Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79993/Gau-21103.inp" -scrdir="/home/scan-user-1/run/79993/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21104. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412654.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.85223 0.88109 0.29822 H -1.49558 -0.12772 0.29822 H -1.49556 1.38549 1.17188 H -2.92223 0.88111 0.29822 C 0.20111 1.60947 -0.95777 H 0.55936 0.60123 -0.95642 H 0.55778 2.11354 -1.83161 H 0.55618 2.11532 -0.08431 C -1.84993 0.87947 -2.21658 H -2.91993 0.87757 -2.21743 H -1.49347 1.38401 -3.09024 H -1.49148 -0.1287 -2.21573 C -1.85451 3.05817 -0.96059 H -1.49959 3.56364 -0.08684 H -1.49767 3.56262 -1.83414 C -3.3945 3.05575 -0.96228 N -4.5411 3.05395 -0.96354 N -1.33889 1.60705 -0.95918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,16,17,4,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,16,17,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 59.9887 estimate D2E/DX2 ! ! D29 D(14,13,18,5) -60.0113 estimate D2E/DX2 ! ! D30 D(14,13,18,9) 179.9887 estimate D2E/DX2 ! ! D31 D(15,13,18,1) 179.9887 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,18,9) -60.0113 estimate D2E/DX2 ! ! D34 D(16,13,18,1) -60.0113 estimate D2E/DX2 ! ! D35 D(16,13,18,5) 179.9887 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 59.9887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852234 0.881094 0.298224 2 1 0 -1.495580 -0.127716 0.298224 3 1 0 -1.495561 1.385492 1.171876 4 1 0 -2.922234 0.881107 0.298224 5 6 0 0.201105 1.609470 -0.957773 6 1 0 0.559355 0.601226 -0.956418 7 1 0 0.557779 2.113542 -1.831613 8 1 0 0.556180 2.115322 -0.084312 9 6 0 -1.849934 0.879470 -2.216584 10 1 0 -2.919932 0.877567 -2.217433 11 1 0 -1.493469 1.384015 -3.090235 12 1 0 -1.491475 -0.128700 -2.215732 13 6 0 -1.854506 3.058167 -0.960589 14 1 0 -1.499593 3.563636 -0.086840 15 1 0 -1.497671 3.562623 -1.834141 16 6 0 -3.394503 3.055747 -0.962282 17 7 0 -4.541101 3.053945 -0.963542 18 7 0 -1.338892 1.607050 -0.959181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733877 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711566 3.710419 4.262111 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514810 2.732078 3.444314 2.733878 2.514809 10 H 2.732860 3.060704 3.711366 2.515661 3.444314 11 H 3.444314 3.710390 4.262112 3.711596 2.733095 12 H 2.733095 2.513960 3.710618 3.063782 2.732860 13 C 2.514809 3.444313 2.733878 2.732077 2.514810 14 H 2.732886 3.711384 2.515689 3.060743 2.733069 15 H 3.444314 4.262111 3.711609 3.710376 2.732887 16 C 2.948997 3.915255 3.309133 2.557532 3.875582 17 N 3.680128 4.581508 4.076647 2.988981 4.957324 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062682 2.514748 3.710990 1.070000 1.747303 12 H 2.514870 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732805 2.514809 2.733095 14 H 3.710971 3.062644 2.514721 3.444314 3.711032 15 H 3.711014 2.514899 3.061844 2.733069 3.062558 16 C 4.653783 4.154999 4.154891 2.948754 2.558337 17 N 5.659552 5.257041 5.257026 3.679787 2.989490 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.710953 4.262112 1.070000 0.000000 15 H 2.514781 3.711000 1.070000 1.747303 0.000000 16 C 3.307084 3.915783 1.540000 2.148263 2.148263 17 N 4.074254 4.582295 2.686600 3.206113 3.206113 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.514810 3.513924 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4074753 1.7077742 1.6987978 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9408417213 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.384951362 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42569 -10.41951 Alpha occ. eigenvalues -- -10.41950 -10.40141 -1.19926 -1.07860 -0.96299 Alpha occ. eigenvalues -- -0.93809 -0.93545 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66458 -0.65270 -0.61993 -0.60978 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50311 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11993 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06023 -0.04123 -0.03668 -0.03494 Alpha virt. eigenvalues -- -0.03001 -0.01722 -0.01642 0.00517 0.00652 Alpha virt. eigenvalues -- 0.02824 0.02887 0.03747 0.17564 0.27220 Alpha virt. eigenvalues -- 0.27274 0.28129 0.29185 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39295 0.42549 0.44923 0.46901 0.48218 Alpha virt. eigenvalues -- 0.52675 0.53100 0.55535 0.57967 0.59378 Alpha virt. eigenvalues -- 0.61777 0.62271 0.63717 0.64650 0.67512 Alpha virt. eigenvalues -- 0.68574 0.68952 0.69526 0.72860 0.73991 Alpha virt. eigenvalues -- 0.74374 0.75911 0.78541 0.79268 0.79879 Alpha virt. eigenvalues -- 0.81817 0.82514 1.00067 1.03726 1.09548 Alpha virt. eigenvalues -- 1.23147 1.23541 1.25001 1.25495 1.27710 Alpha virt. eigenvalues -- 1.30236 1.34780 1.37182 1.44352 1.51430 Alpha virt. eigenvalues -- 1.53929 1.57777 1.58155 1.59212 1.62323 Alpha virt. eigenvalues -- 1.63576 1.63960 1.65460 1.67152 1.74986 Alpha virt. eigenvalues -- 1.78523 1.82962 1.83203 1.84063 1.84452 Alpha virt. eigenvalues -- 1.87861 1.88660 1.89188 1.90868 1.92941 Alpha virt. eigenvalues -- 1.93268 1.94855 1.95366 1.97314 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13468 2.18144 2.21217 2.22023 Alpha virt. eigenvalues -- 2.31434 2.38267 2.40891 2.44243 2.44884 Alpha virt. eigenvalues -- 2.46267 2.49646 2.50800 2.52535 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69762 2.70645 2.71959 Alpha virt. eigenvalues -- 2.71985 2.75508 2.75568 2.79876 2.96153 Alpha virt. eigenvalues -- 3.03264 3.07847 3.08298 3.18223 3.23851 Alpha virt. eigenvalues -- 3.24383 3.25353 3.25566 3.26960 3.33120 Alpha virt. eigenvalues -- 3.34692 3.87139 3.95780 4.05021 4.29246 Alpha virt. eigenvalues -- 4.32332 4.33054 4.51492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935210 0.391922 0.390958 0.389953 -0.039557 -0.002479 2 H 0.391922 0.486644 -0.023830 -0.021423 -0.002275 0.002445 3 H 0.390958 -0.023830 0.494132 -0.022941 -0.002242 -0.000324 4 H 0.389953 -0.021423 -0.022941 0.465915 0.003147 -0.000007 5 C -0.039557 -0.002275 -0.002242 0.003147 4.904795 0.394437 6 H -0.002479 0.002445 -0.000324 -0.000007 0.394437 0.481584 7 H 0.003344 0.000024 0.000002 -0.000153 0.391815 -0.023253 8 H -0.002391 -0.000348 0.002690 0.000015 0.391812 -0.023253 9 C -0.040168 -0.002637 0.003294 -0.002418 -0.039557 -0.002488 10 H -0.002411 -0.000294 0.000029 0.002277 0.003147 -0.000008 11 H 0.003293 0.000025 -0.000166 0.000028 -0.002242 -0.000322 12 H -0.002642 0.002693 0.000024 -0.000291 -0.002274 0.002448 13 C -0.040658 0.003485 -0.001173 -0.005310 -0.039533 0.003086 14 H -0.002402 -0.000042 0.002712 -0.000271 -0.001594 -0.000039 15 H 0.003237 -0.000130 0.000009 0.000107 -0.001590 -0.000038 16 C -0.006570 0.000189 -0.000943 0.010015 0.003287 -0.000155 17 N -0.001788 0.000029 -0.000011 0.002390 -0.000036 0.000000 18 N 0.231632 -0.025917 -0.027923 -0.026577 0.233526 -0.025271 7 8 9 10 11 12 1 C 0.003344 -0.002391 -0.040168 -0.002411 0.003293 -0.002642 2 H 0.000024 -0.000348 -0.002637 -0.000294 0.000025 0.002693 3 H 0.000002 0.002690 0.003294 0.000029 -0.000166 0.000024 4 H -0.000153 0.000015 -0.002418 0.002277 0.000028 -0.000291 5 C 0.391815 0.391812 -0.039557 0.003147 -0.002242 -0.002274 6 H -0.023253 -0.023253 -0.002488 -0.000008 -0.000322 0.002448 7 H 0.492362 -0.024514 -0.002382 0.000015 0.002686 -0.000351 8 H -0.024514 0.492368 0.003343 -0.000153 0.000001 0.000025 9 C -0.002382 0.003343 4.935177 0.389967 0.390964 0.391915 10 H 0.000015 -0.000153 0.389967 0.465922 -0.022940 -0.021428 11 H 0.002686 0.000001 0.390964 -0.022940 0.494116 -0.023829 12 H -0.000351 0.000025 0.391915 -0.021428 -0.023829 0.486667 13 C -0.002312 -0.002308 -0.040645 -0.005305 -0.001167 0.003485 14 H -0.000352 0.002722 0.003239 0.000106 0.000010 -0.000130 15 H 0.002721 -0.000353 -0.002410 -0.000268 0.002715 -0.000042 16 C 0.000057 0.000057 -0.006555 0.009992 -0.000952 0.000191 17 N 0.000001 0.000001 -0.001785 0.002386 -0.000012 0.000029 18 N -0.027028 -0.027026 0.231612 -0.026575 -0.027924 -0.025916 13 14 15 16 17 18 1 C -0.040658 -0.002402 0.003237 -0.006570 -0.001788 0.231632 2 H 0.003485 -0.000042 -0.000130 0.000189 0.000029 -0.025917 3 H -0.001173 0.002712 0.000009 -0.000943 -0.000011 -0.027923 4 H -0.005310 -0.000271 0.000107 0.010015 0.002390 -0.026577 5 C -0.039533 -0.001594 -0.001590 0.003287 -0.000036 0.233526 6 H 0.003086 -0.000039 -0.000038 -0.000155 0.000000 -0.025271 7 H -0.002312 -0.000352 0.002721 0.000057 0.000001 -0.027028 8 H -0.002308 0.002722 -0.000353 0.000057 0.000001 -0.027026 9 C -0.040645 0.003239 -0.002410 -0.006555 -0.001785 0.231612 10 H -0.005305 0.000106 -0.000268 0.009992 0.002386 -0.026575 11 H -0.001167 0.000010 0.002715 -0.000952 -0.000012 -0.027924 12 H 0.003485 -0.000130 -0.000042 0.000191 0.000029 -0.025916 13 C 5.000403 0.388722 0.388721 0.271243 -0.065449 0.224283 14 H 0.388722 0.464457 -0.022328 -0.027194 -0.000168 -0.028313 15 H 0.388721 -0.022328 0.464459 -0.027195 -0.000168 -0.028310 16 C 0.271243 -0.027194 -0.027195 4.673029 0.797142 -0.035109 17 N -0.065449 -0.000168 -0.000168 0.797142 6.658241 -0.000674 18 N 0.224283 -0.028313 -0.028310 -0.035109 -0.000674 6.840638 Mulliken charges: 1 1 C -0.208484 2 H 0.189441 3 H 0.185703 4 H 0.205544 5 C -0.195065 6 H 0.193638 7 H 0.187318 8 H 0.187311 9 C -0.208466 10 H 0.205542 11 H 0.185714 12 H 0.189428 13 C -0.079568 14 H 0.220865 15 H 0.220863 16 C 0.339471 17 N -0.390127 18 N -0.429126 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372203 5 C 0.373201 9 C 0.372218 13 C 0.362160 16 C 0.339471 17 N -0.390127 18 N -0.429126 Electronic spatial extent (au): = 2457.3926 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6653 Y= 7.5021 Z= -4.6040 Tot= 9.5348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4363 YY= -22.3260 ZZ= -29.8349 XY= -1.7607 XZ= 3.4967 YZ= -7.1867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2373 YY= 9.8731 ZZ= 2.3641 XY= -1.7607 XZ= 3.4967 YZ= -7.1867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 310.4439 YYY= -184.4131 ZZZ= 94.4296 XYY= 79.6403 XXY= -111.7659 XXZ= 42.7664 XZZ= 67.5771 YZZ= -63.3125 YYZ= 21.4723 XYZ= 1.6343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1944.8240 YYYY= -1041.2091 ZZZZ= -364.4222 XXXY= 812.3119 XXXZ= -298.7614 YYYX= 550.8095 YYYZ= 177.2708 ZZZX= -201.3503 ZZZY= 195.7447 XXYY= -565.8405 XXZZ= -308.3075 YYZZ= -236.0476 XXYZ= 107.6148 YYXZ= -76.6922 ZZXY= 176.1159 N-N= 3.129408417213D+02 E-N=-1.324304961458D+03 KE= 3.034800290390D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006235097 0.008754063 -0.015620985 2 1 0.006819602 -0.012663226 -0.003429425 3 1 0.006629799 0.008999216 0.010087514 4 1 -0.014022369 0.001323738 -0.002702629 5 6 -0.021329859 0.003106411 -0.000025114 6 1 0.000851690 -0.014524265 0.000016420 7 1 0.002046177 0.007172044 -0.013058322 8 1 0.002022869 0.007197803 0.013047935 9 