Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88954/Gau-1819.inp" -scrdir="/home/scan-user-1/run/88954/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626653.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ Optimization ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.07603 0.88294 -0.58389 H 1.84198 1.05334 0.1729 H 1.51097 0.38372 -1.44997 H 0.63005 1.83135 -0.88404 C -0.6119 0.67966 1.20078 H -1.04706 1.62828 0.88577 H -1.38534 0.03332 1.61611 C -1.06811 -0.24493 -1.038 H -0.61632 -0.73484 -1.90075 H -1.83915 -0.88376 -0.60692 H -1.49839 0.71185 -1.33441 C 0.60397 -1.3177 0.42108 H 1.37353 -1.12974 1.17001 H -0.18048 -1.94728 0.84138 H 1.04264 -1.80017 -0.45257 N 0.00003 -0.00002 -0.00002 C 0.41039 0.90861 2.17412 N 1.72978 0.7602 1.54318 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) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,16) 1.5094 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.0902 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0901 estimate D2E/DX2 ! ! R12 R(8,16) 1.5094 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0901 estimate D2E/DX2 ! ! R15 R(12,15) 1.0902 estimate D2E/DX2 ! ! R16 R(12,16) 1.5094 estimate D2E/DX2 ! ! R17 R(17,18) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.046 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0342 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8911 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0506 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8951 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8916 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0472 estimate D2E/DX2 ! ! A8 A(6,5,16) 108.8914 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.0433 estimate D2E/DX2 ! ! A10 A(7,5,16) 108.8888 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.0471 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.8907 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.0422 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0482 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.8974 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.0389 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8844 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.8975 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0395 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0471 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8807 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.0559 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8935 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8917 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4703 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4736 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4721 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4663 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.473 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.472 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.0211 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -179.984 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.9811 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.9754 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -59.9805 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.0225 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.966 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 60.0289 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.9681 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.1377 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -59.8616 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -179.8607 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -179.861 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 60.1397 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -59.8593 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -59.8601 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -179.8594 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 60.1415 estimate D2E/DX2 ! ! D19 D(6,5,17,18) -103.5722 estimate D2E/DX2 ! ! D20 D(7,5,17,18) 134.9913 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 15.71 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 59.9516 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 179.9489 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0514 estimate D2E/DX2 ! ! D25 D(10,8,16,1) 179.9479 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -60.0549 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9449 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -60.0597 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 59.9376 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9373 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 59.9872 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.0133 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 179.9911 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 179.9757 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 59.9752 estimate D2E/DX2 ! ! D36 D(14,12,16,8) -60.0204 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.0095 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.99 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 59.9945 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510966 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200779 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 6 0 -1.068108 -0.244932 -1.038004 9 1 0 -0.616321 -0.734842 -1.900751 10 1 0 -1.839153 -0.883759 -0.606922 11 1 0 -1.498387 0.711848 -1.334407 12 6 0 0.603967 -1.317695 0.421079 13 1 0 1.373527 -1.129743 1.170006 14 1 0 -0.180476 -1.947276 0.841384 15 1 0 1.042640 -1.800170 -0.452566 16 7 0 0.000025 -0.000020 -0.000020 17 6 0 0.410394 0.908606 2.174124 18 7 0 1.729782 0.760201 1.543179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464845 2.686574 3.408902 2.686130 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232285 3.680419 1.090172 8 C 2.464885 3.408871 2.686363 2.686705 2.464783 9 H 2.686153 3.679792 2.445351 3.028607 3.408861 10 H 3.408821 4.232163 3.679747 3.680430 2.686675 11 H 2.687041 3.680574 3.029394 2.446704 2.685901 12 C 2.464873 2.686277 2.686689 3.408882 2.464895 13 H 2.686175 2.445308 3.028819 3.679662 2.686414 14 H 3.408861 3.679796 3.680332 4.232260 2.686281 15 H 2.686530 3.028645 2.446127 3.680258 3.408904 16 N 1.509407 2.128911 2.128980 2.128926 1.509417 17 C 2.837313 2.464806 3.823717 3.201886 1.430000 18 N 2.228644 1.405768 3.024658 2.871960 2.367953 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 C 2.685193 2.687452 0.000000 9 H 3.678935 3.681005 1.090163 0.000000 10 H 3.027519 2.447216 1.090157 1.786474 0.000000 11 H 2.443914 3.029646 1.090148 1.786532 1.786426 12 C 3.408899 2.685272 2.464869 2.686953 2.685875 13 H 3.680587 3.027055 3.408780 3.680352 3.679578 14 H 3.679339 2.444311 2.686627 3.029730 2.445377 15 H 4.232286 3.679157 2.686403 2.446286 3.027931 16 N 2.128935 2.128904 1.509404 2.128996 2.128826 17 C 2.074117 2.074165 3.719460 4.512169 4.000906 18 N 2.982717 3.199634 3.937129 4.427190 4.479156 11 12 13 14 15 11 H 0.000000 12 C 3.408910 0.000000 13 H 4.232190 1.090156 0.000000 14 H 3.679932 1.090128 1.786415 0.000000 15 H 3.680312 1.090170 1.786533 1.786606 0.000000 16 N 2.128986 1.509416 2.128789 2.128931 2.128940 17 C 3.998993 2.840256 2.467943 3.206460 3.825794 18 N 4.324802 2.616146 1.959097 3.387039 3.318231 16 17 18 16 N 0.000000 17 C 2.391841 0.000000 18 N 2.439561 1.470000 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093904 -1.103141 -0.946232 2 1 0 0.952727 -1.348089 -0.764584 3 1 0 -0.719044 -1.978046 -0.766705 4 1 0 -0.223562 -0.755082 -1.971174 5 6 0 0.348090 1.216105 -0.238276 6 1 0 0.212555 1.547420 -1.267999 7 1 0 0.041757 2.003252 0.450951 8 6 0 -1.958228 0.346596 -0.240388 9 1 0 -2.568739 -0.539765 -0.066904 10 1 0 -2.248402 1.140683 0.447847 11 1 0 -2.073859 0.684273 -1.270449 12 6 0 -0.334446 -0.471064 1.424046 13 1 0 0.714148 -0.720847 1.586837 14 1 0 -0.636689 0.330123 2.098677 15 1 0 -0.957612 -1.350860 1.585583 16 7 0 -0.509623 -0.002907 -0.000202 17 6 0 1.716956 0.870674 -0.010718 18 7 0 1.857612 -0.592533 0.001249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1248906 2.4078428 2.2666287 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 329.2135584600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 3.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.204622567 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66067 -14.58656 -10.45522 -10.45142 -10.42644 Alpha occ. eigenvalues -- -10.42513 -10.41007 -1.22081 -1.04881 -0.97154 Alpha occ. eigenvalues -- -0.93528 -0.92101 -0.82737 -0.76628 -0.71856 Alpha occ. eigenvalues -- -0.71260 -0.69259 -0.65882 -0.62355 -0.61341 Alpha occ. eigenvalues -- -0.60141 -0.59729 -0.58923 -0.58746 -0.51985 Alpha occ. eigenvalues -- -0.47270 -0.45679 Alpha virt. eigenvalues -- -0.29144 -0.23742 -0.13024 -0.08635 -0.07965 Alpha virt. eigenvalues -- -0.07727 -0.05867 -0.03741 -0.03302 -0.02715 Alpha virt. eigenvalues -- -0.01834 -0.01537 -0.00185 0.00616 0.02406 Alpha virt. eigenvalues -- 0.03654 0.06469 0.11022 0.13131 0.27931 Alpha virt. eigenvalues -- 0.28072 0.29804 0.30873 0.31905 0.36213 Alpha virt. eigenvalues -- 0.38022 0.40387 0.41456 0.43148 0.46007 Alpha virt. eigenvalues -- 0.48544 0.53174 0.54314 0.55941 0.57348 Alpha virt. eigenvalues -- 0.59540 0.61126 0.62885 0.64841 0.66739 Alpha virt. eigenvalues -- 0.67405 0.68819 0.70220 0.71815 0.72325 Alpha virt. eigenvalues -- 0.73152 0.74252 0.75793 0.76692 0.78708 Alpha virt. eigenvalues -- 0.80295 0.84063 0.89703 1.01369 1.04534 Alpha virt. eigenvalues -- 1.16751 1.19138 1.22569 1.26265 1.27767 Alpha virt. eigenvalues -- 1.29608 1.34474 1.38355 1.49286 1.54183 Alpha virt. eigenvalues -- 1.57122 1.58283 1.60036 1.62807 1.64478 Alpha virt. eigenvalues -- 1.66285 1.67441 1.68651 1.71689 1.73776 Alpha virt. eigenvalues -- 1.75693 1.77725 1.81580 1.82888 1.84894 Alpha virt. eigenvalues -- 1.85314 1.86573 1.89803 1.90149 1.91471 Alpha virt. eigenvalues -- 1.93299 1.93872 1.95138 2.04203 2.08935 Alpha virt. eigenvalues -- 2.10262 2.12350 2.18149 2.19349 2.24723 Alpha virt. eigenvalues -- 2.29913 2.32353 2.35119 2.39239 2.41889 Alpha virt. eigenvalues -- 2.44312 2.44563 2.46791 2.49640 2.51113 Alpha virt. eigenvalues -- 2.57245 2.59113 2.61124 2.68829 2.69341 Alpha virt. eigenvalues -- 2.69613 2.73401 2.73861 2.76529 2.88689 Alpha virt. eigenvalues -- 2.99296 3.03101 3.05416 3.08283 3.19523 Alpha virt. eigenvalues -- 3.20979 3.22184 3.22382 3.25990 3.31145 Alpha virt. eigenvalues -- 3.34657 3.70269 3.96531 4.06778 4.32139 Alpha virt. eigenvalues -- 4.34937 4.36030 4.39988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118248 0.340860 0.374563 0.378367 -0.055611 -0.002156 2 H 0.340860 0.391557 -0.012486 -0.012957 -0.003614 -0.000260 3 H 0.374563 -0.012486 0.489873 -0.022793 0.004395 -0.000290 4 H 0.378367 -0.012957 -0.022793 0.493155 -0.001541 0.003237 5 C -0.055611 -0.003614 0.004395 -0.001541 4.986970 0.373952 6 H -0.002156 -0.000260 -0.000290 0.003237 0.373952 0.475573 7 H 0.004195 -0.000321 -0.000081 -0.000082 0.388219 -0.018800 8 C -0.040337 0.001090 -0.001914 -0.002170 -0.036875 -0.001142 9 H -0.004700 0.000203 0.002283 -0.000590 0.003329 0.000006 10 H 0.003991 -0.000168 0.000076 -0.000007 -0.003315 -0.000794 11 H -0.003374 0.000024 -0.000516 0.003400 -0.003133 0.003688 12 C -0.046894 -0.000510 -0.002803 0.003801 -0.049115 0.003744 13 H -0.004237 0.001787 -0.000440 0.000133 -0.006363 0.000129 14 H 0.003781 -0.000034 0.000015 -0.000175 -0.002302 0.000121 15 H -0.002458 -0.000080 0.001977 0.000068 0.003818 -0.000125 16 N 0.233394 -0.022767 -0.028064 -0.030226 0.205721 -0.027462 17 C 0.003859 -0.013812 0.000668 -0.001220 0.330052 -0.026744 18 N -0.079495 0.030316 0.000363 -0.001464 -0.022513 -0.002477 7 8 9 10 11 12 1 C 0.004195 -0.040337 -0.004700 0.003991 -0.003374 -0.046894 2 H -0.000321 0.001090 0.000203 -0.000168 0.000024 -0.000510 3 H -0.000081 -0.001914 0.002283 0.000076 -0.000516 -0.002803 4 H -0.000082 -0.002170 -0.000590 -0.000007 0.003400 0.003801 5 C 0.388219 -0.036875 0.003329 -0.003315 -0.003133 -0.049115 6 H -0.018800 -0.001142 0.000006 -0.000794 0.003688 0.003744 7 H 0.486137 -0.001362 -0.000044 0.003719 -0.000575 -0.002352 8 C -0.001362 4.926143 0.390836 0.390810 0.389715 -0.041455 9 H -0.000044 0.390836 0.491678 -0.022778 -0.022981 -0.003328 10 H 0.003719 0.390810 -0.022778 0.496563 -0.023560 -0.003674 11 H -0.000575 0.389715 -0.022981 -0.023560 0.502584 0.003988 12 C -0.002352 -0.041455 -0.003328 -0.003674 0.003988 5.014034 13 H -0.000952 0.002462 0.000093 0.000030 -0.000179 0.392712 14 H 0.002162 -0.002446 -0.000478 0.003246 0.000034 0.386831 15 H -0.000122 -0.002052 0.002955 -0.000551 0.000059 0.386546 16 N -0.039471 0.220239 -0.025026 -0.028832 -0.030246 0.226974 17 C -0.037099 0.005404 -0.000243 0.000034 0.000052 -0.008748 18 N 0.002871 0.003076 -0.000122 -0.000003 0.000014 -0.031833 13 14 15 16 17 18 1 C -0.004237 0.003781 -0.002458 0.233394 0.003859 -0.079495 2 H 0.001787 -0.000034 -0.000080 -0.022767 -0.013812 0.030316 3 H -0.000440 0.000015 0.001977 -0.028064 0.000668 0.000363 4 H 0.000133 -0.000175 0.000068 -0.030226 -0.001220 -0.001464 5 C -0.006363 -0.002302 0.003818 0.205721 0.330052 -0.022513 6 H 0.000129 0.000121 -0.000125 -0.027462 -0.026744 -0.002477 7 H -0.000952 0.002162 -0.000122 -0.039471 -0.037099 0.002871 8 C 0.002462 -0.002446 -0.002052 0.220239 0.005404 0.003076 9 H 0.000093 -0.000478 0.002955 -0.025026 -0.000243 -0.000122 10 H 0.000030 0.003246 -0.000551 -0.028832 0.000034 -0.000003 11 H -0.000179 0.000034 0.000059 -0.030246 0.000052 0.000014 12 C 0.392712 0.386831 0.386546 0.226974 -0.008748 -0.031833 13 H 0.435678 -0.019163 -0.017894 -0.026270 0.000274 0.006071 14 H -0.019163 0.503166 -0.021811 -0.031571 0.000105 0.000587 15 H -0.017894 -0.021811 0.497658 -0.030374 0.000397 0.000780 16 N -0.026270 -0.031571 -0.030374 6.935794 -0.041851 -0.047360 17 C 0.000274 0.000105 0.000397 -0.041851 5.169030 0.407082 18 N 0.006071 0.000587 0.000780 -0.047360 0.407082 7.043813 Mulliken charges: 1 1 C -0.221997 2 H 0.301173 3 H 0.195173 4 H 0.191062 5 C -0.112073 6 H 0.219800 7 H 0.213959 8 C -0.200023 9 H 0.188906 10 H 0.185214 11 H 0.181005 12 C -0.227919 13 H 0.236129 14 H 0.177931 15 H 0.181211 16 N -0.412605 17 C 0.212758 18 N -0.309705 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465412 5 C 0.321685 8 C 0.355102 12 C 0.367353 16 N -0.412605 17 C 0.212758 18 N -0.309705 Electronic spatial extent (au): = 674.3690 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1428 Y= 0.6755 Z= -0.6566 Tot= 4.2485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0613 YY= -34.5228 ZZ= -35.0003 XY= 0.8375 XZ= -0.4140 YZ= 0.0831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8665 YY= 1.6720 ZZ= 1.1945 XY= 0.8375 XZ= -0.4140 YZ= 0.0831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1608 YYY= -0.4926 ZZZ= -0.5442 XYY= -6.4042 XXY= 0.6656 XXZ= -1.1475 XZZ= -4.6383 YZZ= -0.7927 YYZ= -1.8121 XYZ= -0.2317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.5279 YYYY= -207.9821 ZZZZ= -176.4744 XXXY= -5.1688 XXXZ= 1.8634 YYYX= 1.3723 YYYZ= 3.5168 ZZZX= 0.0134 ZZZY= -2.1426 XXYY= -111.5575 XXZZ= -106.2383 YYZZ= -62.5716 XXYZ= -1.7359 YYXZ= -3.7871 ZZXY= -2.3210 N-N= 3.292135584600D+02 E-N=-1.356205268378D+03 KE= 3.032202409925D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027870019 -0.008600214 -0.038608303 2 1 0.013653820 0.004990223 -0.005826240 3 1 0.001476127 -0.001809944 0.001003804 4 1 0.000818102 0.001899224 0.001673293 5 6 -0.028538625 -0.003495764 -0.007073033 6 1 -0.006016542 0.002486787 -0.001040743 7 1 -0.006654934 -0.000702596 -0.003663331 8 6 -0.001227785 0.000143178 -0.001347990 9 1 -0.000727586 -0.000028453 0.000582668 10 1 -0.000002223 -0.000294146 0.000080271 11 1 -0.000359168 0.000514653 -0.000439254 12 6 0.000797382 -0.015319294 -0.003567061 13 1 -0.003679539 -0.007194176 -0.006463195 14 1 -0.001554411 -0.000209085 -0.001341323 15 1 -0.001699051 0.000491487 -0.001097903 16 7 -0.004928835 -0.004692025 -0.020031098 17 6 0.228593138 -0.016536314 -0.083231684 18 7 -0.162079852 0.048356457 0.170391122 ------------------------------------------------------------------- Cartesian Forces: Max 0.228593138 RMS 0.047432560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.242622114 RMS 0.047372958 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00245 0.01692 Eigenvalues --- 0.04745 0.04745 0.04746 0.05300 0.05831 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05833 Eigenvalues --- 0.05939 0.11215 0.13695 0.14390 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22095 Eigenvalues --- 0.25000 0.31409 0.31409 0.31410 0.31410 Eigenvalues --- 0.34792 0.34793 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34795 0.34795 0.34795 0.34796 Eigenvalues --- 0.34798 0.35740 0.40989 RFO step: Lambda=-3.30266321D-01 EMin= 2.44398319D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.13783740 RMS(Int)= 0.01485052 Iteration 2 RMS(Cart)= 0.01722402 RMS(Int)= 0.00038029 Iteration 3 RMS(Cart)= 0.00014023 RMS(Int)= 0.00037347 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00037347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00633 0.00000 0.00388 0.00388 2.06397 R2 2.06014 0.00063 0.00000 0.00038 0.00038 2.06052 R3 2.06011 0.00085 0.00000 0.00052 0.00052 2.06064 R4 2.85237 0.00559 0.00000 0.00361 0.00361 2.85598 R5 2.06012 0.00487 0.00000 0.00299 0.00299 2.06311 R6 2.06013 0.00374 0.00000 0.00229 0.00229 2.06242 R7 2.85239 0.06326 0.00000 0.04085 0.04085 2.89324 R8 2.70231 0.11197 0.00000 0.06295 0.06295 2.76526 R9 2.06011 -0.00075 0.00000 -0.00046 -0.00046 2.05965 R10 2.06010 0.00021 0.00000 0.00013 0.00013 2.06023 R11 2.06008 0.00071 0.00000 0.00044 0.00044 2.06052 R12 2.85236 0.00236 0.00000 0.00152 0.00152 2.85388 R13 2.06010 -0.00828 0.00000 -0.00508 -0.00508 2.05502 R14 2.06004 0.00073 0.00000 0.00045 0.00045 2.06049 R15 2.06012 -0.00002 0.00000 -0.00002 -0.00002 2.06011 R16 2.85238 0.01347 0.00000 0.00870 0.00870 2.86108 R17 2.77790 -0.22348 0.00000 -0.13523 -0.13523 2.64267 A1 1.92067 -0.00864 0.00000 -0.00752 -0.00751 1.91316 A2 1.92046 -0.00687 0.00000 -0.00536 -0.00539 1.91507 A3 1.90051 0.02042 0.00000 0.01747 0.01746 1.91797 A4 1.92075 0.00133 0.00000 0.00084 0.00084 1.92158 A5 1.90058 -0.00489 0.00000 -0.00438 -0.00438 1.89620 A6 1.90052 -0.00103 0.00000 -0.00078 -0.00080 1.89972 A7 1.92069 0.01666 0.00000 0.00438 0.00213 1.92281 A8 1.90051 -0.04339 0.00000 -0.03011 -0.03095 1.86956 A9 1.92062 -0.05878 0.00000 -0.04042 -0.04164 1.87898 A10 1.90047 -0.05912 0.00000 -0.04570 -0.04532 1.85515 A11 1.92068 -0.06639 0.00000 -0.04968 -0.04921 1.87148 A12 1.90050 0.21343 0.00000 0.16344 0.16368 2.06418 A13 1.92060 -0.00033 0.00000 -0.00032 -0.00032 1.92028 A14 1.92070 -0.00025 0.00000 -0.00018 -0.00018 1.92053 A15 1.90062 0.00051 0.00000 0.00043 0.00043 1.90105 A16 1.92054 0.00000 0.00000 0.00001 0.00001 1.92055 A17 1.90039 -0.00032 0.00000 -0.00029 -0.00029 1.90010 A18 1.90062 0.00040 0.00000 0.00036 0.00036 1.90098 A19 1.92055 -0.00167 0.00000 -0.00105 -0.00105 1.91950 A20 1.92068 -0.00238 0.00000 -0.00188 -0.00188 1.91881 A21 1.90033 0.01040 0.00000 0.00907 0.00907 1.90940 A22 1.92084 0.00054 0.00000 -0.00005 -0.00006 1.92078 A23 1.90055 -0.00284 0.00000 -0.00248 -0.00249 1.89806 A24 1.90052 -0.00396 0.00000 -0.00354 -0.00354 1.89698 A25 1.91062 0.02474 0.00000 0.02459 0.02440 1.93502 A26 1.91067 -0.01583 0.00000 -0.01623 -0.01610 1.89458 A27 1.91065 0.00330 0.00000 0.00509 0.00482 1.91547 A28 1.91055 -0.01632 0.00000 -0.01652 -0.01638 1.89417 A29 1.91066 0.00504 0.00000 0.00677 0.00651 1.91718 A30 1.91065 -0.00093 0.00000 -0.00369 -0.00367 1.90697 A31 1.91063 0.24262 0.00000 0.17399 0.17399 2.08462 D1 1.04757 0.01509 0.00000 0.01667 0.01678 1.06435 D2 -3.14131 0.00056 0.00000 0.00156 0.00152 -3.13979 D3 -1.04687 -0.00826 0.00000 -0.00979 -0.00983 -1.05670 D4 -3.14116 0.01382 0.00000 0.01531 0.01540 -3.12576 D5 -1.04686 -0.00071 0.00000 0.00020 0.00015 -1.04671 D6 1.04759 -0.00953 0.00000 -0.01115 -0.01120 1.03639 D7 -1.04660 0.01192 0.00000 0.01328 0.01337 -1.03324 D8 1.04770 -0.00261 0.00000 -0.00184 -0.00189 1.04581 D9 -3.14104 -0.01143 0.00000 -0.01318 -0.01324 3.12891 D10 1.04960 0.00688 0.00000 0.00436 0.00413 1.05373 D11 -1.04478 0.02111 0.00000 0.01930 0.01921 -1.02557 D12 -3.13916 0.02916 0.00000 0.02979 0.02974 -3.10942 D13 -3.13917 -0.03368 0.00000 -0.03527 -0.03486 3.10915 D14 1.04964 -0.01945 0.00000 -0.02033 -0.01978 1.02986 D15 -1.04474 -0.01141 0.00000 -0.00983 -0.00925 -1.05399 D16 -1.04476 -0.02268 0.00000 -0.02569 -0.02618 -1.07094 D17 -3.13914 -0.00845 0.00000 -0.01075 -0.01110 3.13295 D18 1.04967 -0.00040 0.00000 -0.00026 -0.00057 1.04909 D19 -1.80768 -0.02725 0.00000 -0.02224 -0.02117 -1.82885 D20 2.35604 0.03341 0.00000 0.03092 0.02964 2.38568 D21 0.27419 0.01495 0.00000 0.01661 0.01683 0.29102 D22 1.04635 -0.00537 0.00000 -0.00507 -0.00514 1.04122 D23 3.14070 0.00524 0.00000 0.00499 0.00505 -3.13743 D24 -1.04809 0.00086 0.00000 0.00090 0.00090 -1.04719 D25 3.14068 -0.00566 0.00000 -0.00537 -0.00544 3.13524 D26 -1.04815 0.00496 0.00000 0.00468 0.00475 -1.04341 D27 1.04624 0.00057 0.00000 0.00059 0.00060 1.04683 D28 -1.04824 -0.00561 0.00000 -0.00532 -0.00539 -1.05363 D29 1.04611 0.00500 0.00000 0.00473 0.00480 1.05091 D30 3.14050 0.00062 0.00000 0.00064 0.00065 3.14114 D31 1.04697 0.01696 0.00000 0.01786 0.01782 1.06480 D32 -1.04743 -0.01845 0.00000 -0.01951 -0.01948 -1.06691 D33 3.14144 -0.00098 0.00000 -0.00116 -0.00116 3.14027 D34 3.14117 0.01941 0.00000 0.02049 0.02045 -3.12156 D35 1.04676 -0.01599 0.00000 -0.01688 -0.01685 1.02991 D36 -1.04755 0.00147 0.00000 0.00147 0.00146 -1.04609 D37 -1.04736 0.01603 0.00000 0.01687 0.01684 -1.03053 D38 3.14142 -0.01938 0.00000 -0.02051 -0.02047 3.12095 D39 1.04710 -0.00191 0.00000 -0.00216 -0.00215 1.04495 Item Value Threshold Converged? Maximum Force 0.242622 0.000450 NO RMS Force 0.047373 0.000300 NO Maximum Displacement 1.070779 0.001800 NO RMS Displacement 0.143807 0.001200 NO Predicted change in Energy=-1.251110D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083338 0.847732 -0.675553 2 1 0 1.898609 1.022731 0.029872 3 1 0 1.465599 0.329708 -1.555586 4 1 0 0.636813 1.799395 -0.965415 5 6 0 -0.567472 0.677932 1.201327 6 1 0 -1.011221 1.615986 0.862123 7 1 0 -1.342480 0.012012 1.584775 8 6 0 -1.087230 -0.238158 -1.031363 9 1 0 -0.675408 -0.734223 -1.910138 10 1 0 -1.853238 -0.864573 -0.573733 11 1 0 -1.511552 0.726457 -1.311356 12 6 0 0.616286 -1.348727 0.363701 13 1 0 1.416114 -1.189449 1.083070 14 1 0 -0.167045 -1.963720 0.807626 15 1 0 1.010769 -1.833291 -0.529627 16 7 0 0.021705 -0.013488 -0.031102 17 6 0 0.327975 0.988124 2.316333 18 7 0 1.711058 0.980385 2.109811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092206 0.000000 3 H 1.090381 1.783664 0.000000 4 H 1.090443 1.784918 1.787503 0.000000 5 C 2.505331 2.751862 3.443139 2.720799 0.000000 6 H 2.709583 3.084105 3.692488 2.467701 1.091750 7 H 3.419372 3.734158 4.224702 3.689960 1.091385 8 C 2.452983 3.410468 2.667249 2.669886 2.468659 9 H 2.668327 3.670979 2.416933 3.005601 3.418632 10 H 3.400858 4.242948 3.661287 3.667491 2.680178 11 H 2.674399 3.676394 3.013385 2.426179 2.684626 12 C 2.474392 2.716543 2.687403 3.417256 2.492036 13 H 2.711753 2.497152 3.045126 3.706318 2.726850 14 H 3.415778 3.713585 3.675610 4.236849 2.700679 15 H 2.685973 3.042723 2.436807 3.677793 3.434136 16 N 1.511318 2.144816 2.127596 2.130221 1.531037 17 C 3.088958 2.774165 4.088944 3.394615 1.463312 18 N 2.858300 2.088807 3.730786 3.358838 2.471542 6 7 8 9 10 6 H 0.000000 7 H 1.790165 0.000000 8 C 2.651211 2.640439 0.000000 9 H 3.649888 3.635419 1.089918 0.000000 10 H 2.987281 2.385043 1.090225 1.786128 0.000000 11 H 2.401167 2.987740 1.090380 1.786411 1.786676 12 C 3.418585 2.679440 2.466076 2.686342 2.685468 13 H 3.716348 3.050420 3.412113 3.679809 3.679567 14 H 3.678301 2.426752 2.684434 3.025944 2.441214 15 H 4.233548 3.662461 2.682869 2.440687 3.023723 16 N 2.126023 2.114878 1.510210 2.129835 2.129367 17 C 2.074219 2.068428 3.835837 4.672934 4.067267 18 N 3.061293 3.246153 4.379753 4.979467 4.827990 11 12 13 14 15 11 H 0.000000 12 C 3.411730 0.000000 13 H 4.239718 1.087468 0.000000 14 H 3.678972 1.090364 1.783748 0.000000 15 H 3.677705 1.090163 1.783152 1.786757 0.000000 16 N 2.130128 1.514020 2.137438 2.131313 2.130366 17 C 4.075838 3.058883 2.728884 3.351810 4.065228 18 N 4.706812 3.110014 2.418547 3.727025 3.920946 16 17 18 16 N 0.000000 17 C 2.570502 0.000000 18 N 2.902621 1.398439 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346485 -1.137182 -0.980987 2 1 0 0.649020 -1.559816 -0.828456 3 1 0 -1.100281 -1.908102 -0.818486 4 1 0 -0.427202 -0.741796 -1.994012 5 6 0 0.435721 1.110173 -0.197258 6 1 0 0.310435 1.480997 -1.216430 7 1 0 0.176498 1.889644 0.521316 8 6 0 -1.967229 0.545555 -0.233519 9 1 0 -2.699280 -0.248920 -0.089183 10 1 0 -2.146816 1.352321 0.477443 11 1 0 -2.025544 0.926529 -1.253512 12 6 0 -0.494615 -0.544885 1.416899 13 1 0 0.500032 -0.949665 1.588419 14 1 0 -0.688732 0.273183 2.111144 15 1 0 -1.241875 -1.328384 1.544120 16 7 0 -0.584398 -0.014010 0.001848 17 6 0 1.853483 0.800921 -0.008587 18 7 0 2.271326 -0.533629 -0.004942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1324113 2.0533794 1.9580941 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3946317693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 3.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 -0.014474 0.000215 0.031491 Ang= -3.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.286134679 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001360141 0.000823409 -0.001910999 2 1 -0.001057568 -0.001034347 -0.001112880 3 1 -0.000850439 -0.000431447 0.000271017 4 1 -0.000344851 0.000058770 -0.000201402 5 6 -0.031229866 -0.002787130 0.004701009 6 1 -0.005304609 -0.000018220 -0.001047930 7 1 -0.007166692 0.000965007 -0.005302960 8 6 -0.004135095 0.001196794 0.002735750 9 1 0.000705748 0.000203032 0.000939882 10 1 -0.000250691 -0.000257303 -0.000336838 11 1 -0.000087509 -0.000006734 -0.000403775 12 6 -0.000070109 -0.002289839 -0.001289025 13 1 0.000432272 0.000872454 0.000107783 14 1 -0.000534729 -0.000127889 -0.000451291 15 1 -0.000682324 0.000568648 -0.000262702 16 7 0.012416642 -0.000708221 0.001432372 17 6 0.261947053 -0.004727254 -0.057926512 18 7 -0.225147376 0.007700271 0.060058502 ------------------------------------------------------------------- Cartesian Forces: Max 0.261947053 RMS 0.048623865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231587362 RMS 0.026158060 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.15D-02 DEPred=-1.25D-01 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4283D-01 Trust test= 6.52D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18749246 RMS(Int)= 0.03718258 Iteration 2 RMS(Cart)= 0.09900244 RMS(Int)= 0.01626730 Iteration 3 RMS(Cart)= 0.01664579 RMS(Int)= 0.00219462 Iteration 4 RMS(Cart)= 0.00024450 RMS(Int)= 0.00219128 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00219128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06397 -0.00167 0.00776 0.00000 0.00776 2.07173 R2 2.06052 -0.00031 0.00077 0.00000 0.00077 2.06129 R3 2.06064 0.00025 0.00105 0.00000 0.00105 2.06169 R4 2.85598 0.00030 0.00722 0.00000 0.00722 2.86320 R5 2.06311 0.00246 0.00597 0.00000 0.00597 2.06908 R6 2.06242 0.00264 0.00458 0.00000 0.00458 2.06700 R7 2.89324 0.00356 0.08171 0.00000 0.08171 2.97495 R8 2.76526 0.02477 0.12590 0.00000 0.12590 2.89116 R9 2.05965 -0.00058 -0.00093 0.00000 -0.00093 2.05872 R10 2.06023 0.00018 0.00026 0.00000 0.00026 2.06048 R11 2.06052 0.00013 0.00088 0.00000 0.00088 2.06140 R12 2.85388 0.00065 0.00305 0.00000 0.00305 2.85693 R13 2.05502 0.00052 -0.01016 0.00000 -0.01016 2.04486 R14 2.06049 0.00027 0.00089 0.00000 0.00089 2.06138 R15 2.06011 -0.00028 -0.00003 0.00000 -0.00003 2.06008 R16 2.86108 0.00003 0.01740 0.00000 0.01740 2.87849 R17 2.64267 -0.23159 -0.27046 0.00000 -0.27046 2.37220 A1 1.91316 0.00050 -0.01502 0.00000 -0.01494 1.89822 A2 1.91507 0.00053 -0.01077 0.00000 -0.01095 1.90412 A3 1.91797 -0.00012 0.03491 0.00000 0.03487 1.95283 A4 1.92158 0.00044 0.00168 0.00000 0.00165 1.92323 A5 1.89620 -0.00140 -0.00875 0.00000 -0.00873 1.88748 A6 1.89972 0.00003 -0.00159 0.00000 -0.00170 1.89802 A7 1.92281 -0.00330 0.00426 0.00000 -0.00887 1.91394 A8 1.86956 -0.00003 -0.06190 0.00000 -0.06812 1.80144 A9 1.87898 0.00137 -0.08327 0.00000 -0.09055 1.78843 A10 1.85515 -0.00250 -0.09064 0.00000 -0.08805 1.76709 A11 1.87148 0.00474 -0.09841 0.00000 -0.09522 1.77625 A12 2.06418 -0.00071 0.32736 0.00000 0.32714 2.39132 A13 1.92028 0.00025 -0.00064 0.00000 -0.00064 1.91964 A14 1.92053 0.00033 -0.00036 0.00000 -0.00036 1.92017 A15 1.90105 -0.00185 0.00086 0.00000 0.00086 1.90191 A16 1.92055 -0.00025 0.00002 0.00000 0.00002 1.92056 A17 1.90010 0.00084 -0.00059 0.00000 -0.00059 1.89951 A18 1.90098 0.00067 0.00072 0.00000 0.00072 1.90171 A19 1.91950 0.00080 -0.00211 0.00000 -0.00212 1.91738 A20 1.91881 0.00085 -0.00375 0.00000 -0.00372 1.91508 A21 1.90940 -0.00081 0.01814 0.00000 0.01815 1.92755 A22 1.92078 0.00029 -0.00011 0.00000 -0.00018 1.92060 A23 1.89806 -0.00011 -0.00497 0.00000 -0.00501 1.89306 A24 1.89698 -0.00107 -0.00709 0.00000 -0.00710 1.88988 A25 1.93502 0.00282 0.04881 0.00000 0.04773 1.98275 A26 1.89458 0.00056 -0.03220 0.00000 -0.03138 1.86320 A27 1.91547 -0.00157 0.00963 0.00000 0.00801 1.92348 A28 1.89417 -0.00448 -0.03276 0.00000 -0.03190 1.86227 A29 1.91718 0.00197 0.01302 0.00000 0.01152 1.92870 A30 1.90697 0.00063 -0.00735 0.00000 -0.00728 1.89970 A31 2.08462 0.07115 0.34797 0.00000 0.34797 2.43259 D1 1.06435 0.00271 0.03356 0.00000 0.03419 1.09853 D2 -3.13979 -0.00075 0.00305 0.00000 0.00285 -3.13694 D3 -1.05670 -0.00057 -0.01966 0.00000 -0.01988 -1.07658 D4 -3.12576 0.00239 0.03081 0.00000 0.03134 -3.09442 D5 -1.04671 -0.00106 0.00030 0.00000 0.00000 -1.04671 D6 1.03639 -0.00088 -0.02241 0.00000 -0.02273 1.01365 D7 -1.03324 0.00211 0.02673 0.00000 0.02725 -1.00598 D8 1.04581 -0.00134 -0.00378 0.00000 -0.00408 1.04173 D9 3.12891 -0.00116 -0.02649 0.00000 -0.02681 3.10209 D10 1.05373 0.00119 0.00825 0.00000 0.00660 1.06033 D11 -1.02557 0.00162 0.03843 0.00000 0.03765 -0.98792 D12 -3.10942 0.00239 0.05948 0.00000 0.05887 -3.05056 D13 3.10915 -0.00389 -0.06973 0.00000 -0.06753 3.04163 D14 1.02986 -0.00346 -0.03955 0.00000 -0.03648 0.99338 D15 -1.05399 -0.00269 -0.01850 0.00000 -0.01527 -1.06926 D16 -1.07094 -0.00012 -0.05237 0.00000 -0.05483 -1.12577 D17 3.13295 0.00031 -0.02219 0.00000 -0.02378 3.10917 D18 1.04909 0.00107 -0.00114 0.00000 -0.00257 1.04653 D19 -1.82885 -0.00059 -0.04235 0.00000 -0.03609 -1.86494 D20 2.38568 0.00005 0.05928 0.00000 0.05236 2.43804 D21 0.29102 0.00001 0.03366 0.00000 0.03432 0.32534 D22 1.04122 -0.00074 -0.01027 0.00000 -0.01069 1.03053 D23 -3.13743 0.00035 0.01011 0.00000 0.01050 -3.12693 D24 -1.04719 0.00046 0.00180 0.00000 0.00182 -1.04537 D25 3.13524 -0.00104 -0.01089 0.00000 -0.01130 3.12394 D26 -1.04341 0.00006 0.00950 0.00000 0.00989 -1.03352 D27 1.04683 0.00016 0.00119 0.00000 0.00121 1.04804 D28 -1.05363 -0.00045 -0.01079 0.00000 -0.01120 -1.06483 D29 1.05091 0.00065 0.00960 0.00000 0.00999 1.06089 D30 3.14114 0.00075 0.00129 0.00000 0.00131 -3.14073 D31 1.06480 0.00103 0.03565 0.00000 0.03539 1.10018 D32 -1.06691 -0.00275 -0.03896 0.00000 -0.03872 -1.10563 D33 3.14027 0.00115 -0.00233 0.00000 -0.00233 3.13794 D34 -3.12156 0.00145 0.04091 0.00000 0.04064 -3.08093 D35 1.02991 -0.00232 -0.03370 0.00000 -0.03347 0.99644 D36 -1.04609 0.00158 0.00293 0.00000 0.00292 -1.04317 D37 -1.03053 0.00112 0.03367 0.00000 0.03344 -0.99708 D38 3.12095 -0.00266 -0.04094 0.00000 -0.04066 3.08029 D39 1.04495 0.00124 -0.00431 0.00000 -0.00427 1.04067 Item Value Threshold Converged? Maximum Force 0.231587 0.000450 NO RMS Force 0.026158 0.000300 NO Maximum Displacement 1.800878 0.001800 NO RMS Displacement 0.274372 0.001200 NO Predicted change in Energy=-8.993984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111412 0.771871 -0.857891 2 1 0 2.026378 0.940889 -0.278085 3 1 0 1.366826 0.219802 -1.763320 4 1 0 0.669482 1.735301 -1.116300 5 6 0 -0.418718 0.675437 1.223820 6 1 0 -0.878264 1.593576 0.843465 7 1 0 -1.198478 -0.016921 1.554029 8 6 0 -1.108415 -0.206951 -0.984694 9 1 0 -0.797503 -0.713362 -1.897786 10 1 0 -1.858461 -0.803450 -0.464593 11 1 0 -1.513233 0.777556 -1.223037 12 6 0 0.656809 -1.414767 0.247643 13 1 0 1.522183 -1.324169 0.890949 14 1 0 -0.118911 -1.994677 0.749525 15 1 0 0.941482 -1.900629 -0.685801 16 7 0 0.092970 -0.038782 -0.082475 17 6 0 0.177914 1.132213 2.556521 18 7 0 1.299147 1.381898 3.062795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096314 0.000000 3 H 1.090788 1.777891 0.000000 4 H 1.090997 1.781815 1.789319 0.000000 5 C 2.585366 2.881784 3.509811 2.789920 0.000000 6 H 2.743833 3.181323 3.704458 2.501256 1.094912 7 H 3.431492 3.830631 4.200193 3.700029 1.093811 8 C 2.429362 3.412295 2.629676 2.636395 2.476251 9 H 2.632728 3.651613 2.360762 2.959513 3.437537 10 H 3.384740 4.262566 3.624391 3.641494 2.666590 11 H 2.649930 3.667214 2.982908 2.385983 2.682443 12 C 2.492039 2.775108 2.686989 3.432700 2.545315 13 H 2.760536 2.598334 3.074594 3.757194 2.806479 14 H 3.428012 3.778332 3.664112 4.244479 2.728433 15 H 2.683421 3.068787 2.416235 3.671417 3.483233 16 N 1.515141 2.176254 2.124809 2.132729 1.574275 17 C 3.558015 3.389456 4.572421 3.754327 1.529937 18 N 3.972298 3.447438 4.964517 4.241015 2.613805 6 7 8 9 10 6 H 0.000000 7 H 1.789172 0.000000 8 C 2.576243 2.547417 0.000000 9 H 3.583705 3.544126 1.089429 0.000000 10 H 2.901299 2.264738 1.090360 1.785438 0.000000 11 H 2.310737 2.905573 1.090843 1.786167 1.787177 12 C 3.429516 2.665090 2.468499 2.685118 2.684691 13 H 3.778576 3.090399 3.418517 3.678461 3.679320 14 H 3.668924 2.392532 2.680037 3.018362 2.432927 15 H 4.226062 3.625551 2.675810 2.429523 3.015363 16 N 2.113115 2.084817 1.511822 2.131514 2.130449 17 C 2.064686 2.054252 3.998525 4.919190 4.125620 18 N 3.116304 3.235923 4.970207 5.778704 5.214278 11 12 13 14 15 11 H 0.000000 12 C 3.417347 0.000000 13 H 4.254402 1.082092 0.000000 14 H 3.677011 1.090835 1.778418 0.000000 15 H 3.672455 1.090147 1.776419 1.787020 0.000000 16 N 2.132412 1.523229 2.154629 2.136034 2.133178 17 C 4.155817 3.470931 3.258067 3.623642 4.504866 18 N 5.161692 4.019828 3.476990 4.331670 4.995486 16 17 18 16 N 0.000000 17 C 2.888381 0.000000 18 N 3.655943 1.255316 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852580 -1.101216 -1.057348 2 1 0 -0.062533 -1.857497 -0.981389 3 1 0 -1.818968 -1.588623 -0.921895 4 1 0 -0.802734 -0.630410 -2.040267 5 6 0 0.617357 0.805728 -0.115559 6 1 0 0.536744 1.264367 -1.106509 7 1 0 0.462009 1.565833 0.655499 8 6 0 -1.853711 0.940408 -0.202182 9 1 0 -2.796363 0.401793 -0.111870 10 1 0 -1.795401 1.719688 0.558219 11 1 0 -1.769285 1.381210 -1.196418 12 6 0 -0.833156 -0.643786 1.392272 13 1 0 -0.028697 -1.346357 1.565949 14 1 0 -0.790338 0.158379 2.130256 15 1 0 -1.791766 -1.159019 1.455686 16 7 0 -0.712046 -0.028993 0.003896 17 6 0 2.119460 0.541372 0.004892 18 7 0 2.922490 -0.423064 -0.023856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2571307 1.5746095 1.5421141 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.1990985076 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 4.06D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997279 -0.032643 0.001391 0.066076 Ang= -8.