245 estimate D2E/DX2 ! ! R16 R(13,17) 1.456 estimate D2E/DX2 ! ! R17 R(17,18) 1.1513 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2813 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.1685 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1002 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0877 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8771 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.2814 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.086 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.172 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.2821 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2799 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.8774 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.0988 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2884 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.9367 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.0821 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.9369 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.081 estimate D2E/DX2 ! ! A18 A(12,9,16) 108.4801 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.6689 estimate D2E/DX2 ! ! A20 A(14,13,16) 107.818 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.1926 estimate D2E/DX2 ! ! A22 A(15,13,16) 107.8138 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.1963 estimate D2E/DX2 ! ! A24 A(16,13,17) 112.0444 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.6765 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4874 estimate D2E/DX2 ! ! A27 A(1,16,13) 110.1218 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.488 estimate D2E/DX2 ! ! A29 A(5,16,13) 110.1249 estimate D2E/DX2 ! ! A30 A(9,16,13) 107.9147 estimate D2E/DX2 ! ! A31 L(13,17,18,2,-1) 180.006 estimate D2E/DX2 ! ! A32 L(13,17,18,2,-2) 179.9892 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.102 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -179.7413 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -61.2417 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.4948 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -59.3381 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.1615 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.8096 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 60.3471 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 178.8468 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.8139 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.3425 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -178.8443 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.4977 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.3414 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -59.1605 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.1015 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.7421 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 61.2403 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.6004 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.8723 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.2616 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -179.8756 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -59.6037 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 60.2624 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.1378 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 60.1341 estimate D2E/DX2 ! ! D27 D(12,9,16,13) -179.9998 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -178.0496 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 60.8746 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -58.5887 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -60.8922 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 178.032 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 58.5687 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 60.53 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.5458 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 179.9909 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 6 0 0.595256 -0.885700 -1.236883 2 1 0 -0.344637 -1.433964 -1.233038 3 1 0 0.657086 -0.248775 -2.117901 4 1 0 1.433944 -1.578731 -1.217127 5 6 0 0.595417 -0.886982 1.235998 6 1 0 1.434159 -1.579961 1.215464 7 1 0 0.657309 -0.250983 2.117654 8 1 0 -0.344486 -1.435239 1.231679 9 6 0 1.966393 0.751793 0.000309 10 1 0 2.012253 1.372829 -0.892883 11 1 0 2.012335 1.371945 0.894116 12 1 0 2.789316 0.039980 -0.000084 13 6 0 -0.475799 0.990314 0.000554 14 1 0 -0.367837 1.617095 0.887909 15 1 0 -0.367661 1.618146 -0.886029 16 7 0 0.667306 -0.018343 0.000003 17 6 0 -1.778457 0.339955 0.000092 18 7 0 -2.808541 -0.174317 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088121 0.000000 3 H 1.088894 1.786366 0.000000 4 H 1.088154 1.784534 1.784288 0.000000 5 C 2.472881 2.697968 3.414638 2.683182 0.000000 6 H 2.683237 3.029949 3.672495 2.432591 1.088177 7 H 3.414621 3.691948 4.235556 3.672443 1.088872 8 H 2.697945 2.464717 3.691955 3.029860 1.088128 9 C 2.468207 3.411677 2.683698 2.682721 2.468215 10 H 2.688340 3.680859 2.442692 3.025109 3.412668 11 H 3.412657 4.237125 3.679087 3.674013 2.688362 12 H 2.683366 3.676187 3.019095 2.436894 2.683347 13 C 2.489546 2.723247 2.703076 3.424888 2.489592 14 H 3.421443 3.715900 3.683318 4.229763 2.705444 15 H 2.705467 3.071860 2.460286 3.684485 3.421430 16 N 1.512411 2.132698 2.130427 2.122251 1.512410 17 C 2.943952 2.592921 3.280909 3.934781 2.944166 18 N 3.690760 3.029496 4.062204 4.631672 3.690878 6 7 8 9 10 6 H 0.000000 7 H 1.784272 0.000000 8 H 1.784597 1.786339 0.000000 9 C 2.682713 2.683731 3.411677 0.000000 10 H 3.674002 3.679126 4.237125 1.088844 0.000000 11 H 3.025112 2.442752 3.680874 1.088848 1.786999 12 H 2.436846 3.019094 3.676170 1.088063 1.782527 13 C 3.424947 2.703121 2.723274 2.453812 2.671133 14 H 3.684515 2.460267 3.071720 2.642955 2.982568 15 H 4.229742 3.683248 3.715963 2.642720 2.392534 16 N 2.122277 2.130415 2.132684 1.510211 2.131077 17 C 3.934985 3.281194 2.593143 3.767428 4.029109 18 N 4.631820 4.062336 3.029619 4.863916 5.141100 11 12 13 14 15 11 H 0.000000 12 H 1.782533 0.000000 13 C 2.671124 3.400605 0.000000 14 H 2.392772 3.639154 1.091746 0.000000 15 H 2.982266 3.638957 1.091740 1.773938 0.000000 16 N 2.131066 2.122811 1.524493 2.129450 2.129391 17 C 4.029192 4.577612 1.455982 2.099799 2.099840 18 N 5.141135 5.601957 2.607307 3.155095 3.155284 16 17 18 16 N 0.000000 17 C 2.471869 0.000000 18 N 3.479345 1.151325 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595256 -0.885700 1.236883 2 1 0 0.344637 -1.433964 1.233038 3 1 0 -0.657086 -0.248775 2.117901 4 1 0 -1.433944 -1.578731 1.217127 5 6 0 -0.595417 -0.886982 -1.235998 6 1 0 -1.434159 -1.579961 -1.215464 7 1 0 -0.657309 -0.250983 -2.117654 8 1 0 0.344486 -1.435239 -1.231679 9 6 0 -1.966393 0.751793 -0.000309 10 1 0 -2.012253 1.372829 0.892883 11 1 0 -2.012335 1.371945 -0.894116 12 1 0 -2.789316 0.039980 0.000084 13 6 0 0.475799 0.990314 -0.000554 14 1 0 0.367837 1.617095 -0.887909 15 1 0 0.367661 1.618146 0.886029 16 7 0 -0.667306 -0.018343 -0.000003 17 6 0 1.778457 0.339955 -0.000092 18 7 0 2.808541 -0.174317 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4897991 1.7556504 1.7397937 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2908346599 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 on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.08D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393557043 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66848 -14.51279 -10.47055 -10.42949 -10.42436 Alpha occ. eigenvalues -- -10.42435 -10.40072 -1.21587 -1.08156 -0.97348 Alpha occ. eigenvalues -- -0.94091 -0.93835 -0.83617 -0.74475 -0.72443 Alpha occ. eigenvalues -- -0.71872 -0.66958 -0.65289 -0.61768 -0.60914 Alpha occ. eigenvalues -- -0.60098 -0.59382 -0.59226 -0.59173 -0.52451 Alpha occ. eigenvalues -- -0.51062 -0.50189 Alpha virt. eigenvalues -- -0.18052 -0.13863 -0.12231 -0.08259 -0.07751 Alpha virt. eigenvalues -- -0.07050 -0.06077 -0.04121 -0.03718 -0.03520 Alpha virt. eigenvalues -- -0.02065 -0.02001 -0.01563 0.00475 0.01585 Alpha virt. eigenvalues -- 0.02440 0.03417 0.04087 0.17037 0.27859 Alpha virt. eigenvalues -- 0.27922 0.28819 0.29350 