6 0.006199411 0.008772800 0.015625185 10 1 -0.014027380 0.001311296 0.002685626 11 1 0.006624576 0.009000188 -0.010088764 12 1 0.006836546 -0.012651222 0.003445800 13 6 -0.046321210 -0.022726098 -0.000035341 14 1 0.005596353 0.004991394 0.013588378 15 1 0.005626246 0.004975155 -0.013581226 16 6 0.072339533 0.003052407 0.000076271 17 7 -0.032487783 -0.000690230 -0.000034896 18 7 0.000360698 -0.005401473 0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.072339533 RMS 0.015288056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039858871 RMS 0.008473648 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66363240D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04333225 RMS(Int)= 0.00056797 Iteration 2 RMS(Cart)= 0.00091910 RMS(Int)= 0.00012757 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00012757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01421 0.00000 0.03654 0.03654 2.05855 R2 2.02201 0.01469 0.00000 0.03777 0.03777 2.05977 R3 2.02201 0.01402 0.00000 0.03606 0.03606 2.05806 R4 2.91018 -0.01444 0.00000 -0.04783 -0.04783 2.86235 R5 2.02201 0.01397 0.00000 0.03593 0.03593 2.05793 R6 2.02201 0.01472 0.00000 0.03786 0.03786 2.05986 R7 2.02201 0.01472 0.00000 0.03786 0.03786 2.05986 R8 2.91018 -0.01640 0.00000 -0.05435 -0.05435 2.85583 R9 2.02201 0.01402 0.00000 0.03606 0.03606 2.05806 R10 2.02201 0.01469 0.00000 0.03776 0.03776 2.05977 R11 2.02201 0.01421 0.00000 0.03654 0.03654 2.05855 R12 2.91018 -0.01443 0.00000 -0.04783 -0.04783 2.86235 R13 2.02201 0.01531 0.00000 0.03937 0.03937 2.06137 R14 2.02201 0.01531 0.00000 0.03936 0.03936 2.06137 R15 2.91018 -0.03986 0.00000 -0.13206 -0.13206 2.77812 R16 2.91018 -0.01139 0.00000 -0.03772 -0.03772 2.87245 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00363 0.00000 0.01863 0.01829 1.92893 A2 1.91063 0.00358 0.00000 0.01989 0.01965 1.93029 A3 1.91063 -0.00463 0.00000 -0.02736 -0.02764 1.88299 A4 1.91063 0.00329 0.00000 0.02087 0.02077 1.93140 A5 1.91063 -0.00322 0.00000 -0.01803 -0.01824 1.89239 A6 1.91063 -0.00264 0.00000 -0.01400 -0.01416 1.89647 A7 1.91063 0.00351 0.00000 0.01847 0.01818 1.92881 A8 1.91063 0.00351 0.00000 0.01846 0.01817 1.92880 A9 1.91063 -0.00470 0.00000 -0.02804 -0.02832 1.88231 A10 1.91063 0.00322 0.00000 0.02108 0.02100 1.93163 A11 1.91063 -0.00277 0.00000 -0.01498 -0.01515 1.89548 A12 1.91063 -0.00277 0.00000 -0.01498 -0.01515 1.89548 A13 1.91063 0.00328 0.00000 0.02084 0.02074 1.93138 A14 1.91063 0.00358 0.00000 0.01992 0.01968 1.93032 A15 1.91063 -0.00264 0.00000 -0.01401 -0.01417 1.89646 A16 1.91063 0.00362 0.00000 0.01863 0.01829 1.92892 A17 1.91063 -0.00321 0.00000 -0.01801 -0.01822 1.89241 A18 1.91063 -0.00464 0.00000 -0.02737 -0.02765 1.88299 A19 1.91063 0.00294 0.00000 0.01377 0.01348 1.92411 A20 1.91063 -0.00035 0.00000 0.00219 0.00231 1.91294 A21 1.91063 -0.00361 0.00000 -0.01979 -0.01987 1.89076 A22 1.91063 -0.00035 0.00000 0.00218 0.00229 1.91293 A23 1.91063 -0.00361 0.00000 -0.01980 -0.01988 1.89075 A24 1.91063 0.00498 0.00000 0.02145 0.02156 1.93219 A25 1.91063 0.00035 0.00000 -0.00267 -0.00260 1.90804 A26 1.91063 -0.00089 0.00000 0.00246 0.00229 1.91293 A27 1.91063 0.00139 0.00000 0.01350 0.01334 1.92398 A28 1.91063 0.00035 0.00000 -0.00265 -0.00258 1.90805 A29 1.91063 -0.00259 0.00000 -0.02412 -0.02405 1.88658 A30 1.91063 0.00138 0.00000 0.01348 0.01333 1.92397 A31 3.14159 -0.00119 0.00000 -0.01777 -0.01777 3.12382 A32 3.14159 0.00068 0.00000 0.01009 0.01009 3.15169 D1 -1.04914 -0.00060 0.00000 -0.00313 -0.00318 -1.05231 D2 1.04526 -0.00049 0.00000 -0.00650 -0.00652 1.03874 D3 3.13965 0.00151 0.00000 0.01978 0.01976 -3.12377 D4 1.04526 -0.00097 0.00000 -0.00811 -0.00806 1.03720 D5 3.13965 -0.00086 0.00000 -0.01148 -0.01141 3.12824 D6 -1.04914 0.00114 0.00000 0.01480 0.01488 -1.03426 D7 3.13965 -0.00053 0.00000 -0.00216 -0.00222 3.13743 D8 -1.04914 -0.00042 0.00000 -0.00554 -0.00557 -1.05470 D9 1.04526 0.00158 0.00000 0.02075 0.02072 1.06598 D10 1.04682 -0.00033 0.00000 -0.00013 -0.00018 1.04664 D11 -1.04757 0.00033 0.00000 0.00012 0.00017 -1.04740 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14122 -0.00060 0.00000 -0.00386 -0.00385 3.13737 D14 1.04682 0.00005 0.00000 -0.00361 -0.00350 1.04333 D15 -1.04757 -0.00028 0.00000 -0.00373 -0.00367 -1.05124 D16 -1.04757 -0.00005 0.00000 0.00362 0.00350 -1.04407 D17 3.14122 0.00060 0.00000 0.00386 0.00386 -3.13811 D18 1.04682 0.00028 0.00000 0.00374 0.00368 1.05051 D19 1.04694 0.00043 0.00000 0.00581 0.00584 1.05279 D20 3.14134 0.00053 0.00000 0.00243 0.00249 -3.13936 D21 -1.04745 -0.00157 0.00000 -0.02048 -0.02045 -1.06790 D22 3.14134 0.00087 0.00000 0.01173 0.01166 -3.13019 D23 -1.04745 0.00097 0.00000 0.00835 0.00830 -1.03915 D24 1.04695 -0.00114 0.00000 -0.01456 -0.01463 1.03231 D25 -1.04745 0.00050 0.00000 0.00676 0.00678 -1.04067 D26 1.04694 0.00060 0.00000 0.00337 0.00342 1.05036 D27 3.14134 -0.00150 0.00000 -0.01954 -0.01952 3.12182 D28 1.04700 0.00010 0.00000 -0.00610 -0.00630 1.04070 D29 -1.04739 0.00041 0.00000 0.00368 0.00357 -1.04383 D30 3.14140 0.00071 0.00000 0.01344 0.01341 -3.12838 D31 3.14140 -0.00071 0.00000 -0.01347 -0.01345 3.12794 D32 1.04700 -0.00041 0.00000 -0.00370 -0.00359 1.04341 D33 -1.04739 -0.00011 0.00000 0.00606 0.00626 -1.04114 D34 -1.04739 -0.00031 0.00000 -0.00979 -0.00988 -1.05728 D35 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14137 D36 1.04700 0.00030 0.00000 0.00974 0.00983 1.05683 Item Value Threshold Converged? Maximum Force 0.039859 0.000450 NO RMS Force 0.008474 0.000300 NO Maximum Displacement 0.126737 0.001800 NO RMS Displacement 0.043552 0.001200 NO Predicted change in Energy=-8.782510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847733 0.875643 0.278574 2 1 0 -1.454370 -0.139783 0.249841 3 1 0 -1.476084 1.404659 1.156120 4 1 0 -2.936718 0.865083 0.268840 5 6 0 0.151953 1.627632 -0.957843 6 1 0 0.505255 0.597524 -0.956472 7 1 0 0.490750 2.146447 -1.854625 8 1 0 0.489114 2.148260 -0.061493 9 6 0 -1.845517 0.874063 -2.196909 10 1 0 -2.934493 0.861810 -2.188109 11 1 0 -1.473960 1.403083 -3.074490 12 1 0 -1.450566 -0.140720 -2.167167 13 6 0 -1.858282 3.034796 -0.960566 14 1 0 -1.479927 3.530483 -0.065549 15 1 0 -1.477950 3.529448 -1.855317 16 6 0 -3.327873 3.074084 -0.962222 17 7 0 -4.486849 3.081453 -0.963547 18 7 0 -1.359015 1.599092 -0.959193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089336 0.000000 3 H 1.089985 1.790842 0.000000 4 H 1.089080 1.790943 1.792167 0.000000 5 C 2.468392 2.676290 2.677509 3.409709 0.000000 6 H 2.671936 2.416390 3.006695 3.663353 1.089012 7 H 3.410863 3.665940 3.671957 4.230666 1.090033 8 H 2.682545 3.018144 2.428481 3.673144 1.090034 9 C 2.475485 2.677213 3.414793 2.696427 2.468407 10 H 2.695508 3.022839 3.688564 2.456951 3.409719 11 H 3.414812 3.664970 4.230611 3.688762 2.678472 12 H 2.678131 2.417012 3.665117 3.025627 2.675369 13 C 2.489481 3.421430 2.698847 2.717005 2.453805 14 H 2.702198 3.683881 2.451859 3.055881 2.660838 15 H 3.425333 4.230308 3.685577 3.706600 2.660629 16 C 2.926351 3.912551 3.271616 2.558945 3.768479 17 N 3.656965 4.587440 4.045903 2.972201 4.861287 18 N 1.514692 2.120034 2.127453 2.129784 1.511238 6 7 8 9 10 6 H 0.000000 7 H 1.790545 0.000000 8 H 1.790538 1.793134 0.000000 9 C 2.672318 2.682212 3.410876 0.000000 10 H 3.663146 3.673389 4.230665 1.089080 0.000000 11 H 3.008691 2.429145 3.672478 1.089984 1.792151 12 H 2.415786 3.016210 3.665467 1.089337 1.790962 13 C 3.395087 2.665794 2.665435 2.489472 2.717895 14 H 3.651977 2.999986 2.405759 3.425335 3.707133 15 H 3.652013 2.405924 2.999137 2.702380 3.057541 16 C 4.563579 4.029737 4.029622 2.926077 2.559629 17 N 5.575935 5.142446 5.142446 3.656554 2.972571 18 N 2.116282 2.126741 2.126742 1.514692 2.129776 11 12 13 14 15 11 H 0.000000 12 H 1.790841 0.000000 13 C 2.697937 3.421406 0.000000 14 H 3.685050 4.230295 1.090832 0.000000 15 H 2.451087 3.683495 1.090831 1.789769 0.000000 16 C 3.269697 3.912945 1.470117 2.104098 2.104089 17 N 4.043576 4.588041 2.628983 3.170111 3.170083 18 N 2.127467 2.120031 1.520037 2.131546 2.131538 16 17 18 16 C 0.000000 17 N 1.159000 0.000000 18 N 2.460084 3.461323 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4884457 1.7659675 1.7501840 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3649842309 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.015439 -0.022010 0.000001 Rot= 0.999993 -0.000004 0.000003 0.003612 Ang= -0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393511039 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495018 0.001246136 -0.001819677 2 1 -0.000314189 -0.000295444 0.000874765 3 1 -0.000373162 -0.000666369 0.000824654 4 1 -0.000235088 -0.000528668 0.000901007 5 6 -0.002145676 0.000472593 -0.000006164 6 1 0.001608520 0.000256269 0.000001836 7 1 0.001225431 -0.000250921 0.000158327 8 1 0.001225996 -0.000252445 -0.000156396 9 6 0.000486108 0.001246680 0.001821395 10 1 -0.000233203 -0.000520413 -0.000905787 11 1 -0.000365601 -0.000671398 -0.000825023 12 1 -0.000319528 -0.000296402 -0.000872098 13 6 -0.011664733 -0.001663232 -0.000007647 14 1 0.002269631 0.001123612 0.000209005 15 1 0.002270887 0.001123218 -0.000204417 16 6 0.005637048 0.001291874 0.000003537 17 7 -0.001322179 0.000001184 -0.000000091 18 7 0.001754721 -0.001616272 0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011664733 RMS 0.002019515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278627 RMS 0.001019898 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.56D-03 DEPred=-8.78D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0854D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04784 0.04887 0.05044 0.05047 0.05660 Eigenvalues --- 0.05877 0.05887 0.05887 0.05967 0.05967 Eigenvalues --- 0.05967 0.06110 0.14265 0.14489 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16884 Eigenvalues --- 0.22140 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30195 0.36885 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37907 1.36361 RFO step: Lambda=-5.29007343D-04 EMin= 2.29999948D-03 Quartic linear search produced a step of 0.01141. Iteration 1 RMS(Cart)= 0.01395851 RMS(Int)= 0.00010314 Iteration 2 RMS(Cart)= 0.00013344 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00014 0.00042 0.00112 0.00154 2.06008 R2 2.05977 0.00021 0.00043 0.00135 0.00178 2.06155 R3 2.05806 0.00023 0.00041 0.00136 0.00178 2.05984 R4 2.86235 0.00089 -0.00055 0.00220 0.00166 2.86401 R5 2.05793 0.00028 0.00041 0.00149 0.00190 2.05983 R6 2.05986 0.00013 0.00043 0.00113 0.00156 2.06142 R7 2.05986 0.00013 0.00043 0.00112 0.00156 2.06142 R8 2.85583 0.00192 -0.00062 0.00570 0.00508 2.86091 R9 2.05806 0.00023 0.00041 0.00136 0.00177 2.05984 R10 2.05977 0.00021 0.00043 0.00135 0.00178 2.06155 R11 2.05855 0.00014 0.00042 0.00111 0.00153 2.06008 R12 2.86235 0.00089 -0.00055 0.00220 0.00166 2.86401 R13 2.06137 0.00147 0.00045 0.00479 