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.330048550 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007101898 0.004158167 0.005280589 2 1 -0.005420981 -0.002902909 0.002572607 3 1 -0.001237292 0.000399562 0.000091613 4 1 -0.000482628 -0.000655237 -0.000200251 5 6 -0.048199908 0.010739930 0.021258746 6 1 -0.004870509 -0.003964207 -0.001778717 7 1 -0.006514276 0.003614896 -0.006939678 8 6 -0.006586459 0.001931480 0.007455736 9 1 0.002286115 -0.000121732 0.000916277 10 1 -0.000471037 -0.000088059 -0.000952806 11 1 -0.000008210 -0.000682216 -0.000258006 12 6 -0.004883116 0.002142068 -0.002594534 13 1 0.003940714 0.003999223 0.003463457 14 1 0.000001575 0.000123552 -0.000423959 15 1 -0.000450503 0.000072540 -0.000093593 16 7 0.028777866 -0.000014864 0.015805345 17 6 0.170923872 0.006020672 -0.000919015 18 7 -0.133907122 -0.024772865 -0.042683813 ------------------------------------------------------------------- Cartesian Forces: Max 0.170923872 RMS 0.031641956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141737307 RMS 0.019286580 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00245 0.01691 Eigenvalues --- 0.02598 0.04147 0.05114 0.05158 0.05530 Eigenvalues --- 0.05689 0.05819 0.05833 0.05861 0.05877 Eigenvalues --- 0.05909 0.14017 0.14061 0.14666 0.15254 Eigenvalues --- 0.15708 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16271 Eigenvalues --- 0.25903 0.31406 0.31409 0.31410 0.31646 Eigenvalues --- 0.34787 0.34792 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34796 0.34798 Eigenvalues --- 0.34798 0.37477 0.42926 RFO step: Lambda=-8.58064173D-02 EMin= 2.44411468D-03 Quartic linear search produced a step of 0.22464. Iteration 1 RMS(Cart)= 0.06610248 RMS(Int)= 0.02087494 Iteration 2 RMS(Cart)= 0.02191869 RMS(Int)= 0.00088248 Iteration 3 RMS(Cart)= 0.00053409 RMS(Int)= 0.00082026 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00082026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07173 -0.00362 0.00174 -0.00797 -0.00623 2.06550 R2 2.06129 -0.00056 0.00017 -0.00129 -0.00112 2.06017 R3 2.06169 -0.00033 0.00024 -0.00088 -0.00065 2.06104 R4 2.86320 -0.00346 0.00162 -0.00943 -0.00780 2.85540 R5 2.06908 -0.00066 0.00134 -0.00206 -0.00072 2.06836 R6 2.06700 0.00026 0.00103 0.00019 0.00122 2.06822 R7 2.97495 -0.02224 0.01835 -0.05533 -0.03697 2.93797 R8 2.89116 -0.02914 0.02828 -0.06112 -0.03284 2.85832 R9 2.05872 -0.00006 -0.00021 -0.00005 -0.00025 2.05847 R10 2.06048 -0.00008 0.00006 -0.00026 -0.00020 2.06028 R11 2.06140 -0.00056 0.00020 -0.00148 -0.00128 2.06011 R12 2.85693 -0.00059 0.00068 -0.00162 -0.00093 2.85600 R13 2.04486 0.00555 -0.00228 0.01355 0.01127 2.05613 R14 2.06138 -0.00026 0.00020 -0.00072 -0.00052 2.06086 R15 2.06008 -0.00007 -0.00001 -0.00006 -0.00007 2.06001 R16 2.87849 -0.00616 0.00391 -0.01573 -0.01182 2.86666 R17 2.37220 -0.14174 -0.06076 -0.32224 -0.38300 1.98920 A1 1.89822 0.00358 -0.00336 0.01444 0.01107 1.90928 A2 1.90412 0.00318 -0.00246 0.01137 0.00884 1.91296 A3 1.95283 -0.00816 0.00783 -0.03443 -0.02664 1.92619 A4 1.92323 -0.00005 0.00037 0.00150 0.00185 1.92508 A5 1.88748 0.00079 -0.00196 0.00434 0.00237 1.88984 A6 1.89802 0.00065 -0.00038 0.00281 0.00238 1.90040 A7 1.91394 -0.00894 -0.00199 -0.02956 -0.03578 1.87816 A8 1.80144 0.01996 -0.01530 0.05679 0.04085 1.84229 A9 1.78843 0.02800 -0.02034 0.08915 0.06680 1.85523 A10 1.76709 0.01786 -0.01978 0.05528 0.03768 1.80478 A11 1.77625 0.02822 -0.02139 0.09868 0.07841 1.85467 A12 2.39132 -0.08074 0.07349 -0.25655 -0.18185 2.20946 A13 1.91964 0.00066 -0.00014 0.00195 0.00185 1.92148 A14 1.92017 0.00102 -0.00008 0.00338 0.00330 1.92346 A15 1.90191 -0.00424 0.00019 -0.02031 -0.02010 1.88181 A16 1.92056 -0.00067 0.00000 -0.00079 -0.00085 1.91971 A17 1.89951 0.00211 -0.00013 0.01027 0.01012 1.90964 A18 1.90171 0.00109 0.00016 0.00541 0.00554 1.90725 A19 1.91738 0.00192 -0.00048 0.00736 0.00686 1.92425 A20 1.91508 0.00212 -0.00084 0.00857 0.00772 1.92281 A21 1.92755 -0.00531 0.00408 -0.02278 -0.01872 1.90884 A22 1.92060 -0.00005 -0.00004 0.00100 0.00095 1.92155 A23 1.89306 0.00070 -0.00112 0.00281 0.00167 1.89472 A24 1.88988 0.00056 -0.00159 0.00283 0.00122 1.89109 A25 1.98275 -0.00407 0.01072 -0.02254 -0.01185 1.97090 A26 1.86320 0.00553 -0.00705 0.03024 0.02321 1.88641 A27 1.92348 -0.00124 0.00180 -0.00298 -0.00156 1.92192 A28 1.86227 -0.00190 -0.00717 -0.01204 -0.01900 1.84327 A29 1.92870 0.00175 0.00259 0.00233 0.00469 1.93338 A30 1.89970 0.00019 -0.00163 0.00689 0.00518 1.90488 A31 2.43259 0.03929 0.07817 0.15928 0.23745 2.67004 D1 1.09853 -0.00049 0.00768 -0.00467 0.00316 1.10169 D2 -3.13694 -0.00154 0.00064 -0.01261 -0.01205 3.13419 D3 -1.07658 0.00121 -0.00447 0.01147 0.00699 -1.06959 D4 -3.09442 -0.00050 0.00704 -0.00489 0.00228 -3.09214 D5 -1.04671 -0.00155 0.00000 -0.01284 -0.01293 -1.05964 D6 1.01365 0.00120 -0.00511 0.01125 0.00610 1.01976 D7 -1.00598 0.00026 0.00612 0.00101 0.00725 -0.99873 D8 1.04173 -0.00079 -0.00092 -0.00693 -0.00796 1.03377 D9 3.10209 0.00196 -0.00602 0.01715 0.01107 3.11317 D10 1.06033 -0.00018 0.00148 0.00114 0.00254 1.06287 D11 -0.98792 -0.00345 0.00846 -0.01551 -0.00715 -0.99506 D12 -3.05056 -0.00351 0.01322 -0.01797 -0.00476 -3.05531 D13 3.04163 0.00270 -0.01517 0.00640 -0.00820 3.03343 D14 0.99338 -0.00057 -0.00820 -0.01024 -0.01789 0.97549 D15 -1.06926 -0.00063 -0.00343 -0.01270 -0.01550 -1.08476 D16 -1.12577 0.00428 -0.01232 0.02484 0.01198 -1.11379 D17 3.10917 0.00101 -0.00534 0.00819 0.00229 3.11146 D18 1.04653 0.00095 -0.00058 0.00573 0.00469 1.05121 D19 -1.86494 0.00493 -0.00811 0.02339 0.01846 -1.84648 D20 2.43804 -0.00387 0.01176 -0.00638 0.00141 2.43945 D21 0.32534 -0.00160 0.00771 -0.00904 -0.00052 0.32482 D22 1.03053 0.00145 -0.00240 0.01073 0.00839 1.03892 D23 -3.12693 -0.00138 0.00236 -0.00594 -0.00356 -3.13049 D24 -1.04537 -0.00026 0.00041 -0.00624 -0.00588 -1.05125 D25 3.12394 0.00099 -0.00254 0.00717 0.00464 3.12859 D26 -1.03352 -0.00183 0.00222 -0.00951 -0.00730 -1.04082 D27 1.04804 -0.00072 0.00027 -0.00980 -0.00962 1.03842 D28 -1.06483 0.00208 -0.00252 0.01551 0.01306 -1.05177 D29 1.06089 -0.00074 0.00224 -0.00116 0.00111 1.06201 D30 -3.14073 0.00037 0.00029 -0.00146 -0.00120 3.14125 D31 1.10018 -0.00356 0.00795 -0.02195 -0.01401 1.08618 D32 -1.10563 0.00134 -0.00870 0.00772 -0.00095 -1.10658 D33 3.13794 0.00252 -0.00052 0.01689 0.01633 -3.12891 D34 -3.08093 -0.00398 0.00913 -0.02497 -0.01583 -3.09676 D35 0.99644 0.00091 -0.00752 0.00470 -0.00278 0.99367 D36 -1.04317 0.00210 0.00066 0.01388 0.01450 -1.02867 D37 -0.99708 -0.00333 0.00751 -0.02057 -0.01305 -1.01014 D38 3.08029 0.00157 -0.00913 0.00910 0.00001 3.08029 D39 1.04067 0.00276 -0.00096 0.01828 0.01728 1.05796 Item Value Threshold Converged? Maximum Force 0.141737 0.000450 NO RMS Force 0.019287 0.000300 NO Maximum Displacement 0.333917 0.001800 NO RMS Displacement 0.069571 0.001200 NO Predicted change in Energy=-5.292143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110696 0.786761 -0.826754 2 1 0 1.995972 0.947893 -0.206261 3 1 0 1.393741 0.239523 -1.726167 4 1 0 0.669750 1.748398 -1.091986 5 6 0 -0.448174 0.684631 1.195583 6 1 0 -0.917320 1.606869 0.838688 7 1 0 -1.245502 0.021166 1.544746 8 6 0 -1.116852 -0.213729 -0.975071 9 1 0 -0.784299 -0.725121 -1.877540 10 1 0 -1.866821 -0.813855 -0.459274 11 1 0 -1.529799 0.763384 -1.226432 12 6 0 0.656883 -1.392717 0.270999 13 1 0 1.514951 -1.266370 0.927979 14 1 0 -0.117267 -1.977240 0.769344 15 1 0 0.960482 -1.884143 -0.653485 16 7 0 0.085106 -0.031454 -0.077192 17 6 0 0.354615 1.063241 2.420337 18 7 0 1.256457 1.257597 2.927251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093018 0.000000 3 H 1.090196 1.781737 0.000000 4 H 1.090655 1.784427 1.789707 0.000000 5 C 2.555455 2.829897 3.482441 2.759406 0.000000 6 H 2.749387 3.164402 3.713371 2.503263 1.094530 7 H 3.429550 3.798947 4.208581 3.688343 1.094456 8 C 2.446415 3.410294 2.659447 2.656230 2.442523 9 H 2.642147 3.649939 2.386903 2.974836 3.397714 10 H 3.400385 4.253109 3.653202 3.660554 2.645103 11 H 2.670675 3.675031 3.011852 2.413782 2.653728 12 C 2.482162 2.738501 2.682506 3.424105 2.528118 13 H 2.730907 2.533938 3.053997 3.726050 2.780625 14 H 3.419813 3.738179 3.663981 4.238434 2.716015 15 H 2.680730 3.048389 2.418329 3.670444 3.464385 16 N 1.511011 2.151090 2.122516 2.130607 1.554709 17 C 3.345400 3.099415 4.353365 3.592375 1.512560 18 N 3.786223 3.234454 4.765461 4.091378 2.496544 6 7 8 9 10 6 H 0.000000 7 H 1.766544 0.000000 8 C 2.577618 2.534010 0.000000 9 H 3.582425 3.532944 1.089295 0.000000 10 H 2.906229 2.258184 1.090253 1.786395 0.000000 11 H 2.313292 2.882905 1.090164 1.787557 1.786001 12 C 3.434808 2.690830 2.467557 2.671873 2.690253 13 H 3.765557 3.107772 3.414094 3.667484 3.683153 14 H 3.672973 2.422351 2.674345 3.003119 2.433907 15 H 4.235551 3.650861 2.684961 2.426088 3.029335 16 N 2.127862 2.098563 1.511329 2.116198 2.137324 17 C 2.101182 2.100703 3.914673 4.792401 4.092729 18 N 3.034698 3.114463 4.798491 5.584073 5.051171 11 12 13 14 15 11 H 0.000000 12 C 3.416526 0.000000 13 H 4.246397 1.088057 0.000000 14 H 3.672790 1.090561 1.787355 0.000000 15 H 3.679561 1.090111 1.786088 1.787359 0.000000 16 N 2.135518 1.516971 2.140056 2.131586 2.128580 17 C 4.115806 3.277614 3.000099 3.491844 4.301457 18 N 5.025987 3.799912 3.230219 4.124058 4.772819 16 17 18 16 N 0.000000 17 C 2.740190 0.000000 18 N 3.472807 1.052641 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769347 -1.033130 -1.125275 2 1 0 0.072240 -1.729214 -1.081841 3 1 0 -1.702587 -1.586275 -1.017472 4 1 0 -0.753759 -0.498993 -2.076055 5 6 0 0.583740 0.870939 -0.088920 6 1 0 0.495656 1.406445 -1.039431 7 1 0 0.435125 1.597836 0.715671 8 6 0 -1.858341 0.910137 -0.113962 9 1 0 -2.767847 0.314811 -0.043613 10 1 0 -1.822651 1.636889 0.697956 11 1 0 -1.817301 1.422839 -1.075164 12 6 0 -0.740207 -0.740977 1.339461 13 1 0 0.113514 -1.409229 1.431473 14 1 0 -0.720352 0.008108 2.131801 15 1 0 -1.669179 -1.309574 1.384743 16 7 0 -0.680352 -0.029682 0.000925 17 6 0 2.023155 0.417077 0.010742 18 7 0 2.780800 -0.312877 -0.023832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477370 1.6894385 1.6591809 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.7864398187 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.76D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 -0.032927 -0.002892 -0.011368 Ang= -4.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.336642583 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004665613 0.003590247 0.004513106 2 1 -0.002598289 -0.001323074 0.001416995 3 1 -0.000783619 0.000187495 -0.000082126 4 1 -0.000241435 -0.000383435 -0.000253148 5 6 -0.030064898 0.008340556 0.022939696 6 1 -0.000172087 -0.002201930 -0.001360104 7 1 -0.001733232 0.002276316 -0.002656263 8 6 -0.001977340 -0.000422381 0.001062729 9 1 -0.000185001 -0.000044495 -0.000353548 10 1 0.000398314 -0.000379455 -0.000254695 11 1 0.000417097 -0.000065051 -0.000410925 12 6 -0.000999737 0.002097378 0.000965561 13 1 0.000885666 0.001326341 0.000987972 14 1 0.000305942 -0.000139580 -0.000009406 15 1 -0.000040044 0.000175692 0.000106608 16 7 0.011414830 0.003912925 0.016656877 17 6 -0.294627068 -0.090978087 -0.243586532 18 7 0.315335287 0.074030540 0.200317202 ------------------------------------------------------------------- Cartesian Forces: Max 0.315335287 RMS 0.074720175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.380292013 RMS 0.041818573 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.59D-03 DEPred=-5.29D-02 R= 1.25D-01 Trust test= 1.25D-01 RLast= 5.11D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00245 0.01691 Eigenvalues --- 0.03480 0.04222 0.04986 0.05220 0.05692 Eigenvalues --- 0.05760 0.05802 0.05866 0.05910 0.05922 Eigenvalues --- 0.05967 0.13007 0.14049 0.14657 0.14811 Eigenvalues --- 0.15673 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16190 Eigenvalues --- 0.20858 0.31186 0.31409 0.31410 0.31421 Eigenvalues --- 0.34779 0.34792 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34796 0.34798 Eigenvalues --- 0.34815 0.41059 1.48206 RFO step: Lambda=-6.87105209D-02 EMin= 2.44411504D-03 Quartic linear search produced a step of -0.41543. Iteration 1 RMS(Cart)= 0.09346770 RMS(Int)= 0.00609534 Iteration 2 RMS(Cart)= 0.01457217 RMS(Int)= 0.00079535 Iteration 3 RMS(Cart)= 0.00015112 RMS(Int)= 0.00078961 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00078961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06550 -0.00150 0.00259 -0.00971 -0.00713 2.05838 R2 2.06017 -0.00024 0.00046 -0.00156 -0.00110 2.05908 R3 2.06104 -0.00017 0.00027 -0.00057 -0.00030 2.06074 R4 2.85540 -0.00094 0.00324 -0.00759 -0.00435 2.85105 R5 2.06836 -0.00134 0.00030 -0.00065 -0.00035 2.06801 R6 2.06822 -0.00096 -0.00051 0.00159 0.00108 2.06930 R7 2.93797 -0.02000 0.01536 -0.06667 -0.05131 2.88666 R8 2.85832 -0.02829 0.01364 -0.05682 -0.04318 2.81514 R9 2.05847 0.00026 0.00011 -0.00030 -0.00020 2.05827 R10 2.06028 -0.00019 0.00008 -0.00020 -0.00012 2.06016 R11 2.06011 -0.00012 0.00053 -0.00099 -0.00046 2.05965 R12 2.85600 0.00115 0.00039 0.00116 0.00155 2.85754 R13 2.05613 0.00145 -0.00468 0.01188 0.00720 2.06333 R14 2.06086 -0.00015 0.00022 -0.00040 -0.00019 2.06067 R15 2.06001 -0.00018 0.00003 -0.00061 -0.00058 2.05943 R16 2.86666 -0.00258 0.00491 -0.01528 -0.01037 2.85629 R17 1.98920 0.38029 0.15911 0.04032 0.19942 2.18863 A1 1.90928 0.00195 -0.00460 0.01700 0.01236 1.92164 A2 1.91296 0.00159 -0.00367 0.01388 0.01019 1.92315 A3 1.92619 -0.00413 0.01107 -0.03891 -0.02788 1.89831 A4 1.92508 -0.00008 -0.00077 0.00282 0.00205 1.92714 A5 1.88984 0.00027 -0.00098 0.00131 0.00031 1.89015 A6 1.90040 0.00035 -0.00099 0.00340 0.00240 1.90280 A7 1.87816 -0.00500 0.01487 -0.05036 -0.03853 1.83963 A8 1.84229 0.01330 -0.01697 0.06032 0.04297 1.88526 A9 1.85523 0.01935 -0.02775 0.10662 0.07603 1.93125 A10 1.80478 0.01463 -0.01565 0.06884 0.05590 1.86067 A11 1.85467 0.01880 -0.03257 0.13655 0.10478 1.95945 A12 2.20946 -0.05704 0.07555 -0.30607 -0.22931 1.98015 A13 1.92148 -0.00026 -0.00077 0.00010 -0.00068 1.92081 A14 1.92346 -0.00032 -0.00137 0.00100 -0.00037 1.92310 A15 1.88181 0.00033 0.00835 -0.02114 -0.01280 1.86902 A16 1.91971 0.00037 0.00035 0.00266 0.00299 1.92271 A17 1.90964 -0.00007 -0.00421 0.01075 0.00654 1.91617 A18 1.90725 -0.00005 -0.00230 0.00638 0.00407 1.91131 A19 1.92425 0.00039 -0.00285 0.00875 0.00591 1.93016 A20 1.92281 0.00070 -0.00321 0.00997 0.00673 1.92954 A21 1.90884 -0.00190 0.00778 -0.02514 -0.01737 1.89146 A22 1.92155 -0.00009 -0.00039 0.00157 0.00118 1.92273 A23 1.89472 0.00078 -0.00069 0.00417 0.00349 1.89821 A24 1.89109 0.00009 -0.00051 0.00017 -0.00035 1.89075 A25 1.97090 -0.00404 0.00492 -0.02505 -0.02006 1.95084 A26 1.88641 0.00237 -0.00964 0.03591 0.02618 1.91259 A27 1.92192 0.00056 0.00065 0.00077 0.00121 1.92312 A28 1.84327 0.00203 0.00789 -0.02121 -0.01319 1.83008 A29 1.93338 -0.00026 -0.00195 0.00257 0.00060 1.93399 A30 1.90488 -0.00046 -0.00215 0.00828 0.00600 1.91088 A31 2.67004 0.04075 -0.09864 0.26183 0.16318 2.83322 D1 1.10169 -0.00171 -0.00131 0.00169 0.00043 1.10213 D2 3.13419 -0.00004 0.00501 -0.01598 -0.01106 3.12313 D3 -1.06959 0.00116 -0.00290 0.01610 0.01321 -1.05638 D4 -3.09214 -0.00161 -0.00095 0.00020 -0.00067 -3.09281 D5 -1.05964 0.00006 0.00537 -0.01747 -0.01217 -1.07181 D6 1.01976 0.00126 -0.00253 0.01461 0.01210 1.03186 D7 -0.99873 -0.00135 -0.00301 0.00634 0.00338 -0.99535 D8 1.03377 0.00033 0.00331 -0.01133 -0.00812 1.02565 D9 3.11317 0.00152 -0.00460 0.02075 0.01616 3.12932 D10 1.06287 -0.00185 -0.00106 -0.00748 -0.00810 1.05478 D11 -0.99506 -0.00381 0.00297 -0.02420 -0.02089 -1.01596 D12 -3.05531 -0.00431 0.00198 -0.02311 -0.02072 -3.07603 D13 3.03343 0.00353 0.00341 -0.01264 -0.00888 3.02455 D14 0.97549 0.00156 0.00743 -0.02937 -0.02167 0.95382 D15 -1.08476 0.00107 0.00644 -0.02827 -0.02150 -1.10626 D16 -1.11379 0.00302 -0.00498 0.02654 0.02089 -1.09290 D17 3.11146 0.00105 -0.00095 0.00981 0.00810 3.11956 D18 1.05121 0.00056 -0.00195 0.01091 0.00827 1.05948 D19 -1.84648 0.00645 -0.00767 0.04419 0.03932 -1.80717 D20 2.43945 -0.00517 -0.00058 -0.00887 -0.01342 2.42603 D21 0.32482 -0.00133 0.00022 -0.01121 -0.00982 0.31499 D22 1.03892 0.00136 -0.00348 0.01584 0.01241 1.05133 D23 -3.13049 -0.00103 0.00148 -0.00646 -0.00498 -3.13547 D24 -1.05125 -0.00045 0.00244 -0.01091 -0.00852 -1.05977 D25 3.12859 0.00120 -0.00193 0.00964 0.00776 3.13635 D26 -1.04082 -0.00119 0.00303 -0.01266 -0.00964 -1.05046 D27 1.03842 -0.00061 0.00400 -0.01712 -0.01318 1.02525 D28 -1.05177 0.00158 -0.00543 0.02341 0.01804 -1.03373 D29 1.06201 -0.00081 -0.00046 0.00111 0.00065 1.06265 D30 3.14125 -0.00023 0.00050 -0.00334 -0.00289 3.13836 D31 1.08618 -0.00261 0.00582 -0.02618 -0.02033 1.06584 D32 -1.10658 0.00238 0.00039 0.00373 0.00415 -1.10242 D33 -3.12891 0.00033 -0.00678 0.02308 0.01627 -3.11264 D34 -3.09676 -0.00280 0.00658 -0.02797 -0.02138 -3.11814 D35 0.99367 0.00219 0.00115 0.00194 0.00311 0.99678 D36 -1.02867 0.00015 -0.00602 0.02129 0.01523 -1.01344 D37 -1.01014 -0.00240 0.00542 -0.02359 -0.01816 -1.02830 D38 3.08029 0.00259 0.00000 0.00631 0.00632 3.08662 D39 1.05796 0.00055 -0.00718 0.02566 0.01844 1.07640 Item Value Threshold Converged? Maximum Force 0.380292 0.000450 NO RMS Force 0.041819 0.000300 NO Maximum Displacement 0.449879 0.001800 NO RMS Displacement 0.104787 0.001200 NO Predicted change in Energy=-5.578779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097756 0.819392 -0.762119 2 1 0 1.932420 0.977825 -0.080435 3 1 0 1.435079 0.283849 -1.649063 4 1 0 0.653007 1.775203 -1.041047 5 6 0 -0.522448 0.685969 1.155338 6 1 0 -0.991240 1.615184 0.817127 7 1 0 -1.344723 0.061058 1.519256 8 6 0 -1.123277 -0.233020 -0.989176 9 1 0 -0.750166 -0.744807 -1.875290 10 1 0 -1.875380 -0.846134 -0.492237 11 1 0 -1.547262 0.732906 -1.263311 12 6 0 0.641576 -1.363248 0.316134 13 1 0 1.472094 -1.192216 1.004002 14 1 0 -0.135239 -1.961033 0.793960 15 1 0 0.991068 -1.856796 -0.590475 16 7 0 0.056866 -0.023221 -0.067312 17 6 0 0.487965 0.962445 2.214518 18 7 0 1.494522 1.121477 2.764895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089247 0.000000 3 H 1.089616 1.785930 0.000000 4 H 1.090494 1.787592 1.790379 0.000000 5 C 2.513862 2.763819 3.443585 2.718866 0.000000 6 H 2.737007 3.124041 3.706962 2.486356 1.094346 7 H 3.427162 3.760205 4.220803 3.672107 1.095028 8 C 2.468220 3.410167 2.692171 2.681573 2.409249 9 H 2.664710 3.658584 2.425821 3.002550 3.359119 10 H 3.418530 4.242140 3.684324 3.683116 2.625313 11 H 2.693472 3.683391 3.040528 2.444784 2.627225 12 C 2.476821 2.702623 2.684134 3.419348 2.501701 13 H 2.702939 2.469207 3.036263 3.695769 2.743845 14 H 3.416492 3.698198 3.670661 4.236513 2.699472 15 H 2.683807 3.030076 2.429015 3.675420 3.435731 16 N 1.508710 2.126022 2.120306 2.130229 1.527557 17 C 3.041820 2.711732 4.035439 3.359541 1.489710 18 N 3.562093 2.882411 4.493126 3.952303 2.616966 6 7 8 9 10 6 H 0.000000 7 H 1.741621 0.000000 8 C 2.587668 2.535301 0.000000 9 H 3.588423 3.539189 1.089190 0.000000 10 H 2.924760 2.269514 1.090191 1.785836 0.000000 11 H 2.327187 2.869683 1.089921 1.787041 1.787619 12 C 3.433386 2.724249 2.468998 2.668660 2.693684 13 H 3.739577 3.125802 3.410098 3.664551 3.682945 14 H 3.677309 2.465311 2.672418 2.997037 2.434213 15 H 4.238576 3.685790 2.695563 2.432933 3.040989 16 N 2.136617 2.118667 1.512146 2.107313 2.142737 17 C 2.137011 2.157460 3.780065 4.601543 4.022795 18 N 3.196336 3.276800 4.772902 5.482058 5.082976 11 12 13 14 15 11 H 0.000000 12 C 3.417531 0.000000 13 H 4.238315 1.091868 0.000000 14 H 3.671985 1.090461 1.794078 0.000000 15 H 3.688140 1.089805 1.793156 1.787762 0.000000 16 N 2.139011 1.511485 2.125355 2.129274 2.123306 17 C 4.036103 3.006044 2.660155 3.309546 4.008642 18 N 5.062597 3.591352 2.907650 4.005319 4.514653 16 17 18 16 N 0.000000 17 C 2.522723 0.000000 18 N 3.376180 1.158173 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566921 -1.011426 -1.151784 2 1 0 0.381738 -1.543644 -1.094795 3 1 0 -1.395872 -1.713330 -1.065568 4 1 0 -0.632533 -0.458564 -2.089450 5 6 0 0.442688 1.027364 -0.082425 6 1 0 0.307841 1.578582 -1.018143 7 1 0 0.233915 1.749914 0.713453 8 6 0 -1.948030 0.729173 -0.077091 9 1 0 -2.754761 -0.000023 -0.015516 10 1 0 -2.012413 1.429162 0.756207 11 1 0 -1.998335 1.266623 -1.023952 12 6 0 -0.576648 -0.780615 1.314240 13 1 0 0.380263 -1.304199 1.362774 14 1 0 -0.661129 -0.059852 2.128162 15 1 0 -1.403238 -1.489777 1.353126 16 7 0 -0.647861 -0.039171 -0.000970 17 6 0 1.822393 0.472610 0.006443 18 7 0 2.721237 -0.257620 -0.007972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3535786 1.8031780 1.7651760 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.0187167685 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.65D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999151 -0.011679 -0.000586 -0.039516 Ang= -4.