0.34942 0.36061 Alpha virt. eigenvalues -- 0.39380 0.41838 0.44362 0.47154 0.49054 Alpha virt. eigenvalues -- 0.52031 0.52666 0.54773 0.57908 0.59093 Alpha virt. eigenvalues -- 0.61113 0.61902 0.63814 0.64340 0.67021 Alpha virt. eigenvalues -- 0.68212 0.68391 0.69635 0.71509 0.72680 Alpha virt. eigenvalues -- 0.73328 0.74594 0.77687 0.77882 0.80307 Alpha virt. eigenvalues -- 0.82514 0.82771 1.00037 1.02775 1.10126 Alpha virt. eigenvalues -- 1.24733 1.25317 1.26217 1.26303 1.29069 Alpha virt. eigenvalues -- 1.31193 1.34370 1.36824 1.45778 1.52882 Alpha virt. eigenvalues -- 1.55166 1.60135 1.61136 1.61448 1.63379 Alpha virt. eigenvalues -- 1.65775 1.66703 1.68855 1.68916 1.76839 Alpha virt. eigenvalues -- 1.77417 1.81632 1.82119 1.82692 1.84116 Alpha virt. eigenvalues -- 1.86318 1.87174 1.89182 1.89291 1.90787 Alpha virt. eigenvalues -- 1.91046 1.92287 1.95053 1.98214 2.07811 Alpha virt. eigenvalues -- 2.10373 2.11326 2.16822 2.20588 2.21469 Alpha virt. eigenvalues -- 2.31802 2.39055 2.41062 2.43420 2.43868 Alpha virt. eigenvalues -- 2.45746 2.46877 2.48097 2.49742 2.54128 Alpha virt. eigenvalues -- 2.62581 2.65861 2.67445 2.67836 2.71557 Alpha virt. eigenvalues -- 2.71748 2.73640 2.77806 2.80673 2.95216 Alpha virt. eigenvalues -- 3.00586 3.03515 3.03697 3.15985 3.19668 Alpha virt. eigenvalues -- 3.20508 3.22321 3.22675 3.23804 3.30300 Alpha virt. eigenvalues -- 3.31486 3.91131 3.98233 4.10689 4.30791 Alpha virt. eigenvalues -- 4.32361 4.33559 4.55205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951670 0.388331 0.388928 0.390298 -0.044408 -0.003294 2 H 0.388331 0.469357 -0.021660 -0.020659 -0.002677 -0.000368 3 H 0.388928 -0.021660 0.497280 -0.022789 0.003686 0.000029 4 H 0.390298 -0.020659 -0.022789 0.490599 -0.003293 0.003278 5 C -0.044408 -0.002677 0.003686 -0.003293 4.951657 0.390298 6 H -0.003294 -0.000368 0.000029 0.003278 0.390298 0.490595 7 H 0.003686 0.000029 -0.000190 0.000029 0.388929 -0.022791 8 H -0.002678 0.002684 0.000029 -0.000368 0.388331 -0.020656 9 C -0.043671 0.003539 -0.002737 -0.002976 -0.043669 -0.002977 10 H -0.002949 0.000026 0.003107 -0.000411 0.003765 0.000034 11 H 0.003766 -0.000176 0.000011 0.000034 -0.002949 -0.000411 12 H -0.003026 -0.000005 -0.000380 0.002986 -0.003025 0.002986 13 C -0.042403 -0.006164 -0.001268 0.003910 -0.042399 0.003910 14 H 0.003608 0.000099 0.000017 -0.000147 -0.002956 -0.000045 15 H -0.002957 -0.000250 0.003126 -0.000045 0.003608 -0.000147 16 N 0.230357 -0.027944 -0.029785 -0.028214 0.230354 -0.028213 17 C -0.005592 0.009512 -0.001248 0.000171 -0.005588 0.000170 18 N -0.001463 0.002032 -0.000023 0.000023 -0.001462 0.000023 7 8 9 10 11 12 1 C 0.003686 -0.002678 -0.043671 -0.002949 0.003766 -0.003026 2 H 0.000029 0.002684 0.003539 0.000026 -0.000176 -0.000005 3 H -0.000190 0.000029 -0.002737 0.003107 0.000011 -0.000380 4 H 0.000029 -0.000368 -0.002976 -0.000411 0.000034 0.002986 5 C 0.388929 0.388331 -0.043669 0.003765 -0.002949 -0.003025 6 H -0.022791 -0.020656 -0.002977 0.000034 -0.000411 0.002986 7 H 0.497279 -0.021661 -0.002737 0.000011 0.003107 -0.000380 8 H -0.021661 0.469362 0.003539 -0.000176 0.000026 -0.000005 9 C -0.002737 0.003539 4.925602 0.389663 0.389661 0.392196 10 H 0.000011 -0.000176 0.389663 0.495719 -0.023140 -0.022268 11 H 0.003107 0.000026 0.389661 -0.023140 0.495721 -0.022268 12 H -0.000380 -0.000005 0.392196 -0.022268 -0.022268 0.488161 13 C -0.001271 -0.006159 -0.046098 -0.003121 -0.003119 0.003645 14 H 0.003127 -0.000250 -0.002269 -0.000478 0.003463 -0.000015 15 H 0.000017 0.000099 -0.002269 0.003465 -0.000478 -0.000015 16 N -0.029782 -0.027946 0.235422 -0.028757 -0.028759 -0.028108 17 C -0.001246 0.009508 0.004189 0.000126 0.000126 -0.000216 18 N -0.000023 0.002032 -0.000046 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042403 0.003608 -0.002957 0.230357 -0.005592 -0.001463 2 H -0.006164 0.000099 -0.000250 -0.027944 0.009512 0.002032 3 H -0.001268 0.000017 0.003126 -0.029785 -0.001248 -0.000023 4 H 0.003910 -0.000147 -0.000045 -0.028214 0.000171 0.000023 5 C -0.042399 -0.002956 0.003608 0.230354 -0.005588 -0.001462 6 H 0.003910 -0.000045 -0.000147 -0.028213 0.000170 0.000023 7 H -0.001271 0.003127 0.000017 -0.029782 -0.001246 -0.000023 8 H -0.006159 -0.000250 0.000099 -0.027946 0.009508 0.002032 9 C -0.046098 -0.002269 -0.002269 0.235422 0.004189 -0.000046 10 H -0.003121 -0.000478 0.003465 -0.028757 0.000126 0.000001 11 H -0.003119 0.003463 -0.000478 -0.028759 0.000126 0.000001 12 H 0.003645 -0.000015 -0.000015 -0.028108 -0.000216 0.000000 13 C 5.059088 0.387325 0.387315 0.220309 0.256964 -0.081972 14 H 0.387325 0.471413 -0.020926 -0.031114 -0.029939 -0.000495 15 H 0.387315 -0.020926 0.471433 -0.031120 -0.029932 -0.000492 16 N 0.220309 -0.031114 -0.031120 6.851833 -0.036427 -0.000941 17 C 0.256964 -0.029939 -0.029932 -0.036427 4.668629 0.808266 18 N -0.081972 -0.000495 -0.000492 -0.000941 0.808266 6.667761 Mulliken charges: 1 1 C -0.208202 2 H 0.204293 3 H 0.183864 4 H 0.187576 5 C -0.208200 6 H 0.187578 7 H 0.183865 8 H 0.204290 9 C -0.194362 10 H 0.185383 11 H 0.185383 12 H 0.189735 13 C -0.088493 14 H 0.219582 15 H 0.219567 16 N -0.411164 17 C 0.352527 18 N -0.393223 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367531 5 C 0.367533 9 C 0.366139 13 C 0.350656 16 N -0.411164 17 C 0.352527 18 N -0.393223 Electronic spatial extent (au): = 801.8667 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6893 Y= 0.9991 Z= -0.0005 Tot= 5.7763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9628 YY= -33.6593 ZZ= -34.5834 XY= 1.8522 XZ= -0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5610 YY= 2.7425 ZZ= 1.8184 XY= 1.8522 XZ= -0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2985 YYY= 1.2171 ZZZ= 0.0008 XYY= -5.4787 XXY= 5.1937 XXZ= -0.0022 XZZ= -5.7011 YZZ= -1.0092 YYZ= -0.0017 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.8157 YYYY= -189.0143 ZZZZ= -177.6587 XXXY= 9.9501 XXXZ= -0.0035 YYYX= 2.9358 YYYZ= 0.0093 ZZZX= 0.0000 ZZZY= -0.0069 XXYY= -126.5962 XXZZ= -134.5847 YYZZ= -55.7719 XXYZ= -0.0044 YYXZ= -0.0016 ZZXY= 0.2111 N-N= 3.162908346599D+02 E-N=-1.330889938414D+03 KE= 3.034753982240D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034237 0.000045558 0.000209031 2 1 -0.001005383 -0.000426110 0.000048665 3 1 0.000084634 0.000615262 -0.000834809 4 1 0.000845273 -0.000683905 0.000009828 5 6 -0.000034400 0.000035131 -0.000218776 6 1 0.000829748 -0.000677469 -0.000013093 7 1 0.000086117 0.000624939 0.000846536 8 1 -0.000999070 -0.000428627 -0.000048877 9 6 -0.000181942 -0.000102228 0.000004885 10 1 0.000046109 0.000590845 -0.000871113 11 1 0.000047638 0.000588968 0.000869341 12 1 0.000850432 -0.000734783 0.000000020 13 6 0.001202574 0.000404321 -0.000002367 14 1 0.000347495 0.000713566 0.001005122 15 1 0.000341013 0.000718482 -0.001006909 16 7 -0.000060122 0.000017020 -0.000003052 17 6 0.015706882 0.008357600 0.000015132 18 7 -0.018072761 -0.009658570 -0.000009564 ------------------------------------------------------------------- Cartesian Forces: Max 0.018072761 RMS 0.003731482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020488331 RMS 0.002291543 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 --- 0.00230 0.00230 0.00230 0.00234 0.04548 Eigenvalues --- 0.04748 0.04912 0.04981 0.04981 0.05481 Eigenvalues --- 0.05785 0.05804 0.05804 0.05868 0.05892 Eigenvalues --- 0.05892 0.06249 0.14254 0.14511 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 --- 0.22513 0.29938 0.31109 0.31109 0.31329 Eigenvalues --- 0.34612 0.34612 0.34941 0.34943 0.34946 Eigenvalues --- 0.34947 0.35024 0.35027 0.35030 0.35031 Eigenvalues --- 0.35037 0.37472 1.33643 RFO step: Lambda=-4.24485611D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00978377 RMS(Int)= 0.00010115 Iteration 2 RMS(Cart)= 0.00012990 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 0.00108 0.00000 0.00308 0.00308 2.05933 R2 2.05771 0.00104 0.00000 0.00297 0.00297 2.06069 R3 2.05631 0.00109 0.00000 0.00311 0.00311 2.05942 R4 2.85804 0.00073 0.00000 0.00233 0.00233 2.86037 R5 2.05636 0.00107 0.00000 0.00306 0.00306 2.05942 R6 2.05767 0.00106 0.00000 0.00302 0.00302 2.06069 R7 2.05626 0.00108 0.00000 0.00307 0.00307 2.05933 R8 2.85804 0.00072 0.00000 0.00232 0.00232 2.86036 R9 2.05762 0.00106 0.00000 0.00302 