0.00524 2.06661 R14 2.06137 0.00147 0.00045 0.00479 0.00523 2.06661 R15 2.77812 -0.00428 -0.00151 -0.01779 -0.01930 2.75882 R16 2.87245 0.00270 -0.00043 0.00878 0.00835 2.88081 R17 2.19019 0.00132 0.00027 0.00147 0.00174 2.19193 A1 1.92893 -0.00110 0.00021 -0.00707 -0.00689 1.92204 A2 1.93029 -0.00100 0.00022 -0.00591 -0.00571 1.92458 A3 1.88299 0.00097 -0.00032 0.00539 0.00506 1.88805 A4 1.93140 -0.00109 0.00024 -0.00606 -0.00586 1.92554 A5 1.89239 0.00122 -0.00021 0.00732 0.00708 1.89948 A6 1.89647 0.00115 -0.00016 0.00719 0.00700 1.90347 A7 1.92881 -0.00150 0.00021 -0.00925 -0.00909 1.91973 A8 1.92880 -0.00150 0.00021 -0.00926 -0.00910 1.91970 A9 1.88231 0.00186 -0.00032 0.01108 0.01071 1.89303 A10 1.93163 -0.00120 0.00024 -0.00696 -0.00675 1.92488 A11 1.89548 0.00127 -0.00017 0.00775 0.00754 1.90302 A12 1.89548 0.00127 -0.00017 0.00775 0.00754 1.90302 A13 1.93138 -0.00110 0.00024 -0.00607 -0.00587 1.92550 A14 1.93032 -0.00100 0.00022 -0.00589 -0.00569 1.92462 A15 1.89646 0.00115 -0.00016 0.00718 0.00699 1.90346 A16 1.92892 -0.00110 0.00021 -0.00708 -0.00689 1.92203 A17 1.89241 0.00122 -0.00021 0.00732 0.00708 1.89949 A18 1.88299 0.00098 -0.00032 0.00540 0.00506 1.88805 A19 1.92411 -0.00101 0.00015 -0.02123 -0.02133 1.90279 A20 1.91294 -0.00032 0.00003 0.00815 0.00814 1.92108 A21 1.89076 -0.00096 -0.00023 -0.00843 -0.00879 1.88197 A22 1.91293 -0.00032 0.00003 0.00815 0.00814 1.92107 A23 1.89075 -0.00097 -0.00023 -0.00844 -0.00880 1.88195 A24 1.93219 0.00358 0.00025 0.02126 0.02147 1.95366 A25 1.90804 0.00012 -0.00003 0.00145 0.00142 1.90945 A26 1.91293 -0.00006 0.00003 0.00081 0.00083 1.91376 A27 1.92398 0.00003 0.00015 -0.00018 -0.00003 1.92394 A28 1.90805 0.00012 -0.00003 0.00145 0.00142 1.90947 A29 1.88658 -0.00024 -0.00027 -0.00335 -0.00362 1.88296 A30 1.92397 0.00003 0.00015 -0.00018 -0.00003 1.92393 A31 3.12382 -0.00002 -0.00020 -0.00055 -0.00075 3.12307 A32 3.15169 0.00001 0.00012 0.00026 0.00037 3.15206 D1 -1.05231 -0.00010 -0.00004 0.00031 0.00027 -1.05204 D2 1.03874 0.00009 -0.00007 0.00345 0.00338 1.04212 D3 -3.12377 0.00011 0.00023 0.00363 0.00386 -3.11991 D4 1.03720 -0.00017 -0.00009 -0.00097 -0.00106 1.03613 D5 3.12824 0.00001 -0.00013 0.00218 0.00205 3.13029 D6 -1.03426 0.00004 0.00017 0.00236 0.00252 -1.03174 D7 3.13743 -0.00010 -0.00003 0.00021 0.00018 3.13762 D8 -1.05470 0.00008 -0.00006 0.00335 0.00329 -1.05141 D9 1.06598 0.00010 0.00024 0.00353 0.00377 1.06975 D10 1.04664 0.00003 0.00000 0.00134 0.00134 1.04798 D11 -1.04740 -0.00004 0.00000 -0.00140 -0.00140 -1.04880 D12 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D13 3.13737 0.00002 -0.00004 0.00099 0.00095 3.13832 D14 1.04333 -0.00005 -0.00004 -0.00175 -0.00179 1.04154 D15 -1.05124 -0.00002 -0.00004 -0.00038 -0.00042 -1.05166 D16 -1.04407 0.00005 0.00004 0.00170 0.00174 -1.04233 D17 -3.13811 -0.00002 0.00004 -0.00104 -0.00100 -3.13911 D18 1.05051 0.00002 0.00004 0.00033 0.00037 1.05088 D19 1.05279 -0.00007 0.00007 -0.00147 -0.00140 1.05138 D20 -3.13936 0.00011 0.00003 0.00168 0.00171 -3.13765 D21 -1.06790 -0.00009 -0.00023 -0.00165 -0.00188 -1.06978 D22 -3.13019 -0.00001 0.00013 -0.00031 -0.00018 -3.13036 D23 -1.03915 0.00017 0.00009 0.00284 0.00293 -1.03621 D24 1.03231 -0.00003 -0.00017 -0.00049 -0.00066 1.03166 D25 -1.04067 -0.00008 0.00008 -0.00159 -0.00151 -1.04219 D26 1.05036 0.00010 0.00004 0.00156 0.00160 1.05196 D27 3.12182 -0.00010 -0.00022 -0.00177 -0.00199 3.11983 D28 1.04070 0.00117 -0.00007 0.01702 0.01689 1.05759 D29 -1.04383 0.00115 0.00004 0.01740 0.01738 -1.02645 D30 -3.12838 0.00114 0.00015 0.01779 0.01788 -3.11050 D31 3.12794 -0.00114 -0.00015 -0.01801 -0.01810 3.10985 D32 1.04341 -0.00116 -0.00004 -0.01762 -0.01760 1.02581 D33 -1.04114 -0.00117 0.00007 -0.01724 -0.01711 -1.05824 D34 -1.05728 0.00002 -0.00011 -0.00050 -0.00061 -1.05789 D35 3.14137 0.00000 0.00000 -0.00011 -0.00012 3.14126 D36 1.05683 -0.00002 0.00011 0.00027 0.00038 1.05721 Item Value Threshold Converged? Maximum Force 0.004279 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.075244 0.001800 NO RMS Displacement 0.013909 0.001200 NO Predicted change in Energy=-2.661424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848390 0.868084 0.279663 2 1 0 -1.449402 -0.146189 0.257620 3 1 0 -1.484000 1.395675 1.162265 4 1 0 -2.938163 0.845381 0.275167 5 6 0 0.150023 1.634948 -0.957963 6 1 0 0.523070 0.610756 -0.956619 7 1 0 0.492567 2.155466 -1.853337 8 1 0 0.491064 2.157242 -0.063049 9 6 0 -1.846359 0.866607 -2.197977 10 1 0 -2.936137 0.843893 -2.195214 11 1 0 -1.480592 1.393176 -3.080619 12 1 0 -1.447350 -0.147614 -2.174108 13 6 0 -1.870624 3.031554 -0.960475 14 1 0 -1.474371 3.527245 -0.069836 15 1 0 -1.472350 3.526349 -1.850710 16 6 0 -3.329139 3.095241 -0.962173 17 7 0 -4.488765 3.121271 -0.963569 18 7 0 -1.363348 1.593973 -0.959192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090149 0.000000 3 H 1.090926 1.787994 0.000000 4 H 1.090019 1.788834 1.790072 0.000000 5 C 2.472540 2.684819 2.687499 3.417736 0.000000 6 H 2.686714 2.436799 3.022267 3.681370 1.090016 7 H 3.418643 3.677635 3.684828 4.244615 1.090858 8 H 2.693033 3.028866 2.445865 3.687136 1.090857 9 C 2.477641 2.685755 3.420884 2.703503 2.472554 10 H 2.703478 3.034309 3.699437 2.470382 3.417740 11 H 3.420891 3.676201 4.242887 3.699445 2.687570 12 H 2.685790 2.431729 3.676203 3.034388 2.684798 13 C 2.493801 3.429173 2.707694 2.728700 2.456324 14 H 2.707985 3.688085 2.462064 3.074754 2.647303 15 H 3.427284 4.234751 3.690248 3.722305 2.646978 16 C 2.948730 3.940580 3.287294 2.597257 3.773201 17 N 3.687013 4.626588 4.065153 3.019687 4.871093 18 N 1.515567 2.125135 2.134119 2.136370 1.513926 6 7 8 9 10 6 H 0.000000 7 H 1.786383 0.000000 8 H 1.786367 1.790289 0.000000 9 C 2.687122 2.692676 3.418654 0.000000 10 H 3.681656 3.686884 4.244611 1.090019 0.000000 11 H 3.022949 2.445539 3.684691 1.090926 1.790047 12 H 2.437204 3.028259 3.677823 1.090148 1.788860 13 C 3.404416 2.673837 2.673456 2.493791 2.728692 14 H 3.644457 2.988562 2.395807 3.427296 3.722146 15 H 3.644418 2.395877 2.987504 2.708267 3.075212 16 C 4.583908 4.035193 4.035123 2.948332 2.596807 17 N 5.605464 5.151518 5.151600 3.686406 3.018949 18 N 2.127274 2.135225 2.135225 1.515568 2.136360 11 12 13 14 15 11 H 0.000000 12 H 1.787989 0.000000 13 C 2.707659 3.429165 0.000000 14 H 3.690408 4.234771 1.093602 0.000000 15 H 2.462351 3.688254 1.093601 1.780876 0.000000 16 C 3.286634 3.940308 1.459906 2.103107 2.103097 17 N 4.064151 4.626145 2.619679 3.170197 3.170153 18 N 2.134131 2.125136 1.524457 2.130921 2.130907 16 17 18 16 C 0.000000 17 N 1.159919 0.000000 18 N 2.473490 3.478634 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4686981 1.7529029 1.7363469 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6953314378 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.018242 -0.005199 -0.000107 Rot= 0.999998 -0.000008 -0.000007 0.001928 Ang= -0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393766033 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166072 0.000293207 -0.000497408 2 1 -0.000171090 0.000236479 0.000087667 3 1 -0.000128071 -0.000164456 -0.000269156 4 1 0.000239981 0.000113001 -0.000055141 5 6 -0.000541257 0.000204311 -0.000001415 6 1 -0.000160841 0.000210041 -0.000001844 7 1 -0.000155186 -0.000202664 0.000222710 8 1 -0.000154413 -0.000205462 -0.000219869 9 6 0.000167105 0.000293329 0.000495389 10 1 0.000240735 0.000109120 0.000055816 11 1 -0.000126657 -0.000163322 0.000270662 12 1 -0.000171974 0.000234817 -0.000088220 13 6 -0.000857120 0.000793109 0.000000668 14 1 0.000504468 0.000101404 -0.000334194 15 1 0.000501953 0.000102235 0.000333038 16 6 -0.001041762 -0.000804194 -0.000000200 17 7 0.000734837 0.000054929 0.000002795 18 7 0.000953219 -0.001205881 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205881 RMS 0.000400672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260465 RMS 0.000293271 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.55D-04 DEPred=-2.66D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 8.4853D-01 2.0425D-01 Trust test= 9.58D-01 RLast= 6.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04510 Eigenvalues --- 0.04766 0.04912 0.05044 0.05045 0.05504 Eigenvalues --- 0.05514 0.05802 0.05812 0.05835 0.05870 Eigenvalues --- 0.05907 0.05913 0.14248 0.14550 0.15707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16713 Eigenvalues --- 0.24034 0.26682 0.28519 0.28519 0.29007 Eigenvalues --- 0.32845 0.36958 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38221 1.36990 RFO step: Lambda=-3.46108678D-05 EMin= 2.29961639D-03 Quartic linear search produced a step of -0.03659. Iteration 1 RMS(Cart)= 0.00495724 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00028 -0.00006 -0.00051 -0.00056 2.05952 R2 2.06155 -0.00034 -0.00007 -0.00063 -0.00069 2.06086 R3 2.05984 -0.00024 -0.00006 -0.00038 -0.00044 2.05940 R4 2.86401 -0.00086 -0.00006 -0.00284 -0.00290 2.86110 R5 2.05983 -0.00025 -0.00007 -0.00039 -0.00046 2.05937 R6 2.06142 -0.00033 -0.00006 -0.00062 -0.00067 2.06075 R7 2.06142 -0.00033 -0.00006 -0.00061 -0.00067 2.06075 R8 2.86091 -0.00101 -0.00019 -0.00302 -0.00321 2.85769 R9 2.05984 -0.00024 -0.00006 -0.00038 -0.00044 2.05939 R10 2.06155 -0.00034 -0.00007 -0.00063 -0.00069 2.06086 R11 2.06008 -0.00028 -0.00006 -0.00051 -0.00056 2.05952 R12 2.86401 -0.00086 -0.00006 -0.00284 -0.00290 2.86111 R13 2.06661 -0.00004 -0.00019 0.00048 0.00028 2.06689 R14 2.06661 -0.00004 -0.00019 0.00048 0.00029 2.06689 R15 2.75882 0.00027 0.00071 -0.00123 -0.00052 2.75830 R16 2.88081 0.00029 -0.00031 0.00169 0.00138 2.88219 R17 2.19193 -0.00073 -0.00006 -0.00030 -0.00037 2.19156 A1 1.92204 -0.00005 0.00025 -0.00050 -0.00025 1.92179 A2 1.92458 0.00001 0.00021 -0.00033 -0.00012 1.92446 A3 1.88805 0.00020 -0.00018 0.00189 0.00170 1.88975 A4 1.92554 0.00003 0.00021 -0.00089 -0.00067 1.92487 A5 1.89948 0.00001 -0.00026 0.00063 0.00038 1.89985 A6 1.90347 -0.00019 -0.00026 -0.00073 -0.00099 1.90248 A7 1.91973 0.00005 0.00033 -0.00074 -0.00041 1.91932 A8 1.91970 0.00005 0.00033 -0.00074 -0.00041 1.91929 A9 1.89303 -0.00011 -0.00039 0.00007 -0.00032 1.89270 A10 1.92488 0.00009 0.00025 0.00038 0.00063 1.92551 A11 1.90302 -0.00004 -0.00028 0.00053 0.00025 1.90327 A12 1.90302 -0.00004 -0.00028 0.00052 0.00025 1.90327 A13 1.92550 0.00003 0.00021 -0.00086 -0.00065 1.92486 A14 1.92462 0.00001 0.00021 -0.00036 -0.00015 1.92448 A15 1.90346 -0.00019 -0.00026 -0.00071 -0.00097 1.90249 A16 1.92203 -0.00005 0.00025 -0.00050 -0.00025 1.92178 A17 1.89949 0.00001 -0.00026 0.00062 0.00036 1.89985 A18 1.88805 0.00020 -0.00019 0.00188 0.00170 1.88975 A19 1.90279 -0.00031 0.00078 -0.00613 -0.00534 1.89744 A20 1.92108 0.00068 -0.00030 0.00520 0.00490 1.92598 A21 1.88197 0.00010 0.00032 -0.00113 -0.00080 1.88117 A22 1.92107 0.00068 -0.00030 0.00523 0.00493 1.92600 A23 1.88195 0.00010 