Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70343/Gau-3129.inp -scrdir=/home/scan-user-1/run/70343/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3130. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3703014.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafi ne ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-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)3CN+ Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.20487 0.43633 1.23258 H 1.29501 0.43063 1.22365 H -0.16361 1.46236 1.2223 H -0.16444 -0.08464 2.11616 C 0.205 0.43624 -1.23257 H 1.29515 0.43085 -1.22336 H -0.16393 -0.08499 -2.11615 H -0.16376 1.46217 -1.22257 C -1.80755 -0.27492 -0.00008 H -2.16027 -0.79069 -0.89343 H -2.15951 0.7569 -0.00017 C 0.20499 -1.69872 0.00008 H -0.16381 -2.20347 0.89326 H -0.16365 -2.20351 -0.89316 H 1.29511 -1.6875 0.00017 N -0.29801 -0.27539 0. C -2.30595 -1.00332 1.26191 N -2.68136 -1.55199 2.21251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,16) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,16) 1.5095 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0902 estimate D2E/DX2 ! ! R15 R(12,15) 1.0902 estimate D2E/DX2 ! ! R16 R(12,16) 1.5096 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0477 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0523 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.9032 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0524 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8703 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8822 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0525 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0478 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.9032 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0524 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.8821 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.8701 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.075 estimate D2E/DX2 ! ! A14 A(10,9,16) 108.8709 estimate D2E/DX2 ! ! A15 A(10,9,17) 110.0621 estimate D2E/DX2 ! ! A16 A(11,9,16) 108.853 estimate D2E/DX2 ! ! A17 A(11,9,17) 110.0748 estimate D2E/DX2 ! ! A18 A(16,9,17) 108.8709 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.029 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0572 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8959 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.057 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8958 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8733 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4776 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4528 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4814 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4527 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4814 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.4813 estimate D2E/DX2 ! ! A31 L(9,17,18,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(9,17,18,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.0377 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.9923 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 59.985 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.9603 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.0097 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 179.983 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.9515 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.9816 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -60.0258 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.0186 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9886 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -60.0041 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -179.9706 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0006 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 60.0067 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -59.9794 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9906 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 179.9979 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9962 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 60.011 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -59.9964 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 59.9945 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -59.9908 estimate D2E/DX2 ! ! D24 D(11,9,16,12) -179.9981 estimate D2E/DX2 ! ! D25 D(17,9,16,1) -60.007 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -179.9923 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 60.0004 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 59.9988 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -179.9808 estimate D2E/DX2 ! ! D30 D(13,12,16,9) -59.9911 estimate D2E/DX2 ! ! D31 D(14,12,16,1) 179.985 estimate D2E/DX2 ! ! D32 D(14,12,16,5) -59.9946 estimate D2E/DX2 ! ! D33 D(14,12,16,9) 59.9952 estimate D2E/DX2 ! ! D34 D(15,12,16,1) -60.0082 estimate D2E/DX2 ! ! D35 D(15,12,16,5) 60.0122 estimate D2E/DX2 ! ! D36 D(15,12,16,9) -179.998 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 0.204867 0.436328 1.232578 2 1 0 1.295014 0.430632 1.223651 3 1 0 -0.163610 1.462357 1.222298 4 1 0 -0.164439 -0.084642 2.116157 5 6 0 0.205000 0.436244 -1.232572 6 1 0 1.295145 0.430847 -1.223355 7 1 0 -0.163932 -0.084986 -2.116154 8 1 0 -0.163761 1.462173 -1.222571 9 6 0 -1.807553 -0.274916 -0.000083 10 1 0 -2.160274 -0.790685 -0.893434 11 1 0 -2.159510 0.756895 -0.000171 12 6 0 0.204987 -1.698720 0.000076 13 1 0 -0.163811 -2.203467 0.893263 14 1 0 -0.163653 -2.203506 -0.893155 15 1 0 1.295106 -1.687497 0.000171 16 7 0 -0.298010 -0.275394 0.000000 17 6 0 -2.305947 -1.003320 1.261912 18 7 0 -2.681361 -1.551987 2.212506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786629 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465150 2.687228 2.686106 3.409075 0.000000 6 H 2.687070 2.447006 3.028729 3.680823 1.090197 7 H 3.409074 3.680854 3.679610 4.232311 1.090187 8 H 2.686262 3.029208 2.444869 3.679639 1.090236 9 C 2.464783 3.408995 2.686053 2.685982 2.464781 10 H 3.408721 4.232337 3.679563 3.679605 2.686055 11 H 2.685649 3.679392 2.444529 3.027761 2.685617 12 C 2.465257 2.686901 3.409120 2.686917 2.465257 13 H 2.686927 3.029159 3.680561 2.446403 3.409292 14 H 3.409292 3.680660 4.232457 3.680427 2.686892 15 H 2.686649 2.446094 3.680085 3.029325 2.686682 16 N 1.509530 2.129206 2.128815 2.128931 1.509530 17 C 2.894414 3.876158 3.266609 2.481886 3.820949 18 N 3.639226 4.551941 4.050414 2.915009 4.914540 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786628 1.786671 0.000000 9 C 3.408993 2.686135 2.685890 0.000000 10 H 3.679797 2.445084 3.028162 1.090186 0.000000 11 H 3.679284 3.027950 2.444318 1.090187 1.786875 12 C 2.687059 2.686758 3.409118 2.465266 2.686512 13 H 3.680793 3.680292 4.232454 2.686869 3.028878 14 H 3.029346 2.446192 3.680451 2.686902 2.445927 15 H 2.446303 3.029136 3.680192 3.409088 3.680007 16 N 2.129206 2.128929 2.128812 1.509543 2.128797 17 C 4.604481 4.104010 4.103690 1.540000 2.170703 18 N 5.616882 5.217934 5.217588 2.700000 3.240058 11 12 13 14 15 11 H 0.000000 12 C 3.408943 0.000000 13 H 3.680324 1.090213 0.000000 14 H 3.680331 1.090214 1.786418 0.000000 15 H 4.231953 1.090177 1.786694 1.786694 0.000000 16 N 2.128568 1.509590 2.129177 2.129177 2.128862 17 C 2.170865 2.894927 2.482942 3.267137 3.876554 18 N 3.240247 3.639695 2.915970 4.050735 4.552480 16 17 18 16 N 0.000000 17 C 2.480748 0.000000 18 N 3.493599 1.160000 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): 4.5505265 1.7465294 1.7370516 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7490836737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85542045. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389851339 A.U. after 13 cycles Convg = 0.4499D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66923 -14.51438 -10.47775 -10.43071 -10.42409 Alpha occ. eigenvalues -- -10.42408 -10.40617 -1.21945 -1.07597 -0.96641 Alpha occ. eigenvalues -- -0.94140 -0.93886 -0.83227 -0.73774 -0.72606 Alpha occ. eigenvalues -- -0.71922 -0.66594 -0.65251 -0.61863 -0.60756 Alpha occ. eigenvalues -- -0.60062 -0.59329 -0.59249 -0.59088 -0.52405 Alpha occ. eigenvalues -- -0.50816 -0.50189 Alpha virt. eigenvalues -- -0.17548 -0.13822 -0.12254 -0.08278 -0.07859 Alpha virt. eigenvalues -- -0.07644 -0.06312 -0.04319 -0.03642 -0.03447 Alpha virt. eigenvalues -- -0.03427 -0.02318 -0.02087 0.00471 0.00709 Alpha virt. eigenvalues -- 0.02425 0.02434 0.03326 0.17875 0.27888 Alpha virt. eigenvalues -- 0.27975 0.28967 0.29766 0.34585 0.36078 Alpha virt. eigenvalues -- 0.38715 0.41863 0.44358 0.47592 0.49230 Alpha virt. eigenvalues -- 0.52255 0.52446 0.54826 0.57729 0.58841 Alpha virt. eigenvalues -- 0.60663 0.62007 0.63270 0.63655 0.66874 Alpha virt. eigenvalues -- 0.67794 0.68354 0.69522 0.71478 0.72666 Alpha virt. eigenvalues -- 0.73124 0.74714 0.77206 0.77854 0.79062 Alpha virt. eigenvalues -- 0.80847 0.82193 0.99298 1.02730 1.10204 Alpha virt. eigenvalues -- 1.24784 1.24931 1.26194 1.27039 1.29258 Alpha virt. eigenvalues -- 1.30672 1.35253 1.38371 1.44778 1.50586 Alpha virt. eigenvalues -- 1.55625 1.60447 1.60596 1.61550 1.63341 Alpha virt. eigenvalues -- 1.65462 1.66514 1.68178 1.68624 1.74846 Alpha virt. eigenvalues -- 1.77170 1.81517 1.82303 1.82944 1.83520 Alpha virt. eigenvalues -- 1.85683 1.85954 1.89094 1.89132 1.89447 Alpha virt. eigenvalues -- 1.90934 1.92456 1.94017 1.94022 2.07148 Alpha virt. eigenvalues -- 2.10043 2.11384 2.17232 2.20808 2.21588 Alpha virt. eigenvalues -- 2.30428 2.38291 2.40915 2.44063 2.44132 Alpha virt. eigenvalues -- 2.45460 2.46727 2.47451 2.49700 2.51351 Alpha virt. eigenvalues -- 2.60124 2.65465 2.66057 2.66729 2.70362 Alpha virt. eigenvalues -- 2.70524 2.73522 2.73864 2.78542 2.92875 Alpha virt. eigenvalues -- 2.98527 3.02899 3.03301 3.13728 3.19352 Alpha virt. eigenvalues -- 3.19867 3.21695 3.21911 3.23378 3.29785 Alpha virt. eigenvalues -- 3.31607 3.89320 3.96684 4.04901 4.30906 Alpha virt. eigenvalues -- 4.32664 4.33383 4.51677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963533 0.389408 0.388388 0.387157 -0.044141 -0.003089 2 H 0.389408 0.490094 -0.022581 -0.020075 -0.002865 0.002880 3 H 0.388388 -0.022581 0.498096 -0.021645 -0.002787 -0.000381 4 H 0.387157 -0.020075 -0.021645 0.467008 0.003527 -0.000002 5 C -0.044141 -0.002865 -0.002787 0.003527 4.927080 0.392150 6 H -0.003089 0.002880 -0.000381 -0.000002 0.392150 0.484578 7 H 0.003820 0.000035 0.000008 -0.000178 0.389228 -0.022039 8 H -0.002992 -0.000410 0.003148 0.000026 0.389222 -0.022043 9 C -0.045257 0.004005 -0.001398 -0.006743 -0.044853 0.003556 10 H 0.003664 -0.000152 0.000019 0.000124 -0.002049 -0.000035 11 H -0.002910 -0.000043 0.003176 -0.000300 -0.002051 -0.000035 12 C -0.044885 -0.003274 0.003753 -0.002996 -0.044129 -0.003092 13 H -0.002996 -0.000343 0.000040 0.002557 0.003525 -0.000002 14 H 0.003750 0.000034 -0.000194 0.000040 -0.002782 -0.000380 15 H -0.003276 0.003161 0.000034 -0.000343 -0.002869 0.002885 16 N 0.231370 -0.027862 -0.030119 -0.028304 0.235476 -0.027188 17 C -0.008338 0.000211 -0.001181 0.011746 0.003895 -0.000189 18 N -0.002265 0.000035 -0.000013 0.002772 -0.000045 0.000000 7 8 9 10 11 12 1 C 0.003820 -0.002992 -0.045257 0.003664 -0.002910 -0.044885 2 H 0.000035 -0.000410 0.004005 -0.000152 -0.000043 -0.003274 3 H 0.000008 0.003148 -0.001398 0.000019 0.003176 0.003753 4 H -0.000178 0.000026 -0.006743 0.000124 -0.000300 -0.002996 5 C 0.389228 0.389222 -0.044853 -0.002049 -0.002051 -0.044129 6 H -0.022039 -0.022043 0.003556 -0.000035 -0.000035 -0.003092 7 H 0.496209 -0.023294 -0.002844 0.003227 -0.000417 -0.002983 8 H -0.023294 0.496270 -0.002848 -0.000417 0.003232 0.003821 9 C -0.002844 -0.002848 5.030831 0.387210 0.387225 -0.045204 10 H 0.003227 -0.000417 0.387210 0.466640 -0.020652 -0.002901 11 H -0.000417 0.003232 0.387225 -0.020652 0.466672 0.003663 12 C -0.002983 0.003821 -0.045204 -0.002901 0.003663 4.963405 13 H 0.000026 -0.000178 -0.006725 -0.000299 0.000124 0.387157 14 H 0.003140 0.000008 -0.001395 0.003168 0.000018 0.388386 15 H -0.000410 0.000035 0.004006 -0.000043 -0.000152 0.389413 16 N -0.029012 -0.029023 0.223509 -0.030563 -0.030587 0.231353 17 C 0.000078 0.000078 0.263976 -0.027088 -0.027087 -0.008314 18 N 0.000001 0.000001 -0.063931 -0.000216 -0.000217 -0.002258 13 14 15 16 17 18 1 C -0.002996 0.003750 -0.003276 0.231370 -0.008338 -0.002265 2 H -0.000343 0.000034 0.003161 -0.027862 0.000211 0.000035 3 H 0.000040 -0.000194 0.000034 -0.030119 -0.001181 -0.000013 4 H 0.002557 0.000040 -0.000343 -0.028304 0.011746 0.002772 5 C 0.003525 -0.002782 -0.002869 0.235476 0.003895 -0.000045 6 H -0.000002 -0.000380 0.002885 -0.027188 -0.000189 0.000000 7 H 0.000026 0.003140 -0.000410 -0.029012 0.000078 0.000001 8 H -0.000178 0.000008 0.000035 -0.029023 0.000078 0.000001 9 C -0.006725 -0.001395 0.004006 0.223509 0.263976 -0.063931 10 H -0.000299 0.003168 -0.000043 -0.030563 -0.027088 -0.000216 11 H 0.000124 0.000018 -0.000152 -0.030587 -0.027087 -0.000217 12 C 0.387157 0.388386 0.389413 0.231353 -0.008314 -0.002258 13 H 0.467032 -0.021668 -0.020074 -0.028284 0.011722 0.002765 14 H -0.021668 0.498028 -0.022572 -0.030082 -0.001177 -0.000013 15 H -0.020074 -0.022572 0.490137 -0.027888 0.000210 0.000035 16 N -0.028284 -0.030082 -0.027888 6.841529 -0.036498 -0.000568 17 C 0.011722 -0.001177 0.000210 -0.036498 4.702425 0.773239 18 N 0.002765 -0.000013 0.000035 -0.000568 0.773239 6.683145 Mulliken atomic charges: 1 1 C -0.210942 2 H 0.187743 3 H 0.183639 4 H 0.205628 5 C -0.195532 6 H 0.192428 7 H 0.185406 8 H 0.185366 9 C -0.083121 10 H 0.220365 11 H 0.220343 12 C -0.210913 13 H 0.205621 14 H 0.183691 15 H 0.187711 16 N -0.407260 17 C 0.342292 18 N -0.392464 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366067 5 C 0.367667 9 C 0.357587 12 C 0.366111 16 N -0.407260 17 C 0.342292 18 N -0.392464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1010.8383 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3686 Y= -0.0622 Z= -2.1836 Tot= 2.2154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0999 YY= -36.9387 ZZ= -40.4363 XY= -3.4913 XZ= 6.2254 YZ= 3.9104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3917 YY= 1.5529 ZZ= -1.9447 XY= -3.4913 XZ= 6.2254 YZ= 3.9104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.0543 YYY= 62.9400 ZZZ= -67.8499 XYY= 39.3707 XXY= 30.6586 XXZ= -34.9540 XZZ= 48.2709 YZZ= 30.8004 YYZ= -24.5996 XYZ= -11.1005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.4277 