0.00302 2.06064 R10 2.05762 0.00105 0.00000 0.00301 0.00301 2.06064 R11 2.05614 0.00112 0.00000 0.00319 0.00319 2.05933 R12 2.85388 0.00083 0.00000 0.00265 0.00265 2.85654 R13 2.06310 0.00126 0.00000 0.00363 0.00363 2.06673 R14 2.06309 0.00126 0.00000 0.00364 0.00364 2.06673 R15 2.88087 0.00070 0.00000 0.00235 0.00235 2.88322 R16 2.75141 0.00271 0.00000 0.00722 0.00722 2.75862 R17 2.17569 0.02049 0.00000 0.01533 0.01533 2.19101 A1 1.92477 0.00004 0.00000 -0.00006 -0.00006 1.92471 A2 1.92280 0.00009 0.00000 0.00079 0.00079 1.92360 A3 1.90416 -0.00016 0.00000 -0.00100 -0.00100 1.90315 A4 1.92139 -0.00001 0.00000 0.00003 0.00003 1.92142 A5 1.90026 -0.00001 0.00000 -0.00017 -0.00017 1.90009 A6 1.88987 0.00004 0.00000 0.00040 0.00040 1.89027 A7 1.92136 0.00000 0.00000 0.00005 0.00005 1.92141 A8 1.92286 0.00008 0.00000 0.00074 0.00074 1.92361 A9 1.88988 0.00004 0.00000 0.00039 0.00039 1.89027 A10 1.92475 0.00004 0.00000 -0.00004 -0.00004 1.92471 A11 1.90027 -0.00001 0.00000 -0.00017 -0.00017 1.90009 A12 1.90413 -0.00015 0.00000 -0.00098 -0.00098 1.90315 A13 1.92490 0.00001 0.00000 0.00007 0.00007 1.92496 A14 1.91876 0.00000 0.00000 -0.00002 -0.00002 1.91874 A15 1.90384 -0.00001 0.00000 -0.00006 -0.00006 1.90379 A16 1.91876 0.00000 0.00000 -0.00002 -0.00002 1.91874 A17 1.90382 -0.00001 0.00000 -0.00004 -0.00004 1.90379 A18 1.89334 0.00001 0.00000 0.00006 0.00006 1.89340 A19 1.89663 0.00009 0.00000 0.00067 0.00067 1.89730 A20 1.88178 -0.00004 0.00000 -0.00061 -0.00061 1.88116 A21 1.92322 0.00053 0.00000 0.00260 0.00259 1.92582 A22 1.88171 -0.00003 0.00000 -0.00053 -0.00053 1.88118 A23 1.92329 0.00053 0.00000 0.00259 0.00259 1.92588 A24 1.95554 -0.00107 0.00000 -0.00472 -0.00472 1.95082 A25 1.91422 0.00002 0.00000 -0.00079 -0.00079 1.91343 A26 1.91092 0.00001 0.00000 0.00073 0.00073 1.91164 A27 1.92199 -0.00008 0.00000 -0.00120 -0.00120 1.92079 A28 1.91093 0.00001 0.00000 0.00072 0.00072 1.91164 A29 1.92204 -0.00009 0.00000 -0.00127 -0.00127 1.92077 A30 1.88347 0.00014 0.00000 0.00187 0.00187 1.88534 A31 3.14170 -0.00111 0.00000 -0.02209 -0.02209 3.11961 A32 3.14140 -0.00059 0.00000 -0.01165 -0.01165 3.12976 D1 1.04898 -0.00001 0.00000 0.00711 0.00711 1.05608 D2 -3.13708 0.00001 0.00000 0.00795 0.00795 -3.12913 D3 -1.06887 0.00014 0.00000 0.00996 0.00996 -1.05891 D4 -3.13278 -0.00005 0.00000 0.00632 0.00632 -3.12645 D5 -1.03565 -0.00003 0.00000 0.00717 0.00717 -1.02848 D6 1.03256 0.00009 0.00000 0.00918 0.00918 1.04174 D7 -1.04387 -0.00004 0.00000 0.00649 0.00649 -1.03738 D8 1.05326 -0.00002 0.00000 0.00734 0.00734 1.06059 D9 3.12146 0.00010 0.00000 0.00935 0.00935 3.13081 D10 1.04395 0.00004 0.00000 -0.00666 -0.00666 1.03729 D11 -1.05318 0.00002 0.00000 -0.00750 -0.00750 -1.06068 D12 -3.12142 -0.00010 0.00000 -0.00947 -0.00947 -3.13089 D13 3.13283 0.00005 0.00000 -0.00647 -0.00647 3.12636 D14 1.03570 0.00003 0.00000 -0.00732 -0.00732 1.02838 D15 -1.03254 -0.00009 0.00000 -0.00928 -0.00928 -1.04182 D16 -1.04897 0.00001 0.00000 -0.00721 -0.00721 -1.05618 D17 3.13709 -0.00001 0.00000 -0.00806 -0.00806 3.12903 D18 1.06884 -0.00014 0.00000 -0.01002 -0.01002 1.05882 D19 1.04022 -0.00001 0.00000 0.00003 0.00003 1.04025 D20 3.13936 0.00001 0.00000 -0.00005 -0.00005 3.13932 D21 -1.05176 0.00000 0.00000 -0.00005 -0.00005 -1.05182 D22 -3.13942 -0.00001 0.00000 0.00006 0.00006 -3.13937 D23 -1.04028 0.00002 0.00000 -0.00002 -0.00002 -1.04030 D24 1.05178 0.00000 0.00000 -0.00003 -0.00003 1.05175 D25 -1.04960 -0.00001 0.00000 0.00005 0.00005 -1.04956 D26 1.04954 0.00001 0.00000 -0.00003 -0.00003 1.04951 D27 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D28 -3.10755 -0.00008 0.00000 -0.00107 -0.00107 -3.10862 D29 1.06246 0.00001 0.00000 0.00151 0.00151 1.06397 D30 -1.02257 -0.00003 0.00000 0.00024 0.00024 -1.02232 D31 -1.06277 -0.00001 0.00000 -0.00089 -0.00089 -1.06366 D32 3.10725 0.00008 0.00000 0.00169 0.00169 3.10894 D33 1.02222 0.00004 0.00000 0.00043 0.00043 1.02265 D34 1.05645 -0.00004 0.00000 -0.00095 -0.00095 1.05550 D35 -1.05672 0.00005 0.00000 0.00163 0.00163 -1.05510 D36 3.14143 0.00000 0.00000 0.00036 0.00036 -3.14139 Item Value Threshold Converged? Maximum Force 0.020488 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.066720 0.001800 NO RMS Displacement 0.009847 0.001200 NO Predicted change in Energy=-2.127211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592516 -0.883407 -1.237575 2 1 0 -0.354233 -1.423057 -1.236230 3 1 0 0.663296 -0.246613 -2.119960 4 1 0 1.425983 -1.585164 -1.214557 5 6 0 0.592577 -0.884700 1.236628 6 1 0 1.425991 -1.586490 1.212789 7 1 0 0.663496 -0.248839 2.119677 8 1 0 -0.354217 -1.424271 1.234812 9 6 0 1.970129 0.752296 0.000351 10 1 0 2.017680 1.374099 -0.894167 11 1 0 2.017703 1.373200 0.895492 12 1 0 2.792496 0.037267 -0.000018 13 6 0 -0.475459 0.995210 0.000556 14 1 0 -0.366156 1.622791 0.889548 15 1 0 -0.366414 1.623529 -0.887945 16 7 0 0.667813 -0.015134 -0.000018 17 6 0 -1.778936 0.337971 0.000525 18 7 0 -2.800910 -0.209623 -0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089751 0.000000 3 H 1.090468 1.788956 0.000000 4 H 1.089798 1.787713 1.786943 0.000000 5 C 2.474204 2.702093 3.417432 2.682075 0.000000 6 H 2.682031 3.032096 3.672082 2.427347 1.089797 7 H 3.417434 3.698199 4.239637 3.672093 1.090469 8 H 2.702135 2.471043 3.698203 3.032228 1.089752 9 C 2.470992 3.415253 2.683533 2.689947 2.470989 10 H 2.691720 3.683350 2.442055 3.034797 3.416633 11 H 3.416637 4.241388 3.681191 3.681625 2.691741 12 H 2.686838 3.682753 3.017985 2.444329 2.686813 13 C 2.490531 2.718888 2.708408 3.427873 2.490509 14 H 3.424139 3.714332 3.689387 4.234382 2.706869 15 H 2.706754 3.066453 2.464872 3.689861 3.424133 16 N 1.513643 2.134255 2.132547 2.124834 1.513638 17 C 2.940824 2.580806 3.286745 3.930188 2.940570 18 N 3.674325 2.997776 4.061513 4.607997 3.674368 6 7 8 9 10 6 H 0.000000 7 H 1.786940 0.000000 8 H 1.787719 1.788957 0.000000 9 C 2.689984 2.683487 3.415249 0.000000 10 H 3.681637 3.681168 4.241383 1.090441 0.000000 11 H 3.034892 2.442031 3.683339 1.090442 1.789659 12 H 2.444346 3.017881 3.682758 1.089750 1.785207 13 C 3.427856 2.708422 2.718820 2.457622 2.675785 14 H 3.689954 2.465036 3.066584 2.647009 2.987668 15 H 4.234386 3.689481 3.714207 2.647177 2.397114 16 N 2.124828 2.132544 2.134249 1.511614 2.133451 17 C 3.929974 3.286431 2.580463 3.771890 4.035881 18 N 4.607988 4.061663 2.997781 4.867042 5.150373 11 12 13 14 15 11 H 0.000000 12 H 1.785206 0.000000 13 C 2.675751 3.405464 0.000000 14 H 2.396897 3.644489 1.093668 0.000000 15 H 2.987863 3.644634 1.093668 1.777493 0.000000 16 N 2.133451 2.125330 1.525735 2.131482 2.131491 17 C 4.035732 4.581312 1.459801 2.106436 2.106480 18 N 5.150383 5.598852 2.619035 3.174467 3.174190 16 17 18 16 N 0.000000 17 C 2.472097 0.000000 18 N 3.474170 1.159435 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583800 -0.887391 1.236578 2 1 0 0.367832 -1.418382 1.234669 3 1 0 -0.660419 -0.252267 2.119678 4 1 0 -1.410831 -1.596694 1.212726 5 6 0 -0.583753 -0.885888 -1.237626 6 1 0 -1.410733 -1.595277 -1.214620 7 1 0 -0.660435 -0.249703 -2.119959 8 1 0 0.367922 -1.416803 -1.236373 9 6 0 -1.976226 0.737077 0.000434 10 1 0 -2.029481 1.357410 0.895651 11 1 0 -2.029427 1.358533 -0.894008 12 1 0 -2.792038 0.014577 -0.000045 13 6 0 0.467044 1.002287 0.000622 14 1 0 0.352056 1.629848 -0.887665 15 1 0 0.352239 1.628580 0.889827 16 7 0 -0.666965 -0.018443 -0.000001 17 6 0 1.776462 0.356964 -0.000026 18 7 0 2.803387 -0.181287 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4783316 1.7577382 1.7409632 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9643723847 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 on. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000556 0.000015 -0.002743 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393768542 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032755 -0.000228777 -0.000208706 2 1 0.000067475 0.000038956 0.000033479 3 1 0.000009918 0.000026614 0.000029709 4 1 0.000000220 0.000085106 0.000025197 5 6 0.000036724 -0.000230001 0.000211781 6 1 0.000000419 0.000084397 -0.000024898 7 1 0.000009163 0.000026235 -0.000030275 8 1 0.000069622 0.000037666 -0.000033193 9 6 0.000003243 0.000090082 -0.000000139 10 1 -0.000032909 -0.000038147 0.000000172 11 1 -0.000032843 -0.000038730 -0.000000585 12 1 -0.000063838 -0.000054457 -0.000000792 13 6 -0.000067435 0.000754440 0.000023544 14 1 -0.000000980 -0.000020128 -0.000052295 15 1 -0.000009876 -0.000023757 0.000050994 16 7 -0.000049655 -0.000324836 0.000000230 17 6 0.000505557 -0.000113915 -0.000042272 18 7 -0.000477560 -0.000070747 0.000018047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754440 RMS 0.000163431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457952 RMS 0.000093555 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= -2.11D-04 DEPred=-2.13D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 5.0454D-01 1.4278D-01 Trust test= 9.94D-01 RLast= 4.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00234 0.04589 Eigenvalues --- 0.04740 0.04897 0.04981 0.05205 0.05514 Eigenvalues --- 0.05786 0.05811 0.05813 0.05868 0.05891 Eigenvalues --- 0.05891 0.06259 0.14261 0.14518 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.22417 0.29768 0.31020 0.31109 0.31375 Eigenvalues --- 0.34612 0.34657 0.34938 0.34942 0.34946 Eigenvalues --- 0.34950 0.35025 0.35026 0.35030 0.35033 Eigenvalues --- 0.35240 0.37388 1.28289 RFO step: Lambda=-6.74625916D-06 EMin= 2.29999613D-03 Quartic linear search produced a step of -0.00971. Iteration 1 RMS(Cart)= 0.00360845 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 -0.00008 -0.00003 -0.00014 -0.00017 2.05916 R2 2.06069 -0.00001 -0.00003 0.00006 0.00003 2.06071 R3 2.05942 -0.00005 -0.00003 -0.00007 -0.00010 2.05932 R4 2.86037 0.00014 -0.00002 0.00050 0.00047 2.86084 R5 2.05942 -0.00005 -0.00003 -0.00007 -0.00009 2.05932 R6 2.06069 -0.00001 -0.00003 0.00006 0.00003 2.06072 R7 2.05933 -0.00008 -0.00003 -0.00015 -0.00018 2.05916 R8 2.86036 0.00014 -0.00002 0.00051 0.00049 2.86085 R9 2.06064 -0.00002 -0.00003 0.00002 -0.00001 2.06063 R10 2.06064 -0.00002 -0.00003 0.00002 -0.00001 2.06063 R11 2.05933 -0.00002 -0.00003 0.00004 0.00001 2.05934 R12 2.85654 -0.00013 -0.00003 -0.00034 -0.00036 2.85617 R13 2.06673 -0.00006 -0.00004 -0.00006 -0.00010 2.06664 R14 2.06673 -0.00006 -0.00004 -0.00007 -0.00010 2.06663 R15 2.88322 0.00038 -0.00002 0.00132 0.00130 2.88452 R16 2.75862 0.00007 -0.00007 0.00036 0.00029 2.75892 R17 2.19101 0.00046 -0.00015 0.00075 0.00060 2.19161 A1 1.92471 0.00004 0.00000 0.00039 0.00039 1.92510 A2 1.92360 0.00005 -0.00001 0.00042 0.00041 1.92401 A3 1.90315 -0.00001 0.00001 0.00001 0.00002 1.90317 A4 1.92142 0.00003 0.00000 0.00000 0.00000 1.92142 A5 1.90009 -0.00005 0.00000 -0.00032 -0.00032 1.89978 A6 1.89027 -0.00008 0.00000 -0.00053 -0.00053 1.88974 A7 1.92141 0.00003 0.00000 0.00000 0.00000 1.92142 A8 1.92361 0.00005 -0.00001 0.00040 0.00040 1.92400 A9 1.89027 -0.00008 0.00000 -0.00053 -0.00053 1.88974 A10 1.92471 0.00004 0.00000 0.00039 0.00039 1.92510 A11 1.90009 -0.00005 0.00000 -0.00032 -0.00032 1.89978 A12 1.90315 -0.00001 0.00001 0.00002 0.00003 1.90318 A13 1.92496 0.00005 0.00000 0.00044 0.00044 1.92541 A14 1.91874 0.00006 0.00000 0.00031 0.00031 1.91905 A15 1.90379 -0.00004 0.00000 -0.00020 -0.00020 1.90359 A16 1.91874 0.00006 0.00000 0.00031 0.00031 1.91905 A17 1.90379 -0.00004 0.00000 -0.00020 -0.00020 1.90359 A18 1.89340 -0.00010 0.00000 -0.00070 -0.00070 1.89270 A19 1.89730 -0.00001 -0.00001 0.00004 0.00004 1.89734 A20 1.88116 0.00003 0.00001 0.00019 0.00020 1.88136 A21 1.92582 0.00005 -0.00003 0.00028 0.00025 1.92607 A22 1.88118 0.00004 0.00001 0.00017 0.00017 1.88135 A23 1.92588 0.00004 -0.00003 0.00011 0.00009 1.92597 A24 1.95082 -0.00014 0.00005 -0.00077 -0.00073 1.95009 A25 1.91343 -0.00003 0.00001 0.00040 0.00041 1.91383 A26 1.91164 -0.00001 -0.00001 -0.00084 -0.00085 1.91079 A27 1.92079 0.00008 0.00001 0.00127 0.00128 1.92207 A28 1.91164 -0.00002 -0.00001 -0.00085 -0.00085 1.91079 A29 1.92077 0.00009 0.00001 0.00132 0.00133 1.92210 A30 1.88534 -0.00011 -0.00002 -0.00133 -0.00135 1.88399 A31 3.11961 0.00032 0.00021 0.00570 0.00591 3.12552 A32 3.12976 0.00013 0.00011 0.00224 0.00235 3.13211 D1 1.05608 0.00005 -0.00007 -0.00387 -0.00394 1.05214 D2 -3.12913 0.00000 -0.00008 -0.00519 -0.00527 -3.13439 D3 -1.05891 -0.00009 -0.00010 -0.00657 -0.00667 -1.06558 D4 -3.12645 0.00007 -0.00006 -0.00358 -0.00364 -3.13009 D5 -1.02848 0.00002 -0.00007 -0.00490 -0.00497 -1.03344 D6 1.04174 -0.00008 -0.00009 -0.00628 -0.00637 1.03537 D7 -1.03738 0.00004 -0.00006 -0.00407 -0.00413 -1.04151 D8 1.06059 -0.00001 -0.00007 -0.00539 -0.00546 1.05514 D9 3.13081 -0.00011 -0.00009 -0.00677 -0.00686 3.12395 D10 1.03729 -0.00004 0.00006 0.00427 0.00434 1.04163 D11 -1.06068 0.00001 0.00007 0.00559 0.00566 -1.05502 D12 -3.13089 0.00010 0.00009 0.00694 0.00703 -3.12385 D13 3.12636 -0.00006 0.00006 0.00379 0.00385 3.13021 D14 1.02838 -0.00002 0.00007 0.00510 0.00517 1.03356 D15 -1.04182 0.00008 0.00009 0.00645 0.00654 -1.03528 D16 -1.05618 -0.00005 0.00007 0.00409 0.00416 -1.05202 D17 3.12903 0.00000 0.00008 0.00540 0.00548 3.13451 D18 1.05882 0.00009 0.00010 0.00675 0.00685 1.06568 D19 1.04025 0.00002 0.00000 0.00020 0.00020 1.04046 D20 3.13932 -0.00004 0.00000 -0.00035 -0.00035 3.13896 D21 -1.05182 -0.00001 0.00000 -0.00005 -0.00005 -1.05186 D22 -3.13937 0.00004 0.00000 0.00050 0.00050 -3.13886 D23 -1.04030 -0.00002 0.00000 -0.00005 -0.00005 -1.04035 D24 1.05175 0.00001 0.00000 0.00026 0.00026 1.05200 D25 -1.04956 0.00003 0.00000 0.00036 0.00036 -1.04920 D26 1.04951 -0.00003 0.00000 -0.00020 -0.00020 1.04931 D27 3.14156 0.00000 0.00000 0.00011 0.00011 -3.14152 D28 -3.10862 0.00003 0.00001 0.00055 0.00056 -3.10806 D29 1.06397 -0.00005 -0.00001 -0.00161 -0.00163 1.06234 D30 -1.02232 -0.00001 0.00000 -0.00054 -0.00054 -1.02287 D31 -1.06366 0.00005 0.00001 0.00079 0.00080 -1.06285 D32 3.10894 -0.00003 -0.00002 -0.00137 -0.00139 3.10755 D33 1.02265 0.00001 0.00000 -0.00030 -0.00031 1.02234 D34 1.05550 0.00003 0.00001 0.00056 0.00057 1.05607 D35 -1.05510 -0.00004 -0.00002 -0.00160 -0.00162 -1.05671 D36 -3.14139 -0.00001 0.00000 -0.00053 -0.00054 3.14126 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.015578 0.001800 NO RMS Displacement 0.003608 0.001200 NO Predicted change in Energy=-3.428286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593162 -0.884441 -1.237904 2 1 0 -0.350867 -1.428643 -1.234602 3 1 0 0.659151 -0.246724 -2.120013 4 1 0 1.430326 -1.581761 -1.216668 5 6 0 0.593374 -0.885687 1.237070 6 1 0 1.430603 -1.582903 1.215051 7 1 0 0.659396 -0.248847 2.119810 8 1 0 -0.350599 -1.429980 1.233330 9 6 0 1.969163 0.751369 0.000289 10 1 0 2.016424 1.373025 -0.894341 11 1 0 2.016623 1.372046 0.895587 12 1 0 2.791124 0.035867 -0.000196 13 6 0 -0.475440 0.996073 0.000591 14 1 0 -0.365831 1.623279 0.889745 15 1 0 -0.365646 1.624485 -0.887685 16 7 0 0.667107 -0.016127 0.000012 17 6 0 -1.779383 0.339410 -0.000080 18 7 0 -2.805332 -0.201380 -0.000190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 H 1.090483 1.789139 0.000000 4 H 1.089747 1.787851 1.786915 0.000000 5 C 2.474974 2.701029 3.417982 2.684369 0.000000 6 H 2.684426 3.032858 3.674665 2.431719 1.089747 7 H 3.417984 3.696571 4.239824 3.674654 1.090484 8 H 2.700980 2.467933 3.696566 3.032692 1.089658 9 C 2.470298 3.414666 2.684772 2.686043 2.470298 10 H 2.690699 3.683638 2.442959 3.029549 3.416103 11 H 3.416103 4.241058 3.681982 3.678362 2.690652 12 H 2.685130 3.679762 3.019733 2.438913 2.685180 13 C 2.492411 2.724053 2.707176 3.429124 2.492441 14 H 3.425670 3.718508 3.688651 4.235025 2.708434 15 H 2.708630 3.072810 2.463791 3.689683 3.425677 16 N 1.513893 2.134419 2.132544 2.124623 1.513896 17 C 2.942616 2.586642 3.283918 3.933601 2.943022 18 N 3.680797 3.009044 4.061816 4.618015 3.681072 6 7 8 9 10 6 H 0.000000 7 H 1.786912 0.000000 8 H 1.787848 1.789138 0.000000 9 C 2.685985 2.684826 3.414669 0.000000 10 H 3.678346 3.681997 4.241063 1.090437 0.000000 11 H 3.029390 2.442966 3.683634 1.090436 1.789928 12 H 2.438905 3.019893 3.679771 1.089754 1.785398 13 C 3.429144 2.707170 2.724145 2.456820 2.674394 14 H 3.689526 2.463535 3.072568 2.646423 2.986759 15 H 4.235014 3.688511 3.718694 2.646159 2.395315 16 N 2.124625 2.132548 2.134427 1.511423 2.133136 17 C 3.933935 3.284452 2.587173 3.771115 4.034379 18 N 4.618285 4.062142 3.009442 4.868627 5.150494 11 12 13 14 15 11 H 0.000000 12 H 1.785400 0.000000 13 C 2.674464 3.404767 0.000000 14 H 2.395671 3.643932 1.093616 0.000000 15 H 2.986467 3.643698 1.093613 1.777430 0.000000 16 N 2.133137 2.124653 1.526422 2.132191 2.132180 17 C 4.034628 4.580576 1.459957 2.106712 2.106636 18 N 5.150664 5.601482 2.619597 3.173724 3.173877 16 17 18 16 N 0.000000 17 C 2.472190 0.000000 18 N 3.477377 1.159752 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587205 -0.886272 1.237878 2 1 0 0.360376 -1.424265 1.234576 3 1 0 -0.657378 -0.249002 2.119987 4 1 0 -1.419772 -1.589073 1.216642 5 6 0 -0.587408 -0.887519 -1.237096 6 1 0 -1.420042 -1.590216 -1.215077 7 1 0 -0.657609 -0.251126 -2.119837 8 1 0 0.360117 -1.425604 -1.233356 9 6 0 -1.973913 0.740470 -0.000315 10 1 0 -2.025255 1.361803 0.894315 11 1 0 -2.025448 1.360822 -0.895613 12 1 0 -2.791160 0.019588 0.000170 13 6 0 0.469031 1.001216 -0.000617 14 1 0 0.355307 1.627689 -0.889771 15 1 0 0.355113 1.628894 0.887659 16 7 0 -0.666848 -0.018462 -0.000039 17 6 0 1.777256 0.353127 0.000054 18 7 0 2.806732 -0.180916 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4763172 1.7557238 1.7390063 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8829940206 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 on. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000553 -0.000002 0.000772 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393769721 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071357 -0.000015817 -0.000030234 2 1 -0.000006348 0.000034010 -0.000001777 3 1 0.000003571 -0.000013844 0.000023857 4 1 -0.000019259 0.000011356 0.000024092 5 6 -0.000076825 -0.000011544 0.000028866 6 1 -0.000019451 0.000010331 -0.000024579 7 1 0.000004132 -0.000013998 -0.000024674 8 1 -0.000009547 0.000034730 0.000000763 9 6 0.000084942 0.000026548 0.000000268 10 1 0.000020681 -0.000013493 0.000024888 11 1 0.000020342 -0.000012630 -0.000024586 12 1 0.000009301 0.000044804 0.000001110 13 6 -0.000074481 -0.000002958 -0.000017955 14 1 0.000001963 -0.000061668 -0.000004980 15 1 0.000011685 -0.000056895 0.000004095 16 7 0.000087160 0.000000703 -0.000002263 17 6 -0.000283075 -0.000071498 0.000036737 18 7 0.000316566 0.000111862 -0.000013629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316566 RMS 0.000068316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328139 RMS 0.000049336 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= -1.18D-06 DEPred=-3.43D-06 R= 3.44D-01 Trust test= 3.44D-01 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00267 0.04729 Eigenvalues --- 0.04749 0.04907 0.04980 0.05512 0.05775 Eigenvalues --- 0.05803 0.05812 0.05873 0.05879 0.05895 Eigenvalues --- 0.05980 0.06515 0.14256 0.14621 0.15617 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16438 Eigenvalues --- 0.21947 0.29367 0.30967 0.31110 0.32087 Eigenvalues --- 0.34612 0.34639 0.34942 0.34945 0.34946 Eigenvalues --- 0.34982 0.35025 0.35029 0.35030 0.35042 Eigenvalues --- 0.35136 0.37453 1.31821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65979134D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69832 0.30168 Iteration 1 RMS(Cart)= 0.00158098 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000183 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 2.05916 -0.00001 0.00005 -0.00010 -0.00005 2.05911 R2 2.06071 -0.00003 -0.00001 -0.00006 -0.00007 2.06065 R3 2.05932 -0.00002 0.00003 -0.00009 -0.00006 2.05927 R4 2.86084 -0.00002 -0.00014 0.00011 -0.00003 2.86081 R5 2.05932 -0.00002 0.00003 -0.00008 -0.00006 2.05927 R6 2.06072 -0.00003 -0.00001 -0.00006 -0.00007 2.06065 R7 2.05916 -0.00001 0.00005 -0.00010 -0.00004 2.05911 R8 2.86085 -0.00002 -0.00015 0.00010 -0.00004 2.86081 R9 2.06063 -0.00002 0.00000 -0.00007 -0.00006 2.06056 R10 2.06063 -0.00002 0.00000 -0.00006 -0.00006 2.06056 R11 2.05934 -0.00003 0.00000 -0.00007 -0.00007 2.05927 R12 2.85617 0.00014 0.00011 0.00018 0.00029 2.85646 R13 2.06664 -0.00004 0.00003 -0.00013 -0.00010 2.06653 R14 2.06663 -0.00004 0.00003 -0.00013 -0.00009 2.06654 R15 2.88452 -0.00004 -0.00039 0.00035 -0.00005 2.88447 R16 2.75892 -0.00004 -0.00009 0.00000 -0.00009 2.75882 R17 2.19161 -0.00033 -0.00018 -0.00003 -0.00021 2.19140 A1 1.92510 0.00000 -0.00012 0.00013 0.00001 1.92511 A2 1.92401 0.00002 -0.00012 0.00024 0.00012 1.92413 A3 1.90317 -0.00001 -0.00001 -0.00006 -0.00006 1.90311 A4 1.92142 0.00001 0.00000 0.00008 0.00007 1.92150 A5 1.89978 0.00000 0.00010 -0.00011 -0.00001 1.89976 A6 1.88974 -0.00003 0.00016 -0.00029 -0.00013 1.88960 A7 1.92142 0.00001 0.00000 0.00008 0.00008 1.92150 A8 1.92400 0.00002 -0.00012 0.00024 0.00013 1.92413 A9 1.88974 -0.00003 0.00016 -0.00029 -0.00013 1.88961 A10 1.92510 0.00000 -0.00012 0.00013 0.00001 1.92511 A11 1.89978 0.00000 0.00010 -0.00011 -0.00001 1.89976 A12 1.90318 -0.00002 -0.00001 -0.00007 -0.00008 1.90310 A13 1.92541 -0.00002 -0.00013 0.00004 -0.00010 1.92531 A14 1.91905 -0.00003 -0.00009 -0.00002 -0.00011 1.91894 A15 1.90359 0.00001 0.00006 -0.00002 0.00004 1.90363 A16 1.91905 -0.00003 -0.00009 -0.00002 -0.00012 1.91893 A17 1.90359 0.00001 0.00006 -0.00002 0.00004 1.90363 A18 1.89270 0.00006 0.00021 0.00004 0.00025 1.89295 A19 1.89734 0.00005 -0.00001 0.00040 0.00039 1.89773 A20 1.88136 -0.00002 -0.00006 -0.00003 -0.00009 1.88127 A21 1.92607 0.00003 -0.00008 0.00005 -0.00003 1.92604 A22 1.88135 -0.00003 -0.00005 -0.00002 -0.00007 1.88128 A23 1.92597 0.00004 -0.00003 0.00013 0.00010 1.92607 A24 1.95009 -0.00007 0.00022 -0.00050 -0.00029 1.94981 A25 1.91383 0.00001 -0.00012 0.00002 -0.00010 1.91373 A26 1.91079 0.00001 0.00026 0.00006 0.00031 1.91110 A27 1.92207 -0.00004 -0.00038 -0.00001 -0.00040 1.92167 A28 1.91079 0.00002 0.00026 0.00006 0.00032 1.91111 A29 1.92210 -0.00005 -0.00040 -0.00006 -0.00046 1.92164 A30 1.88399 0.00005 0.00041 -0.00007 0.00034 1.88433 A31 3.12552 -0.00012 -0.00178 0.00039 -0.00139 3.12413 A32 3.13211 -0.00003 -0.00071 0.00038 -0.00033 3.13178 D1 1.05214 -0.00002 0.00119 0.00082 0.00201 1.05415 D2 -3.13439 0.00001 0.00159 0.00094 0.00253 -3.13187 D3 -1.06558 0.00005 0.00201 0.00088 0.00289 -1.06268 D4 -3.13009 -0.00003 0.00110 0.00087 0.00197 -3.12812 D5 -1.03344 0.00000 0.00150 0.00099 0.00249 -1.03096 D6 1.03537 0.00005 0.00192 0.00094 0.00286 1.03823 D7 -1.04151 -0.00003 0.00125 0.00073 0.00197 -1.03954 D8 1.05514 0.00001 0.00165 0.00085 0.00249 1.05763 D9 3.12395 0.00005 0.00207 0.00079 0.00286 3.12682 D10 1.04163 0.00002 -0.00131 -0.00087 -0.00218 1.03945 D11 -1.05502 -0.00001 -0.00171 -0.00099 -0.00269 -1.05771 D12 -3.12385 -0.00005 -0.00212 -0.00091 -0.00303 -3.12689 D13 3.13021 0.00003 -0.00116 -0.00100 -0.00217 3.12804 D14 1.03356 0.00000 -0.00156 -0.00112 -0.00268 1.03088 D15 -1.03528 -0.00004 -0.00197 -0.00104 -0.00302 -1.03830 D16 -1.05202 0.00002 -0.00125 -0.00095 -0.00221 -1.05423 D17 3.13451 -0.00001 -0.00165 -0.00107 -0.00272 3.13179 D18 1.06568 -0.00005 -0.00207 -0.00099 -0.00306 1.06261 D19 1.04046 -0.00001 -0.00006 -0.00013 -0.00019 1.04027 D20 3.13896 0.00002 0.00011 -0.00003 0.00008 3.13904 D21 -1.05186 0.00000 0.00001 -0.00010 -0.00009 -1.05195 D22 -3.13886 -0.00002 -0.00015 -0.00010 -0.00025 -3.13911 D23 -1.04035 0.00001 0.00002 -0.00001 0.00001 -1.04034 D24 1.05200 -0.00001 -0.00008 -0.00008 -0.00015 1.05185 D25 -1.04920 -0.00001 -0.00011 -0.00012 -0.00022 -1.04942 D26 1.04931 0.00002 0.00006 -0.00002 0.00004 1.04935 D27 -3.14152 0.00000 -0.00003 -0.00009 -0.00012 3.14154 D28 -3.10806 -0.00004 -0.00017 0.00012 -0.00005 -3.10810 D29 1.06234 0.00000 0.00049 0.00015 0.00064 1.06298 D30 -1.02287 -0.00002 0.00016 0.00014 0.00031 -1.02256 D31 -1.06285 0.00000 -0.00024 0.00057 0.00033 -1.06253 D32 3.10755 0.00004 0.00042 0.00059 0.00101 3.10856 D33 1.02234 0.00002 0.00009 0.00059 0.00068 1.02302 D34 1.05607 -0.00001 -0.00017 0.00040 0.00023 1.05630 D35 -1.05671 0.00003 0.00049 0.00042 0.00091 -1.05580 D36 3.14126 0.00001 0.00016 0.00042 0.00059 -3.14134 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005638 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-5.866512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593031 -0.884124 -1.237936 2 1 0 -0.352189 -1.426208 -1.235690 3 1 0 0.661484 -0.246667 -2.120002 4 1 0 1.428672 -1.583181 -1.215462 5 6 0 0.592986 -0.885434 1.236915 6 1 0 1.428578 -1.584526 1.213690 7 1 0 0.661491 -0.248921 2.119659 8 1 0 -0.352274 -1.427448 1.234099 9 6 0 1.969503 0.751771 0.000380 10 1 0 2.016907 1.373407 -0.894217 11 1 0 2.016843 