0.00032 -0.00111 -0.00078 1.88117 A24 1.95366 -0.00126 -0.00079 -0.00249 -0.00327 1.95039 A25 1.90945 0.00005 -0.00005 0.00186 0.00181 1.91126 A26 1.91376 0.00003 -0.00003 -0.00071 -0.00075 1.91301 A27 1.92394 -0.00015 0.00000 -0.00237 -0.00238 1.92157 A28 1.90947 0.00004 -0.00005 0.00185 0.00180 1.91127 A29 1.88296 0.00018 0.00013 0.00180 0.00194 1.88490 A30 1.92393 -0.00015 0.00000 -0.00232 -0.00233 1.92161 A31 3.12307 0.00014 0.00003 0.00247 0.00249 3.12556 A32 3.15206 -0.00008 -0.00001 -0.00142 -0.00144 3.15062 D1 -1.05204 -0.00002 -0.00001 -0.00706 -0.00707 -1.05912 D2 1.04212 0.00009 -0.00012 -0.00409 -0.00422 1.03790 D3 -3.11991 -0.00017 -0.00014 -0.00898 -0.00912 -3.12903 D4 1.03613 0.00005 0.00004 -0.00621 -0.00618 1.02996 D5 3.13029 0.00015 -0.00007 -0.00324 -0.00332 3.12697 D6 -1.03174 -0.00011 -0.00009 -0.00813 -0.00822 -1.03996 D7 3.13762 -0.00003 -0.00001 -0.00735 -0.00735 3.13026 D8 -1.05141 0.00007 -0.00012 -0.00437 -0.00450 -1.05591 D9 1.06975 -0.00019 -0.00014 -0.00926 -0.00940 1.06035 D10 1.04798 0.00005 -0.00005 0.00112 0.00107 1.04905 D11 -1.04880 -0.00005 0.00005 -0.00028 -0.00022 -1.04903 D12 3.14119 0.00000 0.00000 0.00039 0.00040 3.14158 D13 3.13832 0.00002 -0.00003 0.00057 0.00054 3.13886 D14 1.04154 -0.00008 0.00007 -0.00082 -0.00076 1.04078 D15 -1.05166 -0.00003 0.00002 -0.00015 -0.00014 -1.05180 D16 -1.04233 0.00008 -0.00006 0.00167 0.00161 -1.04072 D17 -3.13911 -0.00002 0.00004 0.00028 0.00032 -3.13880 D18 1.05088 0.00003 -0.00001 0.00095 0.00094 1.05181 D19 1.05138 -0.00008 0.00005 0.00444 0.00449 1.05587 D20 -3.13765 0.00003 -0.00006 0.00741 0.00735 -3.13030 D21 -1.06978 0.00019 0.00007 0.00935 0.00942 -1.06036 D22 -3.13036 -0.00015 0.00001 0.00333 0.00334 -3.12703 D23 -1.03621 -0.00004 -0.00011 0.00631 0.00620 -1.03001 D24 1.03166 0.00011 0.00002 0.00825 0.00827 1.03993 D25 -1.04219 -0.00009 0.00006 0.00417 0.00423 -1.03796 D26 1.05196 0.00002 -0.00006 0.00715 0.00709 1.05905 D27 3.11983 0.00017 0.00007 0.00909 0.00916 3.12900 D28 1.05759 0.00021 -0.00062 0.00679 0.00617 1.06376 D29 -1.02645 0.00013 -0.00064 0.00482 0.00418 -1.02227 D30 -3.11050 0.00005 -0.00065 0.00283 0.00218 -3.10832 D31 3.10985 -0.00005 0.00066 -0.00161 -0.00095 3.10890 D32 1.02581 -0.00013 0.00064 -0.00358 -0.00294 1.02287 D33 -1.05824 -0.00020 0.00063 -0.00557 -0.00494 -1.06318 D34 -1.05789 0.00008 0.00002 0.00262 0.00264 -1.05525 D35 3.14126 0.00000 0.00000 0.00064 0.00065 -3.14128 D36 1.05721 -0.00007 -0.00001 -0.00134 -0.00136 1.05585 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.021589 0.001800 NO RMS Displacement 0.004958 0.001200 NO Predicted change in Energy=-1.769937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848166 0.870015 0.277977 2 1 0 -1.456683 -0.146842 0.255267 3 1 0 -1.480010 1.393922 1.160759 4 1 0 -2.937844 0.855096 0.274480 5 6 0 0.150630 1.635370 -0.957845 6 1 0 0.523542 0.611388 -0.956817 7 1 0 0.493305 2.155613 -1.852895 8 1 0 0.491578 2.156752 -0.062797 9 6 0 -1.845787 0.868364 -2.196498 10 1 0 -2.935468 0.853414 -2.195066 11 1 0 -1.475977 1.391123 -3.079269 12 1 0 -1.454297 -0.148442 -2.171708 13 6 0 -1.871730 3.031173 -0.960690 14 1 0 -1.472720 3.528349 -0.071927 15 1 0 -1.471516 3.527031 -1.849650 16 6 0 -3.330297 3.086855 -0.961703 17 7 0 -4.489795 3.109847 -0.962466 18 7 0 -1.361031 1.594029 -0.959275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089850 0.000000 3 H 1.090560 1.787292 0.000000 4 H 1.089786 1.788320 1.789163 0.000000 5 C 2.471479 2.689123 2.684356 3.415571 0.000000 6 H 2.686374 2.442407 3.018395 3.681940 1.089773 7 H 3.416996 3.680775 3.681882 4.241445 1.090501 8 H 2.691880 3.033716 2.442572 3.683612 1.090502 9 C 2.474476 2.682014 3.417774 2.701573 2.471486 10 H 2.701563 3.031741 3.697576 2.469547 3.415578 11 H 3.417773 3.672171 4.240031 3.697568 2.684389 12 H 2.682041 2.426977 3.672177 3.031804 2.689097 13 C 2.491075 3.427915 2.708244 2.719844 2.457278 14 H 2.707422 3.689763 2.464822 3.068040 2.646410 15 H 3.424675 4.234176 3.689551 3.715007 2.646706 16 C 2.940731 3.930426 3.285488 2.581262 3.771429 17 N 3.678824 4.613964 4.063409 3.003745 4.869050 18 N 1.514031 2.124829 2.132778 2.134130 1.512227 6 7 8 9 10 6 H 0.000000 7 H 1.785638 0.000000 8 H 1.785621 1.790099 0.000000 9 C 2.686367 2.691919 3.417002 0.000000 10 H 3.681927 3.683652 4.241451 1.089784 0.000000 11 H 3.018421 2.442644 3.681923 1.090560 1.789151 12 H 2.442365 3.033722 3.680741 1.089850 1.788332 13 C 3.404806 2.675075 2.675080 2.491112 2.719900 14 H 3.643729 2.986889 2.395794 3.424691 3.715189 15 H 3.643952 2.396105 2.987347 2.707194 3.067686 16 C 4.580397 4.035018 4.034830 2.941121 2.581730 17 N 5.601417 5.151186 5.150910 3.679383 3.004451 18 N 2.125372 2.133658 2.133656 1.514034 2.134137 11 12 13 14 15 11 H 0.000000 12 H 1.787287 0.000000 13 C 2.708276 3.427939 0.000000 14 H 3.689424 4.234172 1.093752 0.000000 15 H 2.464567 3.689597 1.093753 1.777723 0.000000 16 C 3.286046 3.930730 1.459630 2.106469 2.106483 17 N 4.064230 4.614430 2.619247 3.173475 3.173507 18 N 2.132781 2.124829 1.525188 2.131069 2.131073 16 17 18 16 C 0.000000 17 N 1.159726 0.000000 18 N 2.471142 3.476619 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4780118 1.7563218 1.7396016 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9161332356 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006237 0.002720 -0.000349 Rot= 1.000000 -0.000028 -0.000053 -0.000813 Ang= -0.09 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393783054 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036595 0.000032530 0.000016522 2 1 -0.000025575 0.000061990 0.000022438 3 1 -0.000038587 -0.000037391 -0.000055265 4 1 0.000098221 -0.000062225 0.000020293 5 6 -0.000206611 0.000036899 -0.000000163 6 1 -0.000044134 0.000038284 -0.000000803 7 1 -0.000043421 -0.000051534 0.000052903 8 1 -0.000043963 -0.000052310 -0.000054002 9 6 0.000036253 0.000041582 -0.000015241 10 1 0.000094413 -0.000060577 -0.000018068 11 1 -0.000037512 -0.000038001 0.000055714 12 1 -0.000028732 0.000061333 -0.000022450 13 6 0.000218142 0.000542287 -0.000001415 14 1 -0.000054688 -0.000011128 -0.000110157 15 1 -0.000054119 -0.000011385 0.000111040 16 6 -0.000486840 0.000127504 -0.000003377 17 7 0.000276956 -0.000051015 -0.000000820 18 7 0.000303603 -0.000566844 0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566844 RMS 0.000151263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596524 RMS 0.000093383 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-05 DEPred=-1.77D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 8.4853D-01 1.0105D-01 Trust test= 9.62D-01 RLast= 3.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.04705 Eigenvalues --- 0.04819 0.04897 0.05044 0.05141 0.05329 Eigenvalues --- 0.05518 0.05816 0.05816 0.05868 0.05872 Eigenvalues --- 0.05895 0.05913 0.14256 0.14532 0.15677 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16596 Eigenvalues --- 0.23806 0.25477 0.28231 0.28519 0.28704 Eigenvalues --- 0.33622 0.37113 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37289 0.37610 1.36332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.44449164D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96175 0.03825 Iteration 1 RMS(Cart)= 0.00253976 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00007 0.00002 -0.00026 -0.00023 2.05928 R2 2.06086 -0.00008 0.00003 -0.00029 -0.00027 2.06059 R3 2.05940 -0.00010 0.00002 -0.00031 -0.00030 2.05910 R4 2.86110 -0.00002 0.00011 -0.00049 -0.00038 2.86073 R5 2.05937 -0.00005 0.00002 -0.00020 -0.00018 2.05919 R6 2.06075 -0.00008 0.00003 -0.00031 -0.00028 2.06047 R7 2.06075 -0.00008 0.00003 -0.00031 -0.00029 2.06046 R8 2.85769 -0.00034 0.00012 -0.00161 -0.00149 2.85621 R9 2.05939 -0.00009 0.00002 -0.00030 -0.00029 2.05911 R10 2.06086 -0.00008 0.00003 -0.00030 -0.00027 2.06059 R11 2.05952 -0.00007 0.00002 -0.00026 -0.00023 2.05928 R12 2.86111 -0.00002 0.00011 -0.00051 -0.00040 2.86071 R13 2.06689 -0.00011 -0.00001 -0.00025 -0.00026 2.06663 R14 2.06689 -0.00011 -0.00001 -0.00025 -0.00026 2.06664 R15 2.75830 0.00021 0.00002 0.00061 0.00063 2.75893 R16 2.88219 0.00060 -0.00005 0.00221 0.00215 2.88434 R17 2.19156 -0.00028 0.00001 -0.00025 -0.00024 2.19133 A1 1.92179 -0.00001 0.00001 -0.00019 -0.00018 1.92161 A2 1.92446 -0.00005 0.00000 -0.00035 -0.00034 1.92411 A3 1.88975 0.00001 -0.00007 0.00026 0.00019 1.88994 A4 1.92487 -0.00002 0.00003 -0.00011 -0.00008 1.92479 A5 1.89985 0.00000 -0.00001 0.00011 0.00009 1.89995 A6 1.90248 0.00007 0.00004 0.00029 0.00033 1.90282 A7 1.91932 0.00002 0.00002 -0.00002 0.00000 1.91932 A8 1.91929 0.00002 0.00002 -0.00001 0.00000 1.91930 A9 1.89270 -0.00004 0.00001 -0.00036 -0.00034 1.89236 A10 1.92551 0.00003 -0.00002 0.00040 0.00038 1.92589 A11 1.90327 -0.00001 -0.00001 -0.00001 -0.00002 1.90325 A12 1.90327 -0.00002 -0.00001 -0.00002 -0.00003 1.90324 A13 1.92486 -0.00002 0.00002 -0.00009 -0.00007 1.92479 A14 1.92448 -0.00005 0.00001 -0.00036 -0.00035 1.92412 A15 1.90249 0.00006 0.00004 0.00027 0.00030 1.90280 A16 1.92178 -0.00001 0.00001 -0.00018 -0.00017 1.92161 A17 1.89985 0.00000 -0.00001 0.00011 0.00010 1.89995 A18 1.88975 0.00001 -0.00006 0.00027 0.00021 1.88995 A19 1.89744 -0.00005 0.00020 -0.00116 -0.00096 1.89648 A20 1.92598 -0.00004 -0.00019 0.00055 0.00036 1.92635 A21 1.88117 0.00005 0.00003 0.00016 0.00019 1.88136 A22 1.92600 -0.00005 -0.00019 0.00049 0.00031 1.92631 A23 1.88117 0.00004 0.00003 0.00013 0.00016 1.88133 A24 1.95039 0.00005 0.00013 -0.00022 -0.00010 1.95030 A25 1.91126 -0.00003 -0.00007 -0.00030 -0.00037 1.91089 A26 1.91301 0.00002 0.00003 0.00033 0.00036 1.91336 A27 1.92157 0.00003 0.00009 0.00024 0.00033 1.92190 A28 1.91127 -0.00002 -0.00007 -0.00029 -0.00036 1.91091 A29 1.88490 -0.00002 -0.00007 -0.00015 -0.00023 1.88467 A30 1.92161 0.00002 0.00009 0.00016 0.00025 1.92185 A31 3.12556 -0.00008 -0.00010 -0.00122 -0.00132 3.12424 A32 3.15062 0.00005 0.00005 0.00072 0.00077 3.15139 D1 -1.05912 0.00002 0.00027 0.00476 0.00503 -1.05409 D2 1.03790 -0.00002 0.00016 0.00442 0.00458 1.04248 D3 -3.12903 0.00004 0.00035 0.00498 0.00533 -3.12370 D4 1.02996 0.00001 0.00024 0.00474 0.00498 1.03494 D5 3.12697 -0.00003 0.00013 0.00441 0.00453 3.13151 D6 -1.03996 0.00003 0.00031 0.00497 0.00528 -1.03468 D7 3.13026 0.00003 0.00028 0.00486 0.00514 3.13540 D8 -1.05591 -0.00001 0.00017 0.00452 0.00469 -1.05122 D9 1.06035 0.00005 0.00036 0.00508 0.00544 1.06579 D10 1.04905 0.00000 -0.00004 0.00012 0.00008 1.04913 D11 -1.04903 0.00000 0.00001 0.00008 0.00009 -1.04893 D12 3.14158 0.00000 -0.00002 0.00015 0.00014 -3.14147 D13 3.13886 -0.00001 -0.00002 -0.00011 -0.00014 3.13872 D14 1.04078 -0.00001 0.00003 -0.00015 -0.00012 1.04065 D15 -1.05180 -0.00001 0.00001 -0.00009 -0.00008 -1.05188 D16 -1.04072 0.00000 -0.00006 0.00035 0.00029 -1.04042 D17 -3.13880 0.00001 -0.00001 0.00031 0.00030 -3.13849 D18 1.05181 0.00001 -0.00004 