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389192171 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001527281 0.001329551 0.002335254 2 1 0.000274374 0.000366086 0.000338358 3 1 -0.000260256 0.000098620 -0.000243783 4 1 -0.000039828 -0.000284217 -0.000242641 5 6 -0.000918254 0.004535353 0.016257634 6 1 0.004463334 0.001443167 -0.000505188 7 1 0.004122215 -0.001197407 0.003356559 8 6 0.003255211 -0.002889181 -0.005619953 9 1 -0.002240693 -0.000112445 -0.001640536 10 1 0.000910445 -0.000411840 0.000459636 11 1 0.000690093 0.000339763 -0.000210367 12 6 0.001825712 0.001581143 0.002310812 13 1 -0.000950215 -0.001378976 -0.000824030 14 1 0.000479992 -0.000109645 0.000263059 15 1 0.000229567 0.000166295 0.000103502 16 7 -0.008546816 0.002392874 0.003952118 17 6 -0.007113798 -0.008031588 -0.030934747 18 7 0.002291636 0.002162447 0.010844313 ------------------------------------------------------------------- Cartesian Forces: Max 0.030934747 RMS 0.005638787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018642611 RMS 0.003513929 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.25D-02 DEPred=-5.58D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 8.4853D-01 1.1932D+00 Trust test= 9.42D-01 RLast= 3.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00245 0.01691 Eigenvalues --- 0.04324 0.04695 0.04786 0.05302 0.05704 Eigenvalues --- 0.05834 0.05887 0.05904 0.05928 0.05989 Eigenvalues --- 0.06083 0.11524 0.13728 0.14062 0.14087 Eigenvalues --- 0.14782 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16089 Eigenvalues --- 0.19672 0.31121 0.31409 0.31410 0.31430 Eigenvalues --- 0.34783 0.34792 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34796 0.34798 Eigenvalues --- 0.34814 0.40523 1.79790 RFO step: Lambda=-6.75744553D-03 EMin= 2.44413164D-03 Quartic linear search produced a step of 0.10724. Iteration 1 RMS(Cart)= 0.05366624 RMS(Int)= 0.00232863 Iteration 2 RMS(Cart)= 0.00254264 RMS(Int)= 0.00037206 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00037201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00047 -0.00076 0.00093 0.00017 2.05855 R2 2.05908 0.00008 -0.00012 0.00012 0.00000 2.05908 R3 2.06074 -0.00017 -0.00003 -0.00050 -0.00053 2.06020 R4 2.85105 0.00087 -0.00047 0.00285 0.00238 2.85343 R5 2.06801 -0.00053 -0.00004 -0.00107 -0.00110 2.06691 R6 2.06930 -0.00130 0.00012 -0.00337 -0.00325 2.06605 R7 2.88666 -0.00237 -0.00550 -0.00845 -0.01396 2.87271 R8 2.81514 -0.01864 -0.00463 -0.04461 -0.04924 2.76591 R9 2.05827 0.00062 -0.00002 0.00178 0.00176 2.06003 R10 2.06016 -0.00018 -0.00001 -0.00055 -0.00056 2.05960 R11 2.05965 0.00008 -0.00005 0.00025 0.00020 2.05985 R12 2.85754 0.00266 0.00017 0.00951 0.00967 2.86722 R13 2.06333 -0.00146 0.00077 -0.00411 -0.00334 2.05999 R14 2.06067 -0.00016 -0.00002 -0.00046 -0.00048 2.06020 R15 2.05943 -0.00009 -0.00006 -0.00037 -0.00043 2.05900 R16 2.85629 0.00086 -0.00111 0.00271 0.00160 2.85789 R17 2.18863 0.00744 0.02139 -0.01701 0.00438 2.19301 A1 1.92164 0.00016 0.00133 0.00349 0.00481 1.92645 A2 1.92315 -0.00003 0.00109 0.00111 0.00220 1.92535 A3 1.89831 0.00025 -0.00299 0.00154 -0.00146 1.89686 A4 1.92714 -0.00017 0.00022 -0.00291 -0.00270 1.92444 A5 1.89015 -0.00009 0.00003 -0.00178 -0.00176 1.88839 A6 1.90280 -0.00013 0.00026 -0.00148 -0.00123 1.90157 A7 1.83963 0.00199 -0.00413 0.04547 0.04010 1.87973 A8 1.88526 0.00131 0.00461 0.00100 0.00416 1.88942 A9 1.93125 0.00204 0.00815 -0.00433 0.00207 1.93332 A10 1.86067 0.00454 0.00599 0.03196 0.03796 1.89863 A11 1.95945 0.00035 0.01124 -0.00293 0.00888 1.96832 A12 1.98015 -0.00934 -0.02459 -0.06239 -0.08743 1.89272 A13 1.92081 -0.00106 -0.00007 -0.00545 -0.00547 1.91534 A14 1.92310 -0.00138 -0.00004 -0.00761 -0.00764 1.91546 A15 1.86902 0.00437 -0.00137 0.02832 0.02699 1.89600 A16 1.92271 0.00110 0.00032 0.00462 0.00487 1.92757 A17 1.91617 -0.00184 0.00070 -0.01191 -0.01122 1.90495 A18 1.91131 -0.00113 0.00044 -0.00758 -0.00718 1.90413 A19 1.93016 -0.00093 0.00063 -0.00453 -0.00392 1.92623 A20 1.92954 -0.00067 0.00072 -0.00407 -0.00334 1.92620 A21 1.89146 0.00163 -0.00186 0.00970 0.00783 1.89929 A22 1.92273 -0.00004 0.00013 -0.00035 -0.00022 1.92251 A23 1.89821 0.00040 0.00037 0.00296 0.00332 1.90153 A24 1.89075 -0.00034 -0.00004 -0.00339 -0.00343 1.88732 A25 1.95084 -0.00301 -0.00215 -0.03142 -0.03411 1.91673 A26 1.91259 -0.00101 0.00281 0.00043 0.00369 1.91628 A27 1.92312 0.00174 0.00013 -0.00937 -0.00989 1.91323 A28 1.83008 0.00518 -0.00141 0.05570 0.05455 1.88463 A29 1.93399 -0.00152 0.00006 -0.01484 -0.01572 1.91827 A30 1.91088 -0.00128 0.00064 0.00297 0.00363 1.91451 A31 2.83322 0.01856 0.01750 0.13215 0.14965 2.98287 D1 1.10213 -0.00240 0.00005 -0.03707 -0.03689 1.06523 D2 3.12313 0.00156 -0.00119 0.01305 0.01182 3.13495 D3 -1.05638 0.00043 0.00142 0.01109 0.01242 -1.04396 D4 -3.09281 -0.00212 -0.00007 -0.03302 -0.03296 -3.12578 D5 -1.07181 0.00184 -0.00130 0.01710 0.01575 -1.05606 D6 1.03186 0.00071 0.00130 0.01514 0.01635 1.04821 D7 -0.99535 -0.00245 0.00036 -0.03846 -0.03796 -1.03331 D8 1.02565 0.00151 -0.00087 0.01167 0.01075 1.03640 D9 3.12932 0.00039 0.00173 0.00971 0.01135 3.14067 D10 1.05478 -0.00199 -0.00087 -0.01453 -0.01565 1.03913 D11 -1.01596 -0.00232 -0.00224 -0.03211 -0.03405 -1.05001 D12 -3.07603 -0.00301 -0.00222 -0.06000 -0.06186 -3.13790 D13 3.02455 0.00307 -0.00095 0.05343 0.05254 3.07709 D14 0.95382 0.00274 -0.00232 0.03585 0.03414 0.98795 D15 -1.10626 0.00206 -0.00231 0.00796 0.00632 -1.09994 D16 -1.09290 0.00071 0.00224 0.03211 0.03338 -1.05951 D17 3.11956 0.00037 0.00087 0.01453 0.01498 3.13454 D18 1.05948 -0.00031 0.00089 -0.01336 -0.01283 1.04665 D19 -1.80717 0.00240 0.00422 0.03391 0.03809 -1.76907 D20 2.42603 -0.00166 -0.00144 -0.01842 -0.02016 2.40588 D21 0.31499 -0.00100 -0.00105 -0.01226 -0.01298 0.30201 D22 1.05133 0.00058 0.00133 -0.00536 -0.00424 1.04709 D23 -3.13547 -0.00056 -0.00053 -0.01070 -0.01120 3.13651 D24 -1.05977 -0.00013 -0.00091 0.00406 0.00336 -1.05641 D25 3.13635 0.00085 0.00083 -0.00191 -0.00133 3.13501 D26 -1.05046 -0.00029 -0.00103 -0.00725 -0.00829 -1.05875 D27 1.02525 0.00013 -0.00141 0.00752 0.00627 1.03151 D28 -1.03373 0.00033 0.00193 -0.00851 -0.00677 -1.04050 D29 1.06265 -0.00082 0.00007 -0.01385 -0.01373 1.04892 D30 3.13836 -0.00039 -0.00031 0.00092 0.00083 3.13919 D31 1.06584 -0.00095 -0.00218 -0.01919 -0.02147 1.04438 D32 -1.10242 0.00274 0.00045 0.03812 0.03854 -1.06389 D33 -3.11264 -0.00192 0.00174 -0.02267 -0.02082 -3.13346 D34 -3.11814 -0.00088 -0.00229 -0.01725 -0.01962 -3.13776 D35 0.99678 0.00281 0.00033 0.04007 0.04039 1.03716 D36 -1.01344 -0.00185 0.00163 -0.02072 -0.01897 -1.03241 D37 -1.02830 -0.00090 -0.00195 -0.01793 -0.01997 -1.04826 D38 3.08662 0.00280 0.00068 0.03938 0.04004 3.12666 D39 1.07640 -0.00186 0.00198 -0.02141 -0.01932 1.05708 Item Value Threshold Converged? Maximum Force 0.018643 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.218707 0.001800 NO RMS Displacement 0.053781 0.001200 NO Predicted change in Energy=-3.318360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076736 0.835563 -0.725505 2 1 0 1.887807 0.998194 -0.016725 3 1 0 1.442244 0.307444 -1.605709 4 1 0 0.630160 1.787190 -1.014535 5 6 0 -0.530194 0.693054 1.157321 6 1 0 -0.962325 1.644050 0.833002 7 1 0 -1.336418 0.089499 1.582816 8 6 0 -1.125736 -0.255521 -1.029598 9 1 0 -0.739893 -0.762810 -1.913990 10 1 0 -1.876811 -0.879578 -0.545548 11 1 0 -1.554878 0.705275 -1.313966 12 6 0 0.625993 -1.346487 0.340436 13 1 0 1.442878 -1.161891 1.038251 14 1 0 -0.144760 -1.956891 0.811502 15 1 0 0.998271 -1.838984 -0.557356 16 7 0 0.022370 -0.020697 -0.065852 17 6 0 0.568054 0.916173 2.098783 18 7 0 1.549122 1.061251 2.701440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089337 0.000000 3 H 1.089616 1.789003 0.000000 4 H 1.090212 1.788803 1.788467 0.000000 5 C 2.479429 2.705222 3.416656 2.694534 0.000000 6 H 2.690793 3.043422 3.676381 2.443336 1.093762 7 H 3.421736 3.712127 4.234992 3.673666 1.093308 8 C 2.476655 3.417478 2.691348 2.693708 2.457046 9 H 2.695818 3.688571 2.449939 3.031264 3.405357 10 H 3.420166 4.240051 3.680909 3.690055 2.680729 11 H 2.699751 3.690626 3.037454 2.456540 2.675329 12 C 2.469967 2.686497 2.681274 3.414072 2.482699 13 H 2.689743 2.444771 3.024809 3.683954 2.710721 14 H 3.413538 3.681008 3.672696 4.237104 2.700066 15 H 2.680976 3.022108 2.429673 3.673371 3.418704 16 N 1.509971 2.126126 2.120112 2.130226 1.520171 17 C 2.870864 2.494764 3.854610 3.233462 1.463654 18 N 3.466704 2.739909 4.373920 3.896145 2.615995 6 7 8 9 10 6 H 0.000000 7 H 1.766012 0.000000 8 C 2.665399 2.643508 0.000000 9 H 3.659018 3.648277 1.090122 0.000000 10 H 3.017513 2.400222 1.089893 1.782933 0.000000 11 H 2.417000 2.969554 1.090026 1.783116 1.790493 12 C 3.421796 2.730682 2.477045 2.699770 2.695737 13 H 3.701410 3.096290 3.419836 3.693166 3.688964 14 H 3.692649 2.490520 2.691955 3.034521 2.449937 15 H 4.231851 3.708120 2.691054 2.453532 3.030956 16 N 2.132826 2.139289 1.517266 2.132460 2.138849 17 C 2.115199 2.139305 3.745472 4.542252 4.024248 18 N 3.184035 3.243758 4.775918 5.465252 5.103603 11 12 13 14 15 11 H 0.000000 12 C 3.420960 0.000000 13 H 4.243321 1.090102 0.000000 14 H 3.686892 1.090209 1.789981 0.000000 15 H 3.682972 1.089575 1.789439 1.787230 0.000000 16 N 2.138349 1.512332 2.130542 2.132259 2.121350 17 C 4.024696 2.866142 2.491665 3.227955 3.851110 18 N 5.087732 3.496242 2.778461 3.943385 4.397107 16 17 18 16 N 0.000000 17 C 2.420980 0.000000 18 N 3.340582 1.160490 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482391 -0.890182 -1.226795 2 1 0 0.503833 -1.352041 -1.200278 3 1 0 -1.259536 -1.653702 -1.208189 4 1 0 -0.585300 -0.268303 -2.116311 5 6 0 0.411334 1.071259 -0.001409 6 1 0 0.284174 1.669367 -0.908278 7 1 0 0.238588 1.726987 0.856205 8 6 0 -2.007677 0.640897 -0.017201 9 1 0 -2.773010 -0.135380 -0.022315 10 1 0 -2.115322 1.258116 0.874606 11 1 0 -2.096420 1.251508 -0.915775 12 6 0 -0.504711 -0.871958 1.243004 13 1 0 0.482057 -1.335217 1.244338 14 1 0 -0.626724 -0.236569 2.120472 15 1 0 -1.281889 -1.635304 1.221312 16 7 0 -0.643604 -0.023285 -0.001026 17 6 0 1.732247 0.441314 0.023945 18 7 0 2.691709 -0.210634 -0.009695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586534 1.8389785 1.8146425 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1102134099 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999042 -0.040848 0.000181 -0.015691 Ang= -5.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392328234 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001326920 -0.000005886 -0.001683447 2 1 0.000383485 0.000258804 -0.001121050 3 1 0.000053955 0.000258826 -0.000181222 4 1 -0.000137030 0.000056441 -0.000329118 5 6 0.001923425 0.002551058 0.003113677 6 1 0.001116266 0.000476171 -0.000214638 7 1 0.002223258 -0.001597371 0.001385761 8 6 0.002058286 -0.000189615 -0.000022396 9 1 0.000506541 0.000110311 0.000396443 10 1 -0.000028864 -0.000002249 0.000622299 11 1 0.000048162 0.000418295 0.000343614 12 6 0.000678919 -0.001235844 -0.000913145 13 1 -0.000350418 -0.000866573 -0.000762672 14 1 -0.000227285 -0.000059514 0.000015596 15 1 0.000011532 -0.000259436 0.000034540 16 7 -0.006054165 -0.002141664 -0.003905067 17 6 0.000099102 0.001863338 0.000558152 18 7 -0.003632087 0.000364908 0.002662672 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054165 RMS 0.001537291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016361635 RMS 0.002565812 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.14D-03 DEPred=-3.32D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.4270D+00 7.7616D-01 Trust test= 9.45D-01 RLast= 2.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00245 0.01691 Eigenvalues --- 0.04708 0.04891 0.04949 0.05289 0.05778 Eigenvalues --- 0.05834 0.05844 0.05862 0.05911 0.05923 Eigenvalues --- 0.06157 0.09611 0.11068 0.13684 0.14298 Eigenvalues --- 0.14594 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16039 0.16100 Eigenvalues --- 0.27336 0.31327 0.31386 0.31410 0.33532 Eigenvalues --- 0.34766 0.34788 0.34792 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34797 0.34803 Eigenvalues --- 0.34934 0.40824 1.75789 RFO step: Lambda=-2.16669139D-03 EMin= 2.44387483D-03 Quartic linear search produced a step of -0.11971. Iteration 1 RMS(Cart)= 0.04494637 RMS(Int)= 0.00149011 Iteration 2 RMS(Cart)= 0.00161606 RMS(Int)= 0.00007607 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00007606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 -0.00040 -0.00002 -0.00044 -0.00046 2.05809 R2 2.05908 0.00004 0.00000 0.00014 0.00014 2.05921 R3 2.06020 0.00019 0.00006 0.00024 0.00031 2.06051 R4 2.85343 0.00291 -0.00029 0.00828 0.00800 2.86143 R5 2.06691 0.00004 0.00013 -0.00061 -0.00048 2.06643 R6 2.06605 -0.00022 0.00039 -0.00190 -0.00151 2.06454 R7 2.87271 0.00713 0.00167 0.01598 0.01765 2.89036 R8 2.76591 -0.00024 0.00589 -0.01584 -0.00995 2.75596 R9 2.06003 -0.00019 -0.00021 0.00018 -0.00003 2.06000 R10 2.05960 0.00030 0.00007 0.00049 0.00055 2.06015 R11 2.05985 0.00026 -0.00002 0.00060 0.00058 2.06043 R12 2.86722 -0.00286 -0.00116 -0.00464 -0.00580 2.86142 R13 2.05999 -0.00090 0.00040 -0.00312 -0.00273 2.05727 R14 2.06020 0.00020 0.00006 0.00027 0.00033 2.06052 R15 2.05900 0.00009 0.00005 0.00016 0.00021 2.05921 R16 2.85789 0.00173 -0.00019 0.00531 0.00512 2.86301 R17 2.19301 -0.00164 -0.00052 0.00537 0.00485 2.19786 A1 1.92645 -0.00074 -0.00058 -0.00113 -0.00172 1.92474 A2 1.92535 -0.00040 -0.00026 -0.00011 -0.00037 1.92497 A3 1.89686 0.00170 0.00017 0.00836 0.00852 1.90538 A4 1.92444 -0.00028 0.00032 -0.00452 -0.00420 1.92024 A5 1.88839 0.00006 0.00021 -0.00018 0.00002 1.88842 A6 1.90157 -0.00029 0.00015 -0.00224 -0.00210 1.89948 A7 1.87973 0.00282 -0.00480 0.02079 0.01590 1.89563 A8 1.88942 -0.00387 -0.00050 -0.00696 -0.00727 1.88215 A9 1.93332 -0.00468 -0.00025 -0.01353 -0.01379 1.91954 A10 1.89863 -0.00448 -0.00454 -0.00509 -0.00932 1.88931 A11 1.96832 -0.00636 -0.00106 -0.03124 -0.03233 1.93599 A12 1.89272 0.01636 0.01047 0.03635 0.04701 1.93973 A13 1.91534 0.00064 0.00065 0.00203 0.00268 1.91802 A14 1.91546 0.00059 0.00091 0.00115 0.00206 1.91752 A15 1.89600 -0.00068 -0.00323 0.00453 0.00129 1.89730 A16 1.92757 0.00036 -0.00058 0.00274 0.00215 1.92973 A17 1.90495 -0.00053 0.00134 -0.00604 -0.00470 1.90025 A18 1.90413 -0.00041 0.00086 -0.00445 -0.00360 1.90054 A19 1.92623 -0.00023 0.00047 -0.00181 -0.00134 1.92489 A20 1.92620 -0.00055 0.00040 -0.00347 -0.00308 1.92312 A21 1.89929 0.00115 -0.00094 0.00835 0.00741 1.90671 A22 1.92251 -0.00011 0.00003 -0.00160 -0.00157 1.92094 A23 1.90153 -0.00038 -0.00040 -0.00108 -0.00147 1.90006 A24 1.88732 0.00014 0.00041 -0.00020 0.00020 1.88752 A25 1.91673 0.00126 0.00408 0.00036 0.00451 1.92124 A26 1.91628 -0.00075 -0.00044 -0.00826 -0.00879 1.90749 A27 1.91323 -0.00010 0.00118 -0.00167 -0.00050 1.91273 A28 1.88463 -0.00083 -0.00653 0.01131 0.00478 1.88941 A29 1.91827 0.00091 0.00188 0.00572 0.00772 1.92599 A30 1.91451 -0.00050 -0.00043 -0.00734 -0.00782 1.90669 A31 2.98287 0.00923 -0.01791 0.09776 0.07985 3.06272 D1 1.06523 0.00098 0.00442 -0.00014 0.00426 1.06949 D2 3.13495 0.00027 -0.00141 0.00890 0.00748 -3.14075 D3 -1.04396 -0.00088 -0.00149 -0.00638 -0.00786 -1.05182 D4 -3.12578 0.00110 0.00395 0.00319 0.00712 -3.11865 D5 -1.05606 0.00039 -0.00189 0.01223 0.01035 -1.04572 D6 1.04821 -0.00076 -0.00196 -0.00305 -0.00500 1.04321 D7 -1.03331 0.00062 0.00454 -0.00366 0.00088 -1.03244 D8 1.03640 -0.00008 -0.00129 0.00539 0.00410 1.04050 D9 3.14067 -0.00123 -0.00136 -0.00989 -0.01124 3.12943 D10 1.03913 0.00032 0.00187 0.01651 0.01846 1.05759 D11 -1.05001 0.00100 0.00408 0.01952 0.02361 -1.02640 D12 -3.13790 0.00157 0.00741 0.01830 0.02570 -3.11220 D13 3.07709 -0.00087 -0.00629 0.03463 0.02833 3.10542 D14 0.98795 -0.00019 -0.00409 0.03764 0.03348 1.02143 D15 -1.09994 0.00038 -0.00076 0.03641 0.03557 -1.06437 D16 -1.05951 -0.00125 -0.00400 0.01585 0.01193 -1.04758 D17 3.13454 -0.00057 -0.00179 0.01886 0.01708 -3.13157 D18 1.04665 0.00001 0.00154 0.01764 0.01917 1.06582 D19 -1.76907 -0.00226 -0.00456 -0.00328 -0.00758 -1.77665 D20 2.40588 0.00186 0.00241 0.00125 0.00326 2.40914 D21 0.30201 0.00033 0.00155 0.00261 0.00430 0.30632 D22 1.04709 -0.00050 0.00051 -0.00821 -0.00765 1.03943 D23 3.13651 0.00009 0.00134 -0.00578 -0.00445 3.13206 D24 -1.05641 0.00041 -0.00040 0.00365 0.00319 -1.05322 D25 3.13501 -0.00043 0.00016 -0.00662 -0.00641 3.12861 D26 -1.05875 0.00016 0.00099 -0.00419 -0.00320 -1.06195 D27 1.03151 0.00047 -0.00075 0.00524 0.00444 1.03596 D28 -1.04050 -0.00057 0.00081 -0.00967 -0.00880 -1.04930 D29 1.04892 0.00002 0.00164 -0.00724 -0.00560 1.04333 D30 3.13919 0.00034 -0.00010 0.00219 0.00204 3.14123 D31 1.04438 0.00101 0.00257 -0.00652 -0.00393 1.04044 D32 -1.06389 -0.00105 -0.00461 -0.00951 -0.01413 -1.07802 D33 -3.13346 -0.00029 0.00249 -0.02235 -0.01986 3.12986 D34 -3.13776 0.00120 0.00235 -0.00436 -0.00200 -3.13976 D35 1.03716 -0.00087 -0.00483 -0.00735 -0.01219 1.02497 D36 -1.03241 -0.00010 0.00227 -0.02019 -0.01793 -1.05034 D37 -1.04826 0.00093 0.00239 -0.00702 -0.00462 -1.05288 D38 3.12666 -0.00113 -0.00479 -0.01001 -0.01481 3.11184 D39 1.05708 -0.00037 0.00231 -0.02285 -0.02054 1.03654 Item Value Threshold Converged? Maximum Force 0.016362 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.240434 0.001800 NO RMS Displacement 0.045243 0.001200 NO Predicted change in Energy=-1.152966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083616 0.823891 -0.747102 2 1 0 1.911137 0.983730 -0.057327 3 1 0 1.428706 0.294277 -1.634708 4 1 0 0.638387 1.777847 -1.031099 5 6 0 -0.510282 0.694344 1.167359 6 1 0 -0.956434 1.637033 0.838651 7 1 0 -1.292893 0.073936 1.610291 8 6 0 -1.122736 -0.250431 -1.027059 9 1 0 -0.744638 -0.754751 -1.916461 10 1 0 -1.871734 -0.873276 -0.537598 11 1 0 -1.547714 0.715492 -1.301305 12 6 0 0.625191 -1.363364 0.317034 13 1 0 1.460651 -1.200982 0.995871 14 1 0 -0.144060 -1.965462 0.801456 15 1 0 0.969310 -1.856999 -0.591440 16 7 0 0.028764 -0.025478 -0.069854 17 6 0 0.554232 0.955522 2.129387 18 7 0 1.463116 1.149506 2.828672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 H 1.089689 1.787797 0.000000 4 H 1.090374 1.788504 1.786037 0.000000 5 C 2.494484 2.728895 3.430934 2.706775 0.000000 6 H 2.708804 3.074499 3.689091 2.461553 1.093510 7 H 3.430383 3.724847 4.240952 3.689186 1.092509 8 C 2.469926 3.415834 2.678768 2.686164 2.466408 9 H 2.683659 3.678565 2.429664 3.018390 3.415369 10 H 3.414434 4.241373 3.668751 3.684114 2.686608 11 H 2.691243 3.685523 3.024508 2.445535 2.677874 12 C 2.475202 2.702342 2.683786 3.418310 2.499303 13 H 2.698188 