1.372517 0.895597 12 1 0 2.791632 0.036516 0.000054 13 6 0 -0.475562 0.995936 0.000490 14 1 0 -0.365997 1.623255 0.889503 15 1 0 -0.366265 1.623916 -0.888090 16 7 0 0.667336 -0.015832 -0.000047 17 6 0 -1.779034 0.338448 0.000468 18 7 0 -2.803787 -0.204364 0.000394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089634 0.000000 3 H 1.090449 1.789094 0.000000 4 H 1.089717 1.787881 1.786908 0.000000 5 C 2.474852 2.701772 3.417837 2.683166 0.000000 6 H 2.683127 3.032435 3.673119 2.429152 1.089717 7 H 3.417838 3.697557 4.239662 3.673125 1.090449 8 H 2.701806 2.469790 3.697559 3.032552 1.089635 9 C 2.470679 3.414926 2.683992 2.687521 2.470680 10 H 2.691098 3.683350 2.442204 3.031605 3.416377 11 H 3.416377 4.241175 3.681385 3.679492 2.691135 12 H 2.685898 3.681065 3.018669 2.441016 2.685864 13 C 2.492030 2.722158 2.708029 3.428774 2.492006 14 H 3.425300 3.716970 3.689098 4.234731 2.708111 15 H 2.707934 3.069900 2.464337 3.689776 3.425296 16 N 1.513876 2.134340 2.132493 2.124488 1.513873 17 C 2.941941 2.584180 3.285556 3.931987 2.941627 18 N 3.678846 3.005186 4.062754 4.614451 3.678439 6 7 8 9 10 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.787882 1.789095 0.000000 9 C 2.687565 2.683957 3.414924 0.000000 10 H 3.679506 3.681378 4.241171 1.090404 0.000000 11 H 3.031722 2.442205 3.683355 1.090404 1.789814 12 H 2.441026 3.018560 3.681060 1.089718 1.785271 13 C 3.428759 2.708032 2.722091 2.457226 2.674955 14 H 3.689913 2.464561 3.070134 2.646618 2.987024 15 H 4.234743 3.689222 3.716814 2.646853 2.396310 16 N 2.124488 2.132492 2.134334 1.511574 2.133275 17 C 3.931732 3.285139 2.583773 3.771255 4.034943 18 N 4.614093 4.062194 3.004643 4.868110 5.150609 11 12 13 14 15 11 H 0.000000 12 H 1.785271 0.000000 13 C 2.674905 3.405150 0.000000 14 H 2.396004 3.644102 1.093562 0.000000 15 H 2.987298 3.644305 1.093563 1.777593 0.000000 16 N 2.133275 2.124942 1.526397 2.132060 2.132071 17 C 4.034754 4.580628 1.459907 2.106605 2.106627 18 N 5.150380 5.600602 2.619418 3.173882 3.173882 16 17 18 16 N 0.000000 17 C 2.471890 0.000000 18 N 3.476239 1.159639 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586211 -0.886964 1.237373 2 1 0 0.363064 -1.421916 1.234946 3 1 0 -0.659593 -0.250575 2.119815 4 1 0 -1.416563 -1.592278 1.214347 5 6 0 -0.585786 -0.886772 -1.237478 6 1 0 -1.416094 -1.592149 -1.214805 7 1 0 -0.658948 -0.250258 -2.119847 8 1 0 0.363528 -1.421657 -1.234844 9 6 0 -1.974774 0.739273 -0.000164 10 1 0 -2.026991 1.359991 0.894801 11 1 0 -2.026652 1.360188 -0.895013 12 1 0 -2.791495 0.017850 -0.000398 13 6 0 0.468384 1.001838 0.000251 14 1 0 0.354232 1.628854 -0.888399 15 1 0 0.354229 1.628439 0.889194 16 7 0 -0.666865 -0.018505 -0.000001 17 6 0 1.776768 0.354182 0.000077 18 7 0 2.805579 -0.180900 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767227 1.7564455 1.7397049 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080572833 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 on. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 0.000036 -0.000288 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393770592 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005661 -0.000008708 -0.000012981 2 1 -0.000003922 0.000003436 0.000003981 3 1 -0.000001005 -0.000000651 0.000002377 4 1 -0.000003726 -0.000000542 -0.000002273 5 6 -0.000002359 -0.000012636 0.000015111 6 1 -0.000003042 0.000000434 0.000002321 7 1 -0.000001503 -0.000000450 -0.000002209 8 1 -0.000001115 0.000003264 -0.000003010 9 6 0.000008780 -0.000001475 -0.000000312 10 1 0.000002051 -0.000006673 -0.000000034 11 1 0.000002445 -0.000007481 -0.000000209 12 1 0.000003017 -0.000007203 -0.000000569 13 6 -0.000027882 0.000037963 0.000001782 14 1 0.000006481 -0.000010617 0.000001577 15 1 0.000006014 -0.000011306 -0.000000396 16 7 0.000035615 -0.000007185 0.000001028 17 6 -0.000065809 0.000007198 -0.000007558 18 7 0.000051622 0.000022632 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065809 RMS 0.000015225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052352 RMS 0.000009399 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= -8.72D-07 DEPred=-5.87D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00234 0.00303 0.04739 Eigenvalues --- 0.04838 0.04909 0.05009 0.05480 0.05679 Eigenvalues --- 0.05796 0.05812 0.05837 0.05872 0.05888 Eigenvalues --- 0.05897 0.06230 0.14265 0.14612 0.15293 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16255 Eigenvalues --- 0.22469 0.29077 0.30952 0.31110 0.32488 Eigenvalues --- 0.34548 0.34614 0.34941 0.34945 0.34946 Eigenvalues --- 0.34959 0.35024 0.35027 0.35031 0.35035 Eigenvalues --- 0.35119 0.37512 1.30037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.47485542D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84397 0.09850 0.05753 Iteration 1 RMS(Cart)= 0.00034920 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 0.00002 -0.00002 0.00000 2.05910 R2 2.06065 0.00000 0.00001 -0.00002 -0.00001 2.06064 R3 2.05927 0.00000 0.00001 -0.00002 -0.00001 2.05926 R4 2.86081 0.00001 -0.00002 0.00005 0.00003 2.86084 R5 2.05927 0.00000 0.00001 -0.00002 -0.00001 2.05926 R6 2.06065 0.00000 0.00001 -0.00002 -0.00001 2.06064 R7 2.05911 0.00000 0.00002 -0.00003 -0.00001 2.05910 R8 2.86081 0.00001 -0.00002 0.00006 0.00004 2.86085 R9 2.06056 0.00000 0.00001 -0.00002 -0.00001 2.06056 R10 2.06056 0.00000 0.00001 -0.00002 -0.00001 2.06056 R11 2.05927 0.00000 0.00001 -0.00001 0.00000 2.05927 R12 2.85646 0.00000 -0.00002 0.00005 0.00002 2.85648 R13 2.06653 -0.00001 0.00002 -0.00004 -0.00002 2.06651 R14 2.06654 -0.00001 0.00002 -0.00004 -0.00002 2.06651 R15 2.88447 0.00005 -0.00007 0.00021 0.00014 2.88461 R16 2.75882 0.00001 0.00000 0.00001 0.00001 2.75884 R17 2.19140 -0.00005 0.00000 -0.00004 -0.00004 2.19136 A1 1.92511 0.00000 -0.00002 0.00004 0.00001 1.92513 A2 1.92413 0.00000 -0.00004 0.00007 0.00002 1.92415 A3 1.90311 -0.00001 0.00001 -0.00004 -0.00003 1.90308 A4 1.92150 0.00000 -0.00001 0.00001 0.00000 1.92150 A5 1.89976 0.00000 0.00002 -0.00003 -0.00001 1.89975 A6 1.88960 0.00000 0.00005 -0.00005 0.00001 1.88961 A7 1.92150 0.00000 -0.00001 0.00001 0.00000 1.92149 A8 1.92413 0.00000 -0.00004 0.00007 0.00002 1.92415 A9 1.88961 0.00000 0.00005 -0.00005 0.00000 1.88961 A10 1.92511 0.00000 -0.00002 0.00004 0.00001 1.92512 A11 1.89976 0.00000 0.00002 -0.00004 -0.00002 1.89975 A12 1.90310 0.00000 0.00001 -0.00003 -0.00002 1.90309 A13 1.92531 0.00000 -0.00001 0.00002 0.00001 1.92533 A14 1.91894 0.00000 0.00000 0.00000 0.00000 1.91893 A15 1.90363 0.00000 0.00000 -0.00002 -0.00002 1.90361 A16 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A17 1.90363 0.00000 0.00000 -0.00002 -0.00002 1.90361 A18 1.89295 0.00000 0.00000 0.00003 0.00003 1.89298 A19 1.89773 0.00001 -0.00006 0.00017 0.00011 1.89783 A20 1.88127 -0.00001 0.00000 -0.00006 -0.00005 1.88121 A21 1.92604 0.00000 -0.00001 0.00002 0.00001 1.92605 A22 1.88128 -0.00001 0.00000 -0.00008 -0.00008 1.88120 A23 1.92607 -0.00001 -0.00002 -0.00002 -0.00004 1.92603 A24 1.94981 0.00002 0.00009 -0.00003 0.00006 1.94987 A25 1.91373 0.00000 -0.00001 0.00001 0.00000 1.91373 A26 1.91110 0.00000 0.00000 0.00001 0.00001 1.91111 A27 1.92167 0.00000 -0.00001 -0.00003 -0.00005 1.92162 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92164 0.00000 -0.00001 0.00001 0.00001 1.92165 A30 1.88433 0.00000 0.00002 -0.00001 0.00002 1.88435 A31 3.12413 -0.00002 -0.00012 -0.00031 -0.00044 3.12369 A32 3.13178 -0.00002 -0.00008 -0.00019 -0.00028 3.13151 D1 1.05415 0.00000 -0.00009 -0.00017 -0.00025 1.05390 D2 -3.13187 0.00000 -0.00009 -0.00015 -0.00024 -3.13211 D3 -1.06268 0.00000 -0.00007 -0.00017 -0.00024 -1.06292 D4 -3.12812 0.00000 -0.00010 -0.00017 -0.00026 -3.12839 D5 -1.03096 0.00000 -0.00010 -0.00015 -0.00025 -1.03120 D6 1.03823 0.00000 -0.00008 -0.00017 -0.00025 1.03798 D7 -1.03954 0.00000 -0.00007 -0.00020 -0.00027 -1.03980 D8 1.05763 0.00000 -0.00008 -0.00018 -0.00025 1.05738 D9 3.12682 0.00000 -0.00005 -0.00020 -0.00025 3.12657 D10 1.03945 0.00000 0.00009 0.00038 0.00047 1.03993 D11 -1.05771 0.00000 0.00009 0.00036 0.00045 -1.05726 D12 -3.12689 0.00000 0.00007 0.00036 0.00042 -3.12646 D13 3.12804 0.00000 0.00012 0.00034 0.00046 3.12850 D14 1.03088 0.00000 0.00012 0.00032 0.00044 1.03132 D15 -1.03830 0.00000 0.00009 0.00032 0.00041 -1.03789 D16 -1.05423 0.00000 0.00011 0.00035 0.00046 -1.05378 D17 3.13179 0.00000 0.00011 0.00033 0.00044 3.13223 D18 1.06261 0.00000 0.00008 0.00032 0.00041 1.06302 D19 1.04027 0.00000 0.00002 0.00006 0.00007 1.04034 D20 3.13904 0.00000 0.00001 0.00008 0.00009 3.13913 D21 -1.05195 0.00000 0.00002 0.00009 0.00011 -1.05184 D22 -3.13911 0.00000 0.00001 0.00006 0.00007 -3.13904 D23 -1.04034 0.00000 0.00000 0.00008 0.00008 -1.04026 D24 1.05185 0.00000 0.00001 0.00010 0.00011 1.05196 D25 -1.04942 0.00000 0.00001 0.00006 0.00007 -1.04935 D26 1.04935 0.00000 0.00001 0.00008 0.00009 1.04943 D27 3.14154 0.00000 0.00001 0.00010 0.00011 -3.14153 D28 -3.10810 0.00000 -0.00003 -0.00051 -0.00054 -3.10864 D29 1.06298 0.00000 -0.00001 -0.00051 -0.00052 1.06246 D30 -1.02256 0.00000 -0.00002 -0.00052 -0.00054 -1.02310 D31 -1.06253 0.00000 -0.00010 -0.00039 -0.00049 -1.06301 D32 3.10856 0.00000 -0.00008 -0.00039 -0.00047 3.10809 D33 1.02302 0.00000 -0.00009 -0.00040 -0.00049 1.02253 D34 1.05630 0.00000 -0.00007 -0.00048 -0.00055 1.05575 D35 -1.05580 0.00000 -0.00005 -0.00048 -0.00053 -1.05633 D36 -3.14134 0.00000 -0.00006 -0.00049 -0.00055 3.14129 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.559033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0896 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.3007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2444 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0402 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0936 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8483 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.2664 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0937 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2444 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.2666 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3007 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.8484 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.0399 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3122 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9469 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.07 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9468 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.07 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.4581 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7316 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7887 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3539 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7894 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3556 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7157 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6487 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.4981 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.1035 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.4983 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.102 -DE/DX = 0.0 ! ! A30 A(9,16,13) 107.9641 -DE/DX = 0.0 ! ! A31 L(13,17,18,2,-1) 178.9996 -DE/DX = 0.0 ! ! A32 L(13,17,18,2,-2) 179.4379 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.3983 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -179.4429 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.8873 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.2282 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -59.0694 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 59.4862 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -59.5611 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 60.5977 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.1533 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.5563 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.6024 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.1573 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.2236 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.0649 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -59.49 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.4031 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.4382 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.8833 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 59.603 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 179.8537 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -60.2724 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -179.858 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -59.6073 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 60.2666 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -60.1275 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 60.1232 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -180.003 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -178.0813 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 60.9043 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -58.5882 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -60.8783 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.1073 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 58.6148 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 60.5215 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.4929 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 180.0146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593031 -0.884124 -1.237936 2 1 0 -0.352189 -1.426208 -1.235690 3 1 0 0.661484 -0.246667 -2.120002 4 1 0 1.428672 -1.583181 -1.215462 5 6 0 0.592986 -0.885434 1.236915 6 1 0 1.428578 -1.584526 1.213690 7 1 0 0.661491 -0.248921 2.119659 8 1 0 -0.352274 -1.427448 1.234099 9 6 0 1.969503 0.751771 0.000380 10 1 0 2.016907 1.373407 -0.894217 11 1 0 2.016843 1.372517 0.895597 12 1 0 2.791632 0.036516 0.000054 13 6 0 -0.475562 0.995936 0.000490 14 1 0 -0.365997 1.623255 0.889503 15 1 0 -0.366265 1.623916 -0.888090 16 7 0 0.667336 -0.015832 -0.000047 17 6 0 -1.779034 0.338448 0.000468 18 7 0 -2.803787 -0.204364 0.000394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089634 0.000000 3 H 1.090449 1.789094 0.000000 4 H 1.089717 1.787881 1.786908 0.000000 5 C 2.474852 2.701772 3.417837 2.683166 0.000000 6 H 2.683127 3.032435 3.673119 2.429152 1.089717 7 H 3.417838 3.697557 4.239662 3.673125 1.090449 8 H 2.701806 2.469790 3.697559 3.032552 1.089635 9 C 2.470679 3.414926 2.683992 2.687521 2.470680 10 H 2.691098 3.683350 2.442204 3.031605 3.416377 11 H 3.416377 4.241175 3.681385 3.679492 2.691135 12 H 2.685898 3.681065 3.018669 2.441016 2.685864 13 C 2.492030 2.722158 2.708029 3.428774 2.492006 14 H 3.425300 3.716970 3.689098 4.234731 2.708111 15 H 2.707934 3.069900 2.464337 3.689776 3.425296 16 N 1.513876 2.134340 2.132493 2.124488 1.513873 17 C 2.941941 2.584180 3.285556 3.931987 2.941627 18 N 3.678846 3.005186 4.062754 4.614451 3.678439 6 7 8 9 10 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.787882 1.789095 0.000000 9 C 2.687565 2.683957 3.414924 0.000000 10 H 3.679506 3.681378 4.241171 1.090404 0.000000 11 H 3.031722 2.442205 3.683355 1.090404 1.789814 12 H 2.441026 3.018560 3.681060 1.089718 1.785271 13 C 3.428759 2.708032 2.722091 2.457226 2.674955 14 H 3.689913 2.464561 3.070134 2.646618 2.987024 15 H 4.234743 3.689222 3.716814 2.646853 2.396310 16 N 2.124488 2.132492 2.134334 1.511574 2.133275 17 C 3.931732 3.285139 2.583773 3.771255 4.034943 18 N 4.614093 4.062194 3.004643 4.868110 5.150609 11 12 13 14 15 11 H 0.000000 12 H 1.785271 0.000000 13 C 2.674905 3.405150 0.000000 14 H 2.396004 3.644102 1.093562 0.000000 15 H 2.987298 3.644305 1.093563 1.777593 0.000000 16 N 2.133275 2.124942 1.526397 2.132060 2.132071 17 C 4.034754 4.580628 1.459907 2.106605 2.106627 18 N 5.150380 5.600602 2.619418 3.173882 3.173882 16 17 18 16 N 0.000000 17 C 2.471890 0.000000 18 N 3.476239 1.159639 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586211 -0.886964 1.237373 2 1 0 0.363064 -1.421916 1.234946 3 1 0 -0.659593 -0.250575 2.119815 4 1 0 -1.416563 -1.592278 1.214347 5 6 0 -0.585786 -0.886772 -1.237478 6 1 0 -1.416094 -1.592149 -1.214805 7 1 0 -0.658948 -0.250258 -2.119847 8 1 0 0.363528 -1.421657 -1.234844 9 6 0 -1.974774 0.739273 -0.000164 10 1 0 -2.026991 1.359991 0.894801 11 1 0 -2.026652 1.360188 -0.895013 12 1 0 -2.791495 0.017850 -0.000398 13 6 0 0.468384 1.001838 0.000251 