0.00038 0.00035 1.05216 D19 1.05587 0.00001 -0.00017 -0.00404 -0.00422 1.05166 D20 -3.13030 -0.00003 -0.00028 -0.00439 -0.00467 -3.13497 D21 -1.06036 -0.00005 -0.00036 -0.00466 -0.00502 -1.06538 D22 -3.12703 0.00003 -0.00013 -0.00393 -0.00406 -3.13108 D23 -1.03001 -0.00001 -0.00024 -0.00428 -0.00452 -1.03453 D24 1.03993 -0.00003 -0.00032 -0.00455 -0.00486 1.03507 D25 -1.03796 0.00002 -0.00016 -0.00393 -0.00409 -1.04205 D26 1.05905 -0.00002 -0.00027 -0.00427 -0.00455 1.05451 D27 3.12900 -0.00004 -0.00035 -0.00454 -0.00489 3.12410 D28 1.06376 -0.00002 -0.00024 -0.00033 -0.00056 1.06320 D29 -1.02227 0.00001 -0.00016 -0.00001 -0.00017 -1.02244 D30 -3.10832 0.00003 -0.00008 0.00034 0.00026 -3.10806 D31 3.10890 -0.00004 0.00004 -0.00154 -0.00151 3.10739 D32 1.02287 -0.00001 0.00011 -0.00123 -0.00111 1.02176 D33 -1.06318 0.00002 0.00019 -0.00088 -0.00069 -1.06387 D34 -1.05525 -0.00003 -0.00010 -0.00098 -0.00108 -1.05634 D35 -3.14128 0.00000 -0.00002 -0.00067 -0.00069 3.14122 D36 1.05585 0.00003 0.00005 -0.00032 -0.00026 1.05559 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008577 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-1.986156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847865 0.869901 0.278107 2 1 0 -1.452616 -0.145418 0.257932 3 1 0 -1.483456 1.396420 1.160716 4 1 0 -2.937309 0.850558 0.272800 5 6 0 0.149728 1.634309 -0.957988 6 1 0 0.521751 0.610102 -0.957165 7 1 0 0.492448 2.154247 -1.853015 8 1 0 0.491007 2.155138 -0.062930 9 6 0 -1.845899 0.868392 -2.196346 10 1 0 -2.935363 0.849458 -2.192952 11 1 0 -1.479731 1.393582 -3.079016 12 1 0 -1.451055 -0.147041 -2.174090 13 6 0 -1.871215 3.032318 -0.960508 14 1 0 -1.471998 3.529269 -0.071878 15 1 0 -1.469981 3.528306 -1.848767 16 6 0 -3.330077 3.088918 -0.962227 17 7 0 -4.489470 3.110864 -0.963618 18 7 0 -1.361167 1.593734 -0.959180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089726 0.000000 3 H 1.090419 1.786962 0.000000 4 H 1.089630 1.787877 1.788869 0.000000 5 C 2.470349 2.685776 2.685663 3.414514 0.000000 6 H 2.684860 2.438319 3.020690 3.679094 1.089679 7 H 3.415888 3.678020 3.682536 4.240511 1.090351 8 H 2.690439 3.028726 2.443658 3.683477 1.090351 9 C 2.474454 2.684393 3.417607 2.699662 2.470361 10 H 2.699852 3.032350 3.695170 2.465752 3.414514 11 H 3.417608 3.674844 4.239734 3.695143 2.685488 12 H 2.684195 2.432023 3.674813 3.031737 2.686003 13 C 2.492139 3.428969 2.706678 2.723543 2.457365 14 H 2.708506 3.689509 2.463426 3.072692 2.646896 15 H 3.425420 4.234942 3.688103 3.718122 2.646539 16 C 2.942689 3.933774 3.283511 2.586468 3.771597 17 N 3.679928 4.617147 4.060570 3.007809 4.868511 18 N 1.513832 2.124705 2.132567 2.134083 1.511440 6 7 8 9 10 6 H 0.000000 7 H 1.785438 0.000000 8 H 1.785423 1.790086 0.000000 9 C 2.684782 2.690570 3.415891 0.000000 10 H 3.679144 3.683466 4.240496 1.089633 0.000000 11 H 3.020269 2.443600 3.682466 1.090418 1.788867 12 H 2.438470 3.029227 3.678129 1.089726 1.787886 13 C 3.404912 2.674786 2.674917 2.492090 2.723272 14 H 3.644215 2.987002 2.396185 3.425409 3.717765 15 H 3.643880 2.395660 2.986684 2.708739 3.072789 16 C 4.580517 4.034701 4.035017 2.942204 2.585665 17 N 5.600552 5.150306 5.150709 3.679234 3.006737 18 N 2.124363 2.132840 2.132836 1.513825 2.134065 11 12 13 14 15 11 H 0.000000 12 H 1.786962 0.000000 13 C 2.706805 3.428942 0.000000 14 H 3.688373 4.234972 1.093616 0.000000 15 H 2.463870 3.689765 1.093616 1.776890 0.000000 16 C 3.283099 3.933289 1.459961 2.106914 2.106886 17 N 4.059864 4.616401 2.619435 3.174177 3.174123 18 N 2.132563 2.124708 1.526327 2.132108 2.132082 16 17 18 16 C 0.000000 17 N 1.159601 0.000000 18 N 2.472284 3.476777 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4773533 1.7561233 1.7393012 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9043819563 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001221 -0.000445 0.000394 Rot= 1.000000 0.000036 0.000052 0.000147 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393784515 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059706 0.000057377 0.000017349 2 1 0.000010033 -0.000023703 -0.000023044 3 1 0.000012348 0.000002180 0.000018804 4 1 -0.000013190 0.000002233 0.000018383 5 6 -0.000011300 0.000035587 0.000001526 6 1 0.000039690 -0.000002727 0.000000117 7 1 0.000038412 0.000006742 -0.000006364 8 1 0.000038028 0.000008972 0.000006727 9 6 -0.000058393 0.000050936 -0.000020556 10 1 -0.000009389 -0.000001424 -0.000020180 11 1 0.000011712 0.000003068 -0.000018988 12 1 0.000011441 -0.000023647 0.000022155 13 6 0.000028946 0.000188335 0.000000607 14 1 -0.000051929 -0.000070490 0.000018605 15 1 -0.000054048 -0.000070151 -0.000019726 16 6 0.000095683 -0.000035460 0.000005994 17 7 -0.000025104 -0.000005248 0.000001043 18 7 -0.000003234 -0.000122580 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188335 RMS 0.000043633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105893 RMS 0.000027790 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.46D-06 DEPred=-1.99D-06 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2389D-02 Trust test= 7.36D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00291 0.04561 Eigenvalues --- 0.04812 0.04900 0.05044 0.05277 0.05515 Eigenvalues --- 0.05747 0.05814 0.05851 0.05875 0.05893 Eigenvalues --- 0.05904 0.05959 0.14259 0.14418 0.15126 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.16299 0.16658 Eigenvalues --- 0.22107 0.25931 0.28500 0.28527 0.30350 Eigenvalues --- 0.33634 0.36717 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37253 0.38054 1.36196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.57809325D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79123 0.20869 0.00009 Iteration 1 RMS(Cart)= 0.00105007 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00003 0.00005 -0.00001 0.00004 2.05933 R2 2.06059 0.00002 0.00006 -0.00003 0.00003 2.06062 R3 2.05910 0.00001 0.00006 -0.00005 0.00001 2.05911 R4 2.86073 0.00002 0.00008 0.00000 0.00008 2.86080 R5 2.05919 0.00002 0.00004 -0.00001 0.00003 2.05922 R6 2.06047 0.00002 0.00006 -0.00003 0.00003 2.06049 R7 2.06046 0.00002 0.00006 -0.00003 0.00003 2.06049 R8 2.85621 0.00011 0.00031 -0.00010 0.00021 2.85642 R9 2.05911 0.00001 0.00006 -0.00006 0.00000 2.05911 R10 2.06059 0.00002 0.00006 -0.00003 0.00003 2.06062 R11 2.05928 0.00003 0.00005 -0.00001 0.00004 2.05933 R12 2.86071 0.00003 0.00008 0.00001 0.00009 2.86081 R13 2.06663 -0.00004 0.00005 -0.00016 -0.00010 2.06653 R14 2.06664 -0.00004 0.00005 -0.00016 -0.00010 2.06653 R15 2.75893 -0.00007 -0.00013 0.00000 -0.00013 2.75879 R16 2.88434 0.00001 -0.00045 0.00063 0.00018 2.88452 R17 2.19133 0.00002 0.00005 -0.00005 0.00000 2.19133 A1 1.92161 0.00001 0.00004 -0.00003 0.00001 1.92162 A2 1.92411 0.00000 0.00007 -0.00009 -0.00002 1.92410 A3 1.88994 -0.00003 -0.00004 -0.00016 -0.00020 1.88974 A4 1.92479 -0.00001 0.00002 -0.00002 -0.00001 1.92479 A5 1.89995 0.00001 -0.00002 0.00006 0.00004 1.89998 A6 1.90282 0.00003 -0.00007 0.00025 0.00018 1.90300 A7 1.91932 -0.00004 0.00000 -0.00016 -0.00016 1.91917 A8 1.91930 -0.00003 0.00000 -0.00015 -0.00015 1.91915 A9 1.89236 0.00004 0.00007 0.00009 0.00017 1.89253 A10 1.92589 -0.00004 -0.00008 -0.00008 -0.00016 1.92573 A11 1.90325 0.00004 0.00001 0.00015 0.00016 1.90341 A12 1.90324 0.00003 0.00001 0.00015 0.00015 1.90340 A13 1.92479 -0.00001 0.00001 -0.00002 0.00000 1.92478 A14 1.92412 0.00000 0.00007 -0.00010 -0.00003 1.92410 A15 1.90280 0.00003 -0.00006 0.00027 0.00021 1.90300 A16 1.92161 0.00001 0.00004 -0.00004 0.00000 1.92161 A17 1.89995 0.00001 -0.00002 0.00005 0.00003 1.89998 A18 1.88995 -0.00004 -0.00004 -0.00016 -0.00021 1.88975 A19 1.89648 0.00008 0.00020 0.00055 0.00075 1.89723 A20 1.92635 0.00003 -0.00008 -0.00006 -0.00014 1.92621 A21 1.88136 -0.00003 -0.00004 -0.00005 -0.00009 1.88127 A22 1.92631 0.00003 -0.00006 -0.00002 -0.00008 1.92623 A23 1.88133 -0.00003 -0.00003 -0.00002 -0.00005 1.88127 A24 1.95030 -0.00008 0.00002 -0.00036 -0.00034 1.94995 A25 1.91089 0.00001 0.00008 0.00008 0.00016 1.91105 A26 1.91336 0.00001 -0.00007 0.00024 0.00017 1.91353 A27 1.92190 -0.00002 -0.00007 -0.00015 -0.00022 1.92168 A28 1.91091 0.00001 0.00007 0.00007 0.00015 1.91106 A29 1.88467 0.00000 0.00005 -0.00015 -0.00011 1.88456 A30 1.92185 -0.00001 -0.00005 -0.00009 -0.00014 1.92171 A31 3.12424 -0.00001 0.00027 -0.00056 -0.00029 3.12395 A32 3.15139 0.00000 -0.00016 0.00029 0.00013 3.15152 D1 -1.05409 -0.00002 -0.00105 -0.00094 -0.00199 -1.05608 D2 1.04248 0.00001 -0.00096 -0.00066 -0.00161 1.04087 D3 -3.12370 -0.00001 -0.00111 -0.00071 -0.00183 -3.12552 D4 1.03494 -0.00002 -0.00104 -0.00104 -0.00208 1.03286 D5 3.13151 0.00000 -0.00095 -0.00075 -0.00170 3.12981 D6 -1.03468 -0.00002 -0.00110 -0.00081 -0.00191 -1.03659 D7 3.13540 -0.00001 -0.00107 -0.00089 -0.00196 3.13344 D8 -1.05122 0.00001 -0.00098 -0.00060 -0.00158 -1.05279 D9 1.06579 -0.00001 -0.00113 -0.00065 -0.00179 1.06400 D10 1.04913 0.00002 -0.00002 0.00008 0.00007 1.04920 D11 -1.04893 -0.00001 -0.00002 -0.00031 -0.00033 -1.04926 D12 -3.14147 0.00000 -0.00003 -0.00015 -0.00018 3.14154 D13 3.13872 0.00002 0.00003 0.00004 0.00007 3.13879 D14 1.04065 -0.00001 0.00003 -0.00035 -0.00032 1.04033 D15 -1.05188 0.00000 0.00002 -0.00019 -0.00018 -1.05206 D16 -1.04042 0.00001 -0.00006 0.00012 0.00006 -1.04036 D17 -3.13849 -0.00001 -0.00006 -0.00027 -0.00033 -3.13882 D18 1.05216 0.00000 -0.00007 -0.00011 -0.00018 1.05198 D19 1.05166 -0.00002 0.00088 0.00036 0.00124 1.05289 D20 -3.13497 0.00001 0.00097 0.00065 0.00162 -3.13335 D21 -1.06538 0.00001 0.00105 0.00045 0.00150 -1.06388 D22 -3.13108 -0.00001 0.00085 0.00053 0.00138 -3.12971 D23 -1.03453 0.00002 0.00094 0.00082 0.00176 -1.03276 D24 1.03507 0.00002 0.00101 0.00062 0.00164 1.03671 D25 -1.04205 -0.00001 0.00085 0.00042 0.00127 -1.04078 D26 1.05451 0.00001 0.00095 0.00071 0.00166 1.05617 D27 3.12410 0.00001 0.00102 0.00051 0.00153 3.12564 D28 1.06320 -0.00003 0.00012 0.00028 0.00039 1.06359 D29 -1.02244 -0.00003 0.00004 0.00036 0.00040 -1.02204 D30 -3.10806 -0.00003 -0.00005 0.00042 0.00037 -3.10770 D31 3.10739 0.00004 0.00031 0.00088 0.00120 3.10859 D32 1.02176 0.00003 0.00023 0.00097 0.00120 1.02296 D33 -1.06387 0.00003 0.00014 0.00102 0.00117 -1.06270 D34 -1.05634 0.00001 0.00023 0.00062 0.00085 -1.05549 D35 3.14122 0.00000 0.00014 0.00071 0.00085 -3.14112 D36 1.05559 0.00000 0.00006 0.00076 0.00082 1.05641 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003353 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-2.772018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848165 0.870122 0.278044 2 1 0 -1.454389 -0.145777 0.257030 3 1 0 -1.482333 1.395655 1.160670 4 1 0 -2.937645 0.852332 0.273559 5 6 0 0.149890 1.634538 -0.957817 6 1 0 0.522255 0.610440 -0.956735 7 1 0 0.492868 2.154353 -1.852835 8 1 0 0.491075 2.155576 -0.062825 9 6 0 -1.845724 0.868476 -2.196628 10 1 0 -2.935212 