2.466806 3.026015 3.695693 2.739753 14 H 3.418436 3.695819 3.676263 4.240618 2.709718 15 H 2.687837 3.040075 2.434634 3.676264 3.433936 16 N 1.514201 2.135881 2.123876 2.132513 1.529513 17 C 2.927757 2.573656 3.920505 3.266798 1.458390 18 N 3.610568 2.925268 4.544707 3.996601 2.619434 6 7 8 9 10 6 H 0.000000 7 H 1.775361 0.000000 8 C 2.659145 2.662665 0.000000 9 H 3.654604 3.664054 1.090107 0.000000 10 H 3.005576 2.417788 1.090186 1.784841 0.000000 11 H 2.403801 2.992310 1.090332 1.784647 1.792323 12 C 3.431619 2.723489 2.469910 2.689859 2.684253 13 H 3.731133 3.095954 3.416092 3.680231 3.682894 14 H 3.693143 2.476525 2.691209 3.035389 2.443520 15 H 4.238150 3.700499 2.673477 2.430689 3.007015 16 N 2.135402 2.139988 1.514199 2.130716 2.132941 17 C 2.100612 2.111522 3.772227 4.580501 4.042601 18 N 3.170503 3.199513 4.849033 5.569260 5.152149 11 12 13 14 15 11 H 0.000000 12 C 3.414993 0.000000 13 H 4.242658 1.088660 0.000000 14 H 3.685018 1.090382 1.788106 0.000000 15 H 3.668382 1.089687 1.786429 1.786481 0.000000 16 N 2.133258 1.515040 2.137259 2.133679 2.123946 17 C 4.030563 2.943959 2.599416 3.283773 3.935158 18 N 5.129344 3.650337 2.980597 4.049154 4.580402 16 17 18 16 N 0.000000 17 C 2.464780 0.000000 18 N 3.440844 1.163056 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548863 -0.874948 -1.242890 2 1 0 0.404817 -1.400760 -1.230841 3 1 0 -1.373169 -1.587636 -1.238741 4 1 0 -0.615341 -0.232383 -2.121302 5 6 0 0.461738 1.023377 0.021032 6 1 0 0.352514 1.651715 -0.867238 7 1 0 0.332184 1.647937 0.908003 8 6 0 -1.985021 0.714604 -0.013538 9 1 0 -2.789681 -0.020401 -0.038518 10 1 0 -2.063143 1.319633 0.889979 11 1 0 -2.031400 1.345094 -0.901882 12 6 0 -0.586169 -0.895502 1.231945 13 1 0 0.361952 -1.430512 1.235412 14 1 0 -0.668649 -0.266580 2.118843 15 1 0 -1.415879 -1.600958 1.195482 16 7 0 -0.659313 -0.016913 -0.000158 17 6 0 1.772537 0.384073 0.021123 18 7 0 2.776522 -0.202340 -0.007732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4611068 1.7727319 1.7535420 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.0771271733 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.008470 0.001116 0.014349 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393566639 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159916 0.000047237 -0.000322753 2 1 0.000100108 -0.000033374 0.000197409 3 1 0.000066647 -0.000065100 0.000064163 4 1 -0.000063610 0.000069117 -0.000008108 5 6 0.000013132 0.000596513 -0.000867852 6 1 -0.000323747 -0.000151350 -0.000595728 7 1 -0.000062292 -0.001002555 -0.000098497 8 6 0.000207812 0.000691346 0.001347453 9 1 0.000455465 0.000084968 0.000518036 10 1 -0.000421204 0.000200234 -0.000087322 11 1 -0.000386472 -0.000113938 0.000051097 12 6 -0.000608059 0.000215177 -0.000121439 13 1 0.000323422 0.000471013 0.000477045 14 1 -0.000130615 0.000023719 -0.000021385 15 1 0.000050216 0.000002965 0.000000712 16 7 -0.000397856 -0.000780262 -0.001016664 17 6 0.008658971 0.000997253 0.003863343 18 7 -0.007322003 -0.001252964 -0.003379511 ------------------------------------------------------------------- Cartesian Forces: Max 0.008658971 RMS 0.001755049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007958860 RMS 0.001054644 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.24D-03 DEPred=-1.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1745D-01 Trust test= 1.07D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00254 0.01691 Eigenvalues --- 0.04658 0.04882 0.05010 0.05020 0.05797 Eigenvalues --- 0.05812 0.05821 0.05869 0.05906 0.05928 Eigenvalues --- 0.06052 0.07346 0.11556 0.13883 0.14310 Eigenvalues --- 0.14829 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16071 0.16648 Eigenvalues --- 0.26087 0.31302 0.31410 0.31570 0.34446 Eigenvalues --- 0.34787 0.34792 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34795 0.34797 0.34803 0.34833 Eigenvalues --- 0.36350 0.41250 1.83979 RFO step: Lambda=-3.44773221D-04 EMin= 2.44416018D-03 Quartic linear search produced a step of 0.16608. Iteration 1 RMS(Cart)= 0.01633691 RMS(Int)= 0.00211626 Iteration 2 RMS(Cart)= 0.00148381 RMS(Int)= 0.00025230 Iteration 3 RMS(Cart)= 0.00044012 RMS(Int)= 0.00001408 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001363 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00019 -0.00008 0.00068 0.00060 2.05869 R2 2.05921 0.00000 0.00002 -0.00001 0.00001 2.05922 R3 2.06051 0.00009 0.00005 0.00026 0.00031 2.06082 R4 2.86143 0.00000 0.00133 0.00017 0.00150 2.86292 R5 2.06643 0.00018 -0.00008 0.00044 0.00036 2.06680 R6 2.06454 0.00057 -0.00025 0.00168 0.00143 2.06597 R7 2.89036 -0.00160 0.00293 -0.00754 -0.00461 2.88576 R8 2.75596 0.00126 -0.00165 -0.00025 -0.00190 2.75406 R9 2.06000 -0.00031 0.00000 -0.00092 -0.00092 2.05908 R10 2.06015 0.00014 0.00009 0.00041 0.00051 2.06066 R11 2.06043 0.00004 0.00010 0.00013 0.00023 2.06065 R12 2.86142 -0.00117 -0.00096 -0.00371 -0.00468 2.85674 R13 2.05727 0.00061 -0.00045 0.00196 0.00151 2.05878 R14 2.06052 0.00007 0.00005 0.00019 0.00024 2.06077 R15 2.05921 0.00002 0.00004 0.00003 0.00006 2.05927 R16 2.86301 -0.00069 0.00085 -0.00251 -0.00166 2.86135 R17 2.19786 -0.00796 0.00081 -0.00455 -0.00374 2.19412 A1 1.92474 0.00003 -0.00029 0.00044 0.00015 1.92489 A2 1.92497 0.00007 -0.00006 0.00064 0.00058 1.92555 A3 1.90538 -0.00017 0.00142 -0.00211 -0.00070 1.90468 A4 1.92024 0.00006 -0.00070 0.00085 0.00015 1.92038 A5 1.88842 0.00000 0.00000 0.00006 0.00006 1.88848 A6 1.89948 -0.00001 -0.00035 0.00008 -0.00027 1.89921 A7 1.89563 0.00048 0.00264 0.00457 0.00718 1.90281 A8 1.88215 -0.00070 -0.00121 -0.00139 -0.00264 1.87951 A9 1.91954 0.00022 -0.00229 0.01097 0.00864 1.92817 A10 1.88931 -0.00120 -0.00155 -0.00944 -0.01096 1.87835 A11 1.93599 -0.00046 -0.00537 -0.00429 -0.00964 1.92635 A12 1.93973 0.00162 0.00781 -0.00051 0.00730 1.94703 A13 1.91802 0.00023 0.00045 0.00126 0.00170 1.91973 A14 1.91752 0.00028 0.00034 0.00161 0.00195 1.91947 A15 1.89730 -0.00102 0.00021 -0.00609 -0.00587 1.89142 A16 1.92973 -0.00049 0.00036 -0.00310 -0.00275 1.92698 A17 1.90025 0.00053 -0.00078 0.00322 0.00244 1.90269 A18 1.90054 0.00047 -0.00060 0.00307 0.00247 1.90301 A19 1.92489 0.00023 -0.00022 0.00053 0.00030 1.92519 A20 1.92312 0.00022 -0.00051 0.00165 0.00113 1.92425 A21 1.90671 -0.00058 0.00123 -0.00443 -0.00320 1.90350 A22 1.92094 0.00005 -0.00026 0.00123 0.00097 1.92191 A23 1.90006 -0.00008 -0.00024 -0.00038 -0.00063 1.89943 A24 1.88752 0.00015 0.00003 0.00135 0.00138 1.88890 A25 1.92124 0.00047 0.00075 -0.00047 0.00029 1.92153 A26 1.90749 0.00010 -0.00146 0.00543 0.00395 1.91144 A27 1.91273 -0.00015 -0.00008 0.00180 0.00168 1.91441 A28 1.88941 -0.00065 0.00079 -0.00532 -0.00451 1.88490 A29 1.92599 -0.00030 0.00128 -0.00744 -0.00615 1.91984 A30 1.90669 0.00054 -0.00130 0.00610 0.00477 1.91146 A31 3.06272 0.00389 0.01326 0.04866 0.06193 3.12464 D1 1.06949 0.00009 0.00071 -0.01097 -0.01026 1.05923 D2 -3.14075 -0.00037 0.00124 -0.01444 -0.01320 3.12923 D3 -1.05182 0.00026 -0.00131 -0.00259 -0.00389 -1.05572 D4 -3.11865 0.00003 0.00118 -0.01163 -0.01045 -3.12910 D5 -1.04572 -0.00042 0.00172 -0.01510 -0.01338 -1.05910 D6 1.04321 0.00020 -0.00083 -0.00325 -0.00408 1.03913 D7 -1.03244 0.00010 0.00015 -0.01053 -0.01039 -1.04282 D8 1.04050 -0.00035 0.00068 -0.01401 -0.01332 1.02718 D9 3.12943 0.00027 -0.00187 -0.00215 -0.00402 3.12541 D10 1.05759 0.00039 0.00307 0.00079 0.00385 1.06144 D11 -1.02640 0.00038 0.00392 -0.00231 0.00162 -1.02478 D12 -3.11220 0.00031 0.00427 -0.00211 0.00215 -3.11005 D13 3.10542 -0.00006 0.00471 0.00040 0.00511 3.11053 D14 1.02143 -0.00007 0.00556 -0.00270 0.00288 1.02431 D15 -1.06437 -0.00014 0.00591 -0.00249 0.00341 -1.06095 D16 -1.04758 -0.00041 0.00198 -0.01151 -0.00953 -1.05712 D17 -3.13157 -0.00042 0.00284 -0.01461 -0.01177 3.13985 D18 1.06582 -0.00049 0.00318 -0.01440 -0.01123 1.05458 D19 -1.77665 0.00004 -0.00126 0.00185 0.00058 -1.77607 D20 2.40914 -0.00041 0.00054 -0.00828 -0.00778 2.40136 D21 0.30632 0.00034 0.00071 0.00690 0.00767 0.31398 D22 1.03943 0.00001 -0.00127 0.00913 0.00787 1.04731 D23 3.13206 0.00025 -0.00074 0.00857 0.00783 3.13990 D24 -1.05322 -0.00019 0.00053 -0.00003 0.00049 -1.05273 D25 3.12861 0.00000 -0.00106 0.00896 0.00791 3.13651 D26 -1.06195 0.00024 -0.00053 0.00840 0.00786 -1.05408 D27 1.03596 -0.00020 0.00074 -0.00020 0.00052 1.03648 D28 -1.04930 0.00001 -0.00146 0.00897 0.00753 -1.04178 D29 1.04333 0.00024 -0.00093 0.00841 0.00748 1.05081 D30 3.14123 -0.00020 0.00034 -0.00019 0.00014 3.14137 D31 1.04044 0.00007 -0.00065 0.00893 0.00828 1.04872 D32 -1.07802 -0.00022 -0.00235 0.01312 0.01077 -1.06725 D33 3.12986 0.00043 -0.00330 0.02037 0.01708 -3.13624 D34 -3.13976 -0.00004 -0.00033 0.00667 0.00634 -3.13342 D35 1.02497 -0.00033 -0.00203 0.01087 0.00883 1.03380 D36 -1.05034 0.00032 -0.00298 0.01811 0.01514 -1.03520 D37 -1.05288 0.00005 -0.00077 0.00872 0.00795 -1.04493 D38 3.11184 -0.00024 -0.00246 0.01291 0.01044 3.12229 D39 1.03654 0.00041 -0.00341 0.02016 0.01675 1.05329 Item Value Threshold Converged? Maximum Force 0.007959 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.106422 0.001800 NO RMS Displacement 0.018201 0.001200 NO Predicted change in Energy=-1.931455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085223 0.822717 -0.761247 2 1 0 1.912401 0.989145 -0.072116 3 1 0 1.431587 0.287648 -1.645084 4 1 0 0.637182 1.773528 -1.051924 5 6 0 -0.497380 0.694496 1.161221 6 1 0 -0.946565 1.635837 0.832139 7 1 0 -1.273854 0.064483 1.603258 8 6 0 -1.128334 -0.246774 -1.020443 9 1 0 -0.756745 -0.758540 -1.907736 10 1 0 -1.878570 -0.861581 -0.522199 11 1 0 -1.551317 0.719404 -1.297337 12 6 0 0.627921 -1.360575 0.314691 13 1 0 1.459493 -1.192397 0.998153 14 1 0 -0.143165 -1.961791 0.797578 15 1 0 0.977880 -1.856488 -0.590345 16 7 0 0.032121 -0.024905 -0.077348 17 6 0 0.563210 0.946403 2.128517 18 7 0 1.421532 1.144223 2.884988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089414 0.000000 3 H 1.089694 1.788157 0.000000 4 H 1.090539 1.789262 1.786269 0.000000 5 C 2.493382 2.723046 3.429545 2.711005 0.000000 6 H 2.707066 3.067503 3.689154 2.465139 1.093703 7 H 3.425061 3.716732 4.233313 3.690920 1.093264 8 C 2.472008 3.416560 2.688675 2.683217 2.458404 9 H 2.684708 3.680793 2.439731 3.014435 3.405449 10 H 3.417319 4.242548 3.679502 3.681496 2.676371 11 H 2.692473 3.683920 3.033983 2.441503 2.675053 12 C 2.476596 2.705677 2.683884 3.419111 2.491230 13 H 2.701157 2.471786 3.029523 3.698070 2.723290 14 H 3.419408 3.699965 3.675108 4.240543 2.704361 15 H 2.686795 3.039657 2.432209 3.675071 3.428103 16 N 1.514993 2.136299 2.124615 2.133133 1.527076 17 C 2.939137 2.581652 3.927861 3.287067 1.457385 18 N 3.675799 3.001578 4.610355 4.063312 2.618368 6 7 8 9 10 6 H 0.000000 7 H 1.780701 0.000000 8 C 2.647513 2.646104 0.000000 9 H 3.643624 3.643055 1.089620 0.000000 10 H 2.989977 2.396006 1.090454 1.785728 0.000000 11 H 2.395881 2.986530 1.090451 1.785568 1.790934 12 C 3.424214 2.703320 2.471349 2.686806 2.689215 13 H 3.716932 3.068727 3.415521 3.680235 3.682876 14 H 3.686404 2.456291 2.686456 3.023743 2.442111 15 H 4.233590 3.684064 2.685573 2.439248 3.025523 16 N 2.131445 2.130258 1.511724 2.123877 2.132759 17 C 2.106024 2.104397 3.768413 4.576074 4.032045 18 N 3.172342 3.173921 4.867143 5.597821 5.150033 11 12 13 14 15 11 H 0.000000 12 C 3.416727 0.000000 13 H 4.241372 1.089457 0.000000 14 H 3.682441 1.090511 1.789053 0.000000 15 H 3.678572 1.089721 1.787818 1.787221 0.000000 16 N 2.132990 1.514161 2.134743 2.132545 2.124223 17 C 4.032273 2.935353 2.579827 3.275356 3.926876 18 N 5.148800 3.675630 3.003561 4.056215 4.612920 16 17 18 16 N 0.000000 17 C 2.468063 0.000000 18 N 3.474587 1.161076 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584385 -0.918086 -1.215865 2 1 0 0.366225 -1.450055 -1.202800 3 1 0 -1.413181 -1.624301 -1.173549 4 1 0 -0.662465 -0.303901 -2.113616 5 6 0 0.468334 1.002872 -0.024791 6 1 0 0.353285 1.605297 -0.930348 7 1 0 0.352068 1.648429 0.849830 8 6 0 -1.975688 0.737422 -0.018205 9 1 0 -2.790275 0.013916 -0.002163 10 1 0 -2.028592 1.377992 0.862682 11 1 0 -2.027486 1.336658 -0.927775 12 6 0 -0.583078 -0.854623 1.259917 13 1 0 0.364813 -1.391605 1.268295 14 1 0 -0.651958 -0.194918 2.125514 15 1 0 -1.415192 -1.558238 1.257762 16 7 0 -0.666647 -0.018474 0.000331 17 6 0 1.773145 0.353947 -0.006522 18 7 0 2.804188 -0.179878 0.002379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753840 1.7578255 1.7417497 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9382705619 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.016480 -0.003444 0.002610 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393752218 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633891 -0.000316298 -0.000214531 2 1 0.000021733 -0.000090040 0.000168716 3 1 0.000114261 -0.000013367 0.000009097 4 1 0.000016117 -0.000009746 0.000101525 5 6 -0.000332102 -0.000725960 -0.001533342 6 1 -0.000181443 -0.000124126 0.000354101 7 1 -0.000441950 0.000289853 0.000115394 8 6 0.000405437 0.000029359 0.000201252 9 1 -0.000143647 -0.000041464 -0.000128652 10 1 -0.000062876 0.000081482 -0.000125390 11 1 -0.000088856 -0.000109209 -0.000008613 12 6 -0.000106422 0.000069806 -0.000413395 13 1 0.000063407 0.000039907 0.000064186 14 1 0.000046880 -0.000016476 -0.000050457 15 1 0.000029779 -0.000074854 0.000045615 16 7 0.000370271 0.000205981 0.000083679 17 6 0.003460338 0.001631678 0.003617975 18 7 -0.002537036 -0.000826526 -0.002287159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617975 RMS 0.000911129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502857 RMS 0.000446316 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.86D-04 DEPred=-1.93D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 1.4270D+00 2.6091D-01 Trust test= 9.61D-01 RLast= 8.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00245 0.00245 0.00257 0.01691 Eigenvalues --- 0.04772 0.04881 0.04986 0.05220 0.05779 Eigenvalues --- 0.05816 0.05827 0.05893 0.05913 0.05915 Eigenvalues --- 0.06173 0.07045 0.11839 0.13900 0.14382 Eigenvalues --- 0.14770 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.16127 0.16554 Eigenvalues --- 0.25368 0.31405 0.31445 0.31696 0.34418 Eigenvalues --- 0.34787 0.34792 0.34792 0.34794 0.34794 Eigenvalues --- 0.34794 0.34796 0.34798 0.34804 0.34863 Eigenvalues --- 0.36643 0.41078 1.78739 RFO step: Lambda=-2.75884218D-05 EMin= 2.41968900D-03 Quartic linear search produced a step of -0.04114. Iteration 1 RMS(Cart)= 0.00316316 RMS(Int)= 0.00008593 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00011 -0.00002 0.00039 0.00036 2.05906 R2 2.05922 0.00004 0.00000 0.00011 0.00011 2.05933 R3 2.06082 -0.00004 -0.00001 -0.00010 -0.00012 2.06070 R4 2.86292 -0.00061 -0.00006 -0.00192 -0.00198 2.86094 R5 2.06680 -0.00014 -0.00001 -0.00037 -0.00039 2.06641 R6 2.06597 0.00019 -0.00006 0.00061 0.00055 2.06652 R7 2.88576 0.00034 0.00019 0.00030 0.00049 2.88624 R8 2.75406 0.00170 0.00008 0.00406 0.00414 2.75819 R9 2.05908 0.00007 0.00004 0.00014 0.00017 2.05926 R10 2.06066 -0.00006 -0.00002 -0.00014 -0.00016 2.06050 R11 2.06065 -0.00006 -0.00001 -0.00016 -0.00017 2.06048 R12 2.85674 -0.00004 0.00019 -0.00029 -0.00010 2.85664 R13 2.05878 0.00009 -0.00006 0.00040 0.00034 2.05912 R14 2.06077 -0.00004 -0.00001 -0.00012 -0.00013 2.06064 R15 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R16 2.86135 -0.00010 0.00007 -0.00050 -0.00043 2.86092 R17 2.19412 -0.00350 0.00015 -0.00212 -0.00197 2.19215 A1 1.92489 0.00002 -0.00001 -0.00025 -0.00025 1.92463 A2 1.92555 0.00008 -0.00002 0.00000 -0.00003 1.92552 A3 1.90468 -0.00027 0.00003 -0.00220 -0.00217 1.90251 A4 1.92038 0.00003 -0.00001 0.00116 0.00115 1.92154 A5 1.88848 0.00014 0.00000 0.00109 0.00108 1.88956 A6 1.89921 0.00000 0.00001 0.00020 0.00021 1.89942 A7 1.90281 -0.00028 -0.00030 -0.00382 -0.00412 1.89870 A8 1.87951 0.00009 0.00011 0.00072 0.00083 1.88034 A9 1.92817 -0.00038 -0.00036 -0.00182 -0.00218 1.92600 A10 1.87835 0.00013 0.00045 0.00150 0.00195 1.88030 A11 1.92635 -0.00020 0.00040 0.00010 0.00048 1.92683 A12 1.94703 0.00065 -0.00030 0.00327 0.00296 1.94999 A13 1.91973 -0.00015 -0.00007 -0.00062 -0.00069 1.91904 A14 1.91947 -0.00014 -0.00008 -0.00049 -0.00057 1.91891 A15 1.89142 0.00024 0.00024 0.00125 0.00149 1.89291 A16 1.92698 -0.00016 0.00011 -0.00165 -0.00154 1.92544 A17 1.90269 0.00013 -0.00010 0.00093 0.00083 1.90353 A18 1.90301 0.00009 -0.00010 0.00066 0.00056 1.90357 A19 1.92519 0.00000 -0.00001 -0.00006 -0.00007 1.92513 A20 1.92425 -0.00003 -0.00005 -0.00003 -0.00008 1.92418 A21 1.90350 -0.00006 0.00013 -0.00079 -0.00066 1.90284 A22 1.92191 -0.00008 -0.00004 -0.00028 -0.00032 1.92159 A23 1.89943 0.00004 0.00003 0.00020 0.00023 1.89966 A24 1.88890 0.00014 -0.00006 0.00097 0.00091 1.88981 A25 1.92153 -0.00001 -0.00001 -0.00019 -0.00021 1.92133 A26 1.91144 0.00004 -0.00016 -0.00022 -0.00039 1.91105 A27 1.91441 -0.00010 -0.00007 -0.00082 -0.00089 1.91352 A28 1.88490 -0.00007 0.00019 -0.00045 -0.00026 1.88463 A29 1.91984 0.00020 0.00025 0.00151 0.00176 1.92161 A30 1.91146 -0.00005 -0.00020 0.00019 -0.00001 1.91146 A31 3.12464 -0.00018 -0.00255 0.00110 -0.00145 3.12320 D1 1.05923 0.00009 0.00042 0.00178 0.00220 1.06144 D2 3.12923 0.00001 0.00054 0.00098 0.00152 3.13075 D3 -1.05572 -0.00009 0.00016 0.00056 0.00072 -1.05499 D4 -3.12910 0.00003 0.00043 0.00085 0.00128 -3.12782 D5 -1.05910 -0.00005 0.00055 0.00004 0.00059 -1.05851 D6 1.03913 -0.00014 0.00017 -0.00037 -0.00020 1.03893 D7 -1.04282 0.00015 0.00043 0.00298 0.00341 -1.03941 D8 1.02718 0.00008 0.00055 0.00218 0.00273 1.02990 D9 3.12541 -0.00002 0.00017 0.00176 0.00193 3.12734 D10 1.06144 0.00007 -0.00016 0.00229 0.00214 1.06357 D11 -1.02478 0.00008 -0.00007 0.00295 0.00288 -1.02190 D12 -3.11005 0.00007 -0.00009 0.00212 0.00203 -3.10802 D13 3.11053 -0.00015 -0.00021 -0.00103 -0.00124 3.10929 D14 1.02431 -0.00014 -0.00012 -0.00037 -0.00049 1.02382 D15 -1.06095 -0.00015 -0.00014 -0.00121 -0.00135 -1.06230 D16 -1.05712 0.00008 0.00039 0.00207 0.00246 -1.05466 D17 3.13985 0.00009 0.00048 0.00272 0.00321 -3.14013 D18 1.05458 0.00008 0.00046 0.00189 0.00235 1.05694 D19 -1.77607 -0.00034 -0.00002 -0.00280 -0.00281 -1.77888 D20 2.40136 0.00039 0.00032 0.00311 0.00343 2.40479 D21 0.31398 -0.00006 -0.00032 -0.00097 -0.00128 0.31270 D22 1.04731 -0.00003 -0.00032 0.00065 0.00032 1.04763 D23 3.13990 -0.00007 -0.00032 0.00001 -0.00031 3.13959 D24 -1.05273 0.00010 -0.00002 0.00168 0.00166 -1.05107 D25 3.13651 0.00000 -0.00033 0.00117 0.00084 3.13736 D26 -1.05408 -0.00003 -0.00032 0.00054 0.00021 -1.05387 D27 1.03648 0.00013 -0.00002 0.00220 0.00218 1.03866 D28 -1.04178 -0.00006 -0.00031 0.00012 -0.00019 -1.04197 D29 1.05081 -0.00010 -0.00031 -0.00051 -0.00082 1.04999 D30 3.14137 0.00007 -0.00001 0.00115 0.00115 -3.14067 D31 1.04872 