YYYY= -302.4418 ZZZZ= -420.4279 XXXY= -135.2969 XXXZ= 183.9118 YYYX= -123.6153 YYYZ= 85.9132 ZZZX= 178.2740 ZZZY= 99.7506 XXYY= -165.6942 XXZZ= -204.0583 YYZZ= -131.2452 XXYZ= 54.9284 YYXZ= 65.0531 ZZXY= -58.5125 N-N= 3.157490836737D+02 E-N=-1.329686646623D+03 KE= 3.033221581266D+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 6 0.001969797 0.001724210 0.003169492 2 1 -0.000322250 -0.000207530 -0.000849393 3 1 0.000105279 0.000301983 -0.000144371 4 1 0.000603003 0.000435318 -0.000236470 5 6 -0.002651149 0.001119716 -0.001875298 6 1 -0.000586511 -0.000372136 0.000638385 7 1 0.000275680 -0.000163603 -0.000396601 8 1 0.000287867 0.000398907 -0.000071855 9 6 -0.011968249 -0.019094068 0.033031983 10 1 -0.001041297 -0.000811500 -0.000369894 11 1 -0.001065812 0.000707898 0.000531278 12 6 0.001946642 -0.003593332 0.000127150 13 1 0.000608889 0.000031990 -0.000482894 14 1 0.000101609 0.000018819 -0.000371443 15 1 -0.000308866 0.000793781 -0.000246753 16 7 0.005256637 -0.000690864 0.001140775 17 6 0.005830471 0.018930057 -0.032773992 18 7 0.000958260 0.000470355 -0.000820099 ------------------------------------------------------------------- Cartesian Forces: Max 0.033031983 RMS 0.007638093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038902695 RMS 0.004662016 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 --- 0.00242 0.00243 0.00243 0.00243 0.04741 Eigenvalues --- 0.04743 0.04748 0.04867 0.04867 0.05830 Eigenvalues --- 0.05831 0.05831 0.05832 0.05834 0.05834 Eigenvalues --- 0.05835 0.06086 0.14388 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 --- 0.22539 0.28519 0.31392 0.31396 0.31398 Eigenvalues --- 0.31398 0.34785 0.34785 0.34788 0.34788 Eigenvalues --- 0.34790 0.34790 0.34791 0.34791 0.34791 Eigenvalues --- 0.34791 0.34792 1.27794 RFO step: Lambda=-6.99851222D-03 EMin= 2.42110658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04911944 RMS(Int)= 0.00086820 Iteration 2 RMS(Cart)= 0.00165283 RMS(Int)= 0.00011373 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00011372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 -0.00031 0.00000 -0.00088 -0.00088 2.05929 R2 2.06025 0.00025 0.00000 0.00070 0.00070 2.06095 R3 2.06016 -0.00060 0.00000 -0.00170 -0.00170 2.05845 R4 2.85260 0.00343 0.00000 0.01069 0.01069 2.86329 R5 2.06017 -0.00058 0.00000 -0.00163 -0.00163 2.05854 R6 2.06016 0.00031 0.00000 0.00086 0.00086 2.06102 R7 2.06025 0.00028 0.00000 0.00078 0.00078 2.06103 R8 2.85260 0.00096 0.00000 0.00301 0.00301 2.85560 R9 2.06015 0.00102 0.00000 0.00288 0.00288 2.06304 R10 2.06015 0.00101 0.00000 0.00286 0.00286 2.06301 R11 2.85262 0.00729 0.00000 0.02270 0.02270 2.87533 R12 2.91018 -0.03890 0.00000 -0.13314 -0.13314 2.77704 R13 2.06020 -0.00062 0.00000 -0.00174 -0.00174 2.05847 R14 2.06021 0.00026 0.00000 0.00074 0.00074 2.06094 R15 2.06014 -0.00030 0.00000 -0.00085 -0.00085 2.05929 R16 2.85271 0.00337 0.00000 0.01051 0.01051 2.86323 R17 2.19208 -0.00120 0.00000 -0.00094 -0.00094 2.19114 A1 1.92070 0.00031 0.00000 -0.00094 -0.00097 1.91973 A2 1.92078 0.00021 0.00000 0.00096 0.00098 1.92176 A3 1.90072 -0.00148 0.00000 -0.01039 -0.01039 1.89033 A4 1.92078 -0.00008 0.00000 0.00265 0.00263 1.92341 A5 1.90014 0.00007 0.00000 0.00056 0.00054 1.90069 A6 1.90035 0.00095 0.00000 0.00709 0.00709 1.90744 A7 1.92078 0.00017 0.00000 -0.00076 -0.00076 1.92002 A8 1.92070 0.00016 0.00000 -0.00072 -0.00072 1.91998 A9 1.90072 -0.00137 0.00000 -0.00991 -0.00991 1.89081 A10 1.92078 -0.00010 0.00000 0.00287 0.00284 1.92361 A11 1.90035 0.00056 0.00000 0.00415 0.00414 1.90449 A12 1.90014 0.00058 0.00000 0.00434 0.00433 1.90447 A13 1.92117 -0.00045 0.00000 -0.00890 -0.00894 1.91223 A14 1.90016 -0.00096 0.00000 -0.00379 -0.00391 1.89624 A15 1.92095 -0.00468 0.00000 -0.01780 -0.01800 1.90295 A16 1.89984 -0.00091 0.00000 -0.00349 -0.00362 1.89623 A17 1.92117 -0.00470 0.00000 -0.01793 -0.01814 1.90303 A18 1.90016 0.01194 0.00000 0.05296 0.05276 1.95291 A19 1.92037 -0.00002 0.00000 0.00299 0.00297 1.92334 A20 1.92086 0.00020 0.00000 0.00094 0.00096 1.92182 A21 1.90059 0.00090 0.00000 0.00678 0.00678 1.90737 A22 1.92086 0.00031 0.00000 -0.00100 -0.00103 1.91983 A23 1.90059 -0.00001 0.00000 0.00007 0.00005 1.90064 A24 1.90020 -0.00139 0.00000 -0.00986 -0.00986 1.89034 A25 1.91074 0.00026 0.00000 -0.00716 -0.00699 1.90376 A26 1.91031 0.00182 0.00000 0.02117 0.02078 1.93109 A27 1.91081 -0.00104 0.00000 0.00526 0.00483 1.91565 A28 1.91031 -0.00311 0.00000 -0.03272 -0.03254 1.87777 A29 1.91081 0.00028 0.00000 -0.00723 -0.00707 1.90375 A30 1.91081 0.00178 0.00000 0.02068 0.02028 1.93109 A31 3.14159 -0.00114 0.00000 -0.02043 -0.02043 3.12116 A32 3.14159 0.00065 0.00000 0.01175 0.01175 3.15335 D1 -1.04786 -0.00061 0.00000 0.00043 0.00038 -1.04748 D2 3.14146 0.00191 0.00000 0.03192 0.03193 -3.10979 D3 1.04693 -0.00074 0.00000 -0.00960 -0.00960 1.03734 D4 1.04650 -0.00107 0.00000 -0.00653 -0.00657 1.03993 D5 -1.04737 0.00146 0.00000 0.02496 0.02499 -1.02238 D6 3.14130 -0.00120 0.00000 -0.01655 -0.01654 3.12475 D7 3.14075 -0.00056 0.00000 0.00121 0.00119 -3.14125 D8 1.04688 0.00197 0.00000 0.03270 0.03274 1.07962 D9 -1.04765 -0.00069 0.00000 -0.00881 -0.00879 -1.05643 D10 1.04752 -0.00047 0.00000 -0.00128 -0.00139 1.04613 D11 3.14139 0.00002 0.00000 0.00024 0.00024 -3.14156 D12 -1.04727 0.00047 0.00000 0.00110 0.00122 -1.04605 D13 -3.14108 -0.00076 0.00000 -0.00561 -0.00573 3.13637 D14 -1.04721 -0.00026 0.00000 -0.00410 -0.00411 -1.05131 D15 1.04732 0.00018 0.00000 -0.00323 -0.00313 1.04419 D16 -1.04684 -0.00020 0.00000 0.00290 0.00279 -1.04405 D17 1.04703 0.00029 0.00000 0.00441 0.00442 1.05145 D18 3.14156 0.00074 0.00000 0.00527 0.00540 -3.13623 D19 3.14153 -0.00129 0.00000 -0.02367 -0.02392 3.11760 D20 1.04739 -0.00083 0.00000 -0.00784 -0.00788 1.03951 D21 -1.04713 -0.00036 0.00000 0.00839 0.00856 -1.03858 D22 1.04710 0.00036 0.00000 -0.00859 -0.00875 1.03835 D23 -1.04704 0.00082 0.00000 0.00725 0.00729 -1.03974 D24 -3.14156 0.00129 0.00000 0.02348 0.02373 -3.11783 D25 -1.04732 -0.00047 0.00000 -0.01613 -0.01634 -1.06366 D26 -3.14146 0.00000 0.00000 -0.00030 -0.00030 3.14143 D27 1.04720 0.00047 0.00000 0.01594 0.01614 1.06334 D28 1.04718 0.00071 0.00000 0.00902 0.00899 1.05617 D29 -3.14126 0.00057 0.00000 -0.00097 -0.00093 3.14099 D30 -1.04704 -0.00198 0.00000 -0.03280 -0.03284 -1.07988 D31 3.14133 0.00121 0.00000 0.01671 0.01669 -3.12516 D32 -1.04710 0.00107 0.00000 0.00673 0.00676 -1.04034 D33 1.04711 -0.00148 0.00000 -0.02511 -0.02514 1.02197 D34 -1.04734 0.00075 0.00000 0.00969 0.00969 -1.03765 D35 1.04741 0.00061 0.00000 -0.00029 -0.00023 1.04718 D36 -3.14156 -0.00193 0.00000 -0.03212 -0.03214 3.10949 Item Value Threshold Converged? Maximum Force 0.038903 0.000015 NO RMS Force 0.004662 0.000010 NO Maximum Displacement 0.193300 0.000060 NO RMS Displacement 0.048295 0.000040 NO Predicted change in Energy=-3.624575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237560 0.437107 1.244984 2 1 0 1.326173 0.439270 1.195701 3 1 0 -0.138112 1.460937 1.236595 4 1 0 -0.095557 -0.078471 2.144850 5 6 0 0.172558 0.428452 -1.219091 6 1 0 1.261864 0.432201 -1.225854 7 1 0 -0.204275 -0.097617 -2.097016 8 1 0 -0.204013 1.451896 -1.202541 9 6 0 -1.814151 -0.285627 0.018354 10 1 0 -2.160165 -0.794956 -0.883141 11 1 0 -2.159988 0.749802 0.008772 12 6 0 0.237339 -1.709565 0.005849 13 1 0 -0.095592 -2.230730 0.902568 14 1 0 -0.138843 -2.214413 -0.884675 15 1 0 1.325946 -1.668137 -0.021085 16 7 0 -0.292621 -0.290262 0.026117 17 6 0 -2.370214 -0.965802 1.196367 18 7 0 -2.783650 -1.507729 2.134362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089730 0.000000 3 H 1.090609 1.785947 0.000000 4 H 1.089287 1.786129 1.787880 0.000000 5 C 2.464948 2.676222 2.681965 3.412471 0.000000 6 H 2.674745 2.422418 3.013617 3.669472 1.089334 7 H 3.413226 3.670491 3.680548 4.243302 1.090644 8 H 2.686105 3.019676 2.440043 3.682229 1.090650 9 C 2.497295 3.431217 2.709927 2.741981 2.447078 10 H 3.434528 4.242576 3.697436 3.734258 2.655407 11 H 2.715554 3.695747 2.470070 3.083948 2.655501 12 C 2.478640 2.686783 3.421664 2.710464 2.464913 13 H 2.710275 3.039119 3.706991 2.485052 3.412417 14 H 3.421649 3.676448 4.243582 3.707040 2.682078 15 H 2.686925 2.433460 3.676456 3.039569 2.676043 16 N 1.515187 2.126179 2.134438 2.138391 1.511121 17 C 2.961588 3.954429 3.297418 2.619359 3.774132 18 N 3.701499 4.643548 4.076499 3.044459 4.871716 6 7 8 9 10 6 H 0.000000 7 H 1.785832 0.000000 8 H 1.785811 1.789156 0.000000 9 C 3.394878 2.664927 2.664979 0.000000 10 H 3.651527 2.405260 2.996146 1.091712 0.000000 11 H 3.651608 2.996210 2.405421 1.091699 1.783756 12 C 2.674679 2.686157 3.413186 2.497272 2.715666 13 H 3.669341 3.682320 4.243227 2.742025 3.084261 14 H 3.013793 2.440262 3.680640 2.709674 2.469941 15 H 2.422187 3.019536 3.670316 3.431195 3.695749 16 N 2.122689 2.133685 2.133675 1.521557 2.137566 17 C 4.584055 4.036262 4.036391 1.469544 2.097061 18 N 5.605405 5.152296 5.152556 2.628869 3.162611 11 12 13 14 15 11 H 0.000000 12 C 3.434482 0.000000 13 H 3.734189 1.089293 0.000000 14 H 3.697275 1.090604 1.787841 0.000000 15 H 4.242529 1.089728 1.786174 1.786005 0.000000 16 N 2.137543 1.515154 2.138318 2.134373 2.126153 17 C 2.097111 2.961393 2.619211 3.296784 3.954373 18 N 3.162836 3.701038 3.043962 4.075413 4.643325 16 17 18 16 N 0.000000 17 C 2.478353 0.000000 18 N 3.483124 1.159504 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): 4.4638278 1.7480373 1.7317505 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5355486546 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85542045. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393522929 A.U. after 12 cycles Convg = 0.2954D-08 -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 6 -0.000800068 -0.000116322 0.000470952 2 1 -0.000048934 -0.000187856 -0.000280167 3 1 -0.000139049 -0.000156475 -0.000195086 4 1 -0.000531523 -0.000506105 -0.000037104 5 6 0.000074294 0.000595783 -0.001008594 6 1 0.000177685 0.000188160 -0.000332868 7 1 0.000152152 -0.000000358 0.000172176 8 1 0.000148555 -0.000151713 0.000085175 9 6 -0.005326734 -0.005205310 0.009023988 10 1 0.001234240 0.000987819 -0.002288329 11 1 0.001234908 0.001489415 -0.001996530 12 6 -0.000819350 -0.000358544 0.000345316 13 1 -0.000523646 0.000286301 0.000415232 14 1 -0.000127349 0.000242637 0.000037304 15 1 -0.000047946 0.000330750 0.000021617 16 7 0.001843629 0.000917379 -0.001573732 17 6 0.003758740 0.001693813 -0.002961847 18 7 -0.000259605 -0.000049375 0.000102497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009023988 RMS 0.001875004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004377563 RMS 0.000882060 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= -3.67D-03 DEPred=-3.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4982D-01 Trust test= 1.01D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00243 0.00243 0.00243 0.04740 Eigenvalues --- 0.04841 0.04867 0.04931 0.04964 0.05501 Eigenvalues --- 0.05788 0.05790 0.05797 0.05885 0.05892 Eigenvalues --- 0.05895 0.06009 0.14234 0.14617 0.15803 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16152 Eigenvalues --- 0.23202 0.25724 0.31361 0.31393 0.31397 Eigenvalues --- 0.32102 0.34780 0.34785 0.34786 0.34788 Eigenvalues --- 0.34789 0.34790 0.34790 0.34791 0.34791 Eigenvalues --- 0.34792 0.34929 1.27801 RFO step: Lambda=-5.10000366D-04 EMin= 2.42268281D-03 Quartic linear search produced a step of 0.01343. Iteration 1 RMS(Cart)= 0.01328182 RMS(Int)= 0.00009543 Iteration 2 RMS(Cart)= 0.00009729 RMS(Int)= 0.00005728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00004 -0.00001 -0.00016 -0.00018 2.05912 R2 2.06095 -0.00010 0.00001 -0.00024 -0.00023 2.06072 R3 2.05845 0.00037 -0.00002 0.00097 0.00095 2.05940 R4 2.86329 -0.00103 0.00014 -0.00262 -0.00247 2.86081 R5 2.05854 0.00018 -0.00002 0.00042 0.00040 2.05894 R6 2.06102 -0.00019 0.00001 -0.00050 -0.00049 2.06053 R7 2.06103 -0.00019 0.00001 -0.00051 -0.00050 2.06053 R8 2.85560 0.00136 0.00004 0.00459 0.00463 2.86023 R9 2.06304 0.00104 0.00004 0.00321 0.00324 2.06628 R10 2.06301 0.00104 0.00004 0.00321 0.00325 2.06626 R11 2.87533 -0.00065 0.00030 -0.00063 -0.00032 2.87500 R12 2.77704 -0.00438 -0.00179 -0.02419 -0.02598 2.75106 R13 2.05847 0.00037 -0.00002 0.00095 0.00092 2.05939 R14 2.06094 -0.00010 0.00001 -0.00024 -0.00023 2.06071 R15 2.05929 -0.00004 -0.00001 -0.00016 -0.00017 2.05912 R16 2.86323 -0.00101 0.00014 -0.00257 -0.00243 2.86079 R17 2.19114 0.00020 -0.00001 0.00010 0.00008 2.19123 A1 1.91973 0.00033 -0.00001 0.00291 0.00290 1.92263 A2 1.92176 0.00053 0.00001 0.00336 0.00336 1.92512 A3 1.89033 -0.00028 -0.00014 -0.00200 -0.00214 1.88819 A4 1.92341 0.00040 0.00004 0.00183 0.00186 1.92527 A5 1.90069 -0.00019 0.00001 -0.00114 -0.00114 1.89955 A6 1.90744 -0.00082 0.00010 -0.00514 -0.00505 1.90239 A7 1.92002 -0.00022 -0.00001 -0.00134 -0.00135 1.91867 A8 1.91998 -0.00021 -0.00001 -0.00129 -0.00130 1.91868 A9 1.89081 0.00058 -0.00013 0.00308 0.00294 1.89376 A10 1.92361 0.00011 0.00004 0.00069 0.00072 1.92434 A11 1.90449 -0.00012 0.00006 -0.00056 -0.00050 1.90399 A12 1.90447 -0.00012 0.00006 -0.00053 -0.00047 1.90400 A13 1.91223 0.00047 -0.00012 -0.00876 -0.00921 1.90303 A14 1.89624 -0.00172 -0.00005 -0.01418 -0.01438 1.88186 A15 1.90295 0.00269 -0.00024 0.02007 0.01984 1.92279 A16 1.89623 -0.00173 -0.00005 -0.01419 -0.01439 1.88184 A17 1.90303 0.00269 -0.00024 0.02003 0.01980 1.92283 A18 1.95291 -0.00238 0.00071 -0.00346 -0.00274 1.95017 A19 1.92334 0.00040 0.00004 0.00187 0.00190 1.92525 A20 1.92182 0.00052 0.00001 0.00330 0.00330 1.92512 A21 1.90737 -0.00081 0.00009 -0.00512 -0.00504 1.90233 A22 1.91983 0.00032 -0.00001 0.00283 0.00281 1.92264 A23 1.90064 -0.00017 0.00000 -0.00108 -0.00108 1.89956 A24 1.89034 -0.00028 -0.00013 -0.00196 -0.00210 1.88824 A25 1.90376 0.00029 -0.00009 0.00932 0.00925 1.91301 A26 1.93109 -0.00069 0.00028 -0.01104 -0.01086 1.92023 A27 1.91565 0.00016 0.00006 -0.00309 -0.00321 1.91244 A28 1.87777 0.00067 -0.00044 0.00728 0.00692 1.88469 A29 1.90375 0.00030 -0.00009 0.00938 0.00931 1.91306 A30 1.93109 -0.00069 0.00027 -0.01105 -0.01087 1.92022 A31 3.12116 0.00038 -0.00027 0.00664 0.00637 3.12752 A32 3.15335 -0.00023 0.00016 -0.00399 -0.00383 3.14952 D1 -1.04748 -0.00008 0.00001 -0.01200 -0.01200 -1.05948 D2 -3.10979 -0.00067 0.00043 -0.02005 -0.01960 -3.12940 D3 1.03734 0.00055 -0.00013 0.00326 0.00313 1.04047 D4 1.03993 0.00004 -0.00009 -0.01031 -0.01041 1.02953 D5 -1.02238 -0.00055 0.00034 -0.01836 -0.01801 -1.04039 D6 3.12475 0.00067 -0.00022 0.00495 0.00472 3.12947 D7 -3.14125 -0.00008 0.00002 -0.01187 -0.01186 3.13007 D8 1.07962 -0.00067 0.00044 -0.01992 -0.01947 1.06015 D9 -1.05643 0.00056 -0.00012 0.00339 0.00327 -1.05317 D10 1.04613 0.00027 -0.00002 0.00367 0.00365 1.04978 D11 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D12 -1.04605 -0.00027 0.00002 -0.00375 -0.00373 -1.04979 D13 3.13637 0.00028 -0.00008 0.00354 0.00346 3.13984 D14 -1.05131 0.00001 -0.00006 -0.00018 -0.00024 -1.05155 D15 1.04419 -0.00026 -0.00004 -0.00388 -0.00392 1.04027 D16 -1.04405 0.00026 0.00004 0.00372 0.00376 -1.04029 D17 1.05145 -0.00001 0.00006 0.00000 0.00005 1.05151 D18 -3.13623 -0.00028 0.00007 -0.00370 -0.00363 -3.13986 D19 3.11760 -0.00034 -0.00032 -0.00410 -0.00437 3.11324 D20 1.03951 -0.00071 -0.00011 -0.01350 -0.01351 1.02600 D21 -1.03858 -0.00108 0.00011 -0.02297 -0.02272 -1.06130 D22 1.03835 0.00108 -0.00012 0.02272 0.02247 1.06082 D23 -1.03974 0.00071 0.00010 0.01332 0.01333 -1.02642 D24 -3.11783 0.00034 0.00032 0.00385 0.00411 -3.11372 D25 -1.06366 0.00037 -0.00022 0.00934 0.00908 -1.05458 D26 3.14143 0.00000 0.00000 -0.00006 -0.00006 3.14137 D27 1.06334 -0.00037 0.00022 -0.00954 -0.00927 1.05407 D28 1.05617 -0.00056 0.00012 -0.00318 -0.00305 1.05312 D29 3.14099 0.00007 -0.00001 0.01204 0.01204 -3.13016 D30 -1.07988 0.00067 -0.00044 0.02013 0.01967 -1.06021 D31 -3.12516 -0.00067 0.00022 -0.00465 -0.00441 -3.12958 D32 -1.04034 -0.00004 0.00009 0.01058 0.01068 -1.02966 D33 1.02197 0.00056 -0.00034 0.01866 0.01831 1.04028 D34 -1.03765 -0.00055 0.00013 -0.00301 -0.00288 -1.04052 D35 1.04718 0.00008 0.00000 0.01221 0.01222 1.05939 D36 3.10949 0.00067 -0.00043 0.02030 0.01985 3.12934 Item Value Threshold Converged? Maximum Force 0.004378 0.000015 NO RMS Force 0.000882 0.000010 NO Maximum Displacement 0.055400 0.000060 NO RMS Displacement 0.013316 0.000040 NO Predicted change in Energy=-2.546361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230577 0.433452 1.246366 2 1 0 1.319475 0.428493 1.206548 3 1 0 -0.141184 1.458564 1.236232 4 1 0 -0.117525 -0.086349 2.138705 5 6 0 0.172017 0.432986 -1.226913 6 1 0 1.261474 0.439748 -1.238810 7 1 0 -0.206024 -0.093919 -2.103497 8 1 0 -0.205889 1.455635 -1.209043 9 6 0 -1.811666 -0.290031 0.025988 10 1 0 -2.148303 -0.791910 -0.885263 11 1 0 -2.148103 0.750134 0.005312 12 6 0 0.230327 -1.708985 0.009733 13 1 0 -0.117759 -2.221550 0.906248 14 1 0 -0.141690 -2.212931 -0.882901 15 1 0 1.319231 -1.672269 -0.006054 16 7 0 -0.290289 -0.287500 0.021314 17 6 0 -2.346077 -0.967243 1.198649 18 7 0 -2.754334 -1.509968 2.138504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089637 0.000000 3 H 1.090488 1.787583 0.000000 4 H 1.089788 1.788561 1.789350 0.000000 5 C 2.473973 2.690430 2.686446 3.417738 0.000000 6 H 2.690518 2.446072 3.021800 3.685923 1.089543 7 H 3.419111 3.681909 3.683503 4.243132 1.090386 8 H 2.695254 3.035925 2.446133 3.686861 1.090387 9 C 2.486666 3.422578 2.704216 2.715727 2.455099 10 H 3.421174 4.229722 3.686992 3.710291 2.645937 11 H 2.701596 3.683819 2.458610 3.061751 2.646114 12 C 2.473721 2.680936 3.416971 2.699347 2.474011 13 H 2.699269 3.029612 3.694953 2.465367 3.417734 14 H 3.416972 3.671228 4.239175 3.695002 2.686565 15 H 2.681004 2.425614 3.671268 3.029753 2.690483 16 N 1.513878 2.123385 2.132369 2.133929 1.513571 17 C 2.933151 3.922297 3.278339 2.574126 3.766270 18 N 3.671851 4.606744 4.056456 2.996573 4.864631 6 7 8 9 10 6 H 0.000000 7 H 1.784946 0.000000 8 H 1.784956 1.789179 0.000000 9 C 3.402423 2.674183 2.674167 0.000000 10 H 3.642603 2.396609 2.988187 1.093429 0.000000 11 H 3.642719 2.988507 2.396786 1.093417 1.780738 12 C 2.690572 2.695288 3.419139 2.486650 2.701837 13 H 3.685928 3.686892 4.243101 2.715685 3.062106 14 H 3.021960 2.446264 3.683594 2.704153 2.458821 15 H 2.446148 3.035928 3.681977 3.422591 3.683997 16 N 2.127151 2.135274 2.135280 1.521386 2.128034 17 C 4.575506 4.030718 4.030846 1.455797 2.100606 18 N 5.597710 5.147198 5.147372 2.615261 3.166393 11 12 13 14 15 11 H 0.000000 12 C 3.421142 0.000000 13 H 3.710107 1.089783 0.000000 14 H 3.687055 1.090482 1.789329 0.000000 15 H 4.229725 1.089638 1.788559 1.787587 0.000000 16 N 2.128007 1.513867 2.133875 2.132362 2.123414 17 C 2.100627 2.932842 2.573750 3.277791 3.922098 18 N 3.166399 3.671440 2.996053 4.055730 4.606452 16 17 18 16 N 0.000000 17 C 2.464637 0.000000 18 N 3.471086 1.159548 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): 4.4828585 1.7610718 1.7445618 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1846850090 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=85542045. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393723814 A.U. after 11 cycles Convg = 0.2044D-08 -V/T = 2.0098 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 6 0.000346484 0.000121331 -0.000320689 2 1 0.000054059 0.000167217 0.000205772 3 1 0.000061878 0.000000814 0.000050619 4 1 0.000126280 0.000074933 -0.000052023 5 6 -0.000038768 -0.000319570 0.000548488 6 1 0.000107265 -0.000082203 0.000140029 7 1 -0.000048624 -0.000159532 0.000124711 8 1 -0.000049778 -0.000028268 0.000202280 9 6 -0.000887904 0.000885006 -0.001538341 10 1 -0.000177070 0.000508540 -0.000387848 11 1 -0.000177447 0.000082445 -0.000631703 12 6 0.000344597 0.000213637 -0.000267953 13 1 0.000124571 0.000008593 -0.000090711 14 1 0.000063408 -0.000044491 0.000025496 15 1 0.000056172 -0.000257994 -0.000042639 16 7 0.001494990 0.000267496 -0.000461166 17 6 -0.001432894 -0.001361790 0.002365626 18 7 0.000032779 -0.000076165 0.000130053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365626 RMS 0.000578508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003192886 RMS 0.000496900 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-04 DEPred=-2.55D-04 R= 7.89D-01 SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5840D-01 Trust test= 7.89D-01 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00243 0.00245 0.04756 Eigenvalues --- 0.04834 0.04867 0.04906 0.05225 0.05386 Eigenvalues --- 0.05536 0.05798 0.05828 0.05839 0.05870 Eigenvalues --- 0.05914 0.05923 0.14257 0.14599 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16414 Eigenvalues --- 0.23886 0.27772 0.31356 0.31395 0.31603 Eigenvalues --- 0.34739 0.34760 0.34785 0.34786 0.34788 Eigenvalues --- 0.34789 0.34790 0.34791 0.34791 0.34792 Eigenvalues --- 0.34814 0.38009 1.27800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66390759D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81524 0.18476 Iteration 1 RMS(Cart)= 0.00489005 RMS(Int)= 0.00001253 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05912 0.00005 0.00003 0.00007 0.00010 2.05921 R2 2.06072 -0.00002 0.00004 -0.00011 -0.00007 2.06066 R3 2.05940 -0.00012 -0.00017 -0.00003 -0.00020 2.05920 R4 2.86081 0.00028 0.00046 0.00004 0.00050 2.86131 R5 2.05894 0.00011 -0.00007 0.00035 0.00027 2.05921 R6 2.06053 -0.00001 0.00009 -0.00014 -0.00005 2.06048 R7 2.06053 -0.00001 0.00009 -0.00014 -0.00005 2.06048 R8 2.86023 -0.00113 -0.00086 -0.00171 -0.00257 2.85767 R9 2.06628 0.00014 -0.00060 0.00111 0.00051 2.06680 R10 2.06626 0.00015 -0.00060 0.00112 0.00052 2.06677 R11 2.87500 0.00264 0.00006 0.00645 0.00651 2.88151 R12 2.75106 0.00319 0.00480 0.00317 0.00797 2.75903 R13 2.05939 -0.00012 -0.00017 -0.00003 -0.00020 2.05919 R14 2.06071 -0.00002 0.00004 -0.00011 -0.00007 2.06064 R15 2.05912 0.00005 0.00003 0.00007 0.00010 2.05922 R16 2.86079 0.00028 0.00045 0.00005 0.00050 2.86129 R17 2.19123 0.00013 -0.00002 0.00011 0.00009 2.19132 A1 1.92263 -0.00019 -0.00054 -0.00025 -0.00078 1.92185 A2 1.92512 -0.00018 -0.00062 0.00003 -0.00059 1.92453 A3 1.88819 0.00036 0.00040 0.00135 0.00174 1.88993 A4 1.92527 -0.00006 -0.00034 0.00008 -0.00026 1.92501 A5 1.89955 0.00003 0.00021 -0.00018 0.00003 1.89958 A6 1.90239 0.00005 0.00093 -0.00103 -0.00010 1.90229 A7 1.91867 0.00017 0.00025 0.00044 0.00069 1.91936 A8 1.91868 0.00018 0.00024 0.00046 0.00070 1.91938 A9 1.89376 -0.00017 -0.00054 -0.00013 -0.00068 1.89308 A10 1.92434 0.00024 -0.00013 0.00152 0.00138 1.92572 A11 1.90399 -0.00022 0.00009 -0.00116 -0.00107 1.90292 A12 1.90400 -0.00022 0.00009 -0.00117 -0.00109 1.90291 A13 1.90303 -0.00051 0.00170 -0.00780 -0.00605 1.89698 A14 1.88186 0.00004 0.00266 -0.00375 -0.00107 1.88079 A15 1.92279 -0.00003 -0.00367 0.00654 0.00287 1.92566 A16 1.88184 0.00004 0.00266 -0.00376 -0.00108 1.88075 A17 1.92283 -0.00003 -0.00366 0.00651 0.00284 1.92568 A18 1.95017 0.00046 0.00051 0.00157 0.00207 1.95224 A19 1.92525 -0.00006 -0.00035 0.00010 -0.00025 1.92500 A20 1.92512 -0.00018 -0.00061 0.00003 -0.00058 1.92454 A21 1.90233 0.00005 0.00093 -0.00103 -0.00010 1.90223 A22 1.92264 -0.00019 -0.00052 -0.00027 -0.00079 1.92186 A23 1.89956 0.00004 0.00020 -0.00014 0.00006 1.89962 A24 1.88824 0.00036 0.00039 0.00133 0.00171 1.88995 A25 1.91301 -0.00019 -0.00171 -0.00074 -0.00245 1.91055 A26 1.92023 0.00014 0.00201 -0.00002 0.00200 1.92223 A27 1.91244 0.00008 0.00059 0.00021 0.00083 1.91327 A28 1.88469 0.00001 -0.00128 0.00128 0.00000 1.88469 A29 1.91306 -0.00019 -0.00172 -0.00074 -0.00247 1.91059 A30 1.92022 0.00014 0.00201 0.00000 0.00203 1.92225 A31 3.12752 -0.00016 -0.00118 -0.00097 -0.00215 3.12538 A32 3.14952 0.00009 0.00071 0.00049 0.00120 3.15071 D1 -1.05948 0.00012 0.00222 0.00420 0.00642 -1.05306 D2 -3.12940 0.00014 0.00362 0.00310 0.00671 -3.12268 D3 1.04047 -0.00018 -0.00058 0.00297 0.00239 1.04286 D4 1.02953 0.00012 0.00192 0.00459 0.00651 1.03604 D5 -1.04039 0.00014 0.00333 0.00348 0.00681 -1.03358 D6 3.12947 -0.00018 -0.00087 0.00335 0.00248 3.13195 D7 3.13007 0.00010 0.00219 0.00397 0.00616 3.13624 D8 1.06015 0.00012 0.00360 0.00286 0.00646 1.06661 D9 -1.05317 -0.00020 -0.00060 0.00273 0.00213 -1.05104 D10 1.04978 -0.00007 -0.00068 -0.00027 -0.00095 1.04884 D11 3.14158 0.00000 0.00001 0.00004 0.00005 -3.14155 D12 -1.04979 0.00007 0.00069 0.00038 0.00107 -1.04871 D13 3.13984 -0.00008 -0.00064 -0.00050 -0.00114 3.13870 D14 -1.05155 -0.00001 0.00004 -0.00019 -0.00014 -1.05169 D15 1.04027 0.00005 0.00072 0.00016 0.00088 1.04115 D16 -1.04029 -0.00005 -0.00069 -0.00007 -0.00076 -1.04105 D17 1.05151 0.00001 -0.00001 0.00025 0.00024 1.05174 D18 -3.13986 0.00008 0.00067 0.00059 0.00126 -3.13860 D19 3.11324 -0.00042 0.00081 -0.00679 -0.00599 3.10725 D20 1.02600 -0.00028 0.00250 -0.00665 -0.00417 1.02183 D21 -1.06130 -0.00014 0.00420 -0.00653 -0.00236 -1.06365 D22 1.06082 0.00014 -0.00415 0.00638 0.00225 1.06307 D23 -1.02642 0.00028 -0.00246 0.00652 0.00407 -1.02235 D24 -3.11372 0.00042 -0.00076 0.00664 0.00589 -3.10783 D25 -1.05458 -0.00014 -0.00168 -0.00017 -0.00184 -1.05643 D26 3.14137 0.00000 0.00001 -0.00004 -0.00003 3.14134 D27 1.05407 0.00014 0.00171 0.00008 0.00179 1.05586 D28 1.05312 0.00020 0.00056 -0.00262 -0.00206 1.05106 D29 -3.13016 -0.00010 -0.00222 -0.00386 -0.00608 -3.13624 D30 -1.06021 -0.00012 -0.00363 -0.00274 -0.00637 -1.06658 D31 -3.12958 0.00018 0.00082 -0.00320 -0.00239 -3.13196 D32 -1.02966 -0.00011 -0.00197 -0.00444 -0.00641 -1.03608 D33 1.04028 -0.00013 -0.00338 -0.00332 -0.00670 1.03358 D34 -1.04052 0.00018 0.00053 -0.00284 -0.00231 -1.04283 D35 1.05939 -0.00012 -0.00226 -0.00408 -0.00633 1.05306 D36 3.12934 -0.00014 -0.00367 -0.00295 -0.00662 3.12272 Item Value Threshold Converged? Maximum Force 0.003193 0.000015 NO RMS Force 0.000497 0.000010 NO Maximum Displacement 0.017751 0.000060 NO RMS Displacement 0.004890 0.000040 NO Predicted change in Energy=-3.520075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232982 0.434522 1.245673 2 1 0 1.321831 0.434892 1.202901 3 1 0 -0.142960 1.458090 1.237694 4 1 0 -0.109505 -0.086960 2.139074 5 6 0 0.172815 0.431582 -1.224527 6 1 0 1.262437 0.437473 -1.235046 7 1 0 -0.205218 -0.096024 -2.100658 8 1 0 -0.204989 1.454225 -1.205774 9 6 0 -1.815076 -0.289947 0.025871 10 1 0 -2.150261 -0.788176 -0.888242 11 1 0 -2.150026 0.750886 0.000692 12 6 0 0.232739 -1.708924 0.008480 13 1 0 -0.109796 -2.221575 0.906952 14 1 0 -0.143365 -2.213968 -0.881773 15 1 0 1.321597 -1.672277 -0.013313 16 7 0 -0.290252 -0.288051 0.022262 17 6 0 -2.354966 -0.968356 1.200570 18 7 0 -2.763727 -1.511057 2.140279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089689 0.000000 3 H 1.090454 1.787109 0.000000 4 H 1.089682 1.788148 1.789074 0.000000 5 C 2.470935 2.685639 2.686254 3.415026 0.000000 6 H 2.685843 2.438672 3.021794 3.679938 1.089688 7 H 3.416348 3.677942 3.682898 4.240822 1.090359 8 H 2.690949 3.028520 2.444258 3.684071 1.090361 9 C 2.491449 3.427970 2.705572 2.723197 2.456789 10 H 3.424680 4.233698 3.687081 3.717664 2.645294 11 H 2.707175 3.687676 2.461427 3.072196 2.645508 12 C 2.474875 2.684904 3.417908 2.699506 2.470964 13 H 2.699458 3.032153 3.694648 2.464691 3.415013 14 H 3.417918 3.675476 4.239829 3.694703 2.686333 15 H 2.684907 2.432969 3.675479 3.032169 2.685696 16 N 1.514140 2.124939 2.132599 2.134010 1.512213 17 C 2.944075 3.935473 3.283594 2.588386 3.772347 18 N 3.683187 4.621383 4.061885 3.012133 4.870220 6 7 8 9 10 6 H 0.000000 7 H 1.785473 0.000000 8 H 1.785491 1.789998 0.000000 9 C 3.404429 2.674205 2.674222 0.000000 10 H 3.642663 2.394205 2.985511 1.093701 0.000000 11 H 3.642826 2.985835 2.394456 1.093690 1.777334 12 C 2.685824 2.691043 3.416362 2.491455 2.707503 13 H 3.679906 3.684126 4.240776 2.723137 3.072596 14 H 3.021791 2.444420 3.682990 2.705604 2.461819 15 H 2.438684 3.028654 3.677967 3.427986 3.687944 16 N 2.125571 2.133283 2.133277 1.524830 2.130440 17 C 4.581941 4.034908 4.035070 1.460013 2.106538 18 N 5.603533 5.151100 5.151321 2.619498 3.173457 11 12 13 14 15 11 H 0.000000 12 C 3.424660 0.000000 13 H 3.717441 1.089676 0.000000 14 H 3.687247 1.090446 1.789056 0.000000 15 H 4.233684 1.089692 1.788155 1.787111 0.000000 16 N 2.130403 1.514130 2.133952 2.132607 2.124948 17 C 2.106537 2.943762 2.587964 3.283120 3.935242 18 N 3.173459 3.682734 3.011525 4.061180 4.621019 16 17 18 16 N 0.000000 17 C 2.472704 0.000000 18 N 3.478479 1.159596 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): 4.4777594 1.7547532 1.7381764 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8746525670 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393758435 A.U. after 9 cycles Convg = 0.2386D-08 -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 6 -0.000161598 -0.000089791 -0.000062218 2 1 0.000012850 -0.000004625 0.000027870 3 1 0.000016597 0.000008970 0.000021184 4 1 0.000024971 0.000048734 0.000035575 5 6 -0.000237384 -0.000116924 0.000201716 6 1 -0.000018488 -0.000007599 0.000012834 7 1 0.000034503 0.000029122 -0.000046632 8 1 0.000034434 0.000025843 -0.000048218 9 6 -0.000637637 0.000150243 -0.000259452 10 1 -0.000016834 0.000030032 0.000086064 11 1 -0.000016943 -0.000088859 0.000016372 12 6 -0.000160489 0.000098385 0.000046018 13 1 0.000023945 -0.000054946 -0.000024248 14 1 0.000016128 -0.000022614 0.000003153 15 1 0.000012489 -0.000020755 0.000017371 16 7 0.000860486 0.000010273 -0.000020469 17 6 0.000189587 0.000021382 -0.000036859 18 7 0.000023383 -0.000016872 0.000029939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860486 RMS 0.000166728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000485667 RMS 0.000088778 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.46D-05 DEPred=-3.52D-05 R= 9.84D-01 SS= 1.41D+00 RLast= 2.96D-02 DXNew= 8.4853D-01 8.8791D-02 Trust test= 9.84D-01 RLast= 2.