0.850777 -2.194330 11 1 0 -1.478064 1.392779 -3.079226 12 1 0 -1.452072 -0.147424 -2.173443 13 6 0 -1.871272 3.032359 -0.960724 14 1 0 -1.471888 3.529345 -0.072257 15 1 0 -1.470897 3.527934 -1.849535 16 6 0 -3.330088 3.088372 -0.961565 17 7 0 -4.489496 3.109487 -0.962215 18 7 0 -1.361109 1.593713 -0.959293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089749 0.000000 3 H 1.090435 1.786998 0.000000 4 H 1.089635 1.787888 1.788882 0.000000 5 C 2.470609 2.686836 2.684996 3.414821 0.000000 6 H 2.685331 2.439715 3.019658 3.680087 1.089693 7 H 3.416186 3.678851 3.682154 4.240900 1.090366 8 H 2.690841 3.030406 2.443104 3.683439 1.090367 9 C 2.474674 2.683709 3.417810 2.700810 2.470623 10 H 2.700866 3.032346 3.696454 2.467890 3.414835 11 H 3.417807 3.674006 4.239899 3.696434 2.684969 12 H 2.683669 2.430475 3.674006 3.032203 2.686897 13 C 2.492057 3.428887 2.707468 2.722705 2.457439 14 H 2.708461 3.689886 2.464315 3.071552 2.646635 15 H 3.425330 4.234860 3.688912 3.717219 2.647085 16 C 2.941659 3.932295 3.283804 2.584457 3.771458 17 N 3.678264 4.614670 4.060405 3.005017 4.868203 18 N 1.513872 2.124610 2.132643 2.134253 1.511551 6 7 8 9 10 6 H 0.000000 7 H 1.785364 0.000000 8 H 1.785354 1.790012 0.000000 9 C 2.685375 2.690852 3.416192 0.000000 10 H 3.680147 3.683431 4.240903 1.089634 0.000000 11 H 3.019652 2.443073 3.682125 1.090434 1.788879 12 H 2.439817 3.030472 3.678905 1.089749 1.787888 13 C 3.405095 2.675053 2.675005 2.492087 2.722692 14 H 3.644024 2.986859 2.395945 3.425336 3.717423 15 H 3.644381 2.396478 2.987480 2.708077 3.070874 16 C 4.580470 4.035064 4.034740 2.942219 2.585046 17 N 5.600260 5.150673 5.150237 3.679054 3.005940 18 N 2.124591 2.133065 2.133057 1.513875 2.134261 11 12 13 14 15 11 H 0.000000 12 H 1.786993 0.000000 13 C 2.707560 3.428912 0.000000 14 H 3.688741 4.234856 1.093561 0.000000 15 H 2.463955 3.689651 1.093562 1.777279 0.000000 16 C 3.284739 3.932679 1.459891 2.106711 2.106726 17 N 4.061717 4.615245 2.619361 3.173998 3.174015 18 N 2.132644 2.124616 1.526424 2.132083 2.132087 16 17 18 16 C 0.000000 17 N 1.159601 0.000000 18 N 2.472021 3.476261 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4769015 1.7564176 1.7396331 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9077574657 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000844 0.000162 -0.000494 Rot= 1.000000 -0.000046 -0.000065 -0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393784800 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001191 0.000003828 -0.000000073 2 1 0.000007245 -0.000012234 -0.000001600 3 1 0.000006423 0.000006824 0.000003849 4 1 -0.000005043 -0.000002757 -0.000005735 5 6 -0.000014310 0.000002075 -0.000000933 6 1 0.000012289 -0.000008887 -0.000000710 7 1 0.000006125 0.000007428 -0.000007562 8 1 0.000006549 0.000005045 0.000006859 9 6 -0.000002369 0.000011700 0.000002484 10 1 -0.000009022 0.000000102 0.000007906 11 1 0.000006619 0.000006195 -0.000003315 12 1 0.000005423 -0.000012592 0.000001833 13 6 0.000003860 0.000087599 -0.000000114 14 1 -0.000010915 -0.000025236 0.000010382 15 1 -0.000009174 -0.000025343 -0.000009078 16 6 0.000030982 -0.000014408 -0.000006036 17 7 -0.000028635 0.000004772 -0.000000401 18 7 -0.000004855 -0.000034109 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087599 RMS 0.000016257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031504 RMS 0.000008749 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.85D-07 DEPred=-2.77D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.73D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00232 0.00332 0.04610 Eigenvalues --- 0.04847 0.04931 0.05045 0.05244 0.05386 Eigenvalues --- 0.05626 0.05788 0.05814 0.05851 0.05873 Eigenvalues --- 0.05897 0.05915 0.13559 0.14360 0.14602 Eigenvalues --- 0.15897 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16188 0.17041 Eigenvalues --- 0.21875 0.25921 0.28487 0.28541 0.30242 Eigenvalues --- 0.33322 0.36632 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37253 0.37847 1.36646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.63136969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00456 -0.01833 0.00810 0.00567 Iteration 1 RMS(Cart)= 0.00058503 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00001 0.00001 0.00003 0.00004 2.05936 R2 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R3 2.05911 0.00001 0.00001 0.00000 0.00001 2.05912 R4 2.86080 0.00000 0.00002 -0.00003 -0.00001 2.86079 R5 2.05922 0.00001 0.00001 0.00003 0.00004 2.05926 R6 2.06049 0.00001 0.00001 0.00002 0.00003 2.06052 R7 2.06049 0.00001 0.00001 0.00002 0.00002 2.06052 R8 2.85642 0.00001 0.00004 0.00000 0.00004 2.85646 R9 2.05911 0.00001 0.00001 0.00001 0.00002 2.05913 R10 2.06062 0.00001 0.00001 0.00001 0.00002 2.06064 R11 2.05933 0.00001 0.00001 0.00003 0.00004 2.05936 R12 2.86081 -0.00001 0.00002 -0.00005 -0.00003 2.86078 R13 2.06653 -0.00001 0.00000 -0.00004 -0.00004 2.06649 R14 2.06653 -0.00001 0.00000 -0.00004 -0.00004 2.06649 R15 2.75879 0.00000 -0.00001 -0.00001 -0.00002 2.75878 R16 2.88452 0.00003 -0.00004 0.00022 0.00018 2.88470 R17 2.19133 0.00003 0.00001 0.00001 0.00002 2.19134 A1 1.92162 0.00000 0.00000 0.00001 0.00001 1.92163 A2 1.92410 0.00000 0.00001 -0.00001 0.00000 1.92409 A3 1.88974 0.00000 -0.00001 -0.00002 -0.00003 1.88971 A4 1.92479 0.00001 0.00000 0.00004 0.00005 1.92483 A5 1.89998 -0.00001 0.00000 -0.00002 -0.00003 1.89996 A6 1.90300 0.00000 0.00000 0.00000 0.00001 1.90300 A7 1.91917 -0.00001 0.00000 -0.00005 -0.00005 1.91911 A8 1.91915 -0.00001 0.00000 -0.00006 -0.00005 1.91909 A9 1.89253 0.00001 0.00001 0.00009 0.00009 1.89262 A10 1.92573 0.00000 -0.00001 -0.00005 -0.00006 1.92567 A11 1.90341 0.00000 0.00000 0.00003 0.00003 1.90344 A12 1.90340 0.00000 0.00000 0.00004 0.00004 1.90344 A13 1.92478 0.00001 0.00000 0.00005 0.00005 1.92483 A14 1.92410 0.00000 0.00001 -0.00001 0.00000 1.92409 A15 1.90300 -0.00001 0.00000 -0.00003 -0.00003 1.90297 A16 1.92161 0.00000 0.00000 0.00002 0.00002 1.92163 A17 1.89998 -0.00001 0.00000 -0.00002 -0.00002 1.89996 A18 1.88975 0.00000 -0.00001 -0.00001 -0.00002 1.88973 A19 1.89723 0.00003 0.00005 0.00032 0.00037 1.89760 A20 1.92621 0.00001 -0.00003 0.00007 0.00004 1.92625 A21 1.88127 -0.00002 0.00000 -0.00012 -0.00011 1.88115 A22 1.92623 0.00001 -0.00003 0.00000 -0.00004 1.92619 A23 1.88127 -0.00002 0.00000 -0.00017 -0.00016 1.88111 A24 1.94995 0.00000 0.00002 -0.00011 -0.00009 1.94986 A25 1.91105 0.00000 0.00000 0.00004 0.00003 1.91108 A26 1.91353 0.00000 0.00000 0.00002 0.00002 1.91355 A27 1.92168 0.00001 0.00001 0.00002 0.00003 1.92171 A28 1.91106 0.00001 0.00000 0.00005 0.00004 1.91110 A29 1.88456 0.00000 -0.00001 -0.00005 -0.00006 1.88450 A30 1.92171 0.00000 0.00001 -0.00008 -0.00007 1.92164 A31 3.12395 0.00001 0.00000 0.00018 0.00018 3.12414 A32 3.15152 0.00000 0.00000 -0.00007 -0.00007 3.15145 D1 -1.05608 0.00000 -0.00004 0.00016 0.00012 -1.05596 D2 1.04087 0.00000 -0.00005 0.00025 0.00020 1.04108 D3 -3.12552 0.00000 -0.00003 0.00018 0.00015 -3.12537 D4 1.03286 0.00000 -0.00004 0.00014 0.00010 1.03295 D5 3.12981 0.00000 -0.00005 0.00024 0.00018 3.12999 D6 -1.03659 0.00000 -0.00003 0.00017 0.00013 -1.03646 D7 3.13344 0.00000 -0.00004 0.00018 0.00014 3.13358 D8 -1.05279 0.00000 -0.00005 0.00027 0.00023 -1.05256 D9 1.06400 0.00000 -0.00003 0.00020 0.00018 1.06417 D10 1.04920 0.00000 -0.00001 0.00023 0.00022 1.04942 D11 -1.04926 0.00000 0.00000 0.00015 0.00014 -1.04912 D12 3.14154 0.00000 0.00000 0.00025 0.00024 -3.14140 D13 3.13879 0.00000 0.00000 0.00023 0.00023 3.13902 D14 1.04033 0.00000 0.00000 0.00015 0.00016 1.04049 D15 -1.05206 0.00000 0.00000 0.00025 0.00025 -1.05180 D16 -1.04036 0.00000 -0.00001 0.00022 0.00021 -1.04016 D17 -3.13882 0.00000 -0.00001 0.00014 0.00013 -3.13869 D18 1.05198 0.00000 -0.00001 0.00024 0.00023 1.05220 D19 1.05289 0.00000 0.00004 0.00009 0.00013 1.05302 D20 -3.13335 0.00000 0.00003 0.00018 0.00021 -3.13314 D21 -1.06388 0.00000 0.00002 0.00010 0.00012 -1.06376 D22 -3.12971 0.00000 0.00004 0.00012 0.00016 -3.12955 D23 -1.03276 0.00000 0.00004 0.00021 0.00024 -1.03252 D24 1.03671 0.00000 0.00003 0.00013 0.00015 1.03686 D25 -1.04078 0.00000 0.00004 0.00013 0.00016 -1.04061 D26 1.05617 0.00000 0.00003 0.00021 0.00024 1.05641 D27 3.12564 0.00000 0.00002 0.00013 0.00015 3.12579 D28 1.06359 -0.00001 -0.00003 -0.00109 -0.00112 1.06247 D29 -1.02204 -0.00001 -0.00002 -0.00112 -0.00114 -1.02318 D30 -3.10770 -0.00001 -0.00001 -0.00110 -0.00112 -3.10881 D31 3.10859 0.00001 0.00003 -0.00086 -0.00083 3.10776 D32 1.02296 0.00001 0.00004 -0.00089 -0.00085 1.02211 D33 -1.06270 0.00000 0.00004 -0.00087 -0.00083 -1.06353 D34 -1.05549 0.00000 0.00000 -0.00104 -0.00104 -1.05653 D35 -3.14112 0.00000 0.00001 -0.00107 -0.00106 3.14101 D36 1.05641 -0.00001 0.00002 -0.00105 -0.00104 1.05537 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-3.372197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847897 0.870041 0.278260 2 1 0 -1.453980 -0.145823 0.257167 3 1 0 -1.481962 1.395639 1.160819 4 1 0 -2.937380 0.852099 0.273929 5 6 0 0.149909 1.634553 -0.958025 6 1 0 0.522413 0.610487 -0.957281 7 1 0 0.492694 2.154612 -1.852992 8 1 0 0.491333 2.155397 -0.062995 9 6 0 -1.846043 0.868559 -2.196414 10 1 0 -2.935544 0.851046 -2.193902 11 1 0 -1.478412 1.392833 -3.079053 12 1 0 -1.452557 -0.147427 -2.173290 13 6 0 -1.871273 3.032419 -0.960461 14 1 0 -1.472578 3.528940 -0.071450 15 1 0 -1.470303 3.528080 -1.848929 16 6 0 -3.330081 3.088333 -0.962404 17 7 0 -4.489494 3.109597 -0.963952 18 7 0 -1.361110 1.593672 -0.959152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.090445 1.787030 0.000000 4 H 1.089640 1.787905 1.788925 0.000000 5 C 2.470649 2.686800 2.685066 3.414864 0.000000 6 H 2.685572 2.439881 3.019988 3.680275 1.089712 7 H 3.416245 3.678902 3.682168 4.240960 1.090381 8 H 2.690835 3.030241 2.443122 3.683501 1.090379 9 C 2.474676 2.683793 3.417803 2.700719 2.470664 10 H 2.700912 3.032577 3.696436 2.467832 3.414864 11 H 3.417804 3.674020 4.239874 3.696413 2.684887 12 H 2.683586 2.430459 3.673990 3.031936 2.687047 13 C 2.492159 3.428990 2.707478 2.722884 2.457480 14 H 2.707934 3.689474 2.463645 3.070898 2.647108 15 H 3.425300 4.234793 3.688634 3.717488 2.646552 16 C 2.942268 3.932795 3.284636 2.585242 3.771449 17 N 3.679231 4.615543 4.061718 3.006278 4.868249 18 N 1.513867 2.124594 2.132627 2.134256 1.511572 6 7 8 9 10 6 H 0.000000 7 H 1.785359 0.000000 8 H 1.785346 1.789998 0.000000 9 C 2.685450 2.691015 3.416249 0.000000 10 H 3.680295 3.683520 4.240942 1.089644 0.000000 11 H 3.019484 2.443111 3.682120 1.090444 1.788927 12 H 2.440004 3.030838 3.679002 1.089769 1.787911 13 C 3.405216 2.674976 2.675167 2.492088 2.722579 14 H 3.644455 2.987468 2.396589 3.425285 3.717014 15 H 3.643941 2.395785 2.986944 2.708316 3.071229 16 C 4.580553 4.034674 4.035160 2.941521 2.584125 17 N 5.600429 5.150203 5.150812 