0.00004 -0.00034 0.00499 0.00465 1.05337 D32 -1.06725 0.00000 -0.00044 0.00479 0.00435 -1.06289 D33 -3.13624 0.00000 -0.00070 0.00432 0.00362 -3.13263 D34 -3.13342 0.00003 -0.00026 0.00457 0.00431 -3.12911 D35 1.03380 -0.00001 -0.00036 0.00437 0.00401 1.03781 D36 -1.03520 -0.00001 -0.00062 0.00390 0.00328 -1.03192 D37 -1.04493 0.00004 -0.00033 0.00491 0.00459 -1.04035 D38 3.12229 -0.00001 -0.00043 0.00472 0.00429 3.12658 D39 1.05329 -0.00001 -0.00069 0.00425 0.00356 1.05685 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.015343 0.001800 NO RMS Displacement 0.003165 0.001200 NO Predicted change in Energy=-1.414046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084897 0.820795 -0.761044 2 1 0 1.912293 0.984017 -0.071106 3 1 0 1.430786 0.286980 -1.645894 4 1 0 0.638136 1.773049 -1.048721 5 6 0 -0.496506 0.694116 1.161445 6 1 0 -0.947570 1.634510 0.832909 7 1 0 -1.274447 0.066346 1.604819 8 6 0 -1.128324 -0.246550 -1.020152 9 1 0 -0.758829 -0.758438 -1.908362 10 1 0 -1.879677 -0.860319 -0.522495 11 1 0 -1.551250 0.719676 -1.296611 12 6 0 0.628616 -1.361894 0.312359 13 1 0 1.458161 -1.194089 0.998658 14 1 0 -0.142811 -1.965410 0.791669 15 1 0 0.981846 -1.855539 -0.592657 16 7 0 0.032487 -0.025927 -0.077287 17 6 0 0.563799 0.951168 2.130996 18 7 0 1.421013 1.152342 2.886239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089605 0.000000 3 H 1.089751 1.788202 0.000000 4 H 1.090478 1.789351 1.786984 0.000000 5 C 2.492558 2.721311 3.429484 2.708568 0.000000 6 H 2.708088 3.069071 3.690106 2.464587 1.093497 7 H 3.425348 3.715663 4.234867 3.689456 1.093557 8 C 2.470771 3.414723 2.687983 2.683277 2.458334 9 H 2.685078 3.680564 2.440534 3.016442 3.406235 10 H 3.416395 4.240798 3.679333 3.681159 2.676768 11 H 2.691900 3.683458 3.033441 2.442223 2.674916 12 C 2.474777 2.701513 2.682725 3.417675 2.492794 13 H 2.701044 2.468761 3.031166 3.697041 2.722598 14 H 3.417766 3.696884 3.673034 4.239456 2.708304 15 H 2.683605 3.033286 2.429247 3.673252 3.429743 16 N 1.513945 2.133939 2.124542 2.132325 1.527335 17 C 2.941502 2.582395 3.931629 3.285060 1.459573 18 N 3.677713 3.002595 4.614019 4.059813 2.619497 6 7 8 9 10 6 H 0.000000 7 H 1.778154 0.000000 8 C 2.646675 2.647589 0.000000 9 H 3.643677 3.645349 1.089712 0.000000 10 H 2.988330 2.398016 1.090370 1.785303 0.000000 11 H 2.395037 2.986930 1.090361 1.785214 1.789834 12 C 3.425459 2.707761 2.471116 2.687148 2.690742 13 H 3.716987 3.069735 3.415161 3.681793 3.683269 14 H 3.689005 2.463706 2.684848 3.020998 2.442326 15 H 4.235012 3.689634 2.687826 2.442265 3.030462 16 N 2.132140 2.132152 1.511671 2.124991 2.133258 17 C 2.106235 2.106875 3.771941 4.581322 4.036469 18 N 3.171567 3.175993 4.869898 5.602766 5.154108 11 12 13 14 15 11 H 0.000000 12 C 3.416655 0.000000 13 H 4.241145 1.089637 0.000000 14 H 3.681616 1.090444 1.789103 0.000000 15 H 3.680197 1.089730 1.787925 1.786977 0.000000 16 N 2.133283 1.513935 2.134199 2.132465 2.124704 17 C 4.034292 2.943110 2.585382 3.286262 3.933275 18 N 5.149542 3.684309 3.011658 4.068556 4.619842 16 17 18 16 N 0.000000 17 C 2.472554 0.000000 18 N 3.478335 1.160034 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584104 -0.889148 -1.235633 2 1 0 0.365439 -1.423541 -1.229809 3 1 0 -1.414495 -1.594483 -1.213034 4 1 0 -0.655891 -0.254058 -2.119176 5 6 0 0.469478 1.001492 0.000608 6 1 0 0.356630 1.626589 -0.889479 7 1 0 0.353567 1.629008 0.888671 8 6 0 -1.974927 0.740209 -0.004571 9 1 0 -2.792056 0.019261 -0.007064 10 1 0 -2.029462 1.361328 0.889937 11 1 0 -2.023572 1.360636 -0.899887 12 6 0 -0.589700 -0.884833 1.239133 13 1 0 0.359081 -1.420673 1.238942 14 1 0 -0.663640 -0.246707 2.120267 15 1 0 -1.420722 -1.589381 1.216199 16 7 0 -0.667411 -0.018428 0.000059 17 6 0 1.777082 0.353017 0.003022 18 7 0 2.807146 -0.180485 -0.001619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768486 1.7552495 1.7385001 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8578028203 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011682 0.000660 0.000488 Ang= -1.34 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393767955 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106913 -0.000024583 0.000026830 2 1 0.000047783 0.000040972 -0.000054858 3 1 0.000018982 0.000022625 0.000030448 4 1 0.000056589 0.000002358 0.000006457 5 6 -0.000031102 -0.000454634 -0.000428734 6 1 -0.000043780 0.000032508 0.000065294 7 1 -0.000028524 0.000068353 0.000021491 8 6 0.000072129 -0.000010262 0.000108183 9 1 0.000008549 -0.000019799 -0.000000283 10 1 -0.000024990 -0.000008251 -0.000003417 11 1 -0.000008779 0.000017317 -0.000011510 12 6 -0.000067331 0.000066844 0.000030453 13 1 0.000008406 -0.000012175 0.000007922 14 1 0.000008216 -0.000017702 -0.000003621 15 1 -0.000003490 0.000011460 0.000005269 16 7 0.000015906 0.000103260 0.000118075 17 6 0.000798884 0.000560908 0.000694158 18 7 -0.000720535 -0.000379197 -0.000612159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798884 RMS 0.000233973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992906 RMS 0.000116028 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.57D-05 DEPred=-1.41D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.4270D+00 5.5373D-02 Trust test= 1.11D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00242 0.00244 0.00249 0.00261 0.01691 Eigenvalues --- 0.04781 0.04901 0.04983 0.05347 0.05809 Eigenvalues --- 0.05826 0.05848 0.05879 0.05907 0.05942 Eigenvalues --- 0.06155 0.07117 0.11354 0.13915 0.14382 Eigenvalues --- 0.14778 0.15836 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16028 0.16638 0.16821 Eigenvalues --- 0.25254 0.31284 0.31423 0.32317 0.34658 Eigenvalues --- 0.34774 0.34787 0.34793 0.34793 0.34794 Eigenvalues --- 0.34795 0.34797 0.34802 0.34840 0.35033 Eigenvalues --- 0.36443 0.41043 1.58619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.26630580D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09728 -0.09728 Iteration 1 RMS(Cart)= 0.00221059 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00001 0.00004 0.00000 0.00003 2.05909 R2 2.05933 -0.00003 0.00001 -0.00009 -0.00008 2.05925 R3 2.06070 -0.00002 -0.00001 -0.00007 -0.00008 2.06062 R4 2.86094 0.00003 -0.00019 0.00016 -0.00003 2.86091 R5 2.06641 0.00002 -0.00004 0.00007 0.00004 2.06645 R6 2.06652 -0.00001 0.00005 -0.00007 -0.00002 2.06651 R7 2.88624 -0.00029 0.00005 -0.00098 -0.00094 2.88531 R8 2.75819 0.00015 0.00040 0.00024 0.00064 2.75883 R9 2.05926 0.00001 0.00002 0.00003 0.00005 2.05930 R10 2.06050 0.00002 -0.00002 0.00007 0.00006 2.06056 R11 2.06048 0.00002 -0.00002 0.00008 0.00006 2.06055 R12 2.85664 -0.00009 -0.00001 -0.00029 -0.00030 2.85634 R13 2.05912 0.00001 0.00003 -0.00001 0.00003 2.05914 R14 2.06064 0.00000 -0.00001 0.00001 0.00000 2.06064 R15 2.05929 -0.00001 0.00000 -0.00003 -0.00003 2.05926 R16 2.86092 -0.00006 -0.00004 -0.00016 -0.00020 2.86073 R17 2.19215 -0.00099 -0.00019 -0.00058 -0.00077 2.19138 A1 1.92463 -0.00006 -0.00002 -0.00049 -0.00051 1.92412 A2 1.92552 -0.00007 0.00000 -0.00042 -0.00043 1.92510 A3 1.90251 0.00011 -0.00021 0.00084 0.00063 1.90314 A4 1.92154 -0.00002 0.00011 -0.00021 -0.00010 1.92144 A5 1.88956 0.00000 0.00011 -0.00006 0.00005 1.88961 A6 1.89942 0.00005 0.00002 0.00037 0.00039 1.89981 A7 1.89870 -0.00006 -0.00040 -0.00047 -0.00087 1.89782 A8 1.88034 0.00009 0.00008 0.00075 0.00083 1.88118 A9 1.92600 -0.00002 -0.00021 -0.00021 -0.00042 1.92558 A10 1.88030 0.00007 0.00019 0.00060 0.00079 1.88109 A11 1.92683 -0.00002 0.00005 -0.00025 -0.00020 1.92663 A12 1.94999 -0.00006 0.00029 -0.00040 -0.00011 1.94988 A13 1.91904 -0.00001 -0.00007 -0.00006 -0.00013 1.91891 A14 1.91891 0.00000 -0.00006 0.00006 0.00000 1.91891 A15 1.89291 -0.00001 0.00014 -0.00002 0.00012 1.89303 A16 1.92544 -0.00001 -0.00015 -0.00001 -0.00016 1.92528 A17 1.90353 0.00002 0.00008 0.00007 0.00015 1.90367 A18 1.90357 0.00000 0.00005 -0.00003 0.00002 1.90359 A19 1.92513 -0.00001 -0.00001 -0.00001 -0.00001 1.92511 A20 1.92418 0.00000 -0.00001 -0.00008 -0.00009 1.92409 A21 1.90284 0.00002 -0.00006 0.00027 0.00020 1.90304 A22 1.92159 -0.00001 -0.00003 -0.00012 -0.00015 1.92144 A23 1.89966 0.00003 0.00002 0.00019 0.00022 1.89987 A24 1.88981 -0.00002 0.00009 -0.00025 -0.00016 1.88965 A25 1.92133 0.00003 -0.00002 0.00045 0.00043 1.92175 A26 1.91105 0.00001 -0.00004 0.00012 0.00009 1.91114 A27 1.91352 0.00001 -0.00009 0.00039 0.00030 1.91382 A28 1.88463 -0.00003 -0.00003 -0.00042 -0.00045 1.88418 A29 1.92161 -0.00002 0.00017 -0.00021 -0.00004 1.92156 A30 1.91146 0.00000 0.00000 -0.00034 -0.00034 1.91112 A31 3.12320 -0.00005 -0.00014 -0.00052 -0.00066 3.12254 D1 1.06144 0.00001 0.00021 0.00187 0.00209 1.06353 D2 3.13075 0.00000 0.00015 0.00170 0.00185 3.13261 D3 -1.05499 0.00001 0.00007 0.00160 0.00167 -1.05332 D4 -3.12782 0.00001 0.00012 0.00174 0.00186 -3.12596 D5 -1.05851 -0.00001 0.00006 0.00157 0.00163 -1.05688 D6 1.03893 0.00000 -0.00002 0.00147 0.00145 1.04038 D7 -1.03941 0.00001 0.00033 0.00166 0.00200 -1.03742 D8 1.02990 -0.00001 0.00027 0.00149 0.00176 1.03166 D9 3.12734 0.00000 0.00019 0.00139 0.00158 3.12892 D10 1.06357 -0.00002 0.00021 -0.00401 -0.00381 1.05977 D11 -1.02190 -0.00003 0.00028 -0.00417 -0.00389 -1.02578 D12 -3.10802 0.00000 0.00020 -0.00338 -0.00318 -3.11120 D13 3.10929 -0.00001 -0.00012 -0.00385 -0.00397 3.10531 D14 1.02382 -0.00001 -0.00005 -0.00401 -0.00406 1.01976 D15 -1.06230 0.00001 -0.00013 -0.00322 -0.00335 -1.06566 D16 -1.05466 -0.00002 0.00024 -0.00401 -0.00377 -1.05843 D17 -3.14013 -0.00002 0.00031 -0.00416 -0.00385 3.13921 D18 1.05694 0.00000 0.00023 -0.00338 -0.00315 1.05379 D19 -1.77888 -0.00005 -0.00027 -0.00067 -0.00095 -1.77983 D20 2.40479 0.00004 0.00033 0.00021 0.00054 2.40533 D21 0.31270 0.00000 -0.00012 -0.00012 -0.00025 0.31245 D22 1.04763 0.00001 0.00003 0.00209 0.00212 1.04975 D23 3.13959 0.00003 -0.00003 0.00245 0.00242 -3.14118 D24 -1.05107 -0.00001 0.00016 0.00175 0.00191 -1.04916 D25 3.13736 0.00000 0.00008 0.00204 0.00212 3.13948 D26 -1.05387 0.00002 0.00002 0.00240 0.00242 -1.05145 D27 1.03866 -0.00001 0.00021 0.00170 0.00191 1.04057 D28 -1.04197 0.00000 -0.00002 0.00205 0.00203 -1.03994 D29 1.04999 0.00002 -0.00008 0.00241 0.00233 1.05232 D30 -3.14067 -0.00001 0.00011 0.00171 0.00182 -3.13885 D31 1.05337 0.00000 0.00045 -0.00015 0.00030 1.05367 D32 -1.06289 -0.00003 0.00042 -0.00082 -0.00040 -1.06329 D33 -3.13263 0.00001 0.00035 0.00003 0.00038 -3.13224 D34 -3.12911 0.00001 0.00042 0.00012 0.00053 -3.12857 D35 1.03781 -0.00002 0.00039 -0.00055 -0.00016 1.03765 D36 -1.03192 0.00003 0.00032 0.00030 0.00062 -1.03130 D37 -1.04035 0.00001 0.00045 -0.00006 0.00038 -1.03996 D38 3.12658 -0.00002 0.00042 -0.00073 -0.00032 3.12626 D39 1.05685 0.00002 0.00035 0.00012 0.00046 1.05731 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.010032 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-1.135105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084479 0.821451 -0.762072 2 1 0 1.913222 0.984390 -0.073659 3 1 0 1.429170 0.288065 -1.647595 4 1 0 0.637929 1.774055 -1.048754 5 6 0 -0.496603 0.694535 1.160603 6 1 0 -0.945275 1.636386 0.832900 7 1 0 -1.276907 0.068772 1.602635 8 6 0 -1.128150 -0.247369 -1.019489 9 1 0 -0.759254 -0.761590 -1.906629 10 1 0 -1.879995 -0.859451 -0.520434 11 1 0 -1.550507 0.718530 -1.298082 12 6 0 0.629351 -1.360922 0.312833 13 1 0 1.458950 -1.192741 0.998999 14 1 0 -0.141754 -1.964706 0.792321 15 1 0 0.982670 -1.854721 -0.592047 16 7 0 0.032819 -0.025421 -0.077386 17 6 0 0.562922 0.948538 2.132317 18 7 0 1.419554 1.147034 2.888304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089622 0.000000 3 H 1.089708 1.787861 0.000000 4 H 1.090435 1.789065 1.786852 0.000000 5 C 2.492510 2.722991 3.429256 2.708096 0.000000 6 H 2.707020 3.068869 3.689013 2.462947 1.093517 7 H 3.425567 3.718231 4.234967 3.688421 1.093547 8 C 2.470701 3.414933 2.687209 2.684407 2.457404 9 H 2.686146 3.681080 2.440917 3.019530 3.405466 10 H 3.416421 4.241209 3.679384 3.681632 2.674796 11 H 2.690920 3.683383 3.030831 2.442447 2.675149 12 C 2.474937 2.701516 2.683682 3.417904 2.492266 13 H 2.701586 2.469182 3.032843 3.697194 2.722520 14 H 3.417960 3.697298 3.673686 4.239787 2.707972 15 H 2.683499 3.032359 2.430037 3.673614 3.429102 16 N 1.513927 2.134397 2.124530 2.132563 1.526840 17 C 2.943749 2.586682 3.933744 3.287296 1.459911 18 N 3.680152 3.007222 4.616524 4.062575 2.619420 6 7 8 9 10 6 H 0.000000 7 H 1.777607 0.000000 8 C 2.648267 2.645299 0.000000 9 H 3.645533 3.643130 1.089736 0.000000 10 H 2.989050 2.394314 1.090400 1.785266 0.000000 11 H 2.397885 2.985164 1.090395 1.785264 1.789784 12 C 3.425460 2.709508 2.470606 2.685783 2.691213 13 H 3.716430 3.072573 3.414836 3.680895 3.683519 14 H 3.689872 2.465809 2.684190 3.018794 2.442620 15 H 4.235006 3.690819 2.687349 2.440770 3.031590 16 N 2.132344 2.132305 1.511511 2.124960 2.133250 17 C 2.106247 2.107017 3.771444 4.581022 4.034074 18 N 3.171209 3.175924 4.868880 5.601913 5.150971 11 12 13 14 15 11 H 0.000000 12 C 3.416277 0.000000 13 H 4.241034 1.089652 0.000000 14 H 3.681592 1.090443 1.789105 0.000000 15 H 3.679278 1.089715 1.787872 1.786868 0.000000 16 N 2.133186 1.513831 2.134266 2.132532 2.124484 17 C 4.035731 2.940839 2.583089 3.283161 3.931489 18 N 5.150796 3.680667 3.007586 4.063712 4.616735 16 17 18 16 N 0.000000 17 C 2.472325 0.000000 18 N 3.477499 1.159627 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587049 -0.895173 -1.231681 2 1 0 0.361508 -1.431340 -1.225354 3 1 0 -1.418331 -1.599228 -1.204470 4 1 0 -0.659219 -0.264497 -2.118297 5 6 0 0.469019 1.001416 -0.006822 6 1 0 0.356804 1.620368 -0.901297 7 1 0 0.353387 1.635986 0.876238 8 6 0 -1.974453 0.740126 -0.004785 9 1 0 -2.791765 0.019363 0.000483 10 1 0 -2.025773 1.367204 0.885783 11 1 0 -2.026322 1.354748 -0.903957 12 6 0 -0.586605 -0.878609 1.243200 13 1 0 0.362157 -1.414513 1.243771 14 1 0 -0.658806 -0.236249 2.121395 15 1 0 -1.417640 -1.583270 1.225514 16 7 0 -0.667144 -0.018548 0.000021 17 6 0 1.777081 0.353141 0.000495 18 7 0 2.806577 -0.180592 -0.000342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765657 1.7557224 1.7390158 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8819154587 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002522 -0.000516 0.000018 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393768721 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010536 -0.000007503 0.000042941 2 1 -0.000000085 0.000004036 0.000023651 3 1 0.000009756 -0.000009511 0.000000905 4 1 -0.000010454 0.000001169 0.000000525 5 6 0.000074060 -0.000217406 -0.000053342 6 1 -0.000011155 0.000013831 -0.000017317 7 1 0.000020373 -0.000018987 0.000003176 8 6 -0.000011359 0.000005147 -0.000034608 9 1 0.000007461 0.000009190 0.000002763 10 1 0.000008268 -0.000007736 -0.000003543 11 1 -0.000003168 0.000002012 -0.000007065 12 6 0.000033248 -0.000017196 0.000008831 13 1 -0.000011317 -0.000006806 -0.000003306 14 1 -0.000005524 0.000007324 0.000003251 15 1 0.000003866 0.000003781 -0.000002742 16 7 -0.000067499 0.000057088 0.000097267 17 6 -0.000010054 0.000386853 -0.000093687 18 7 -0.000015882 -0.000205285 0.000032298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386853 RMS 0.000072346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149419 RMS 0.000020550 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.66D-07 DEPred=-1.14D-06 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.4270D+00 4.2523D-02 Trust test= 6.75D-01 RLast= 1.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00240 0.00245 0.00255 0.00362 0.01688 Eigenvalues --- 0.04758 0.04932 0.04992 0.05481 0.05809 Eigenvalues --- 0.05823 0.05851 0.05876 0.05901 0.05955 Eigenvalues --- 0.06134 0.07180 0.10976 0.13910 0.14323 Eigenvalues --- 0.14835 0.15814 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16027 0.16093 0.16534 0.17010 Eigenvalues --- 0.23959 0.30750 0.31615 0.32555 0.33131 Eigenvalues --- 0.34739 0.34791 0.34793 0.34794 0.34794 Eigenvalues --- 0.34795 0.34798 0.34809 0.34866 0.34929 Eigenvalues --- 0.35241 0.41449 1.47267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.70621307D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74928 0.30350 -0.05278 Iteration 1 RMS(Cart)= 0.00186445 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00001 0.00001 0.00002 0.00003 2.05912 R2 2.05925 0.00001 0.00003 -0.00002 0.00000 2.05925 R3 2.06062 0.00001 0.00001 -0.00001 0.00000 2.06062 R4 2.86091 -0.00005 -0.00010 -0.00001 -0.00010 2.86081 R5 2.06645 0.00002 -0.00003 0.00009 0.00006 2.06651 R6 2.06651 0.00000 0.00003 -0.00003 0.00000 2.06651 R7 2.88531 -0.00015 0.00026 -0.00078 -0.00052 2.88479 R8 2.75883 -0.00002 0.00006 0.00008 0.00014 2.75897 R9 2.05930 -0.00001 0.00000 -0.00002 -0.00002 2.05928 R10 2.06056 0.00000 -0.00002 0.00004 0.00001 2.06057 R11 2.06055 0.00001 -0.00002 0.00005 0.00003 2.06057 R12 2.85634 0.00003 0.00007 -0.00009 -0.00002 2.85632 R13 2.05914 -0.00001 0.00001 -0.00002 -0.00001 2.05913 R14 2.06064 0.00000 -0.00001 0.00001 0.00001 2.06065 R15 2.05926 0.00000 0.00001 -0.00001 0.00000 2.05927 R16 2.86073 0.00002 0.00003 -0.00003 0.00000 2.86073 R17 2.19138 -0.00002 0.00009 -0.00023 -0.00015 2.19123 A1 1.92412 0.00001 0.00012 -0.00016 -0.00005 1.92407 A2 1.92510 0.00001 0.00011 -0.00015 -0.00004 1.92505 A3 1.90314 -0.00002 -0.00027 0.00030 0.00003 1.90317 A4 1.92144 0.00001 0.00009 -0.00004 0.00004 1.92148 A5 1.88961 0.00000 0.00005 -0.00004 0.00000 1.88961 A6 1.89981 -0.00001 -0.00009 0.00010 0.00002 1.89983 A7 1.89782 0.00001 0.00000 -0.00003 -0.00003 1.89779 A8 1.88118 -0.00001 -0.00017 0.00020 0.00004 1.88121 A9 1.92558 0.00000 -0.00001 -0.00005 -0.00006 1.92551 A10 1.88109 0.00000 -0.00010 0.00010 0.00000 1.88109 A11 1.92663 0.00001 0.00008 -0.00007 0.00001 1.92664 A12 1.94988 -0.00001 0.00018 -0.00013 0.00005 1.94993 A13 1.91891 0.00000 0.00000 0.00001 0.00001 1.91892 A14 1.91891 0.00000 -0.00003 0.00004 0.00001 1.91892 A15 1.89303 -0.00001 0.00005 -0.00015 -0.00010 1.89293 A16 1.92528 0.00000 -0.00004 0.00002 -0.00002 1.92526 A17 1.90367 -0.00001 0.00001 0.00002 0.00003 1.90371 A18 1.90359 0.00001 0.00002 0.00004 0.00007 1.90366 A19 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A20 1.92409 0.00000 0.00002 0.00000 0.00002 1.92411 A21 1.90304 0.00001 -0.00009 0.00015 0.00007 1.90311 A22 1.92144 0.00001 0.00002 -0.00001 0.00001 1.92146 A23 1.89987 -0.00002 -0.00004 -0.00001 -0.00005 1.89982 A24 1.88965 -0.00001 0.00009 -0.00014 -0.00005 1.88960 A25 1.92175 -0.00003 -0.00012 -0.00004 -0.00016 1.92159 A26 1.91114 0.00001 -0.00004 0.00013 0.00009 1.91123 A27 1.91382 0.00000 -0.00012 0.00016 0.00004 1.91386 A28 1.88418 0.00001 0.00010 -0.00017 -0.00007 1.88411 A29 1.92156 0.00001 0.00010 -0.00005 0.00005 1.92161 A30 1.91112 -0.00001 0.00008 -0.00004 0.00005 1.91117 A31 3.12254 -0.00001 0.00009 -0.00012 -0.00003 