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00243 0.00249 0.04763 Eigenvalues --- 0.04783 0.04867 0.04910 0.05195 0.05514 Eigenvalues --- 0.05736 0.05827 0.05837 0.05879 0.05903 Eigenvalues --- 0.05911 0.05953 0.14261 0.14580 0.15782 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16180 0.16364 Eigenvalues --- 0.23067 0.28807 0.31377 0.31395 0.31558 Eigenvalues --- 0.34578 0.34785 0.34785 0.34788 0.34788 Eigenvalues --- 0.34789 0.34789 0.34791 0.34791 0.34792 Eigenvalues --- 0.34933 0.36742 1.27790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.45253914D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98717 0.01262 0.00022 Iteration 1 RMS(Cart)= 0.00198759 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000279 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 (DIIS) (GDIIS) (Total) R1 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R2 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R3 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R4 2.86131 -0.00004 -0.00001 -0.00007 -0.00007 2.86124 R5 2.05921 -0.00002 0.00000 -0.00003 -0.00003 2.05918 R6 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R7 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R8 2.85767 -0.00019 0.00003 -0.00078 -0.00075 2.85692 R9 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06662 R10 2.06677 -0.00008 -0.00001 -0.00017 -0.00017 2.06660 R11 2.88151 0.00046 -0.00008 0.00202 0.00193 2.88344 R12 2.75903 -0.00009 -0.00010 0.00004 -0.00006 2.75896 R13 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 R15 2.05922 0.00001 0.00000 0.00004 0.00004 2.05926 R16 2.86129 -0.00004 -0.00001 -0.00007 -0.00008 2.86121 R17 2.19132 0.00002 0.00000 0.00002 0.00002 2.19134 A1 1.92185 -0.00002 0.00001 -0.00023 -0.00022 1.92163 A2 1.92453 -0.00005 0.00001 -0.00033 -0.00032 1.92421 A3 1.88993 0.00001 -0.00002 0.00017 0.00015 1.89008 A4 1.92501 -0.00005 0.00000 -0.00027 -0.00027 1.92474 A5 1.89958 0.00002 0.00000 0.00014 0.00014 1.89973 A6 1.90229 0.00009 0.00000 0.00054 0.00054 1.90284 A7 1.91936 -0.00003 -0.00001 -0.00024 -0.00025 1.91910 A8 1.91938 -0.00003 -0.00001 -0.00024 -0.00025 1.91913 A9 1.89308 -0.00006 0.00001 -0.00054 -0.00053 1.89255 A10 1.92572 -0.00006 -0.00002 0.00000 -0.00001 1.92571 A11 1.90292 0.00009 0.00001 0.00052 0.00053 1.90345 A12 1.90291 0.00009 0.00001 0.00051 0.00052 1.90343 A13 1.89698 -0.00004 0.00008 -0.00020 -0.00012 1.89686 A14 1.88079 0.00014 0.00002 0.00067 0.00068 1.88147 A15 1.92566 0.00012 -0.00004 0.00048 0.00044 1.92610 A16 1.88075 0.00014 0.00002 0.00066 0.00068 1.88144 A17 1.92568 0.00012 -0.00004 0.00048 0.00043 1.92611 A18 1.95224 -0.00049 -0.00003 -0.00204 -0.00207 1.95018 A19 1.92500 -0.00005 0.00000 -0.00027 -0.00027 1.92473 A20 1.92454 -0.00005 0.00001 -0.00032 -0.00031 1.92423 A21 1.90223 0.00009 0.00000 0.00053 0.00054 1.90277 A22 1.92186 -0.00002 0.00001 -0.00023 -0.00022 1.92164 A23 1.89962 0.00002 0.00000 0.00014 0.00014 1.89976 A24 1.88995 0.00001 -0.00002 0.00016 0.00014 1.89009 A25 1.91055 0.00002 0.00003 0.00037 0.00040 1.91095 A26 1.92223 -0.00003 -0.00002 -0.00045 -0.00047 1.92176 A27 1.91327 0.00002 -0.00001 0.00030 0.00029 1.91357 A28 1.88469 0.00000 0.00000 -0.00014 -0.00014 1.88454 A29 1.91059 0.00002 0.00003 0.00036 0.00039 1.91099 A30 1.92225 -0.00003 -0.00002 -0.00044 -0.00046 1.92178 A31 3.12538 -0.00006 0.00003 -0.00151 -0.00148 3.12389 A32 3.15071 0.00003 -0.00001 0.00081 0.00080 3.15151 D1 -1.05306 -0.00002 -0.00008 -0.00263 -0.00271 -1.05577 D2 -3.12268 -0.00002 -0.00008 -0.00241 -0.00249 -3.12517 D3 1.04286 0.00003 -0.00003 -0.00177 -0.00180 1.04106 D4 1.03604 -0.00003 -0.00008 -0.00272 -0.00281 1.03323 D5 -1.03358 -0.00002 -0.00008 -0.00250 -0.00259 -1.03617 D6 3.13195 0.00002 -0.00003 -0.00187 -0.00190 3.13006 D7 3.13624 -0.00002 -0.00008 -0.00265 -0.00272 3.13351 D8 1.06661 -0.00002 -0.00008 -0.00243 -0.00250 1.06411 D9 -1.05104 0.00003 -0.00003 -0.00179 -0.00182 -1.05285 D10 1.04884 0.00003 0.00001 0.00043 0.00044 1.04928 D11 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D12 -1.04871 -0.00003 -0.00001 -0.00039 -0.00041 -1.04912 D13 3.13870 0.00001 0.00001 0.00012 0.00013 3.13883 D14 -1.05169 -0.00002 0.00000 -0.00030 -0.00030 -1.05199 D15 1.04115 -0.00004 -0.00001 -0.00071 -0.00072 1.04043 D16 -1.04105 0.00004 0.00001 0.00074 0.00075 -1.04030 D17 1.05174 0.00002 0.00000 0.00032 0.00032 1.05207 D18 -3.13860 -0.00001 -0.00002 -0.00008 -0.00010 -3.13870 D19 3.10725 0.00006 0.00008 0.00042 0.00050 3.10775 D20 1.02183 0.00005 0.00006 0.00032 0.00038 1.02221 D21 -1.06365 0.00004 0.00004 0.00022 0.00026 -1.06340 D22 1.06307 -0.00004 -0.00003 -0.00004 -0.00007 1.06300 D23 -1.02235 -0.00005 -0.00006 -0.00014 -0.00019 -1.02254 D24 -3.10783 -0.00006 -0.00008 -0.00024 -0.00031 -3.10814 D25 -1.05643 0.00001 0.00002 0.00019 0.00021 -1.05621 D26 3.14134 0.00000 0.00000 0.00009 0.00010 3.14143 D27 1.05586 -0.00001 -0.00002 0.00000 -0.00002 1.05583 D28 1.05106 -0.00003 0.00003 0.00179 0.00182 1.05287 D29 -3.13624 0.00002 0.00008 0.00265 0.00273 -3.13352 D30 -1.06658 0.00002 0.00008 0.00243 0.00251 -1.06407 D31 -3.13196 -0.00002 0.00003 0.00187 0.00190 -3.13007 D32 -1.03608 0.00003 0.00008 0.00273 0.00281 -1.03327 D33 1.03358 0.00002 0.00008 0.00251 0.00259 1.03617 D34 -1.04283 -0.00003 0.00003 0.00177 0.00180 -1.04103 D35 1.05306 0.00002 0.00008 0.00263 0.00271 1.05577 D36 3.12272 0.00002 0.00008 0.00241 0.00249 3.12521 Item Value Threshold Converged? Maximum Force 0.000486 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.010741 0.000060 NO RMS Displacement 0.001988 0.000040 NO Predicted change in Energy=-1.752686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232356 0.434634 1.245631 2 1 0 1.321301 0.433063 1.204874 3 1 0 -0.141542 1.458943 1.236349 4 1 0 -0.112353 -0.085166 2.139145 5 6 0 0.172852 0.431630 -1.224575 6 1 0 1.262461 0.437236 -1.234599 7 1 0 -0.204670 -0.095756 -2.101077 8 1 0 -0.204442 1.454483 -1.206145 9 6 0 -1.815933 -0.289649 0.025291 10 1 0 -2.151713 -0.788037 -0.888405 11 1 0 -2.151498 0.750893 0.000301 12 6 0 0.232150 -1.708954 0.008297 13 1 0 -0.112608 -2.222585 0.905346 14 1 0 -0.141882 -2.213214 -0.883273 15 1 0 1.321103 -1.673039 -0.010792 16 7 0 -0.290085 -0.287844 0.021871 17 6 0 -2.353196 -0.968479 1.200911 18 7 0 -2.758043 -1.511803 2.141969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089709 0.000000 3 H 1.090455 1.786988 0.000000 4 H 1.089672 1.787956 1.788901 0.000000 5 C 2.470924 2.687222 2.685211 3.415119 0.000000 6 H 2.685640 2.440186 3.020048 3.680376 1.089670 7 H 3.416542 3.679342 3.682321 4.241241 1.090374 8 H 2.691113 3.030545 2.443307 3.683743 1.090376 9 C 2.491847 3.428697 2.706995 2.722569 2.457168 10 H 3.425320 4.234941 3.688399 3.717402 2.646545 11 H 2.708066 3.689491 2.463549 3.071118 2.646668 12 C 2.475069 2.684452 3.418088 2.701089 2.470949 13 H 2.701038 3.032865 3.696490 2.467958 3.415100 14 H 3.418097 3.674785 4.239992 3.696549 2.685283 15 H 2.684447 2.431771 3.674779 3.032881 2.687263 16 N 1.514102 2.125033 2.132670 2.134365 1.511814 17 C 2.942075 3.932717 3.284060 2.584938 3.771500 18 N 3.678930 4.615376 4.060980 3.005824 4.868336 6 7 8 9 10 6 H 0.000000 7 H 1.785313 0.000000 8 H 1.785332 1.790013 0.000000 9 C 3.404731 2.674921 2.674945 0.000000 10 H 3.643862 2.395997 2.986925 1.093608 0.000000 11 H 3.643964 2.987096 2.396158 1.093598 1.777105 12 C 2.685603 2.691222 3.416550 2.491858 2.708313 13 H 3.680330 3.683810 4.241186 2.722509 3.071387 14 H 3.020016 2.443484 3.682413 2.707034 2.463853 15 H 2.440165 3.030693 3.679342 3.428711 3.689699 16 N 2.124820 2.133332 2.133322 1.525853 2.131773 17 C 4.580472 4.034964 4.035072 1.459981 2.106750 18 N 5.600395 5.150567 5.150689 2.619458 3.174057 11 12 13 14 15 11 H 0.000000 12 C 3.425301 0.000000 13 H 3.717223 1.089666 0.000000 14 H 3.688521 1.090447 1.788884 0.000000 15 H 4.234917 1.089712 1.787970 1.786991 0.000000 16 N 2.131735 1.514090 2.134303 2.132675 2.125032 17 C 2.106748 2.941878 2.584642 3.283763 3.932569 18 N 3.174024 3.678679 3.005458 4.060587 4.615172 16 17 18 16 N 0.000000 17 C 2.471806 0.000000 18 N 3.476163 1.159608 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): 4.4763801 1.7563266 1.7396467 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9011797336 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760295 A.U. after 8 cycles Convg = 0.4656D-08 -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 6 -0.000073643 -0.000024425 -0.000038412 2 1 0.000008429 -0.000005861 -0.000012067 3 1 -0.000003712 0.000003708 -0.000003047 4 1 0.000012721 -0.000005802 -0.000001375 5 6 -0.000045203 -0.000063490 0.000110098 6 1 0.000016186 0.000019728 -0.000034394 7 1 0.000008763 0.000011376 -0.000011018 8 1 0.000009085 0.000003924 -0.000015573 9 6 -0.000281086 0.000022833 -0.000042002 10 1 0.000054452 -0.000026297 0.000033247 11 1 0.000054174 -0.000015645 0.000039881 12 6 -0.000074168 0.000045677 0.000002323 13 1 0.000012298 0.000003709 0.000004898 14 1 -0.000003976 0.000000763 -0.000004777 15 1 0.000008144 0.000012893 -0.000000593 16 7 0.000267156 0.000001137 -0.000001609 17 6 0.000035420 0.000016192 -0.000023347 18 7 -0.000005040 -0.000000421 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281086 RMS 0.000061014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142306 RMS 0.000026650 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.86D-06 DEPred=-1.75D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3128D-02 Trust test= 1.06D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00243 0.00269 0.04672 Eigenvalues --- 0.04845 0.04871 0.04912 0.05206 0.05525 Eigenvalues --- 0.05769 0.05821 0.05823 0.05881 0.05901 Eigenvalues --- 0.05909 0.05934 0.14261 0.14371 0.14838 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16108 0.17048 Eigenvalues --- 0.21215 0.28275 0.31341 0.31395 0.31796 Eigenvalues --- 0.34403 0.34783 0.34786 0.34787 0.34789 Eigenvalues --- 0.34789 0.34791 0.34791 0.34792 0.34822 Eigenvalues --- 0.34878 0.36741 1.27792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.44405285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06681 -0.05271 -0.00802 -0.00608 Iteration 1 RMS(Cart)= 0.00056924 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R2 2.06066 0.00000 0.00000 0.00002 0.00001 2.06068 R3 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R4 2.86124 -0.00008 -0.00001 -0.00026 -0.00027 2.86097 R5 2.05918 0.00002 0.00000 0.00005 0.00005 2.05923 R6 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R7 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R8 2.85692 -0.00006 -0.00006 -0.00025 -0.00031 2.85660 R9 2.06662 -0.00003 0.00002 -0.00012 -0.00010 2.06652 R10 2.06660 -0.00003 0.00002 -0.00012 -0.00010 2.06650 R11 2.88344 0.00014 0.00022 0.00060 0.00082 2.88426 R12 2.75896 -0.00004 -0.00005 -0.00008 -0.00013 2.75883 R13 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R14 2.06065 0.00000 0.00000 0.00002 0.00001 2.06066 R15 2.05926 0.00001 0.00000 0.00003 0.00003 2.05929 R16 2.86121 -0.00008 -0.00001 -0.00026 -0.00027 2.86094 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92163 0.00001 -0.00001 0.00001 0.00000 1.92163 A2 1.92421 0.00000 -0.00001 -0.00006 -0.00007 1.92414 A3 1.89008 -0.00002 0.00002 -0.00016 -0.00014 1.88995 A4 1.92474 0.00000 -0.00001 0.00008 0.00007 1.92481 A5 1.89973 0.00000 0.00000 0.00003 0.00003 1.89976 A6 1.90284 0.00001 0.00000 0.00010 0.00011 1.90294 A7 1.91910 -0.00003 -0.00002 -0.00019 -0.00020 1.91890 A8 1.91913 -0.00003 -0.00001 -0.00019 -0.00020 1.91893 A9 1.89255 0.00005 -0.00003 0.00032 0.00029 1.89284 A10 1.92571 -0.00002 0.00002 -0.00016 -0.00014 1.92557 A11 1.90345 0.00001 0.00002 0.00011 0.00013 1.90358 A12 1.90343 0.00001 0.00002 0.00012 0.00013 1.90357 A13 1.89686 0.00007 -0.00015 0.00066 0.00051 1.89737 A14 1.88147 -0.00005 -0.00006 -0.00024 -0.00030 1.88118 A15 1.92610 0.00002 0.00019 0.00000 0.00019 1.92629 A16 1.88144 -0.00005 -0.00006 -0.00023 -0.00029 1.88115 A17 1.92611 0.00002 0.00019 0.00001 0.00020 1.92631 A18 1.95018 -0.00001 -0.00013 -0.00019 -0.00032 1.94986 A19 1.92473 0.00000 -0.00001 0.00008 0.00007 1.92480 A20 1.92423 0.00000 -0.00001 -0.00006 -0.00007 1.92416 A21 1.90277 0.00001 0.00000 0.00010 0.00010 1.90288 A22 1.92164 0.00001 -0.00001 0.00001 0.00000 1.92164 A23 1.89976 0.00000 0.00000 0.00003 0.00003 1.89978 A24 1.89009 -0.00002 0.00002 -0.00016 -0.00014 1.88996 A25 1.91095 0.00000 0.00005 0.00006 0.00011 1.91106 A26 1.92176 -0.00001 -0.00007 -0.00008 -0.00015 1.92161 A27 1.91357 0.00001 0.00001 0.00015 0.00016 1.91373 A28 1.88454 0.00000 0.00003 -0.00011 -0.00008 1.88446 A29 1.91099 0.00000 0.00005 0.00007 0.00012 1.91110 A30 1.92178 -0.00001 -0.00007 -0.00009 -0.00016 1.92162 A31 3.12389 0.00001 -0.00009 0.00016 0.00007 3.12396 A32 3.15151 0.00000 0.00005 0.00000 0.00005 3.15156 D1 -1.05577 0.00000 -0.00016 0.00118 0.00101 -1.05475 D2 -3.12517 0.00000 -0.00019 0.00132 0.00113 -3.12404 D3 1.04106 0.00001 -0.00007 0.00139 0.00132 1.04238 D4 1.03323 0.00000 -0.00016 0.00111 0.00095 1.03419 D5 -1.03617 0.00000 -0.00019 0.00126 0.00107 -1.03510 D6 3.13006 0.00000 -0.00006 0.00133 0.00126 3.13132 D7 3.13351 0.00000 -0.00017 0.00129 0.00112 3.13463 D8 1.06411 0.00001 -0.00019 0.00143 0.00124 1.06535 D9 -1.05285 0.00001 -0.00007 0.00150 0.00143 -1.05142 D10 1.04928 0.00001 0.00004 0.00015 0.00019 1.04946 D11 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D12 -1.04912 -0.00001 -0.00003 -0.00012 -0.00015 -1.04927 D13 3.13883 0.00001 0.00001 0.00018 0.00019 3.13902 D14 -1.05199 0.00000 -0.00002 0.00005 0.00003 -1.05196 D15 1.04043 0.00000 -0.00006 -0.00009 -0.00015 1.04028 D16 -1.04030 0.00000 0.00006 0.00012 0.00018 -1.04012 D17 1.05207 0.00000 0.00003 0.00000 0.00002 1.05209 D18 -3.13870 -0.00001 -0.00001 -0.00014 -0.00015 -3.13885 D19 3.10775 0.00001 -0.00008 0.00011 0.00003 3.10778 D20 1.02221 0.00001 -0.00012 0.00015 0.00003 1.02224 D21 -1.06340 0.00001 -0.00015 0.00019 0.00004 -1.06336 D22 1.06300 -0.00001 0.00016 -0.00042 -0.00026 1.06274 D23 -1.02254 -0.00001 0.00013 -0.00039 -0.00026 -1.02280 D24 -3.10814 -0.00001 0.00009 -0.00035 -0.00026 -3.10840 D25 -1.05621 0.00000 0.00004 -0.00016 -0.00012 -1.05633 D26 3.14143 0.00000 0.00001 -0.00013 -0.00012 3.14131 D27 1.05583 0.00000 -0.00003 -0.00009 -0.00012 1.05571 D28 1.05287 -0.00001 0.00007 -0.00145 -0.00138 1.05150 D29 -3.13352 0.00000 0.00017 -0.00124 -0.00107 -3.13459 D30 -1.06407 -0.00001 0.00020 -0.00139 -0.00119 -1.06527 D31 -3.13007 0.00000 0.00007 -0.00128 -0.00121 -3.13128 D32 -1.03327 0.00000 0.00016 -0.00107 -0.00091 -1.03418 D33 1.03617 0.00000 0.00019 -0.00122 -0.00103 1.03514 D34 -1.04103 -0.00001 0.00007 -0.00134 -0.00127 -1.04230 D35 1.05577 0.00000 0.00017 -0.00113 -0.00097 1.05480 D36 3.12521 0.00000 0.00019 -0.00128 -0.00109 3.12412 Item Value Threshold Converged? Maximum Force 0.000142 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.002034 0.000060 NO RMS Displacement 0.000569 0.000040 NO Predicted change in Energy=-2.072288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232193 0.434604 1.245647 2 1 0 1.321139 0.433957 1.204442 3 1 0 -0.142571 1.458608 1.236842 4 1 0 -0.111639 -0.085815 2.139133 5 6 0 0.173087 0.431506 -1.224412 6 1 0 1.262721 0.437198 -1.234666 7 1 0 -0.204374 -0.095776 -2.101005 8 1 0 -0.204080 1.454411 -1.206147 9 6 0 -1.816183 -0.289508 0.025126 10 1 0 -2.151569 -0.787945 -0.888622 11 1 0 -2.151339 0.751113 0.000337 12 6 0 0.231935 -1.708938 0.008421 13 1 0 -0.111991 -2.222186 0.906003 14 1 0 -0.142959 -2.213480 -0.882637 15 1 0 1.320891 -1.673141 -0.011664 16 7 0 -0.289901 -0.287833 0.021893 17 6 0 -2.353195 -0.968452 1.200708 18 7 0 -2.757907 -1.511967 2.141717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.090463 1.787010 0.000000 4 H 1.089666 1.787921 1.788945 0.000000 5 C 2.470768 2.686515 2.685581 3.414985 0.000000 6 H 2.685879 2.439810 3.021005 3.680343 1.089697 7 H 3.416427 3.678830 3.682547 4.241164 1.090376 8 H 2.691028 3.029614 2.443767 3.683984 1.090377 9 C 2.491957 3.428845 2.706500 2.723230 2.457315 10 H 3.425207 4.234815 3.687908 3.717740 2.646477 11 H 2.707803 3.688978 2.462649 3.071688 2.646717 12 C 2.474974 2.684926 3.417984 2.700464 2.470797 13 H 2.700436 3.032824 3.695759 2.466717 3.414969 14 H 3.417993 3.675378 4.239860 3.695812 2.685636 15 H 2.684899 2.432854 3.675369 3.032767 2.686588 16 N 1.513958 2.124818 2.132572 2.134313 1.511649 17 C 2.941907 3.932874 3.283106 2.585394 3.771364 18 N 3.678691 4.615595 4.059937 3.006102 4.868124 6 7 8 9 10 6 H 0.000000 7 H 1.785209 0.000000 8 H 1.785228 1.789930 0.000000 9 C 3.405117 2.675051 2.675100 0.000000 10 H 3.643912 2.395943 2.986920 1.093553 0.000000 11 H 3.644115 2.987228 2.396257 1.093543 1.777342 12 C 2.685829 2.691159 3.416439 2.491957 2.708137 13 H 3.680301 3.684054 4.241111 2.723134 3.072069 14 H 3.020919 2.443944 3.682637 2.706544 2.463067 15 H 2.439805 3.029829 3.678846 3.428853 3.689256 16 N 2.124910 2.133283 2.133275 1.526287 2.131891 17 C 4.580583 4.034887 4.035086 1.459911 2.106783 18 N 5.600415 5.150419 5.150691 2.619390 3.174083 11 12 13 14 15 11 H 0.000000 12 C 3.425188 0.000000 13 H 3.717483 1.089662 0.000000 14 H 3.688095 1.090455 1.788929 0.000000 15 H 4.234800 1.089729 1.787935 1.787013 0.000000 16 N 2.131860 1.513946 2.134250 2.132576 2.124819 17 C 2.106785 2.941559 2.584898 3.282616 3.932600 18 N 3.174108 3.678166 3.005374 4.059161 4.615151 16 17 18 16 N 0.000000 17 C 2.471848 0.000000 18 N 3.476091 1.159610 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): 4.4765924 1.7564677 1.7397750 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9066297153 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760519 A.U. after 6 cycles Convg = 0.9270D-08 -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 6 -0.000011045 -0.000006925 -0.000018902 2 1 0.000004190 0.000000611 0.000002926 3 1 0.000005046 0.000000394 0.000000138 4 1 -0.000001179 -0.000000168 -0.000001701 5 6 -0.000011769 -0.000014588 0.000025333 6 1 0.000003292 0.000004291 -0.000007396 7 1 -0.000000831 0.000001514 -0.000005009 8 1 -0.000001076 0.000003565 -0.000003878 9 6 -0.000052449 0.000008938 -0.000011843 10 1 0.000018115 -0.000018705 0.000011544 11 1 0.000018992 -0.000000332 0.000020811 12 6 -0.000009624 0.000019213 -0.000003319 13 1 -0.000000707 0.000001635 -0.000001483 14 1 0.000004667 -0.000000520 -0.000000187 15 1 0.000004008 -0.000002899 0.000000535 16 7 0.000037326 -0.000001312 0.000001947 17 6 -0.000006295 0.000001438 -0.000005851 18 7 -0.000000661 0.000003849 -0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052449 RMS 0.000012414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030999 RMS 0.000007992 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.24D-07 DEPred=-2.07D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00243 0.00309 0.04559 Eigenvalues --- 0.04867 0.04877 0.04914 0.05227 0.05529 Eigenvalues --- 0.05615 0.05810 0.05822 0.05879 0.05898 Eigenvalues --- 0.05902 0.05913 0.12155 0.14266 0.14640 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16213 0.16808 Eigenvalues --- 0.22888 0.27185 0.31196 0.31395 0.31704 Eigenvalues --- 0.34349 0.34748 0.34786 0.34787 0.34789 Eigenvalues --- 0.34789 0.34791 0.34791 0.34792 0.34817 Eigenvalues --- 0.34890 0.36725 1.27802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.41343498D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09803 -0.08794 -0.01355 0.00280 0.00067 Iteration 1 RMS(Cart)= 0.00027957 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R2 2.06068 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86097 -0.00002 -0.00003 -0.00006 -0.00009 2.86088 R5 2.05923 0.00000 0.00000 0.00001 0.00002 2.05925 R6 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R7 2.06051 0.00000 0.00000 0.00001 0.00001 2.06053 R8 2.85660 -0.00001 -0.00003 -0.00006 -0.00010 2.85650 R9 2.06652 -0.00001 -0.00002 -0.00002 -0.00003 2.06648 R10 2.06650 -0.00001 -0.00002 -0.00002 -0.00003 2.06646 R11 2.88426 0.00002 0.00008 0.00014 0.00021 2.88448 R12 2.75883 -0.00001 -0.00002 -0.00001 -0.00003 2.75880 R13 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05916 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05929 0.00000 0.00000 0.00001 0.00002 2.05931 R16 2.86094 -0.00002 -0.00003 -0.00006 -0.00009 2.86085 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A2 1.92414 0.00000 -0.00001 -0.00001 -0.00002 1.92411 A3 1.88995 0.00000 -0.00002 0.00004 0.00002 1.88996 A4 1.92481 0.00000 0.00000 0.00000 0.00001 1.92482 A5 1.89976 0.00000 0.00001 0.00003 0.00003 1.89979 A6 1.90294 0.00000 0.00002 -0.00003 -0.00001 1.90294 A7 1.91890 -0.00001 -0.00002 -0.00003 -0.00005 1.91885 A8 1.91893 -0.00001 -0.00002 -0.00003 -0.00005 1.91887 A9 1.89284 0.00001 0.00002 0.00008 0.00011 1.89295 A10 1.92557 0.00000 -0.00002 -0.00004 -0.00006 1.92551 A11 1.90358 0.00000 0.00002 0.00001 0.00003 1.90362 A12 1.90357 0.00000 0.00002 0.00001 0.00003 1.90360 A13 1.89737 0.00003 0.00008 0.00024 0.00032 1.89769 A14 1.88118 -0.00002 -0.00001 -0.00016 -0.00016 1.88101 A15 1.92629 -0.00001 0.00000 -0.00001 -0.00001 1.92628 A16 1.88115 -0.00003 -0.00001 -0.00017 -0.00018 1.88097 A17 1.92631 -0.00001 0.00000 -0.00002 -0.00002 1.92629 A18 1.94986 0.00003 -0.00006 0.00011 0.00006 1.94992 A19 1.92480 0.00000 0.00000 0.00000 0.00001 1.92481 A20 1.92416 0.00000 -0.00001 -0.00001 -0.00002 1.92414 A21 1.90288 0.00000 0.00002 -0.00002 0.00000 1.90288 A22 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92161 A23 1.89978 0.00000 0.00000 0.00003 0.00003 1.89982 A24 1.88996 0.00000 -0.00002 0.00003 0.00002 1.88998 A25 1.91106 0.00000 0.00002 0.00001 0.00002 1.91108 A26 1.92161 0.00000 -0.00002 0.00001 -0.00001 1.92161 A27 1.91373 0.00000 0.00002 0.00002 0.00004 1.91377 A28 1.88446 -0.00001 -0.00001 -0.00008 -0.00009 1.88437 A29 1.91110 0.00000 0.00002 0.00000 0.00002 1.91112 A30 1.92162 0.00000 -0.00002 0.00003 0.00001 1.92164 A31 3.12396 0.00000 0.00000 0.00007 0.00006 3.12403 A32 3.15156 -0.00001 0.00001 -0.00011 -0.00010 3.15146 D1 -1.05475 0.00000 0.00006 -0.00063 -0.00058 -1.05533 D2 -3.12404 0.00000 0.00008 -0.00055 -0.00047 -3.12451 D3 1.04238 0.00000 0.00010 -0.00061 -0.00051 1.04187 D4 1.03419 0.00000 0.00005 -0.00063 -0.00058 1.03361 D5 -1.03510 0.00000 0.00007 -0.00055 -0.00048 -1.03558 D6 3.13132 0.00000 0.00009 -0.00061 -0.00052 3.13080 D7 3.13463 0.00000 0.00007 -0.00062 -0.00055 3.13408 D8 1.06535 0.00000 0.00009 -0.00054 -0.00045 1.06490 D9 -1.05142 0.00000 0.00011 -0.00060 -0.00049 -1.05191 D10 1.04946 0.00000 0.00002 -0.00002 0.00001 1.04947 D11 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D12 -1.04927 0.00000 -0.00002 -0.00005 -0.00007 -1.04934 D13 3.13902 0.00000 0.00002 0.00000 0.00003 3.13904 D14 -1.05196 0.00000 0.00000 -0.00002 -0.00002 -1.05199 D15 1.04028 0.00000 -0.00002 -0.00003 -0.00005 1.04023 D16 -1.04012 0.00000 0.00003 -0.00004 -0.00001 -1.04013 D17 1.05209 0.00000 0.00000 -0.00006 -0.00006 1.05203 D18 -3.13885 0.00000 -0.00002 -0.00007 -0.00009 -3.13894 D19 3.10778 0.00000 0.00003 0.00022 0.00025 3.10803 D20 1.02224 0.00000 0.00003 0.00025 0.00028 1.02252 D21 -1.06336 0.00000 0.00003 0.00028 0.00030 -1.06306 D22 1.06274 0.00000 -0.00005 0.00011 0.00006 1.06279 D23 -1.02280 0.00000 -0.00005 0.00014 0.00009 -1.02271 D24 -3.10840 0.00000 -0.00005 0.00016 0.00011 -3.10829 D25 -1.05633 0.00000 -0.00001 0.00017 0.00016 -1.05617 D26 3.14131 0.00000 -0.00001 0.00020 0.00019 3.14150 D27 1.05571 0.00000 -0.00001 0.00022 0.00021 1.05592 D28 1.05150 0.00000 -0.00011 0.00053 0.00043 1.05192 D29 -3.13459 0.00000 -0.00006 0.00056 0.00049 -3.13409 D30 -1.06527 0.00000 -0.00008 0.00048 0.00040 -1.06487 D31 -3.13128 0.00000 -0.00009 0.00054 0.00045 -3.13083 D32 -1.03418 0.00000 -0.00005 0.00057 0.00052 -1.03366 D33 1.03514 0.00000 -0.00006 0.00049 0.00043 1.03557 D34 -1.04230 0.00000 -0.00010 0.00054 0.00044 -1.04186 D35 1.05480 0.00000 -0.00005 0.00056 0.00051 1.05531 D36 3.12412 0.00000 -0.00007 0.00049 0.00042 3.12454 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000915 0.000060 NO RMS Displacement 0.000280 0.000040 NO Predicted change in Energy=-2.535367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232228 0.434544 1.245623 2 1 0 1.321192 0.433520 1.204669 3 1 0 -0.142153 1.458684 1.236611 4 1 0 -0.111962 -0.085634 2.139109 5 6 0 0.172957 0.431528 -1.224371 6 1 0 1.262597 0.437399 -1.234811 7 1 0 -0.204515 -0.095736 -2.100977 8 1 0 -0.204321 1.454398 -1.206087 9 6 0 -1.816235 -0.289592 0.025166 10 1 0 -2.151445 -0.788277 -0.888490 11 1 0 -2.151233 0.751060 0.000332 12 6 0 0.232040 -1.708911 0.008335 13 1 0 -0.112187 -2.222352 0.905687 14 1 0 -0.142475 -2.213308 -0.882962 15 1 0 1.321011 -1.673087 -0.011332 16 7 0 -0.289839 -0.287873 0.021907 17 6 0 -2.353276 -0.968355 1.200818 18 7 0 -2.758126 -1.511653 2.141890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.090461 1.786997 0.000000 4 H 1.089664 1.787911 1.788947 0.000000 5 C 2.470707 2.686760 2.685289 3.414913 0.000000 6 H 2.685931 2.440187 3.020641 3.680531 1.089706 7 H 3.416384 3.679020 3.682338 4.241108 1.090382 8 H 2.691015 3.030037 2.443493 3.683824 1.090383 9 C 2.492005 3.428931 2.706773 2.723031 2.457283 10 H 3.425147 4.234774 3.688109 3.717466 2.646429 11 H 2.707733 3.689037 2.462828 3.071327 2.646480 12 C 2.474931 2.684675 3.417944 2.700660 2.470735 13 H 2.700606 3.032758 3.696003 2.467163 3.414899 14 H 3.417953 3.675082 4.239826 3.696058 2.685371 15 H 2.684678 2.432376 3.675079 3.032790 2.686800 16 N 1.513910 2.124796 2.132553 2.134264 1.511597 17 C 2.941932 3.932809 3.283423 2.585165 3.771348 18 N 3.678748 4.615508 4.060264 3.005948 4.868152 6 7 8 9 10 6 H 0.000000 7 H 1.785187 0.000000 8 H 1.785206 1.789901 0.000000 9 C 3.405182 2.675015 2.675024 0.000000 10 H 3.643886 2.395887 2.986930 1.093535 0.000000 11 H 3.643926 2.987018 2.395955 1.093525 1.777516 12 C 2.685908 2.691117 3.416395 2.492023 2.707926 13 H 3.680494 3.683891 4.241058 2.722987 3.071517 14 H 3.020640 2.443669 3.682432 2.706816 2.463069 15 H 2.440176 3.030161 3.679027 3.428951 3.689207 16 N 2.124951 2.133268 2.133258 1.526400 2.131854 17 C 4.580717 4.034909 4.034964 1.459894 2.106744 18 N 5.600636 5.150502 5.150566 2.619372 3.174041 11 12 13 14 15 11 H 0.000000 12 C 3.425130 0.000000 13 H 3.717332 1.089658 0.000000 14 H 3.688197 1.090453 1.788929 0.000000 15 H 4.234749 1.089738 1.787925 1.787000 0.000000 16 N 2.131815 1.513899 2.134206 2.132558 2.124797 17 C 2.106745 2.941819 2.584974 3.283244 3.932727 18 N 3.174028 3.678595 3.005708 4.060010 4.615385 16 17 18 16 N 0.000000 17 C 2.471974 0.000000 18 N 3.476263 1.159609 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): 4.4766191 1.7563917 1.7396896 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9053292579 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760540 A.U. after 6 cycles Convg = 0.6034D-08 -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 6 0.000003219 -0.000002362 -0.000003042 2 1 -0.000000844 0.000002415 0.000000957 3 1 0.000000153 -0.000000181 0.000000841 4 1 0.000000639 -0.000001209 0.000001720 5 6 0.000000145 0.000003147 -0.000006115 6 1 -0.000000204 -0.000001408 0.000001869 7 1 -0.000000883 0.000000082 -0.000000386 8 1 -0.000000218 0.000000074 -0.000000346 9 6 0.000011431 -0.000000110 -0.000001385 10 1 -0.000000505 -0.000002849 0.000000666 11 1 -0.000000792 0.000000670 0.000003853 12 6 0.000000974 0.000004671 0.000000361 13 1 -0.000000400 -0.000000843 0.000003080 14 1 0.000000184 -0.000000547 0.000000603 15 1 -0.000000985 -0.000002356 -0.000001099 16 7 -0.000009267 0.000000440 0.000000539 17 6 -0.000002485 0.000001262 -0.000002344 18 7 -0.000000161 -0.000000897 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011431 RMS 0.000002693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007277 RMS 0.000001807 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.18D-08 DEPred=-2.54D-08 R= 8.59D-01 Trust test= 8.59D-01 RLast= 2.22D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00245 0.00366 0.04552 Eigenvalues --- 0.04802 0.04887 0.04932 0.05216 0.05402 Eigenvalues --- 0.05543 0.05807 0.05822 0.05878 0.05879 Eigenvalues --- 0.05902 0.05912 0.12107 0.14323 0.14603 Eigenvalues --- 0.15942 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16038 0.16224 0.17370 Eigenvalues --- 0.21817 0.26500 0.31128 0.31408 0.31572 Eigenvalues --- 0.34347 0.34770 0.34786 0.34787 0.34789 Eigenvalues --- 0.34790 0.34791 0.34791 0.34808 0.34845 Eigenvalues --- 0.34918 0.36966 1.27803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.12911312D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.87133 0.16036 -0.04698 0.01394 0.00134 Iteration 1 RMS(Cart)= 0.00015415 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R8 2.85650 0.00000 0.00002 0.00000 0.00002 2.85652 R9 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R11 2.88448 -0.00001 -0.00004 0.00001 -0.00003 2.88444 R12 2.75880 0.00000 -0.00001 0.00001 0.00000 2.75880 R13 2.05916 0.00000 0.00000 0.00001 0.00001 2.05916 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.86085 0.00000 0.00000 -0.00001 0.00000 2.86085 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92159 A2 1.92411 0.00000 0.00001 -0.00001 0.00000 1.92411 A3 1.88996 0.00000 -0.00001 0.00003 0.00002 1.88999 A4 1.92482 0.00000 0.00001 -0.00001 -0.00001 1.92481 A5 1.89979 0.00000 -0.00001 0.00001 0.00000 1.89979 A6 1.90294 0.00000 0.00000 0.00000 0.00000 1.90293 A7 1.91885 0.00000 0.00000 0.00000 0.00001 1.91885 A8 1.91887 0.00000 0.00000 0.00000 0.00001 1.91888 A9 1.89295 0.00000 0.00000 -0.00003 -0.00002 1.89293 A10 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A11 1.90362 0.00000 -0.00001 0.00001 0.00000 1.90362 A12 1.90360 0.00000 -0.00001 0.00001 0.00001 1.90361 A13 1.89769 0.00000 -0.00001 0.00005 0.00003 1.89772 A14 1.88101 0.00000 0.00000 -0.00001 0.00000 1.88101 A15 1.92628 0.00000 0.00000 -0.00004 -0.00004 1.92624 A16 1.88097 0.00000 0.00000 0.00000 0.00001 1.88098 A17 1.92629 0.00000 0.00000 -0.00002 -0.00002 1.92627 A18 1.94992 0.00001 0.00001 0.00002 0.00003 1.94995 A19 1.92481 0.00000 0.00001 -0.00001 0.00000 1.92480 A20 1.92414 0.00000 0.00001 -0.00001 0.00000 1.92413 A21 1.90288 0.00000 0.00000 -0.00001 -0.00001 1.90287 A22 1.92161 0.00000 0.00001 -0.00002 -0.00001 1.92160 A23 1.89982 0.00000 -0.00001 0.00001 0.00000 1.89982 A24 1.88998 0.00000 -0.00001 0.00003 0.00002 1.89000 A25 1.91108 0.00000 0.00000 0.00001 0.00001 1.91109 A26 1.92161 0.00000 0.00000 0.00001 0.00001 1.92162 A27 1.91377 0.00000 -0.00001 -0.00001 -0.00002 1.91375 A28 1.88437 0.00000 0.00001 -0.00002 0.00000 1.88436 A29 1.91112 0.00000 0.00000 0.00001 0.00001 1.91113 A30 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92163 A31 3.12403 0.00000 0.00002 0.00001 0.00003 3.12405 A32 3.15146 0.00000 0.00000 0.00001 0.00002 3.15148 D1 -1.05533 0.00000 0.00014 0.00003 0.00017 -1.05516 D2 -3.12451 0.00000 0.00013 0.00003 0.00016 -3.12435 D3 1.04187 0.00000 0.00013 0.00005 0.00018 1.04205 D4 1.03361 0.00000 0.00014 0.00003 0.00017 1.03378 D5 -1.03558 0.00000 0.00013 0.00003 0.00016 -1.03542 D6 3.13080 0.00000 0.00013 0.00004 0.00018 3.13098 D7 3.13408 0.00000 0.00014 0.00002 0.00016 3.13424 D8 1.06490 0.00000 0.00013 0.00003 0.00015 1.06505 D9 -1.05191 0.00000 0.00013 0.00004 0.00017 -1.05174 D10 1.04947 0.00000 0.00000 0.00003 0.00003 1.04950 D11 -3.14156 0.00000 0.00001 0.00005 0.00005 -3.14150 D12 -1.04934 0.00000 0.00001 0.00004 0.00005 -1.04929 D13 3.13904 0.00000 0.00000 0.00003 0.00003 3.13908 D14 -1.05199 0.00000 0.00001 0.00004 0.00005 -1.05193 D15 1.04023 0.00000 0.00001 0.00003 0.00004 1.04028 D16 -1.04013 0.00000 0.00000 0.00004 0.00004 -1.04009 D17 1.05203 0.00000 0.00000 0.00005 0.00006 1.05208 D18 -3.13894 0.00000 0.00001 0.00004 0.00005 -3.13889 D19 3.10803 0.00000 -0.00003 -0.00016 -0.00019 3.10784 D20 1.02252 0.00000 -0.00004 -0.00018 -0.00021 1.02231 D21 -1.06306 0.00000 -0.00004 -0.00018 -0.00022 -1.06327 D22 1.06279 0.00000 -0.00002 -0.00022 -0.00023 1.06256 D23 -1.02271 0.00000 -0.00002 -0.00023 -0.00025 -1.02297 D24 -3.10829 0.00000 -0.00003 -0.00023 -0.00026 -3.10855 D25 -1.05617 0.00000 -0.00003 -0.00020 -0.00023 -1.05640 D26 3.14150 0.00000 -0.00003 -0.00021 -0.00024 3.14126 D27 1.05592 0.00000 -0.00003 -0.00022 -0.00025 1.05568 D28 1.05192 0.00000 -0.00012 0.00003 -0.00009 1.05183 D29 -3.13409 0.00000 -0.00013 0.00004 -0.00009 -3.13418 D30 -1.06487 0.00000 -0.00012 0.00003 -0.00009 -1.06496 D31 -3.13083 0.00000 -0.00012 0.00002 -0.00010 -3.13093 D32 -1.03366 0.00000 -0.00013 0.00003 -0.00010 -1.03375 D33 1.03557 0.00000 -0.00012 0.00002 -0.00010 1.03547 D34 -1.04186 0.00000 -0.00012 0.00002 -0.00010 -1.04196 D35 1.05531 0.00000 -0.00013 0.00004 -0.00009 1.05522 D36 3.12454 0.00000 -0.00012 0.00002 -0.00010 3.12444 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000634 0.000060 NO RMS Displacement 0.000154 0.000040 NO Predicted change in Energy=-2.249419D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232271 0.434605 1.245603 2 1 0 1.321231 0.433705 1.204566 3 1 0 -0.142214 1.458707 1.236651 4 1 0 -0.111787 -0.085628 2.139110 5 6 0 0.172964 0.431493 -1.224407 6 1 0 1.262604 0.437284 -1.234864 7 1 0 -0.204568 -0.095778 -2.100985 8 1 0 -0.204246 1.454389 -1.206150 9 6 0 -1.816214 -0.289531 0.025185 10 1 0 -2.151434 -0.788064 -0.888552 11 1 0 -2.151199 0.751131 0.000561 12 6 0 0.232001 -1.708894 0.008425 13 1 0 -0.112165 -2.222239 0.905860 14 1 0 -0.142613 -2.213365 -0.882788 15 1 0 1.320971 -1.673128 -0.011349 16 7 0 -0.289837 -0.287841 0.021919 17 6 0 -2.353301 -0.968502 1.200695 18 7 0 -2.758205 -1.511989 2.141635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090461 1.786989 0.000000 4 H 1.089666 1.787910 1.788946 0.000000 5 C 2.470723 2.686714 2.685388 3.414929 0.000000 6 H 2.685946 2.440137 3.020795 3.680501 1.089705 7 H 3.416399 3.679005 3.682407 4.241122 1.090383 8 H 2.691022 3.029922 2.443592 3.683879 1.090384 9 C 2.492004 3.428932 2.706707 2.723110 2.457271 10 H 3.425140 4.234769 3.688011 3.717568 2.646307 11 H 2.707628 3.688924 2.462642 3.071280 2.646592 12 C 2.474913 2.684755 3.417933 2.700556 2.470752 13 H 2.700533 3.032802 3.695901 2.466984 3.414912 14 H 3.417942 3.675170 4.239827 3.695955 2.685436 15 H 2.684721 2.432528 3.675160 3.032726 2.686793 16 N 1.513911 2.124812 2.132556 2.134266 1.511606 17 C 2.942093 3.932987 3.283526 2.585435 3.771355 18 N 3.679001 4.615801 4.060472 3.006333 4.868173 6 7 8 9 10 6 H 0.000000 7 H 1.785192 0.000000 8 H 1.785211 1.789902 0.000000 9 C 3.405158 2.674984 2.675047 0.000000 10 H 3.643770 2.395734 2.986805 1.093536 0.000000 11 H 3.644013 2.987161 2.396111 1.093526 1.777539 12 C 2.685886 2.691160 3.416410 2.491999 2.707999 13 H 3.680455 3.683951 4.241068 2.723001 3.071708 14 H 3.020684 2.443771 3.682497 2.706750 2.463103 15 H 2.440129 3.030162 3.679021 3.428936 3.689230 16 N 2.124942 2.133279 2.133270 1.526382 2.131836 17 C 4.580715 4.034823 4.035064 1.459894 2.106718 18 N 5.600652 5.150392 5.150705 2.619373 3.173999 11 12 13 14 15 11 H 0.000000 12 C 3.425118 0.000000 13 H 3.717278 1.089662 0.000000 14 H 3.688220 1.090453 1.788929 0.000000 15 H 4.234754 1.089736 1.787924 1.786992 0.000000 16 N 2.131805 1.513898 2.134201 2.132560 2.124812 17 C 2.106728 2.941679 2.584855 3.282945 3.932661 18 N 3.174014 3.678409 3.005515 4.059604 4.615298 16 17 18 16 N 0.000000 17 C 2.471983 0.000000 18 N 3.476288 1.159609 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): 4.4766270 1.7563821 1.7396748 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9051068099 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760542 A.U. after 6 cycles Convg = 0.4050D-08 -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 6 -0.000001061 -0.000000974 -0.000001218 2 1 -0.000000056 -0.000000040 -0.000000298 3 1 0.000000230 0.000000454 0.000000113 4 1 -0.000000445 -0.000000495 0.000000377 5 6 0.000001339 0.000001478 -0.000002111 6 1 -0.000000194 -0.000000060 0.000000303 7 1 -0.000000185 -0.000000319 0.000000715 8 1 -0.000000696 -0.000000361 0.000000508 9 6 0.000002982 -0.000000328 0.000000759 10 1 -0.000000791 0.000000123 -0.000000016 11 1 -0.000000613 0.000000084 -0.000000564 12 6 0.000001077 0.000000561 0.000000367 13 1 0.000000473 -0.000000128 -0.000000442 14 1 -0.000000208 -0.000000543 -0.000000269 15 1 -0.000000084 0.000000259 -0.000000668 16 7 -0.000001896 -0.000001230 0.000000516 17 6 0.000000068 0.000001451 0.000001360 18 7 0.000000057 0.000000067 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002982 RMS 0.000000841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001719 RMS 0.000000680 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.38D-09 DEPred=-2.25D-09 R= 6.12D-01 Trust test= 6.12D-01 RLast= 9.20D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00288 0.00478 0.04604 Eigenvalues --- 0.04746 0.04885 0.05016 0.05241 0.05273 Eigenvalues --- 0.05713 0.05807 0.05823 0.05878 0.05887 Eigenvalues --- 0.05911 0.05945 0.12573 0.14353 0.14815 Eigenvalues --- 0.15829 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16130 0.16220 0.17011 Eigenvalues --- 0.21619 0.26169 0.31099 0.31456 0.31526 Eigenvalues --- 0.34367 0.34768 0.34786 0.34787 0.34788 Eigenvalues --- 0.34791 0.34791 0.34793 0.34809 0.34857 Eigenvalues --- 0.34893 0.36797 1.27807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.59649364D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.59446 0.35909 0.05452 -0.01707 0.00901 Iteration 1 RMS(Cart)= 0.00008369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R8 2.85652 0.00000 0.00000 0.00000 0.00001 2.85653 R9 2.06648 0.00000 0.00000 0.00000 0.00000 2.06649 R10 2.06646 0.00000 0.00000 0.00000 0.00000 2.06647 R11 2.88444 0.00000 -0.00001 0.00000 -0.00001 2.88443 R12 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.86085 0.00000 0.00000 0.00000 0.00000 2.86085 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00001 -0.00001 0.00000 1.92159 A2 1.92411 0.00000 0.00001 0.00000 0.00000 1.92411 A3 1.88999 0.00000 -0.00001 0.00001 0.00000 1.88999 A4 1.92481 0.00000 0.00000 -0.00001 0.00000 1.92481 A5 1.89979 0.00000 0.00000 0.00001 0.00000 1.89979 A6 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A7 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A9 1.89293 0.00000 0.00001 -0.00002 -0.00001 1.89292 A10 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A11 1.90362 0.00000 -0.00001 0.00000 0.00000 1.90362 A12 1.90361 0.00000 -0.00001 0.00000 0.00000 1.90360 A13 1.89772 0.00000 -0.00002 0.00002 0.00000 1.89772 A14 1.88101 0.00000 0.00000 0.00001 0.00001 1.88102 A15 1.92624 0.00000 0.00001 -0.00001 0.00000 1.92624 A16 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A17 1.92627 0.00000 0.00001 -0.00002 -0.00001 1.92625 A18 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A19 1.92480 0.00000 0.00000 -0.00001 0.00000 1.92480 A20 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A21 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A22 1.92160 0.00000 0.00001 -0.00001 0.00000 1.92160 A23 1.89982 0.00000 0.00000 0.00001 0.00000 1.89982 A24 1.89000 0.00000 -0.00001 0.00001 0.00000 1.89000 A25 1.91109 0.00000 -0.00001 0.00001 0.00000 1.91109 A26 1.92162 0.00000 0.00000 0.00000 -0.00001 1.92161 A27 1.91375 0.00000 0.00001 -0.00001 0.00000 1.91374 A28 1.88436 0.00000 0.00001 0.00000 0.00000 1.88437 A29 1.91113 0.00000 -0.00001 0.00001 0.00000 1.91113 A30 1.92163 0.00000 0.00001 0.00000 0.00001 1.92163 A31 3.12405 0.00000 0.00000 0.00000 0.00000 3.12406 A32 3.15148 0.00000 -0.00001 0.00001 0.00000 3.15147 D1 -1.05516 0.00000 -0.00001 0.00002 0.00001 -1.05515 D2 -3.12435 0.00000 -0.00001 0.00002 0.00001 -3.12434 D3 1.04205 0.00000 -0.00002 0.00003 0.00000 1.04205 D4 1.03378 0.00000 -0.00001 0.00002 0.00001 1.03379 D5 -1.03542 0.00000 -0.00001 0.00002 0.00001 -1.03541 D6 3.13098 0.00000 -0.00002 0.00003 0.00001 3.13099 D7 3.13424 0.00000 -0.00001 0.00001 0.00001 3.13425 D8 1.06505 0.00000 -0.00001 0.00002 0.00001 1.06506 D9 -1.05174 0.00000 -0.00002 0.00002 0.00000 -1.05174 D10 1.04950 0.00000 -0.00002 -0.00001 -0.00003 1.04948 D11 -3.14150 0.00000 -0.00002 -0.00002 -0.00004 -3.14154 D12 -1.04929 0.00000 -0.00001 -0.00001 -0.00002 -1.04932 D13 3.13908 0.00000 -0.00001 -0.00001 -0.00003 3.13905 D14 -1.05193 0.00000 -0.00002 -0.00002 -0.00003 -1.05197 D15 1.04028 0.00000 -0.00001 -0.00001 -0.00002 1.04025 D16 -1.04009 0.00000 -0.00002 -0.00001 -0.00003 -1.04012 D17 1.05208 0.00000 -0.00002 -0.00001 -0.00004 1.05205 D18 -3.13889 0.00000 -0.00002 -0.00001 -0.00002 -3.13891 D19 3.10784 0.00000 0.00006 0.00008 0.00014 3.10798 D20 1.02231 0.00000 0.00007 0.00007 0.00014 1.02245 D21 -1.06327 0.00000 0.00007 0.00006 0.00014 -1.06314 D22 1.06256 0.00000 0.00009 0.00005 0.00014 1.06270 D23 -1.02297 0.00000 0.00010 0.00004 0.00014 -1.02283 D24 -3.10855 0.00000 0.00010 0.00003 0.00013 -3.10842 D25 -1.05640 0.00000 0.00008 0.00007 0.00015 -1.05625 D26 3.14126 0.00000 0.00009 0.00006 0.00015 3.14141 D27 1.05568 0.00000 0.00009 0.00005 0.00015 1.05582 D28 1.05183 0.00000 -0.00001 -0.00004 -0.00005 1.05177 D29 -3.13418 0.00000 -0.00002 -0.00003 -0.00006 -3.13424 D30 -1.06496 0.00000 -0.00001 -0.00003 -0.00005 -1.06501 D31 -3.13093 0.00000 -0.00001 -0.00005 -0.00005 -3.13098 D32 -1.03375 0.00000 -0.00002 -0.00004 -0.00006 -1.03381 D33 1.03547 0.00000 -0.00001 -0.00004 -0.00005 1.03542 D34 -1.04196 0.00000 -0.00001 -0.00005 -0.00006 -1.04201 D35 1.05522 0.00000 -0.00002 -0.00004 -0.00006 1.05516 D36 3.12444 0.00000 -0.00001 -0.00004 -0.00005 3.12439 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000410 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-6.336541D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232245 0.434558 1.245618 2 1 0 1.321205 0.433682 1.204593 3 1 0 -0.142259 1.458653 1.236699 4 1 0 -0.111814 -0.085713 2.139105 5 6 0 0.172969 0.431520 -1.224394 6 1 0 1.262608 0.437347 -1.234819 7 1 0 -0.204522 -0.095749 -2.100991 8 1 0 -0.204281 1.454401 -1.206123 9 6 0 -1.816209 -0.289561 0.025164 10 1 0 -2.151427 -0.788198 -0.888518 11 1 0 -2.151205 0.751095 0.000425 12 6 0 0.232025 -1.708902 0.008381 13 1 0 -0.112097 -2.222262 0.905825 14 1 0 -0.142613 -2.213374 -0.882822 15 1 0 1.320993 -1.673117 -0.011435 16 7 0 -0.289838 -0.287858 0.021907 17 6 0 -2.353304 -0.968395 1.200751 18 7 0 -2.758217 -1.511771 2.141751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090461 1.786988 0.000000 4 H 1.089668 1.787911 1.788946 0.000000 5 C 2.470726 2.686714 2.685396 3.414931 0.000000 6 H 2.685931 2.440118 3.020781 3.680487 1.089705 7 H 3.416400 3.678998 3.682420 4.241121 1.090382 8 H 2.691036 3.029939 2.443613 3.683890 1.090384 9 C 2.491992 3.428922 2.706692 2.723098 2.457271 10 H 3.425137 4.234770 3.688041 3.717527 2.646383 11 H 2.707682 3.688958 2.462697 3.071371 2.646525 12 C 2.474909 2.684753 3.417932 2.700546 2.470754 13 H 2.700504 3.032764 3.695879 2.466946 3.414916 14 H 3.417940 3.675183 4.239829 3.695934 2.685466 15 H 2.684743 2.432555 3.675177 3.032756 2.686768 16 N 1.513911 2.124812 2.132557 2.134264 1.511609 17 C 