3.678185 3.004761 18 N 2.124692 2.133118 2.133115 1.513858 2.134232 11 12 13 14 15 11 H 0.000000 12 H 1.787030 0.000000 13 C 2.707584 3.428950 0.000000 14 H 3.688992 4.234833 1.093541 0.000000 15 H 2.464254 3.689834 1.093541 1.777481 0.000000 16 C 3.283839 3.932110 1.459881 2.106716 2.106675 17 N 4.060486 4.614509 2.619361 3.173987 3.173929 18 N 2.132622 2.124599 1.526519 2.132065 2.132032 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.472017 3.476325 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768564 1.7563917 1.7396020 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9054579979 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000333 0.000193 0.000619 Rot= 1.000000 0.000058 0.000080 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393784812 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007054 0.000002332 -0.000004913 2 1 -0.000000014 -0.000001515 0.000002249 3 1 0.000001144 -0.000000583 0.000000168 4 1 -0.000004507 0.000001508 -0.000004566 5 6 -0.000002729 -0.000001507 0.000001419 6 1 -0.000002513 -0.000002330 0.000000663 7 1 -0.000002803 0.000001182 -0.000002471 8 1 -0.000003317 0.000004591 0.000003005 9 6 0.000008641 -0.000008914 0.000001069 10 1 0.000001274 -0.000002646 0.000001430 11 1 0.000000289 0.000000831 -0.000000962 12 1 0.000002545 -0.000000807 -0.000003117 13 6 -0.000003614 0.000005757 -0.000000414 14 1 0.000001555 0.000000242 0.000000930 15 1 -0.000000884 0.000000615 -0.000002325 16 6 0.000003396 0.000004980 0.000010986 17 7 -0.000009237 -0.000001708 0.000000467 18 7 0.000003719 -0.000002027 -0.000003618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010986 RMS 0.000003675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013308 RMS 0.000004438 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.21D-08 DEPred=-3.37D-08 R= 3.59D-01 Trust test= 3.59D-01 RLast= 3.22D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00301 0.00447 0.04323 Eigenvalues --- 0.04759 0.04986 0.05048 0.05115 0.05391 Eigenvalues --- 0.05769 0.05790 0.05827 0.05850 0.05872 Eigenvalues --- 0.05921 0.05931 0.11435 0.14572 0.14882 Eigenvalues --- 0.15900 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16200 0.16266 0.17254 Eigenvalues --- 0.21739 0.25856 0.28405 0.28663 0.30599 Eigenvalues --- 0.32951 0.36567 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37252 Eigenvalues --- 0.37282 0.37553 1.36396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.23858865D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.60327 0.48228 -0.06573 -0.02413 0.00431 Iteration 1 RMS(Cart)= 0.00041631 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00000 -0.00001 0.00002 0.00001 2.05937 R2 2.06064 0.00000 -0.00001 0.00001 0.00000 2.06065 R3 2.05912 0.00000 -0.00001 0.00002 0.00001 2.05913 R4 2.86079 -0.00001 0.00002 -0.00004 -0.00002 2.86077 R5 2.05926 0.00000 -0.00001 0.00002 0.00001 2.05927 R6 2.06052 0.00000 -0.00001 0.00002 0.00001 2.06053 R7 2.06052 0.00000 -0.00001 0.00002 0.00001 2.06053 R8 2.85646 -0.00001 -0.00001 -0.00001 -0.00002 2.85644 R9 2.05913 0.00000 -0.00001 0.00001 0.00000 2.05913 R10 2.06064 0.00000 -0.00001 0.00001 0.00000 2.06064 R11 2.05936 0.00000 -0.00001 0.00002 0.00001 2.05937 R12 2.86078 0.00000 0.00003 -0.00003 -0.00001 2.86077 R13 2.06649 0.00000 0.00000 -0.00001 0.00000 2.06649 R14 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R15 2.75878 0.00000 0.00001 -0.00001 0.00000 2.75878 R16 2.88470 0.00001 -0.00002 0.00009 0.00007 2.88477 R17 2.19134 0.00001 -0.00001 0.00002 0.00001 2.19135 A1 1.92163 0.00000 -0.00001 0.00001 0.00000 1.92163 A2 1.92409 0.00000 -0.00001 0.00001 0.00000 1.92409 A3 1.88971 0.00001 -0.00001 0.00003 0.00002 1.88973 A4 1.92483 0.00000 -0.00002 0.00003 0.00002 1.92485 A5 1.89996 0.00000 0.00001 -0.00002 0.00000 1.89996 A6 1.90300 -0.00001 0.00002 -0.00006 -0.00004 1.90296 A7 1.91911 0.00000 0.00001 -0.00001 0.00000 1.91911 A8 1.91909 0.00000 0.00001 -0.00001 0.00000 1.91910 A9 1.89262 0.00000 -0.00003 0.00003 0.00000 1.89262 A10 1.92567 0.00000 0.00001 -0.00001 0.00000 1.92567 A11 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A12 1.90344 0.00000 0.00000 0.00000 -0.00001 1.90343 A13 1.92483 0.00000 -0.00002 0.00003 0.00001 1.92485 A14 1.92409 0.00000 -0.00001 0.00000 0.00000 1.92409 A15 1.90297 0.00000 0.00004 -0.00005 -0.00001 1.90296 A16 1.92163 0.00000 -0.00001 0.00001 -0.00001 1.92163 A17 1.89996 0.00000 0.00001 -0.00002 -0.00001 1.89996 A18 1.88973 0.00000 -0.00001 0.00002 0.00001 1.88974 A19 1.89760 0.00000 -0.00008 0.00014 0.00006 1.89767 A20 1.92625 -0.00001 -0.00004 0.00002 -0.00002 1.92623 A21 1.88115 -0.00001 0.00004 -0.00011 -0.00006 1.88109 A22 1.92619 0.00000 -0.00001 0.00004 0.00004 1.92623 A23 1.88111 0.00000 0.00007 -0.00009 -0.00003 1.88108 A24 1.94986 0.00001 0.00002 -0.00001 0.00001 1.94987 A25 1.91108 0.00000 -0.00001 0.00001 0.00000 1.91108 A26 1.91355 0.00000 0.00002 -0.00002 0.00000 1.91355 A27 1.92171 -0.00001 -0.00002 -0.00001 -0.00002 1.92169 A28 1.91110 -0.00001 -0.00002 0.00001 -0.00001 1.91109 A29 1.88450 0.00000 0.00000 -0.00002 -0.00002 1.88449 A30 1.92164 0.00001 0.00003 0.00002 0.00005 1.92169 A31 3.12414 0.00000 -0.00013 0.00017 0.00004 3.12418 A32 3.15145 0.00000 0.00006 -0.00008 -0.00002 3.15143 D1 -1.05596 0.00000 -0.00009 0.00007 -0.00002 -1.05598 D2 1.04108 -0.00001 -0.00011 0.00007 -0.00004 1.04104 D3 -3.12537 0.00000 -0.00007 0.00008 0.00001 -3.12536 D4 1.03295 0.00000 -0.00009 0.00008 -0.00001 1.03294 D5 3.12999 0.00000 -0.00011 0.00009 -0.00002 3.12997 D6 -1.03646 0.00000 -0.00008 0.00010 0.00003 -1.03643 D7 3.13358 0.00000 -0.00009 0.00008 -0.00001 3.13357 D8 -1.05256 -0.00001 -0.00011 0.00009 -0.00003 -1.05259 D9 1.06417 0.00000 -0.00007 0.00010 0.00002 1.06420 D10 1.04942 0.00000 -0.00008 -0.00005 -0.00013 1.04928 D11 -1.04912 0.00000 -0.00008 -0.00004 -0.00012 -1.04924 D12 -3.14140 -0.00001 -0.00011 -0.00006 -0.00017 -3.14158 D13 3.13902 0.00000 -0.00009 -0.00004 -0.00013 3.13889 D14 1.04049 0.00000 -0.00009 -0.00003 -0.00012 1.04037 D15 -1.05180 -0.00001 -0.00012 -0.00005 -0.00017 -1.05197 D16 -1.04016 0.00000 -0.00008 -0.00006 -0.00014 -1.04029 D17 -3.13869 0.00000 -0.00008 -0.00005 -0.00012 -3.13882 D18 1.05220 -0.00001 -0.00010 -0.00007 -0.00017 1.05203 D19 1.05302 0.00000 -0.00005 -0.00019 -0.00024 1.05278 D20 -3.13314 0.00000 -0.00007 -0.00018 -0.00025 -3.13339 D21 -1.06376 0.00000 -0.00006 -0.00019 -0.00025 -1.06400 D22 -3.12955 0.00000 -0.00004 -0.00019 -0.00024 -3.12978 D23 -1.03252 0.00000 -0.00006 -0.00018 -0.00025 -1.03277 D24 1.03686 0.00000 -0.00005 -0.00019 -0.00024 1.03662 D25 -1.04061 0.00000 -0.00006 -0.00018 -0.00024 -1.04085 D26 1.05641 0.00000 -0.00008 -0.00017 -0.00025 1.05616 D27 3.12579 0.00000 -0.00007 -0.00018 -0.00024 3.12555 D28 1.06247 0.00000 0.00044 0.00023 0.00067 1.06314 D29 -1.02318 0.00000 0.00047 0.00023 0.00069 -1.02248 D30 -3.10881 0.00000 0.00047 0.00021 0.00068 -3.10813 D31 3.10776 0.00000 0.00041 0.00029 0.00070 3.10845 D32 1.02211 0.00000 0.00043 0.00029 0.00072 1.02283 D33 -1.06353 0.00000 0.00044 0.00028 0.00071 -1.06282 D34 -1.05653 0.00001 0.00045 0.00028 0.00073 -1.05580 D35 3.14101 0.00001 0.00048 0.00028 0.00075 -3.14142 D36 1.05537 0.00001 0.00048 0.00026 0.00074 1.05612 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.725852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848099 0.870079 0.278100 2 1 0 -1.454202 -0.145799 0.257118 3 1 0 -1.482302 1.395710 1.160698 4 1 0 -2.937587 0.852164 0.273563 5 6 0 0.149891 1.634544 -0.957878 6 1 0 0.522405 0.610475 -0.956894 7 1 0 0.492823 2.154454 -1.852880 8 1 0 0.491157 2.155549 -0.062875 9 6 0 -1.845830 0.868482 -2.196557 10 1 0 -2.935328 0.850741 -2.194092 11 1 0 -1.478256 1.392862 -3.079160 12 1 0 -1.452134 -0.147430 -2.173453 13 6 0 -1.871270 3.032447 -0.960646 14 1 0 -1.472102 3.529112 -0.071931 15 1 0 -1.470739 3.527862 -1.849447 16 6 0 -3.330081 3.088399 -0.961805 17 7 0 -4.489496 3.109747 -0.962735 18 7 0 -1.361117 1.593658 -0.959251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089773 0.000000 3 H 1.090447 1.787036 0.000000 4 H 1.089645 1.787913 1.788940 0.000000 5 C 2.470630 2.686810 2.685044 3.414834 0.000000 6 H 2.685497 2.439826 3.019874 3.680215 1.089718 7 H 3.416228 3.678880 3.682182 4.240924 1.090384 8 H 2.690876 3.030350 2.443159 3.683516 1.090384 9 C 2.474659 2.683777 3.417790 2.700685 2.470644 10 H 2.700773 3.032369 3.696335 2.467657 3.414843 11 H 3.417788 3.674072 4.239861 3.696316 2.684979 12 H 2.683696 2.430572 3.674065 3.032103 2.686920 13 C 2.492160 3.429015 2.707454 2.722855 2.457486 14 H 2.708201 3.689657 2.463917 3.071330 2.646725 15 H 3.425298 4.234817 3.688791 3.717281 2.646884 16 C 2.941866 3.932523 3.283977 2.584751 3.771461 17 N 3.678690 4.615153 4.060801 3.005584 4.868281 18 N 1.513855 2.124602 2.132617 2.134223 1.511562 6 7 8 9 10 6 H 0.000000 7 H 1.785367 0.000000 8 H 1.785357 1.790006 0.000000 9 C 2.685493 2.690936 3.416233 0.000000 10 H 3.680259 3.683520 4.240921 1.089646 0.000000 11 H 3.019733 2.443141 3.682153 1.090446 1.788938 12 H 2.439926 3.030560 3.678944 1.089774 1.787914 13 C 3.405238 2.675050 2.675071 2.492162 2.722765 14 H 3.644127 2.987038 2.396068 3.425298 3.717294 15 H 3.644231 2.396214 2.987326 2.708041 3.070957 16 C 4.580587 4.034955 4.034865 2.942049 2.584855 17 N 5.600495 5.150578 5.150451 3.678934 3.005792 18 N 2.124690 2.133110 2.133103 1.513854 2.134222 11 12 13 14 15 11 H 0.000000 12 H 1.787033 0.000000 13 C 2.707544 3.429022 0.000000 14 H 3.688770 4.234826 1.093538 0.000000 15 H 2.463833 3.689593 1.093539 1.777516 0.000000 16 C 3.284401 3.932603 1.459883 2.106701 2.106700 17 N 4.061344 4.615258 2.619368 3.173967 3.173952 18 N 2.132616 2.124608 1.526555 2.132050 2.132043 16 17 18 16 C 0.000000 17 N 1.159612 0.000000 18 N 2.472059 3.476391 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768495 1.7563546 1.7395571 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9039698924 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000139 -0.000176 -0.000435 Rot= 1.000000 -0.000041 -0.000056 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393784825 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003613 -0.000003349 -0.000001075 2 1 0.000000474 0.000001793 0.000001363 3 1 -0.000000637 -0.000001520 0.000000295 4 1 0.000000738 -0.000000828 0.000000851 5 6 0.000003324 0.000000367 -0.000000416 6 1 -0.000003470 0.000001360 -0.000000265 7 1 -0.000002512 0.000001652 -0.000000333 8 1 -0.000002309 0.000000945 0.000000037 9 6 0.000003102 -0.000001330 0.000001813 10 1 -0.000000407 0.000000234 -0.000000314 11 1 -0.000000732 -0.000001474 -0.000000274 12 1 -0.000000041 0.000001874 -0.000001404 13 6 -0.000003502 -0.000014982 0.000000674 14 1 0.000000668 0.000004649 -0.000000225 15 1 0.000000755 0.000004748 0.000000682 16 6 -0.000001170 0.000004567 -0.000002640 17 7 -0.000000913 -0.000003312 