3.12251 D1 1.06353 -0.00001 -0.00041 -0.00045 -0.00086 1.06267 D2 3.13261 0.00000 -0.00038 -0.00060 -0.00098 3.13162 D3 -1.05332 -0.00001 -0.00038 -0.00046 -0.00084 -1.05416 D4 -3.12596 -0.00001 -0.00040 -0.00049 -0.00089 -3.12685 D5 -1.05688 0.00000 -0.00038 -0.00065 -0.00102 -1.05790 D6 1.04038 -0.00001 -0.00037 -0.00051 -0.00088 1.03950 D7 -1.03742 0.00000 -0.00032 -0.00051 -0.00083 -1.03825 D8 1.03166 0.00000 -0.00030 -0.00066 -0.00096 1.03070 D9 3.12892 0.00000 -0.00029 -0.00052 -0.00082 3.12810 D10 1.05977 0.00001 0.00107 0.00227 0.00334 1.06311 D11 -1.02578 0.00001 0.00113 0.00224 0.00336 -1.02242 D12 -3.11120 0.00000 0.00091 0.00241 0.00332 -3.10788 D13 3.10531 0.00002 0.00093 0.00239 0.00332 3.10864 D14 1.01976 0.00002 0.00099 0.00236 0.00335 1.02311 D15 -1.06566 0.00001 0.00077 0.00253 0.00330 -1.06235 D16 -1.05843 0.00002 0.00108 0.00229 0.00336 -1.05506 D17 3.13921 0.00002 0.00114 0.00225 0.00339 -3.14059 D18 1.05379 0.00001 0.00091 0.00243 0.00334 1.05713 D19 -1.77983 0.00001 0.00009 -0.00028 -0.00019 -1.78002 D20 2.40533 -0.00001 0.00004 -0.00016 -0.00011 2.40522 D21 0.31245 -0.00001 -0.00001 -0.00015 -0.00015 0.31230 D22 1.04975 0.00001 -0.00052 0.00007 -0.00045 1.04930 D23 -3.14118 -0.00002 -0.00062 -0.00001 -0.00063 3.14138 D24 -1.04916 0.00000 -0.00039 -0.00019 -0.00058 -1.04974 D25 3.13948 0.00001 -0.00049 0.00001 -0.00048 3.13901 D26 -1.05145 -0.00002 -0.00060 -0.00006 -0.00066 -1.05210 D27 1.04057 0.00000 -0.00036 -0.00025 -0.00061 1.03996 D28 -1.03994 0.00001 -0.00052 0.00008 -0.00044 -1.04037 D29 1.05232 -0.00002 -0.00063 0.00001 -0.00062 1.05170 D30 -3.13885 0.00000 -0.00040 -0.00018 -0.00057 -3.13942 D31 1.05367 -0.00001 0.00017 -0.00033 -0.00016 1.05351 D32 -1.06329 0.00002 0.00033 -0.00035 -0.00002 -1.06331 D33 -3.13224 0.00000 0.00010 -0.00009 0.00000 -3.13224 D34 -3.12857 -0.00001 0.00009 -0.00025 -0.00016 -3.12873 D35 1.03765 0.00002 0.00025 -0.00027 -0.00001 1.03764 D36 -1.03130 0.00000 0.00002 -0.00001 0.00001 -1.03129 D37 -1.03996 -0.00002 0.00015 -0.00034 -0.00020 -1.04016 D38 3.12626 0.00002 0.00031 -0.00036 -0.00006 3.12621 D39 1.05731 -0.00001 0.00007 -0.00010 -0.00003 1.05728 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008961 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-3.077811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084881 0.821129 -0.760994 2 1 0 1.913078 0.984120 -0.071909 3 1 0 1.430361 0.287761 -1.646223 4 1 0 0.638540 1.773730 -1.048013 5 6 0 -0.496622 0.693658 1.160765 6 1 0 -0.947891 1.634300 0.833054 7 1 0 -1.274933 0.066415 1.604214 8 6 0 -1.128115 -0.246683 -1.019682 9 1 0 -0.759049 -0.760041 -1.907239 10 1 0 -1.880088 -0.859231 -0.521376 11 1 0 -1.550405 0.719508 -1.297416 12 6 0 0.628639 -1.361727 0.312437 13 1 0 1.458160 -1.194319 0.998876 14 1 0 -0.142861 -1.965412 0.791422 15 1 0 0.981911 -1.855168 -0.592658 16 7 0 0.032738 -0.025778 -0.077212 17 6 0 0.563594 0.950796 2.131012 18 7 0 1.420682 1.151776 2.885706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089640 0.000000 3 H 1.089711 1.787847 0.000000 4 H 1.090435 1.789054 1.786880 0.000000 5 C 2.492099 2.722225 3.428877 2.708108 0.000000 6 H 2.708209 3.070316 3.689996 2.464674 1.093547 7 H 3.425276 3.716851 4.234731 3.689256 1.093548 8 C 2.470727 3.414968 2.687747 2.684016 2.457107 9 H 2.685899 3.681141 2.441216 3.018530 3.405107 10 H 3.416441 4.241235 3.679666 3.681483 2.674890 11 H 2.691246 3.683423 3.032002 2.442348 2.674655 12 C 2.474929 2.701944 2.683267 3.417897 2.492084 13 H 2.701575 2.469641 3.032142 3.697411 2.722469 14 H 3.417917 3.697562 3.673408 4.239728 2.707806 15 H 2.683562 3.033119 2.429661 3.673439 3.428858 16 N 1.513873 2.134385 2.124488 2.132529 1.526563 17 C 2.941471 2.583618 3.931718 3.284667 1.459986 18 N 3.677024 3.003006 4.613566 4.058660 2.619418 6 7 8 9 10 6 H 0.000000 7 H 1.777612 0.000000 8 C 2.646359 2.646586 0.000000 9 H 3.643863 3.644100 1.089726 0.000000 10 H 2.986833 2.396073 1.090407 1.785268 0.000000 11 H 2.395573 2.986950 1.090409 1.785272 1.789790 12 C 3.425299 2.707742 2.470638 2.686014 2.690996 13 H 3.717212 3.070127 3.414880 3.681049 3.683388 14 H 3.688866 2.463846 2.684186 3.019169 2.442341 15 H 4.234759 3.689454 2.687337 2.440977 3.031173 16 N 2.132153 2.132064 1.511499 2.124869 2.133268 17 C 2.106290 2.107089 3.771301 4.580810 4.035213 18 N 3.171175 3.175936 4.868687 5.601660 5.152420 11 12 13 14 15 11 H 0.000000 12 C 3.416344 0.000000 13 H 4.241126 1.089646 0.000000 14 H 3.681470 1.090447 1.789103 0.000000 15 H 3.679438 1.089716 1.787880 1.786881 0.000000 16 N 2.133235 1.513832 2.134310 2.132496 2.124449 17 C 4.034427 2.942654 2.585246 3.286008 3.932786 18 N 5.149050 3.683306 3.010928 4.067868 4.618793 16 17 18 16 N 0.000000 17 C 2.472197 0.000000 18 N 3.477341 1.159550 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583919 -0.895558 -1.231182 2 1 0 0.365108 -1.430903 -1.222897 3 1 0 -1.414602 -1.600374 -1.205268 4 1 0 -0.654950 -0.265281 -2.118173 5 6 0 0.468738 1.001315 -0.004667 6 1 0 0.356534 1.622149 -0.897875 7 1 0 0.352988 1.634051 0.879694 8 6 0 -1.974433 0.740017 -0.008130 9 1 0 -2.791645 0.019144 -0.005081 10 1 0 -2.028153 1.366982 0.882385 11 1 0 -2.024051 1.354767 -0.907358 12 6 0 -0.589360 -0.878191 1.243680 13 1 0 0.359411 -1.414057 1.246679 14 1 0 -0.663628 -0.235467 2.121441 15 1 0 -1.420341 -1.582874 1.224323 16 7 0 -0.667117 -0.018592 0.000004 17 6 0 1.776965 0.353191 0.001337 18 7 0 2.806459 -0.180376 -0.000590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768419 1.7558826 1.7392123 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8943120422 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000505 -0.000050 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393768969 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029035 -0.000007467 -0.000012451 2 1 -0.000012260 -0.000005041 0.000006316 3 1 -0.000001045 -0.000002186 -0.000005687 4 1 -0.000011375 0.000002341 0.000002285 5 6 0.000045560 -0.000161111 0.000055489 6 1 0.000009297 0.000006394 -0.000002719 7 1 0.000009201 -0.000003898 0.000006462 8 6 -0.000007803 -0.000014545 -0.000055374 9 1 -0.000000826 -0.000000427 -0.000005349 10 1 0.000010729 -0.000003824 0.000000100 11 1 0.000011038 -0.000006583 -0.000004763 12 6 0.000021131 -0.000010158 0.000005338 13 1 -0.000003361 0.000007779 0.000004667 14 1 -0.000000559 0.000004874 -0.000000242 15 1 0.000010817 -0.000001552 0.000003943 16 7 -0.000043351 0.000056032 0.000062999 17 6 -0.000185456 0.000314614 -0.000215360 18 7 0.000119227 -0.000175241 0.000154348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314614 RMS 0.000073892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162071 RMS 0.000020684 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.48D-07 DEPred=-3.08D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00242 0.00246 0.00255 0.00528 0.01677 Eigenvalues --- 0.04879 0.04946 0.05137 0.05457 0.05811 Eigenvalues --- 0.05830 0.05863 0.05879 0.05921 0.05940 Eigenvalues --- 0.06153 0.07147 0.10702 0.13935 0.14718 Eigenvalues --- 0.15005 0.15900 0.15999 0.16000 0.16000 Eigenvalues --- 0.16026 0.16042 0.16179 0.16390 0.17129 Eigenvalues --- 0.23794 0.30618 0.31551 0.32518 0.32895 Eigenvalues --- 0.34781 0.34792 0.34793 0.34793 0.34794 Eigenvalues --- 0.34797 0.34800 0.34842 0.34854 0.35015 Eigenvalues --- 0.35240 0.40509 1.56864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.92893968D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67020 0.27151 0.05079 0.00750 Iteration 1 RMS(Cart)= 0.00058527 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 -0.00001 -0.00002 0.00000 -0.00002 2.05910 R2 2.05925 0.00001 0.00000 0.00002 0.00002 2.05927 R3 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R4 2.86081 0.00000 0.00005 -0.00006 -0.00001 2.86080 R5 2.06651 0.00000 -0.00002 0.00002 0.00001 2.06651 R6 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06649 R7 2.88479 -0.00002 0.00022 -0.00025 -0.00002 2.88476 R8 2.75897 -0.00006 -0.00011 -0.00002 -0.00013 2.75884 R9 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R10 2.06057 0.00000 -0.00001 0.00000 -0.00001 2.06056 R11 2.06057 -0.00001 -0.00001 0.00000 -0.00001 2.06056 R12 2.85632 0.00004 0.00003 0.00007 0.00009 2.85641 R13 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 R14 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.05927 0.00000 0.00000 0.00001 0.00001 2.05927 R16 2.86073 0.00001 0.00001 0.00003 0.00005 2.86078 R17 2.19123 0.00016 0.00011 -0.00001 0.00010 2.19133 A1 1.92407 0.00001 0.00005 0.00003 0.00008 1.92415 A2 1.92505 0.00001 0.00004 0.00002 0.00006 1.92511 A3 1.90317 -0.00001 -0.00003 -0.00003 -0.00006 1.90311 A4 1.92148 0.00001 -0.00002 0.00003 0.00001 1.92149 A5 1.88961 0.00000 -0.00001 0.00001 0.00000 1.88961 A6 1.89983 -0.00001 -0.00003 -0.00006 -0.00009 1.89974 A7 1.89779 0.00001 0.00009 0.00004 0.00013 1.89792 A8 1.88121 0.00000 -0.00007 0.00007 0.00000 1.88121 A9 1.92551 0.00000 0.00006 -0.00006 0.00000 1.92552 A10 1.88109 0.00001 -0.00006 0.00007 0.00001 1.88110 A11 1.92664 -0.00001 0.00001 -0.00013 -0.00013 1.92651 A12 1.94993 0.00000 -0.00003 0.00002 -0.00001 1.94992 A13 1.91892 0.00000 0.00001 0.00000 0.00001 1.91892 A14 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A15 1.89293 0.00001 0.00001 0.00005 0.00006 1.89300 A16 1.92526 0.00001 0.00003 0.00003 0.00005 1.92531 A17 1.90371 -0.00001 -0.00003 -0.00005 -0.00008 1.90363 A18 1.90366 0.00000 -0.00003 0.00000 -0.00003 1.90363 A19 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A20 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A21 1.90311 -0.00001 -0.00003 0.00000 -0.00003 1.90308 A22 1.92146 0.00000 0.00001 0.00003 0.00003 1.92149 A23 1.89982 -0.00001 0.00000 -0.00005 -0.00004 1.89978 A24 1.88960 0.00001 0.00002 0.00003 0.00005 1.88965 A25 1.92159 0.00001 0.00003 -0.00002 0.00001 1.92161 A26 1.91123 -0.00002 -0.00003 -0.00007 -0.00010 1.91113 A27 1.91386 0.00000 -0.00002 -0.00009 -0.00011 1.91375 A28 1.88411 0.00002 0.00005 0.00019 0.00024 1.88435 A29 1.92161 -0.00002 -0.00003 -0.00003 -0.00005 1.92156 A30 1.91117 0.00001 0.00000 0.00001 0.00002 1.91118 A31 3.12251 -0.00001 0.00006 -0.00014 -0.00009 3.12243 D1 1.06267 -0.00001 0.00014 -0.00011 0.00004 1.06271 D2 3.13162 0.00001 0.00020 0.00007 0.00027 3.13190 D3 -1.05416 0.00000 0.00017 -0.00001 0.00016 -1.05400 D4 -3.12685 -0.00001 0.00018 -0.00009 0.00009 -3.12676 D5 -1.05790 0.00001 0.00024 0.00009 0.00033 -1.05757 D6 1.03950 0.00001 0.00021 0.00001 0.00022 1.03972 D7 -1.03825 -0.00001 0.00013 -0.00008 0.00006 -1.03819 D8 1.03070 0.00001 0.00019 0.00010 0.00029 1.03100 D9 3.12810 0.00001 0.00016 0.00002 0.00018 3.12829 D10 1.06311 -0.00001 -0.00090 -0.00010 -0.00100 1.06211 D11 -1.02242 0.00000 -0.00090 -0.00012 -0.00103 -1.02345 D12 -3.10788 -0.00001 -0.00092 -0.00024 -0.00116 -3.10904 D13 3.10864 0.00000 -0.00085 0.00001 -0.00084 3.10779 D14 1.02311 0.00001 -0.00086 -0.00001 -0.00087 1.02224 D15 -1.06235 0.00000 -0.00088 -0.00012 -0.00101 -1.06336 D16 -1.05506 -0.00001 -0.00091 -0.00009 -0.00100 -1.05606 D17 -3.14059 -0.00001 -0.00092 -0.00011 -0.00103 3.14157 D18 1.05713 -0.00002 -0.00094 -0.00022 -0.00116 1.05597 D19 -1.78002 0.00000 0.00014 -0.00024 -0.00010 -1.78012 D20 2.40522 0.00000 -0.00002 -0.00016 -0.00018 2.40504 D21 0.31230 0.00000 0.00007 -0.00017 -0.00010 0.31220 D22 1.04930 -0.00001 0.00002 -0.00024 -0.00022 1.04909 D23 3.14138 0.00001 0.00007 -0.00019 -0.00012 3.14126 D24 -1.04974 0.00000 0.00007 -0.00010 -0.00003 -1.04977 D25 3.13901 -0.00001 0.00003 -0.00024 -0.00021 3.13879 D26 -1.05210 0.00001 0.00007 -0.00019 -0.00012 -1.05222 D27 1.03996 0.00000 0.00007 -0.00010 -0.00003 1.03993 D28 -1.04037 -0.00001 0.00003 -0.00024 -0.00021 -1.04059 D29 1.05170 0.00001 0.00008 -0.00019 -0.00011 1.05159 D30 -3.13942 0.00000 0.00007 -0.00010 -0.00003 -3.13945 D31 1.05351 0.00001 0.00000 0.00034 0.00034 1.05385 D32 -1.06331 0.00001 0.00000 0.00043 0.00043 -1.06288 D33 -3.13224 -0.00001 -0.00005 0.00021 0.00016 -3.13208 D34 -3.12873 0.00000 -0.00001 0.00030 0.00029 -3.12844 D35 1.03764 0.00000 -0.00002 0.00040 0.00038 1.03802 D36 -1.03129 -0.00001 -0.00006 0.00017 0.00011 -1.03118 D37 -1.04016 0.00001 0.00001 0.00032 0.00033 -1.03983 D38 3.12621 0.00001 0.00000 0.00042 0.00042 3.12663 D39 1.05728 -0.00001 -0.00004 0.00020 0.00015 1.05743 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-6.582007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084678 0.821180 -0.761282 2 1 0 1.912951 0.984215 -0.072313 3 1 0 1.429971 0.287716 -1.646538 4 1 0 0.638217 1.773735 -1.048297 5 6 0 -0.496554 0.693963 1.160715 6 1 0 -0.946970 1.635033 0.833047 7 1 0 -1.275394 0.067184 1.603871 8 6 0 -1.128161 -0.246897 -1.019749 9 1 0 -0.759011 -0.760268 -1.907261 10 1 0 -1.879972 -0.859555 -0.521341 11 1 0 -1.550625 0.719183 -1.297584 12 6 0 0.628820 -1.361424 0.312646 13 1 0 1.458159 -1.193719 0.999221 14 1 0 -0.142634 -1.965212 0.791571 15 1 0 0.982397 -1.854891 -0.592320 16 7 0 0.032644 -0.025633 -0.077223 17 6 0 0.563498 0.950046 2.131313 18 7 0 1.420606 1.150179 2.886290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089631 0.000000 3 H 1.089720 1.787895 0.000000 4 H 1.090444 1.789088 1.786903 0.000000 5 C 2.492097 2.722190 3.428878 2.708015 0.000000 6 H 2.707736 3.069591 3.689642 2.464043 1.093551 7 H 3.425259 3.716999 4.234713 3.688932 1.093541 8 C 2.470678 3.414913 2.687511 2.684001 2.457349 9 H 2.685783 3.680983 2.440878 3.018482 3.405312 10 H 3.416370 4.241153 3.679405 3.681464 2.675178 11 H 2.691253 3.683461 3.031812 2.442387 2.674871 12 C 2.474851 2.701704 2.683264 3.417818 2.492049 13 H 2.701606 2.469497 3.032406 3.697353 2.722192 14 H 3.417839 3.697410 3.673302 4.239643 2.707903 15 H 2.683349 3.032632 2.429498 3.673323 3.428861 16 N 1.513870 2.134331 2.124491 2.132470 1.526551 17 C 2.941996 2.584213 3.932127 3.285417 1.459915 18 N 3.677753 3.003877 4.614159 4.059794 2.619398 6 7 8 9 10 6 H 0.000000 7 H 1.777691 0.000000 8 C 2.647138 2.646451 0.000000 9 H 3.644459 3.644088 1.089725 0.000000 10 H 2.987947 2.396015 1.090403 1.785269 0.000000 11 H 2.396408 2.986520 1.090402 1.785254 1.789815 12 C 3.425301 2.708176 2.470715 2.686159 2.690993 13 H 3.716733 3.070471 3.414933 3.681217 3.683326 14 H 3.689233 2.464470 2.684167 3.019190 2.442245 15 H 4.234820 3.689885 2.687526 2.441264 3.031318 16 N 2.132146 2.132055 1.511549 2.124958 2.133253 17 C 2.106233 2.106933 3.771415 4.580861 4.035068 18 N 3.171168 3.175829 4.868796 5.601667 5.152164 11 12 13 14 15 11 H 0.000000 12 C 3.416394 0.000000 13 H 4.241142 1.089639 0.000000 14 H 3.681438 1.090445 1.789094 0.000000 15 H 3.679599 1.089720 1.787876 1.786903 0.000000 16 N 2.133254 1.513857 2.134304 2.132486 2.124510 17 C 4.034867 2.941889 2.584140 3.285158 3.932089 18 N 5.149638 3.682217 3.009369 4.066599 4.617705 16 17 18 16 N 0.000000 17 C 2.472122 0.000000 18 N 3.477266 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415518 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622536 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974627 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027829 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879580 1.242624 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121173 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353265 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770983 1.7558949 1.7392244 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8949663543 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000164 -0.000020 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393769058 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011958 0.000004547 -0.000005241 2 1 -0.000002111 0.000002203 0.000004431 3 1 0.000002748 0.000003099 0.000003696 4 1 0.000000970 0.000001244 -0.000000361 5 6 0.000007462 -0.000169916 0.000023613 6 1 -0.000003873 -0.000000915 -0.000000645 7 1 -0.000005170 -0.000003549 -0.000000715 8 6 -0.000006075 -0.000006371 -0.000011018 9 1 0.000008687 -0.000001430 0.000000168 10 1 0.000003562 -0.000001837 -0.000003859 11 1 0.000005289 -0.000002202 -0.000002633 12 6 0.000004162 -0.000013738 0.000000797 13 1 -0.000000282 0.000004231 0.000003101 14 1 0.000000558 -0.000000037 0.000000775 15 1 0.000003053 0.000001426 0.000003613 16 7 -0.000007881 0.000018219 0.000023796 17 6 -0.000047183 0.000360994 -0.000115076 18 7 0.000024127 -0.000195969 0.000075558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360994 RMS 0.000064095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037062 RMS 0.000004959 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -8.83D-08 DEPred=-6.58D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.32D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00243 0.00248 0.00264 0.00531 0.01613 Eigenvalues --- 0.04932 0.04962 0.05074 0.05460 0.05812 Eigenvalues --- 0.05832 0.05857 0.05879 0.05912 0.05967 Eigenvalues --- 0.06109 0.07224 0.10715 0.13920 0.14650 Eigenvalues --- 0.15043 0.15808 0.15978 0.16000 0.16000 Eigenvalues --- 0.16019 0.16088 0.16164 0.16477 0.17336 Eigenvalues --- 0.24750 0.29433 0.31229 0.32710 0.33330 Eigenvalues --- 0.34768 0.34790 0.34792 0.34793 0.34794 Eigenvalues --- 0.34797 0.34807 0.34846 0.34882 0.35146 Eigenvalues --- 0.35199 0.40322 1.53390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.87307442D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03098 -0.02262 -0.00454 -0.01086 0.00704 Iteration 1 RMS(Cart)= 0.00007036 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R2 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R3 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.86080 0.00001 0.00001 0.00003 0.00004 2.86084 R5 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R6 2.06649 0.00000 0.00000 0.00001 0.00001 2.06650 R7 2.88476 -0.00002 -0.00001 -0.00005 -0.00007 2.88470 R8 2.75884 -0.00001 -0.00003 0.00001 -0.00002 2.75881 R9 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R10 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R11 2.06056 0.00000 0.00000 -0.00001 0.00000 2.06056 R12 2.85641 0.00000 0.00000 0.00002 0.00002 2.85644 R13 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R16 2.86078 0.00001 0.00000 0.00004 0.00004 2.86082 R17 2.19133 0.00004 0.00001 0.00001 0.00002 2.19135 A1 1.92415 0.00000 0.00000 0.00001 0.00002 1.92416 A2 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A3 1.90311 0.00000 0.00002 -0.00003 -0.00001 1.90310 A4 1.92149 0.00000 -0.00001 0.00000 -0.00001 1.92148 A5 1.88961 0.00000 -0.00001 0.00001 0.00001 1.88962 A6 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A7 1.89792 0.00000 0.00003 -0.00002 0.00001 1.89793 A8 1.88121 0.00000 0.00000 0.00001 0.00001 1.88123 A9 1.92552 0.00000 0.00001 -0.00003 -0.00001 1.92551 A10 1.88110 0.00000 -0.00001 0.00004 0.00003 1.88113 A11 1.92651 0.00000 -0.00001 -0.00001 -0.00002 1.92650 A12 1.94992 0.00000 -0.00002 0.00000 -0.00002 1.94991 A13 1.91892 0.00000 0.00000 0.00001 0.00002 1.91894 A14 1.91890 0.00000 0.00000 0.00001 0.00001 1.91891 A15 1.89300 0.00000 -0.00001 -0.00001 -0.00002 1.89297 A16 1.92531 0.00000 0.00001 0.00001 0.00002 1.92533 A17 1.90363 0.00000 -0.00001 0.00000 0.00000 1.90363 A18 1.90363 0.00000 0.00000 -0.00002 -0.00002 1.90361 A19 1.92511 0.00000 0.00000 0.00001 0.00001 1.92511 A20 1.92411 0.00000 0.00000 0.00000 0.00001 1.92411 A21 1.90308 0.00000 0.00000 -0.00003 -0.00003 1.90305 A22 1.92149 0.00000 0.00000 0.00001 0.00001 1.92150 A23 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A24 1.88965 0.00000 -0.00001 0.00001 0.00000 1.88966 A25 1.92161 0.00000 0.00000 0.00002 0.00002 1.92162 A26 1.91113 0.00000 0.00000 -0.00002 -0.00002 1.91111 A27 1.91375 0.00000 0.00000 -0.00001 -0.00001 1.91374 A28 1.88435 0.00000 0.00001 0.00001 0.00002 1.88437 A29 1.92156 0.00000 -0.00001 0.00002 0.00001 1.92157 A30 1.91118 0.00000 0.00000 -0.00002 -0.00002 1.91116 A31 3.12243 0.00000 0.00000 0.00001 0.00001 3.12244 D1 1.06271 0.00000 -0.00001 0.00002 0.00001 1.06272 D2 3.13190 0.00000 0.00000 0.00004 0.00003 3.13193 D3 -1.05400 0.00000 0.00000 -0.00001 -0.00001 -1.05401 D4 -3.12676 0.00000 -0.00001 0.00003 0.00002 -3.12674 D5 -1.05757 0.00000 0.00000 0.00004 0.00005 -1.05753 D6 1.03972 0.00000 0.00001 0.00000 0.00001 1.03972 D7 -1.03819 0.00000 -0.00002 0.00004 0.00002 -1.03818 D8 1.03100 0.00000 -0.00001 0.00005 0.00004 1.03104 D9 3.12829 0.00000 -0.00001 0.00001 0.00000 3.12829 D10 1.06211 0.00000 -0.00003 -0.00001 -0.00004 1.06207 D11 -1.02345 0.00000 -0.00004 0.00000 -0.00004 -1.02349 D12 -3.10904 0.00000 -0.00003 0.00001 -0.00003 -3.10907 D13 3.10779 0.00000 0.00000 0.00000 -0.00001 3.10779 D14 1.02224 0.00000 -0.00001 0.00000 -0.00001 1.02223 D15 -1.06336 0.00000 -0.00001 0.00001 0.00000 -1.06336 D16 -1.05606 0.00000 -0.00003 0.00001 -0.00002 -1.05608 D17 3.14157 0.00000 -0.00004 0.00002 -0.00002 3.14155 D18 1.05597 0.00000 -0.00004 0.00002 -0.00001 1.05596 D19 -1.78012 0.00000 0.00001 -0.00021 -0.00020 -1.78031 D20 2.40504 0.00000 -0.00003 -0.00016 -0.00019 2.40485 D21 0.31220 0.00000 0.00000 -0.00020 -0.00020 0.31200 D22 1.04909 0.00000 0.00000 0.00006 0.00006 1.04915 D23 3.14126 0.00000 0.00000 0.00008 0.00008 3.14134 D24 -1.04977 0.00000 -0.00001 0.00010 0.00009 -1.04968 D25 3.13879 0.00000 -0.00001 0.00007 0.00006 3.13886 D26 -1.05222 0.00000 0.00000 0.00009 0.00009 -1.05213 D27 1.03993 0.00000 -0.00001 0.00011 0.00010 1.04003 D28 -1.04059 0.00000 0.00000 0.00007 0.00007 -1.04052 D29 1.05159 0.00000 0.00001 0.00009 0.00009 1.05168 D30 -3.13945 0.00000 -0.00001 0.00011 0.00010 -3.13935 D31 1.05385 0.00000 -0.00002 -0.00013 -0.00015 1.05370 D32 -1.06288 0.00000 -0.00002 -0.00016 -0.00017 -1.06306 D33 -3.13208 0.00000 -0.00002 -0.00017 -0.00019 -3.13227 D34 -3.12844 0.00000 -0.00002 -0.00014 -0.00016 -3.12860 D35 1.03802 0.00000 -0.00002 -0.00016 -0.00018 1.03783 D36 -1.03118 0.00000 -0.00002 -0.00018 -0.00020 -1.03138 D37 -1.03983 0.00000 -0.00002 -0.00012 -0.00014 -1.03997 D38 3.12663 0.00000 -0.00002 -0.00015 -0.00017 3.12646 D39 1.05743 0.00000 -0.00002 -0.00016 -0.00018 1.05725 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.498828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5266 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5115 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0904 -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) 110.2456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3007 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0401 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0932 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.2668 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8472 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7429 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.7856 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.324 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.7791 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.381 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7224 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9462 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.9449 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.4606 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.3124 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.07 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0701 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.3005 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.2433 -DE/DX = 0.0 ! ! A21 A(13,12,16) 109.0384 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0932 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.8492 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2692 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.0999 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.4996 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6498 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9653 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.0974 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.5027 -DE/DX = 0.0 ! ! A31 A(5,17,18) 178.9018 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.8886 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 179.4444 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.3896 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.1503 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -60.5945 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 59.5714 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -59.4841 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 59.0717 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.2376 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.8544 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.6392 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -178.1351 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 178.0635 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5699 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.926 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -60.5078 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 179.9986 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 60.5027 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -101.9932 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) 137.7986 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 17.8876 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 60.1084 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 179.9811 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.1475 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) 179.8395 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -60.2878 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 59.5837 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -59.6213 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 60.2514 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -179.8771 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.381 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -60.8988 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -179.455 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.2464 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 59.4739 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) -59.0823 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -59.5777 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 179.1426 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 60.5864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084678 0.821180 -0.761282 2 1 0 1.912951 0.984215 -0.072313 3 1 0 1.429971 0.287716 -1.646538 4 1 0 0.638217 1.773735 -1.048297 5 6 0 -0.496554 0.693963 1.160715 6 1 0 -0.946970 1.635033 0.833047 7 1 0 -1.275394 0.067184 1.603871 8 6 0 -1.128161 -0.246897 -1.019749 9 1 0 -0.759011 -0.760268 -1.907261 10 1 0 -1.879972 -0.859555 -0.521341 11 1 0 -1.550625 0.719183 -1.297584 12 6 0 0.628820 -1.361424 0.312646 13 1 0 1.458159 -1.193719 0.999221 14 1 0 -0.142634 -1.965212 0.791571 15 1 0 0.982397 -1.854891 -0.592320 16 7 0 0.032644 -0.025633 -0.077223 17 6 0 0.563498 0.950046 2.131313 18 7 0 1.420606 1.150179 2.886290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089631 0.000000 3 H 1.089720 1.787895 0.000000 4 H 1.090444 1.789088 1.786903 0.000000 5 C 2.492097 2.722190 3.428878 2.708015 0.000000 6 H 2.707736 3.069591 3.689642 2.464043 1.093551 7 H 3.425259 3.716999 4.234713 3.688932 1.093541 8 C 2.470678 3.414913 2.687511 2.684001 2.457349 9 H 2.685783 3.680983 2.440878 3.018482 3.405312 10 H 3.416370 4.241153 3.679405 3.681464 2.675178 11 H 2.691253 3.683461 3.031812 2.442387 2.674871 12 C 2.474851 2.701704 2.683264 3.417818 2.492049 13 H 2.701606 2.469497 3.032406 3.697353 2.722192 14 H 3.417839 3.697410 3.673302 4.239643 2.707903 15 H 2.683349 3.032632 2.429498 3.673323 3.428861 16 N 1.513870 2.134331 2.124491 2.132470 1.526551 17 C 2.941996 2.584213 3.932127 3.285417 1.459915 18 N 3.677753 3.003877 4.614159 4.059794 2.619398 6 7 8 9 10 6 H 0.000000 7 H 1.777691 0.000000 8 C 2.647138 2.646451 0.000000 9 H 3.644459 3.644088 1.089725 0.000000 10 H 2.987947 2.396015 1.090403 1.785269 0.000000 11 H 2.396408 2.986520 1.090402 1.785254 1.789815 12 C 3.425301 2.708176 2.470715 2.686159 2.690993 13 H 3.716733 3.070471 3.414933 3.681217 3.683326 14 H 3.689233 2.464470 2.684167 3.019190 2.442245 15 H 4.234820 3.689885 2.687526 2.441264 3.031318 16 N 2.132146 2.132055 1.511549 2.124958 2.133253 17 C 2.106233 2.106933 3.771415 4.580861 4.035068 18 N 3.171168 3.175829 4.868796 5.601667 5.152164 11 12 13 14 15 11 H 0.000000 12 C 3.416394 0.000000 13 H 4.241142 1.089639 0.000000 14 H 3.681438 1.090445 1.789094 0.000000 15 H 3.679599 1.089720 1.787876 1.786903 0.000000 16 N 2.133254 1.513857 2.134304 2.132486 2.124510 17 C 4.034867 2.941889 2.584140 3.285158 3.932089 18 N 5.149638 3.682217 3.009369 4.066599 4.617705 16 17 18 16 N 0.000000 17 C 2.472122 0.000000 18 N 3.477266 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415518 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622536 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974627 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027829 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879580 1.242624 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121173 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353265 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770983 1.7558949 1.7392244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47141 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42454 -10.40306 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74398 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65227 -0.61722 -0.60853 Alpha occ. eigenvalues -- -0.60034 -0.59334 -0.59179 -0.59115 -0.52552 Alpha occ. eigenvalues -- -0.50893 -0.50047 Alpha virt. eigenvalues -- -0.18186 -0.14117 -0.12375 -0.08297 -0.07806 Alpha virt. eigenvalues -- -0.07101 -0.06122 -0.04154 -0.03690 -0.03557 Alpha virt. eigenvalues -- -0.02107 -0.02013 -0.01685 0.00427 0.01280 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03897 0.17190 0.27890 Alpha virt. eigenvalues -- 0.27962 0.28839 0.29385 0.34988 0.36055 Alpha virt. eigenvalues -- 0.39382 0.41904 0.44270 0.47135 0.49020 Alpha virt. eigenvalues -- 0.51990 0.52647 0.54759 0.57835 0.58836 Alpha virt. eigenvalues -- 0.60943 0.61921 0.63661 0.64218 0.66887 Alpha virt. eigenvalues -- 0.68202 0.68244 0.69544 0.71481 0.72658 Alpha virt. eigenvalues -- 0.73272 0.74520 0.77618 0.77828 0.80159 Alpha virt. eigenvalues -- 0.81831 0.82407 0.99779 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24658 1.25265 1.26095 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30731 1.34494 1.37101 1.45207 1.52372 Alpha virt. eigenvalues -- 1.55014 1.59995 1.60936 1.61372 1.63375 Alpha virt. eigenvalues -- 1.65736 1.66708 1.68683 1.68956 1.76407 Alpha virt. eigenvalues -- 1.77195 1.81553 1.81999 1.82646 1.83822 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89064 1.89077 1.90529 Alpha virt. eigenvalues -- 1.90856 1.92022 1.94655 1.97197 2.07528 Alpha virt. eigenvalues -- 2.10265 2.11239 2.16831 2.20413 2.21355 Alpha virt. eigenvalues -- 2.31457 2.38768 2.40799 2.43299 2.43651 Alpha virt. eigenvalues -- 2.45536 2.46551 2.47909 2.49443 2.53360 Alpha virt. eigenvalues -- 2.61619 2.65559 2.67033 2.67460 2.71164 Alpha virt. eigenvalues -- 2.71225 2.73176 2.76827 2.80016 2.94407 Alpha virt. eigenvalues -- 2.99817 3.03127 3.03360 3.15009 3.19418 Alpha virt. eigenvalues -- 3.20229 3.21969 3.22346 3.23276 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90475 3.97329 4.09747 4.30695 Alpha virt. eigenvalues -- 4.32292 4.33542 4.54463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953242 0.387858 0.389960 0.388595 -0.042381 -0.002905 2 H 0.387858 0.469096 -0.020526 -0.021620 -0.006121 -0.000257 3 H 0.389960 -0.020526 0.490847 -0.022788 0.003880 -0.000047 4 H 0.388595 -0.021620 -0.022788 0.497755 -0.001313 0.003115 5 C -0.042381 -0.006121 0.003880 -0.001313 5.056717 0.386501 6 H -0.002905 -0.000257 -0.000047 0.003115 0.386501 0.471405 7 H 0.003576 0.000104 -0.000144 0.000015 0.386065 -0.020918 8 C -0.043515 0.003515 -0.002938 -0.002732 -0.045861 -0.002230 9 H -0.003001 -0.000007 0.002962 -0.000382 0.003616 -0.000018 10 H 0.003738 -0.000174 0.000031 0.000013 -0.003102 -0.000469 11 H -0.002942 0.000025 -0.000402 0.003115 -0.003095 0.003448 12 C -0.044237 -0.002665 -0.003305 0.003664 -0.042341 0.003572 13 H -0.002669 0.002645 -0.000364 0.000028 -0.006160 0.000105 14 H 0.003664 0.000028 0.000031 -0.000188 -0.001295 0.000015 15 H -0.003303 -0.000363 0.003295 0.000031 0.003878 -0.000145 16 N 0.229811 -0.027977 -0.028177 -0.029747 0.221181 -0.031002 17 C -0.005717 0.009706 0.000175 -0.001194 0.258674 -0.029456 18 N -0.001590 0.002239 0.000025 -0.000019 -0.080134 -0.000425 7 8 9 10 11 12 1 C 0.003576 -0.043515 -0.003001 0.003738 -0.002942 -0.044237 2 H 0.000104 0.003515 -0.000007 -0.000174 0.000025 -0.002665 3 H -0.000144 -0.002938 0.002962 0.000031 -0.000402 -0.003305 4 H 0.000015 -0.002732 -0.000382 0.000013 0.003115 0.003664 5 C 0.386065 -0.045861 0.003616 -0.003102 -0.003095 -0.042341 6 H -0.020918 -0.002230 -0.000018 -0.000469 0.003448 0.003572 7 H 0.471732 -0.002253 -0.000018 0.003454 -0.000471 -0.002912 8 C -0.002253 4.926296 0.391930 0.389359 0.389360 -0.043496 9 H -0.000018 0.391930 0.488259 -0.022241 -0.022244 -0.003002 10 H 0.003454 0.389359 -0.022241 0.495982 -0.023102 -0.002943 11 H -0.000471 0.389360 -0.022244 -0.023102 0.495974 0.003738 12 C -0.002912 -0.043496 -0.003002 -0.002943 0.003738 4.953163 13 H -0.000259 0.003513 -0.000007 0.000025 -0.000174 0.387899 14 H 0.003112 -0.002733 -0.000381 0.003116 0.000013 0.388592 15 H -0.000047 -0.002934 0.002961 -0.000403 0.000031 0.389965 16 N -0.030999 0.234942 -0.028054 -0.028726 -0.028728 0.229822 17 C -0.029148 0.004178 -0.000215 0.000125 0.000126 -0.005763 18 N -0.000341 -0.000044 0.000000 0.000001 0.000001 -0.001574 13 14 15 16 17 18 1 C -0.002669 0.003664 -0.003303 0.229811 -0.005717 -0.001590 2 H 0.002645 0.000028 -0.000363 -0.027977 0.009706 0.002239 3 H -0.000364 0.000031 0.003295 -0.028177 0.000175 0.000025 4 H 0.000028 -0.000188 0.000031 -0.029747 -0.001194 -0.000019 5 C -0.006160 -0.001295 0.003878 0.221181 0.258674 -0.080134 6 H 0.000105 0.000015 -0.000145 -0.031002 -0.029456 -0.000425 7 H -0.000259 0.003112 -0.000047 -0.030999 -0.029148 -0.000341 8 C 0.003513 -0.002733 -0.002934 0.234942 0.004178 -0.000044 9 H -0.000007 -0.000381 0.002961 -0.028054 -0.000215 0.000000 10 H 0.000025 0.003116 -0.000403 -0.028726 0.000125 0.000001 11 H -0.000174 0.000013 0.000031 -0.028728 0.000126 0.000001 12 C 0.387899 0.388592 0.389965 0.229822 -0.005763 -0.001574 13 H 0.469173 -0.021634 -0.020523 -0.027983 0.009728 0.002210 14 H -0.021634 0.497760 -0.022783 -0.029753 -0.001202 -0.000019 15 H -0.020523 -0.022783 0.490796 -0.028171 0.000175 0.000025 16 N -0.027983 -0.029753 -0.028171 6.853247 -0.037491 -0.001081 17 C 0.009728 -0.001202 0.000175 -0.037491 4.680729 0.792451 18 N 0.002210 -0.000019 0.000025 -0.001081 0.792451 6.682740 Mulliken charges: 1 1 C -0.208186 2 H 0.204497 3 H 0.187484 4 H 0.183651 5 C -0.088709 6 H 0.219711 7 H 0.219453 8 C -0.194359 9 H 0.189840 10 H 0.185317 11 H 0.185327 12 C -0.208177 13 H 0.204445 14 H 0.183657 15 H 0.187514 16 N -0.411116 17 C 0.354118 18 N -0.394466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367446 5 C 0.350455 8 C 0.366124 12 C 0.367438 16 N -0.411116 17 C 0.354118 18 N -0.394466 Electronic spatial extent (au): = 802.3481 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6755 Y= 1.0107 Z= -0.0034 Tot= 5.7648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9057 YY= -33.6708 ZZ= -34.6173 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5078 YY= 2.7271 ZZ= 1.7806 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0611 YYY= 1.2386 ZZZ= 0.0100 XYY= -5.5392 XXY= 5.1582 XXZ= -0.0111 XZZ= -5.7500 YZZ= -0.9954 YYZ= -0.0202 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.5564 YYYY= -189.5641 ZZZZ= -178.0670 XXXY= 9.7932 XXXZ= 0.0458 YYYX= 3.1165 YYYZ= 0.1085 ZZZX= -0.0409 ZZZY= -0.0865 XXYY= -126.9094 XXZZ= -134.7560 YYZZ= -55.9428 XXYZ= -0.0664 YYXZ= -0.0213 ZZXY= 0.0514 N-N= 3.158949663543D+02 E-N=-1.330048927819D+03 KE= 3.033943562825D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\03 -Mar-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2CN) ]+ Optimization\\1,1\C,1.0846775518,0.8211795538,-0.7612816076\H,1.912 95082,0.9842145716,-0.0723127271\H,1.4299708463,0.2877159231,-1.646538 4891\H,0.6382166883,1.773735275,-1.0482966853\C,-0.4965541991,0.693963 2289,1.1607148352\H,-0.9469699156,1.6350331263,0.8330468531\H,-1.27539 4054,0.0671836423,1.603871249\C,-1.1281613459,-0.2468967236,-1.0197485 706\H,-0.7590110997,-0.7602676123,-1.9072609938\H,-1.8799718826,-0.859 555224,-0.5213410257\H,-1.5506247644,0.7191825338,-1.2975843827\C,0.62 88203251,-1.3614243806,0.3126456115\H,1.4581592209,-1.1937194292,0.999 2208549\H,-0.142633739,-1.96521224,0.79157104\H,0.9823971411,-1.854890 67,-0.5923203796\N,0.0326439109,-0.0256326281,-0.0772232151\C,0.563498 313,0.9500455976,2.1313133177\N,1.4206058328,1.1501792655,2.8862899652 \\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937691\RMSD=5.025e-09\RM SF=6.410e-05\Dipole=-1.1611001,-0.6635771,-1.8318264\Quadrupole=0.4181 514,1.1132271,-1.5313785,-1.0838128,-2.5722918,-0.8793487\PG=C01 [X(C5 H11N2)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 18 minutes 37.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:32:11 2014.