2.941998 3.932919 3.283378 2.585326 3.771359 18 N 3.678874 4.615706 4.060268 3.006177 4.868179 6 7 8 9 10 6 H 0.000000 7 H 1.785194 0.000000 8 H 1.785213 1.789903 0.000000 9 C 3.405153 2.675001 2.675029 0.000000 10 H 3.643834 2.395833 2.986888 1.093537 0.000000 11 H 3.643952 2.987083 2.396020 1.093526 1.777538 12 C 2.685895 2.691150 3.416411 2.492002 2.707946 13 H 3.680448 3.683958 4.241070 2.723030 3.071656 14 H 3.020741 2.443789 3.682512 2.706735 2.463025 15 H 2.440110 3.030104 3.679009 3.428936 3.689181 16 N 2.124940 2.133279 2.133270 1.526376 2.131837 17 C 4.580713 4.034883 4.035007 1.459895 2.106720 18 N 5.600654 5.150470 5.150634 2.619374 3.174001 11 12 13 14 15 11 H 0.000000 12 C 3.425118 0.000000 13 H 3.717333 1.089663 0.000000 14 H 3.688176 1.090453 1.788929 0.000000 15 H 4.234750 1.089736 1.787925 1.786991 0.000000 16 N 2.131800 1.513899 2.134203 2.132562 2.124813 17 C 2.106721 2.941772 2.584989 3.283048 3.932745 18 N 3.174005 3.678543 3.005705 4.059762 4.615430 16 17 18 16 N 0.000000 17 C 2.471982 0.000000 18 N 3.476291 1.159609 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): 4.4766354 1.7563805 1.7396728 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9051266464 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760542 A.U. after 5 cycles Convg = 0.6821D-08 -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 6 -0.000000103 -0.000000243 -0.000000220 2 1 0.000000259 -0.000000129 -0.000000506 3 1 0.000000122 0.000000357 -0.000000003 4 1 0.000000250 0.000000462 -0.000000296 5 6 0.000000598 0.000000201 -0.000000582 6 1 -0.000000214 0.000000011 -0.000000333 7 1 -0.000000394 -0.000000225 0.000000354 8 1 -0.000000196 -0.000000291 0.000000301 9 6 -0.000000078 -0.000000005 0.000000670 10 1 -0.000000320 0.000000541 -0.000000030 11 1 -0.000000194 -0.000000003 -0.000000507 12 6 -0.000000692 0.000000411 0.000000127 13 1 -0.000000087 0.000000047 -0.000000287 14 1 -0.000000028 -0.000000195 -0.000000235 15 1 0.000000108 0.000000352 -0.000000076 16 7 0.000000393 -0.000000379 0.000000927 17 6 0.000000370 -0.000001052 0.000000323 18 7 0.000000204 0.000000139 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001052 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000798 RMS 0.000000290 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.50D-10 DEPred=-6.34D-10 R= 7.10D-01 Trust test= 7.10D-01 RLast= 4.65D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00380 0.00529 0.04575 Eigenvalues --- 0.04785 0.04912 0.05033 0.05214 0.05450 Eigenvalues --- 0.05802 0.05809 0.05838 0.05879 0.05899 Eigenvalues --- 0.05919 0.05952 0.12316 0.14579 0.15008 Eigenvalues --- 0.15589 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16089 0.16136 0.16157 0.17190 Eigenvalues --- 0.21965 0.26302 0.31063 0.31359 0.31541 Eigenvalues --- 0.34331 0.34739 0.34778 0.34787 0.34789 Eigenvalues --- 0.34791 0.34791 0.34805 0.34847 0.34849 Eigenvalues --- 0.34882 0.36695 1.27802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.13627978D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.69373 0.21565 0.08278 0.00390 0.00394 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R8 2.85653 0.00000 0.00000 0.00000 0.00000 2.85653 R9 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R10 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R11 2.88443 0.00000 0.00000 0.00000 0.00000 2.88443 R12 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.86085 0.00000 0.00000 0.00000 0.00000 2.86085 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.88999 0.00000 0.00000 0.00000 0.00000 1.88998 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89979 0.00000 0.00000 0.00000 0.00000 1.89980 A6 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91888 0.00000 0.00000 0.00000 0.00000 1.91889 A9 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A10 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A11 1.90362 0.00000 0.00000 0.00000 0.00000 1.90361 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.89772 0.00000 -0.00001 0.00000 -0.00001 1.89771 A14 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A15 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A16 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A17 1.92625 0.00000 0.00001 0.00000 0.00001 1.92626 A18 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A19 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A20 1.92413 0.00000 0.00000 0.00000 0.00000 1.92414 A21 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A22 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A23 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A24 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A25 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A26 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A27 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A28 1.88437 0.00000 0.00000 0.00000 0.00000 1.88437 A29 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A30 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A31 3.12406 0.00000 0.00000 0.00000 0.00000 3.12405 A32 3.15147 0.00000 0.00000 0.00000 0.00000 3.15147 D1 -1.05515 0.00000 -0.00002 0.00000 -0.00002 -1.05517 D2 -3.12434 0.00000 -0.00002 0.00000 -0.00002 -3.12436 D3 1.04205 0.00000 -0.00002 0.00000 -0.00002 1.04203 D4 1.03379 0.00000 -0.00002 0.00000 -0.00002 1.03377 D5 -1.03541 0.00000 -0.00002 0.00000 -0.00002 -1.03543 D6 3.13099 0.00000 -0.00002 0.00000 -0.00002 3.13097 D7 3.13425 0.00000 -0.00002 0.00000 -0.00002 3.13423 D8 1.06506 0.00000 -0.00002 0.00000 -0.00002 1.06504 D9 -1.05174 0.00000 -0.00002 0.00000 -0.00002 -1.05175 D10 1.04948 0.00000 0.00000 0.00000 0.00000 1.04948 D11 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D12 -1.04932 0.00000 0.00000 0.00000 0.00000 -1.04931 D13 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D14 -1.05197 0.00000 0.00001 0.00000 0.00001 -1.05196 D15 1.04025 0.00000 0.00000 0.00000 0.00001 1.04026 D16 -1.04012 0.00000 0.00000 0.00000 0.00000 -1.04012 D17 1.05205 0.00000 0.00001 0.00000 0.00000 1.05205 D18 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D19 3.10798 0.00000 -0.00003 0.00000 -0.00003 3.10795 D20 1.02245 0.00000 -0.00003 0.00000 -0.00003 1.02243 D21 -1.06314 0.00000 -0.00002 0.00000 -0.00003 -1.06316 D22 1.06270 0.00000 -0.00002 0.00000 -0.00002 1.06268 D23 -1.02283 0.00000 -0.00002 0.00000 -0.00002 -1.02285 D24 -3.10842 0.00000 -0.00002 0.00000 -0.00002 -3.10843 D25 -1.05625 0.00000 -0.00003 0.00000 -0.00003 -1.05628 D26 3.14141 0.00000 -0.00003 0.00000 -0.00003 3.14138 D27 1.05582 0.00000 -0.00002 0.00000 -0.00002 1.05580 D28 1.05177 0.00000 0.00003 0.00000 0.00003 1.05180 D29 -3.13424 0.00000 0.00003 0.00000 0.00002 -3.13421 D30 -1.06501 0.00000 0.00002 0.00000 0.00002 -1.06498 D31 -3.13098 0.00000 0.00003 0.00000 0.00003 -3.13096 D32 -1.03381 0.00000 0.00003 0.00000 0.00002 -1.03378 D33 1.03542 0.00000 0.00002 0.00000 0.00002 1.03545 D34 -1.04201 0.00000 0.00003 0.00000 0.00003 -1.04198 D35 1.05516 0.00000 0.00003 0.00000 0.00002 1.05519 D36 3.12439 0.00000 0.00002 0.00000 0.00002 3.12442 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000071 0.000060 NO RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-5.510163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232250 0.434566 1.245614 2 1 0 1.321210 0.433671 1.204590 3 1 0 -0.142237 1.458669 1.236681 4 1 0 -0.111821 -0.085686 2.139106 5 6 0 0.172968 0.431515 -1.224396 6 1 0 1.262608 0.437337 -1.234826 7 1 0 -0.204531 -0.095756 -2.100987 8 1 0 -0.204277 1.454397 -1.206124 9 6 0 -1.816211 -0.289557 0.025169 10 1 0 -2.151432 -0.788173 -0.888522 11 1 0 -2.151208 0.751099 0.000447 12 6 0 0.232021 -1.708900 0.008387 13 1 0 -0.112120 -2.222264 0.905821 14 1 0 -0.142599 -2.213367 -0.882827 15 1 0 1.320989 -1.673113 -0.011407 16 7 0 -0.289839 -0.287855 0.021909 17 6 0 -2.353300 -0.968417 1.200745 18 7 0 -2.758210 -1.511809 2.141738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090461 1.786988 0.000000 4 H 1.089667 1.787912 1.788946 0.000000 5 C 2.470723 2.686715 2.685386 3.414930 0.000000 6 H 2.685932 2.440123 3.020771 3.680492 1.089705 7 H 3.416396 3.678998 3.682410 4.241119 1.090382 8 H 2.691028 3.029940 2.443597 3.683880 1.090384 9 C 2.491993 3.428921 2.706703 2.723093 2.457273 10 H 3.425138 4.234769 3.688041 3.717530 2.646372 11 H 2.707675 3.688958 2.462700 3.071347 2.646539 12 C 2.474910 2.684743 3.417933 2.700558 2.470752 13 H 2.700518 3.032769 3.695895 2.466973 3.414915 14 H 3.417941 3.675168 4.239830 3.695950 2.685452 15 H 2.684729 2.432527 3.675161 3.032750 2.686774 16 N 1.513910 2.124809 2.132558 2.134264 1.511609 17 C 2.942014 3.932924 3.283418 2.585336 3.771359 18 N 3.678894 4.615712 4.060317 3.006194 4.868179 6 7 8 9 10 6 H 0.000000 7 H 1.785195 0.000000 8 H 1.785213 1.789903 0.000000 9 C 3.405156 2.674998 2.675031 0.000000 10 H 3.643826 2.395817 2.986872 1.093537 0.000000 11 H 3.643966 2.987096 2.396035 1.093526 1.777533 12 C 2.685892 2.691147 3.416408 2.492001 2.707957 13 H 3.680451 3.683948 4.241066 2.723018 3.071657 14 H 3.020719 2.443773 3.682502 2.706746 2.463051 15 H 2.440115 3.030118 3.679009 3.428934 3.689195 16 N 2.124942 2.133277 2.133268 1.526376 2.131838 17 C 4.580714 4.034871 4.035016 1.459895 2.106722 18 N 5.600654 5.150456 5.150644 2.619374 3.174004 11 12 13 14 15 11 H 0.000000 12 C 3.425119 0.000000 13 H 3.717320 1.089662 0.000000 14 H 3.688189 1.090453 1.788929 0.000000 15 H 4.234749 1.089736 1.787925 1.786992 0.000000 16 N 2.131802 1.513898 2.134203 2.132562 2.124810 17 C 2.106725 2.941754 2.584957 3.283043 3.932723 18 N 3.174008 3.678520 3.005666 4.059752 4.615400 16 17 18 16 N 0.000000 17 C 2.471981 0.000000 18 N 3.476289 1.159609 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): 4.4766393 1.7563806 1.7396737 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9051731726 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=85542045. SCF Done: E(RB3LYP) = -306.393760542 A.U. after 4 cycles Convg = 0.5917D-08 -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 6 0.000000002 -0.000000182 -0.000000297 2 1 0.000000145 0.000000092 -0.000000155 3 1 0.000000118 0.000000035 -0.000000042 4 1 0.000000237 0.000000105 -0.000000031 5 6 -0.000000120 0.000000190 -0.000000449 6 1 -0.000000203 -0.000000031 -0.000000162 7 1 -0.000000248 -0.000000043 -0.000000009 8 1 -0.000000161 -0.000000051 -0.000000046 9 6 -0.000000117 -0.000000082 0.000000126 10 1 -0.000000092 0.000000002 0.000000149 11 1 -0.000000022 -0.000000021 0.000000147 12 6 -0.000000117 0.000000312 0.000000016 13 1 0.000000118 -0.000000034 -0.000000035 14 1 -0.000000084 -0.000000056 -0.000000007 15 1 0.000000045 -0.000000063 -0.000000189 16 7 0.000000110 -0.000000240 0.000000444 17 6 0.000000145 0.000000057 0.000000277 18 7 0.000000244 0.000000012 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000449 RMS 0.000000163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000314 RMS 0.000000052 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.44D-11 DEPred=-5.51D-11 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.20D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00375 0.00539 0.04621 Eigenvalues --- 0.04791 0.04927 0.05030 0.05216 0.05397 Eigenvalues --- 0.05801 0.05813 0.05848 0.05879 0.05899 Eigenvalues --- 0.05936 0.05997 0.12652 0.14597 0.15011 Eigenvalues --- 0.15216 0.15958 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16151 0.16208 0.17625 Eigenvalues --- 0.21802 0.26288 0.30512 0.31442 0.31559 Eigenvalues --- 0.34252 0.34715 0.34769 0.34786 0.34788 Eigenvalues --- 0.34789 0.34791 0.34797 0.34845 0.34847 Eigenvalues --- 0.34893 0.36849 1.27799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.02999735D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.98893 0.01226 -0.00255 0.00167 -0.00031 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R8 2.85653 0.00000 0.00000 0.00000 0.00000 2.85653 R9 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R10 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R11 2.88443 0.00000 0.00000 0.00000 0.00000 2.88443 R12 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R13 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.86085 0.00000 0.00000 0.00000 0.00000 2.86085 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A4 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A5 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A6 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A7 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A8 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A9 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A10 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A11 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A14 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A15 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A16 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A17 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A18 1.94995 0.00000 0.00000 0.00000 0.00000 1.94995 A19 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A20 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A21 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A22 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A23 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A24 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A25 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A26 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A27 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A28 1.88437 0.00000 0.00000 0.00000 0.00000 1.88437 A29 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A30 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A31 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 A32 3.15147 0.00000 0.00000 0.00000 0.00000 3.15147 D1 -1.05517 0.00000 0.00000 0.00000 0.00000 -1.05517 D2 -3.12436 0.00000 0.00000 0.00000 0.00000 -3.12436 D3 1.04203 0.00000 0.00000 0.00000 0.00000 1.04203 D4 1.03377 0.00000 0.00000 0.00000 0.00000 1.03377 D5 -1.03543 0.00000 0.00000 0.00000 0.00000 -1.03543 D6 3.13097 0.00000 0.00000 0.00000 0.00000 3.13097 D7 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D8 1.06504 0.00000 0.00000 0.00000 0.00000 1.06504 D9 -1.05175 0.00000 0.00000 0.00000 0.00000 -1.05175 D10 1.04948 0.00000 0.00000 0.00000 0.00000 1.04948 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -1.04931 0.00000 0.00000 0.00000 0.00000 -1.04931 D13 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D14 -1.05196 0.00000 0.00000 0.00000 0.00000 -1.05196 D15 1.04026 0.00000 0.00000 0.00000 0.00000 1.04026 