14 1 0 0.354232 1.628854 -0.888399 15 1 0 0.354229 1.628439 0.889194 16 7 0 -0.666865 -0.018505 -0.000001 17 6 0 1.776768 0.354182 0.000077 18 7 0 2.805579 -0.180900 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767227 1.7564455 1.7397049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51516 -10.47140 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74399 -0.72370 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65226 -0.61722 -0.60852 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59179 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12382 -0.08297 -0.07808 Alpha virt. eigenvalues -- -0.07102 -0.06117 -0.04153 -0.03685 -0.03557 Alpha virt. eigenvalues -- -0.02107 -0.02012 -0.01683 0.00428 0.01275 Alpha virt. eigenvalues -- 0.02375 0.03356 0.03899 0.17198 0.27891 Alpha virt. eigenvalues -- 0.27963 0.28840 0.29385 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39383 0.41905 0.44266 0.47134 0.49019 Alpha virt. eigenvalues -- 0.51995 0.52648 0.54759 0.57838 0.58824 Alpha virt. eigenvalues -- 0.60935 0.61923 0.63663 0.64214 0.66887 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69543 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73274 0.74519 0.77620 0.77833 0.80154 Alpha virt. eigenvalues -- 0.81858 0.82387 0.99764 1.02747 1.09780 Alpha virt. eigenvalues -- 1.24657 1.25278 1.26103 1.26317 1.29064 Alpha virt. eigenvalues -- 1.30718 1.34493 1.37106 1.45176 1.52367 Alpha virt. eigenvalues -- 1.55023 1.60007 1.60938 1.61369 1.63374 Alpha virt. eigenvalues -- 1.65741 1.66723 1.68685 1.68971 1.76404 Alpha virt. eigenvalues -- 1.77199 1.81552 1.82009 1.82647 1.83817 Alpha virt. eigenvalues -- 1.86024 1.86804 1.89068 1.89079 1.90521 Alpha virt. eigenvalues -- 1.90854 1.92021 1.94659 1.97175 2.07532 Alpha virt. eigenvalues -- 2.10265 2.11236 2.16842 2.20408 2.21355 Alpha virt. eigenvalues -- 2.31457 2.38769 2.40796 2.43296 2.43651 Alpha virt. eigenvalues -- 2.45539 2.46552 2.47909 2.49441 2.53357 Alpha virt. eigenvalues -- 2.61612 2.65559 2.67033 2.67462 2.71163 Alpha virt. eigenvalues -- 2.71222 2.73180 2.76830 2.80020 2.94400 Alpha virt. eigenvalues -- 2.99811 3.03128 3.03361 3.15007 3.19418 Alpha virt. eigenvalues -- 3.20228 3.21966 3.22347 3.23270 3.29889 Alpha virt. eigenvalues -- 3.31093 3.90475 3.97329 4.09729 4.30696 Alpha virt. eigenvalues -- 4.32293 4.33552 4.54457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953230 0.387874 0.388591 0.389962 -0.044235 -0.003306 2 H 0.387874 0.469103 -0.021625 -0.020522 -0.002666 -0.000364 3 H 0.388591 -0.021625 0.497764 -0.022786 0.003664 0.000032 4 H 0.389962 -0.020522 -0.022786 0.490826 -0.003306 0.003296 5 C -0.044235 -0.002666 0.003664 -0.003306 4.953251 0.389959 6 H -0.003306 -0.000364 0.000032 0.003296 0.389959 0.490833 7 H 0.003664 0.000028 -0.000188 0.000031 0.388592 -0.022786 8 H -0.002666 0.002642 0.000028 -0.000364 0.387870 -0.020521 9 C -0.043507 0.003514 -0.002733 -0.002936 -0.043508 -0.002937 10 H -0.002943 0.000025 0.003116 -0.000403 0.003738 0.000031 11 H 0.003738 -0.000174 0.000013 0.000031 -0.002943 -0.000402 12 H -0.003002 -0.000007 -0.000382 0.002961 -0.003002 0.002960 13 C -0.042368 -0.006134 -0.001308 0.003880 -0.042373 0.003880 14 H 0.003575 0.000105 0.000014 -0.000144 -0.002910 -0.000047 15 H -0.002910 -0.000259 0.003114 -0.000047 0.003575 -0.000144 16 N 0.229818 -0.027978 -0.029749 -0.028173 0.229819 -0.028173 17 C -0.005736 0.009714 -0.001194 0.000175 -0.005740 0.000176 18 N -0.001589 0.002233 -0.000019 0.000025 -0.001592 0.000025 7 8 9 10 11 12 1 C 0.003664 -0.002666 -0.043507 -0.002943 0.003738 -0.003002 2 H 0.000028 0.002642 0.003514 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000028 -0.002733 0.003116 0.000013 -0.000382 4 H 0.000031 -0.000364 -0.002936 -0.000403 0.000031 0.002961 5 C 0.388592 0.387870 -0.043508 0.003738 -0.002943 -0.003002 6 H -0.022786 -0.020521 -0.002937 0.000031 -0.000402 0.002960 7 H 0.497762 -0.021625 -0.002733 0.000013 0.003116 -0.000382 8 H -0.021625 0.469094 0.003514 -0.000174 0.000025 -0.000007 9 C -0.002733 0.003514 4.926308 0.389358 0.389359 0.391934 10 H 0.000013 -0.000174 0.389358 0.495975 -0.023102 -0.022242 11 H 0.003116 0.000025 0.389359 -0.023102 0.495974 -0.022241 12 H -0.000382 -0.000007 0.391934 -0.022242 -0.022241 0.488261 13 C -0.001304 -0.006139 -0.045879 -0.003096 -0.003099 0.003616 14 H 0.003112 -0.000258 -0.002246 -0.000470 0.003452 -0.000018 15 H 0.000014 0.000105 -0.002245 0.003450 -0.000470 -0.000018 16 N -0.029751 -0.027979 0.234960 -0.028727 -0.028727 -0.028055 17 C -0.001196 0.009721 0.004181 0.000126 0.000126 -0.000215 18 N -0.000019 0.002236 -0.000044 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042368 0.003575 -0.002910 0.229818 -0.005736 -0.001589 2 H -0.006134 0.000105 -0.000259 -0.027978 0.009714 0.002233 3 H -0.001308 0.000014 0.003114 -0.029749 -0.001194 -0.000019 4 H 0.003880 -0.000144 -0.000047 -0.028173 0.000175 0.000025 5 C -0.042373 -0.002910 0.003575 0.229819 -0.005740 -0.001592 6 H 0.003880 -0.000047 -0.000144 -0.028173 0.000176 0.000025 7 H -0.001304 0.003112 0.000014 -0.029751 -0.001196 -0.000019 8 H -0.006139 -0.000258 0.000105 -0.027979 0.009721 0.002236 9 C -0.045879 -0.002246 -0.002245 0.234960 0.004181 -0.000044 10 H -0.003096 -0.000470 0.003450 -0.028727 0.000126 0.000001 11 H -0.003099 0.003452 -0.000470 -0.028727 0.000126 0.000001 12 H 0.003616 -0.000018 -0.000018 -0.028055 -0.000215 0.000000 13 C 5.056605 0.386231 0.386226 0.221336 0.258804 -0.080148 14 H 0.386231 0.471600 -0.020927 -0.031000 -0.029263 -0.000375 15 H 0.386226 -0.020927 0.471593 -0.030999 -0.029256 -0.000375 16 N 0.221336 -0.031000 -0.030999 6.853140 -0.037584 -0.001096 17 C 0.258804 -0.029263 -0.029256 -0.037584 4.680782 0.792233 18 N -0.080148 -0.000375 -0.000375 -0.001096 0.792233 6.682986 Mulliken charges: 1 1 C -0.208190 2 H 0.204490 3 H 0.183649 4 H 0.187494 5 C -0.208194 6 H 0.187489 7 H 0.183651 8 H 0.204495 9 C -0.194358 10 H 0.185325 11 H 0.185324 12 H 0.189837 13 C -0.088731 14 H 0.219568 15 H 0.219571 16 N -0.411083 17 C 0.354149 18 N -0.394486 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367443 5 C 0.367441 9 C 0.366128 13 C 0.350408 16 N -0.411083 17 C 0.354149 18 N -0.394486 Electronic spatial extent (au): = 802.1958 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6744 Y= 1.0116 Z= 0.0002 Tot= 5.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9032 YY= -33.6699 ZZ= -34.6178 XY= 1.8540 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7271 ZZ= 1.7792 XY= 1.8540 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0344 YYY= 1.2401 ZZZ= 0.0008 XYY= -5.5391 XXY= 5.1618 XXZ= 0.0004 XZZ= -5.7487 YZZ= -0.9966 YYZ= 0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2543 YYYY= -189.5786 ZZZZ= -178.0678 XXXY= 9.7978 XXXZ= 0.0048 YYYX= 3.1261 YYYZ= -0.0023 ZZZX= -0.0027 ZZZY= 0.0016 XXYY= -126.8883 XXZZ= -134.7224 YYZZ= -55.9464 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.0437 N-N= 3.159080572833D+02 E-N=-1.330074926538D+03 KE= 3.033943353927D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\16 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2CN) ]+ optimisation\\1,1\C,0.5930306443,-0.8841240304,-1.2379358892\H,-0.3 5218936,-1.4262083937,-1.23569042\H,0.6614836285,-0.2466668318,-2.1200 02037\H,1.4286724766,-1.5831809846,-1.2154619312\C,0.5929864054,-0.885 4336866,1.2369154168\H,1.4285781977,-1.5845260498,1.2136899672\H,0.661 4911549,-0.2489210314,2.1196592745\H,-0.352273645,-1.4274480664,1.2340 990393\C,1.9695033745,0.7517713428,0.0003796457\H,2.0169069308,1.37340 65452,-0.8942166105\H,2.016843358,1.3725165206,0.8955974324\H,2.791632 3447,0.0365162981,0.0000535697\C,-0.475562194,0.9959358013,0.000490229 9\H,-0.3659968603,1.6232551615,0.8895030273\H,-0.3662652904,1.62391645 76,-0.8880903247\N,0.6673357364,-0.0158315007,-0.0000472902\C,-1.77903 38606,0.3384481304,0.0004676552\N,-2.8037870416,-0.2043636821,0.000394 2448\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937706\RMSD=3.020e-0 9\RMSF=1.522e-05\Dipole=2.2294286,0.4147765,-0.0001827\Quadrupole=-3.3 292163,2.0064456,1.3227707,-1.4187364,0.0000738,0.0005082\PG=C01 [X(C5 H11N2)]\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 5 minutes 6.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:09:11 2013.