D16 -1.04012 0.00000 0.00000 0.00000 0.00000 -1.04012 D17 1.05205 0.00000 0.00000 0.00000 0.00000 1.05205 D18 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D19 3.10795 0.00000 0.00000 0.00000 0.00000 3.10795 D20 1.02243 0.00000 0.00000 0.00000 0.00000 1.02243 D21 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06316 D22 1.06268 0.00000 0.00000 0.00000 0.00000 1.06268 D23 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D24 -3.10843 0.00000 0.00000 0.00000 0.00000 -3.10843 D25 -1.05628 0.00000 0.00000 0.00000 0.00000 -1.05628 D26 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D27 1.05580 0.00000 0.00000 0.00000 0.00000 1.05580 D28 1.05180 0.00000 0.00000 0.00000 0.00000 1.05180 D29 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D30 -1.06498 0.00000 0.00000 0.00000 0.00000 -1.06498 D31 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13095 D32 -1.03378 0.00000 0.00000 0.00000 0.00000 -1.03378 D33 1.03545 0.00000 0.00000 0.00000 0.00000 1.03545 D34 -1.04198 0.00000 0.00000 0.00000 0.00000 -1.04198 D35 1.05519 0.00000 0.00000 0.00000 0.00000 1.05519 D36 3.12442 0.00000 0.00000 0.00000 0.00000 3.12442 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-6.199157D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -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) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5264 -DE/DX = 0.0 ! ! R12 R(9,17) 1.4599 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2434 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2881 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2836 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8503 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.03 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9425 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.944 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.4565 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3236 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.069 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.0682 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.7308 -DE/DX = 0.0 ! ! A14 A(10,9,16) 107.7745 -DE/DX = 0.0 ! ! A15 A(10,9,17) 110.3656 -DE/DX = 0.0 ! ! A16 A(11,9,16) 107.7723 -DE/DX = 0.0 ! ! A17 A(11,9,17) 110.3666 -DE/DX = 0.0 ! ! A18 A(16,9,17) 111.7238 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.283 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.2448 -DE/DX = 0.0 ! ! A21 A(13,12,16) 109.0263 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0995 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.8519 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2888 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.4973 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1004 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6494 -DE/DX = 0.0 ! ! A28 A(5,16,9) 107.9664 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.4998 -DE/DX = 0.0 ! ! A30 A(9,16,12) 110.1015 -DE/DX = 0.0 ! ! A31 L(9,17,18,4,-1) 178.9951 -DE/DX = 0.0 ! ! A32 L(9,17,18,4,-2) 180.5658 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -60.4565 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -179.0126 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 59.7041 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 59.2306 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -59.3255 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 179.3912 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.5783 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 61.0223 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -60.2611 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.1308 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -179.9966 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -60.1212 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.8544 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -60.2729 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 59.6025 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.5944 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.2783 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) -179.8463 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 178.0724 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 58.5807 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -60.9147 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) 60.8869 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -58.6048 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -178.1002 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) -60.5202 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) 179.988 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 60.4926 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 60.2637 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -179.5772 -DE/DX = 0.0 ! ! D30 D(13,12,16,9) -61.0189 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -179.3905 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) -59.2315 -DE/DX = 0.0 ! ! D33 D(14,12,16,9) 59.3268 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -59.7013 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) 60.4577 -DE/DX = 0.0 ! ! D36 D(15,12,16,9) 179.016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232250 0.434566 1.245614 2 1 0 1.321210 0.433671 1.204590 3 1 0 -0.142237 1.458669 1.236681 4 1 0 -0.111821 -0.085686 2.139106 5 6 0 0.172968 0.431515 -1.224396 6 1 0 1.262608 0.437337 -1.234826 7 1 0 -0.204531 -0.095756 -2.100987 8 1 0 -0.204277 1.454397 -1.206124 9 6 0 -1.816211 -0.289557 0.025169 10 1 0 -2.151432 -0.788173 -0.888522 11 1 0 -2.151208 0.751099 0.000447 12 6 0 0.232021 -1.708900 0.008387 13 1 0 -0.112120 -2.222264 0.905821 14 1 0 -0.142599 -2.213367 -0.882827 15 1 0 1.320989 -1.673113 -0.011407 16 7 0 -0.289839 -0.287855 0.021909 17 6 0 -2.353300 -0.968417 1.200745 18 7 0 -2.758210 -1.511809 2.141738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090461 1.786988 0.000000 4 H 1.089667 1.787912 1.788946 0.000000 5 C 2.470723 2.686715 2.685386 3.414930 0.000000 6 H 2.685932 2.440123 3.020771 3.680492 1.089705 7 H 3.416396 3.678998 3.682410 4.241119 1.090382 8 H 2.691028 3.029940 2.443597 3.683880 1.090384 9 C 2.491993 3.428921 2.706703 2.723093 2.457273 10 H 3.425138 4.234769 3.688041 3.717530 2.646372 11 H 2.707675 3.688958 2.462700 3.071347 2.646539 12 C 2.474910 2.684743 3.417933 2.700558 2.470752 13 H 2.700518 3.032769 3.695895 2.466973 3.414915 14 H 3.417941 3.675168 4.239830 3.695950 2.685452 15 H 2.684729 2.432527 3.675161 3.032750 2.686774 16 N 1.513910 2.124809 2.132558 2.134264 1.511609 17 C 2.942014 3.932924 3.283418 2.585336 3.771359 18 N 3.678894 4.615712 4.060317 3.006194 4.868179 6 7 8 9 10 6 H 0.000000 7 H 1.785195 0.000000 8 H 1.785213 1.789903 0.000000 9 C 3.405156 2.674998 2.675031 0.000000 10 H 3.643826 2.395817 2.986872 1.093537 0.000000 11 H 3.643966 2.987096 2.396035 1.093526 1.777533 12 C 2.685892 2.691147 3.416408 2.492001 2.707957 13 H 3.680451 3.683948 4.241066 2.723018 3.071657 14 H 3.020719 2.443773 3.682502 2.706746 2.463051 15 H 2.440115 3.030118 3.679009 3.428934 3.689195 16 N 2.124942 2.133277 2.133268 1.526376 2.131838 17 C 4.580714 4.034871 4.035016 1.459895 2.106722 18 N 5.600654 5.150456 5.150644 2.619374 3.174004 11 12 13 14 15 11 H 0.000000 12 C 3.425119 0.000000 13 H 3.717320 1.089662 0.000000 14 H 3.688189 1.090453 1.788929 0.000000 15 H 4.234749 1.089736 1.787925 1.786992 0.000000 16 N 2.131802 1.513898 2.134203 2.132562 2.124810 17 C 2.106725 2.941754 2.584957 3.283043 3.932723 18 N 3.174008 3.678520 3.005666 4.059752 4.615400 16 17 18 16 N 0.000000 17 C 2.471981 0.000000 18 N 3.476289 1.159609 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): 4.4766393 1.7563806 1.7396737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01671 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57856 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63650 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74516 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24652 1.25281 1.26099 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37103 1.45172 1.52359 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60937 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65754 1.66701 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86804 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46555 2.47905 2.49434 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67451 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953235 0.389954 0.388589 0.387884 -0.043514 -0.003011 2 H 0.389954 0.490768 -0.022774 -0.020525 -0.002942 0.002966 3 H 0.388589 -0.022774 0.497759 -0.021643 -0.002728 -0.000379 4 H 0.387884 -0.020525 -0.021643 0.469174 0.003515 -0.000007 5 C -0.043514 -0.002942 -0.002728 0.003515 4.926312 0.391930 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391930 0.488271 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002932 -0.000405 0.003107 0.000025 0.389359 -0.022244 9 C -0.042354 0.003877 -0.001307 -0.006123 -0.045878 0.003615 10 H 0.003579 -0.000144 0.000016 0.000103 -0.002246 -0.000018 11 H -0.002919 -0.000047 0.003121 -0.000257 -0.002246 -0.000018 12 C -0.044239 -0.003284 0.003663 -0.002683 -0.043512 -0.003011 13 H -0.002683 -0.000363 0.000029 0.002661 0.003516 -0.000007 14 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 15 H -0.003284 0.003273 0.000030 -0.000363 -0.002942 0.002967 16 N 0.229814 -0.028144 -0.029745 -0.027983 0.234964 -0.028044 17 C -0.005723 0.000176 -0.001203 0.009681 0.004182 -0.000216 18 N -0.001582 0.000025 -0.000019 0.002225 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.042354 0.003579 -0.002919 -0.044239 2 H 0.000032 -0.000405 0.003877 -0.000144 -0.000047 -0.003284 3 H 0.000011 0.003107 -0.001307 0.000016 0.003121 0.003663 4 H -0.000174 0.000025 -0.006123 0.000103 -0.000257 -0.002683 5 C 0.389359 0.389359 -0.045878 -0.002246 -0.002246 -0.043512 6 H -0.022245 -0.022244 0.003615 -0.000018 -0.000018 -0.003011 7 H 0.495955 -0.023095 -0.003099 0.003455 -0.000470 -0.002931 8 H -0.023095 0.495958 -0.003097 -0.000471 0.003454 0.003738 9 C -0.003099 -0.003097 5.056427 0.386247 0.386244 -0.042354 10 H 0.003455 -0.000471 0.386247 0.471658 -0.020932 -0.002918 11 H -0.000470 0.003454 0.386244 -0.020932 0.471659 0.003579 12 C -0.002931 0.003738 -0.042354 -0.002918 0.003579 4.953226 13 H 0.000025 -0.000174 -0.006128 -0.000256 0.000103 0.387882 14 H 0.003106 0.000011 -0.001303 0.003119 0.000016 0.388591 15 H -0.000404 0.000032 0.003877 -0.000047 -0.000144 0.389952 16 N -0.028729 -0.028730 0.221234 -0.031022 -0.031023 0.229812 17 C 0.000126 0.000126 0.258825 -0.029262 -0.029255 -0.005726 18 N 0.000001 0.000001 -0.080164 -0.000375 -0.000374 -0.001584 13 14 15 16 17 18 1 C -0.002683 0.003663 -0.003284 0.229814 -0.005723 -0.001582 2 H -0.000363 0.000030 0.003273 -0.028144 0.000176 0.000025 3 H 0.000029 -0.000188 0.000030 -0.029745 -0.001203 -0.000019 4 H 0.002661 0.000029 -0.000363 -0.027983 0.009681 0.002225 5 C 0.003516 -0.002727 -0.002942 0.234964 0.004182 -0.000043 6 H -0.000007 -0.000379 0.002967 -0.028044 -0.000216 0.000000 7 H 0.000025 0.003106 -0.000404 -0.028729 0.000126 0.000001 8 H -0.000174 0.000011 0.000032 -0.028730 0.000126 0.000001 9 C -0.006128 -0.001303 0.003877 0.221234 0.258825 -0.080164 10 H -0.000256 0.003119 -0.000047 -0.031022 -0.029262 -0.000375 11 H 0.000103 0.000016 -0.000144 -0.031023 -0.029255 -0.000374 12 C 0.387882 0.388591 0.389952 0.229812 -0.005726 -0.001584 13 H 0.469177 -0.021644 -0.020524 -0.027986 0.009688 0.002228 14 H -0.021644 0.497754 -0.022774 -0.029745 -0.001205 -0.000019 15 H -0.020524 -0.022774 0.490774 -0.028144 0.000176 0.000025 16 N -0.027986 -0.029745 -0.028144 6.853274 -0.037543 -0.001096 17 C 0.009688 -0.001205 0.000176 -0.037543 4.680691 0.792325 18 N 0.002228 -0.000019 0.000025 -0.001096 0.792325 6.682900 Mulliken atomic charges: 1 1 C -0.208215 2 H 0.187525 3 H 0.183661 4 H 0.204461 5 C -0.194357 6 H 0.189829 7 H 0.185338 8 H 0.185336 9 C -0.088538 10 H 0.219513 11 H 0.219510 12 C -0.208200 13 H 0.204456 14 H 0.183664 15 H 0.187520 16 N -0.411165 17 C 0.354136 18 N -0.394474 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.366147 9 C 0.350484 12 C 0.367440 16 N -0.411165 17 C 0.354136 18 N -0.394474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1012.4702 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2947 Y= -0.1460 Z= -2.0361 Tot= 2.0625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3923 YY= -36.7286 ZZ= -40.1012 XY= -3.5596 XZ= 6.3050 YZ= 3.7272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0151 YY= 1.6788 ZZ= -1.6938 XY= -3.5596 XZ= 6.3050 YZ= 3.7272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.6321 YYY= 61.8243 ZZZ= -65.3895 XYY= 39.8038 XXY= 30.8488 XXZ= -35.1291 XZZ= 48.4041 YZZ= 29.8055 YYZ= -23.6934 XYZ= -10.9007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.0942 YYYY= -296.4925 ZZZZ= -401.8335 XXXY= -136.1830 XXXZ= 184.0818 YYYX= -122.1115 YYYZ= 80.0838 ZZZX= 173.9052 ZZZY= 92.4108 XXYY= -168.8219 XXZZ= -205.9414 YYZZ= -126.2336 XXYZ= 54.0096 YYXZ= 63.4924 ZZXY= -57.1346 N-N= 3.159051731726D+02 E-N=-1.330069333622D+03 KE= 3.033943367160D+02 1\1\GINC-CX1-29-4-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\25- Jan-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int= grid=ultrafine\\N(CH3)3CN+ Optimisation\\1,1\C,0.2322496224,0.43456643 14,1.2456143023\H,1.3212097621,0.4336709277,1.2045904456\H,-0.14223728 9,1.4586686572,1.2366807875\H,-0.111820917,-0.0856864277,2.139105671\C ,0.1729680368,0.4315148958,-1.2243959576\H,1.2626076485,0.4373368504,- 1.2348261514\H,-0.2045314203,-0.0957557006,-2.1009874533\H,-0.20427706 29,1.4543973642,-1.2061243928\C,-1.8162107874,-0.2895574848,0.02516948 45\H,-2.1514323235,-0.7881730749,-0.8885221717\H,-2.1512083361,0.75109 88558,0.0004474154\C,0.2320208781,-1.7088996286,0.0083865993\H,-0.1121 201517,-2.2222642108,0.9058205392\H,-0.1425994683,-2.2133668918,-0.882 8266536\H,1.3209893646,-1.6731127066,-0.0114071457\N,-0.2898391258,-0. 2878553638,0.0219092532\C,-2.3533002495,-0.9684172899,1.2007450047\N,- 2.7582095912,-1.511808783,2.1417375732\\Version=EM64L-G09RevC.01\HF=-3 06.3937605\RMSD=5.917e-09\RMSF=1.632e-07\Dipole=1.390528,0.8958649,-1. 5514803\Quadrupole=0.0111973,1.2481377,-1.259335,-2.6465109,4.6876149, 2.7710894\PG=C01 [X(C5H11N2)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 26 minutes 54.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 17:13:14 2013.