0.000000549 18 7 0.000003020 0.000004605 0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014982 RMS 0.000002901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005064 RMS 0.000001722 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.34D-08 DEPred=-1.73D-08 R= 7.76D-01 Trust test= 7.76D-01 RLast= 2.30D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00304 0.00537 0.04634 Eigenvalues --- 0.04886 0.05019 0.05052 0.05260 0.05463 Eigenvalues --- 0.05786 0.05789 0.05840 0.05854 0.05872 Eigenvalues --- 0.05925 0.05950 0.12628 0.14556 0.15050 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16162 0.16212 0.16404 0.17083 Eigenvalues --- 0.21706 0.25623 0.28612 0.28672 0.30450 Eigenvalues --- 0.32862 0.36709 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37236 0.37262 Eigenvalues --- 0.37285 0.37629 1.36185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.80541935D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.73433 0.16554 0.08582 0.01709 -0.00279 Iteration 1 RMS(Cart)= 0.00006433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 -0.00001 0.00000 -0.00001 2.05937 R2 2.06065 0.00000 0.00000 0.00000 0.00000 2.06064 R3 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R4 2.86077 0.00000 0.00000 0.00000 0.00001 2.86078 R5 2.05927 0.00000 -0.00001 0.00000 0.00000 2.05926 R6 2.06053 0.00000 -0.00001 0.00000 0.00000 2.06053 R7 2.06053 0.00000 -0.00001 0.00000 0.00000 2.06053 R8 2.85644 -0.00001 -0.00001 -0.00001 -0.00001 2.85643 R9 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.05937 0.00000 -0.00001 0.00000 -0.00001 2.05937 R12 2.86077 0.00000 0.00000 0.00000 0.00000 2.86077 R13 2.06649 0.00000 0.00001 0.00000 0.00001 2.06650 R14 2.06649 0.00000 0.00001 0.00000 0.00001 2.06650 R15 2.75878 0.00000 0.00000 0.00000 0.00000 2.75878 R16 2.88477 0.00000 -0.00003 0.00001 -0.00002 2.88475 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92163 0.00000 0.00000 -0.00001 -0.00001 1.92162 A2 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A3 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A4 1.92485 0.00000 -0.00001 0.00000 -0.00001 1.92484 A5 1.89996 0.00000 0.00000 0.00001 0.00001 1.89997 A6 1.90296 0.00000 0.00001 -0.00001 0.00000 1.90296 A7 1.91911 0.00000 0.00001 0.00001 0.00002 1.91913 A8 1.91910 0.00000 0.00001 0.00001 0.00002 1.91912 A9 1.89262 0.00000 -0.00001 -0.00001 -0.00003 1.89260 A10 1.92567 0.00000 0.00001 0.00001 0.00001 1.92568 A11 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A12 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90342 A13 1.92485 0.00000 -0.00001 0.00000 -0.00001 1.92484 A14 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A15 1.90296 0.00000 0.00000 -0.00001 0.00000 1.90296 A16 1.92163 0.00000 0.00000 -0.00001 -0.00001 1.92162 A17 1.89996 0.00000 0.00000 0.00001 0.00001 1.89997 A18 1.88974 0.00000 0.00000 0.00001 0.00001 1.88975 A19 1.89767 0.00000 -0.00007 0.00001 -0.00006 1.89761 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88109 0.00000 0.00003 -0.00001 0.00002 1.88112 A22 1.92623 0.00000 0.00000 -0.00001 -0.00001 1.92622 A23 1.88108 0.00000 0.00002 -0.00001 0.00002 1.88110 A24 1.94987 0.00000 0.00001 0.00001 0.00002 1.94990 A25 1.91108 0.00000 -0.00001 0.00000 -0.00001 1.91107 A26 1.91355 0.00000 0.00000 0.00000 -0.00001 1.91354 A27 1.92169 0.00000 0.00001 0.00001 0.00001 1.92170 A28 1.91109 0.00000 -0.00001 0.00000 -0.00001 1.91109 A29 1.88449 0.00000 0.00001 0.00000 0.00001 1.88449 A30 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A31 3.12418 0.00000 -0.00003 -0.00003 -0.00006 3.12412 A32 3.15143 0.00000 0.00001 0.00000 0.00002 3.15145 D1 -1.05598 0.00000 0.00004 -0.00003 0.00000 -1.05598 D2 1.04104 0.00000 0.00002 -0.00004 -0.00001 1.04103 D3 -3.12536 0.00000 0.00002 -0.00003 -0.00001 -3.12537 D4 1.03294 0.00000 0.00004 -0.00003 0.00000 1.03295 D5 3.12997 0.00000 0.00002 -0.00004 -0.00001 3.12996 D6 -1.03643 0.00000 0.00002 -0.00003 -0.00001 -1.03644 D7 3.13357 0.00000 0.00003 -0.00003 0.00000 3.13357 D8 -1.05259 0.00000 0.00002 -0.00004 -0.00002 -1.05261 D9 1.06420 0.00000 0.00002 -0.00003 -0.00001 1.06418 D10 1.04928 0.00000 0.00001 -0.00001 0.00001 1.04929 D11 -1.04924 0.00000 0.00002 0.00000 0.00002 -1.04922 D12 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14155 D13 3.13889 0.00000 0.00001 -0.00001 0.00000 3.13889 D14 1.04037 0.00000 0.00002 0.00000 0.00002 1.04039 D15 -1.05197 0.00000 0.00002 0.00000 0.00002 -1.05195 D16 -1.04029 0.00000 0.00002 -0.00001 0.00001 -1.04029 D17 -3.13882 0.00000 0.00003 0.00000 0.00002 -3.13879 D18 1.05203 0.00000 0.00003 0.00000 0.00002 1.05205 D19 1.05278 0.00000 0.00002 0.00004 0.00006 1.05284 D20 -3.13339 0.00000 0.00001 0.00004 0.00005 -3.13334 D21 -1.06400 0.00000 0.00002 0.00003 0.00005 -1.06395 D22 -3.12978 0.00000 0.00002 0.00004 0.00006 -3.12973 D23 -1.03277 0.00000 0.00000 0.00004 0.00004 -1.03273 D24 1.03662 0.00000 0.00001 0.00003 0.00004 1.03666 D25 -1.04085 0.00000 0.00002 0.00004 0.00006 -1.04080 D26 1.05616 0.00000 0.00001 0.00004 0.00004 1.05620 D27 3.12555 0.00000 0.00001 0.00003 0.00005 3.12559 D28 1.06314 0.00000 -0.00007 -0.00001 -0.00008 1.06306 D29 -1.02248 0.00000 -0.00008 -0.00001 -0.00009 -1.02257 D30 -3.10813 0.00000 -0.00007 -0.00001 -0.00008 -3.10821 D31 3.10845 0.00000 -0.00012 -0.00001 -0.00013 3.10832 D32 1.02283 0.00000 -0.00013 0.00000 -0.00013 1.02270 D33 -1.06282 0.00000 -0.00012 0.00000 -0.00013 -1.06295 D34 -1.05580 0.00000 -0.00010 -0.00001 -0.00011 -1.05591 D35 -3.14142 0.00000 -0.00011 -0.00001 -0.00012 -3.14154 D36 1.05612 0.00000 -0.00011 -0.00001 -0.00011 1.05600 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.231425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5266 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1013 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2423 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.2734 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2858 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8595 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.0318 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9572 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9562 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.4394 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3328 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.059 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0585 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2857 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2422 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0317 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.101 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8595 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.2739 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7282 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3647 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7787 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3646 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7781 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7196 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.4966 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.6382 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1046 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4976 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.9732 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1048 -DE/DX = 0.0 ! ! A31 L(13,16,17,4,-1) 179.0021 -DE/DX = 0.0 ! ! A32 L(13,16,17,4,-2) 180.5635 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -60.5034 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.6472 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.0699 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 59.1834 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.334 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -59.3831 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 179.5404 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -60.309 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 60.9739 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1196 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.1169 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.999 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8451 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6086 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2735 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.6045 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.841 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2769 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.3199 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -179.5301 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.963 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3233 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.1733 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.3939 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.6365 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.5135 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.0807 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 60.9135 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) -58.584 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -178.0827 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 178.1012 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 58.6037 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -60.895 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.4929 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -179.9903 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848099 0.870079 0.278100 2 1 0 -1.454202 -0.145799 0.257118 3 1 0 -1.482302 1.395710 1.160698 4 1 0 -2.937587 0.852164 0.273563 5 6 0 0.149891 1.634544 -0.957878 6 1 0 0.522405 0.610475 -0.956894 7 1 0 0.492823 2.154454 -1.852880 8 1 0 0.491157 2.155549 -0.062875 9 6 0 -1.845830 0.868482 -2.196557 10 1 0 -2.935328 0.850741 -2.194092 11 1 0 -1.478256 1.392862 -3.079160 12 1 0 -1.452134 -0.147430 -2.173453 13 6 0 -1.871270 3.032447 -0.960646 14 1 0 -1.472102 3.529112 -0.071931 15 1 0 -1.470739 3.527862 -1.849447 16 6 0 -3.330081 3.088399 -0.961805 17 7 0 -4.489496 3.109747 -0.962735 18 7 0 -1.361117 1.593658 -0.959251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089773 0.000000 3 H 1.090447 1.787036 0.000000 4 H 1.089645 1.787913 1.788940 0.000000 5 C 2.470630 2.686810 2.685044 3.414834 0.000000 6 H 2.685497 2.439826 3.019874 3.680215 1.089718 7 H 3.416228 3.678880 3.682182 4.240924 1.090384 8 H 2.690876 3.030350 2.443159 3.683516 1.090384 9 C 2.474659 2.683777 3.417790 2.700685 2.470644 10 H 2.700773 3.032369 3.696335 2.467657 3.414843 11 H 3.417788 3.674072 4.239861 3.696316 2.684979 12 H 2.683696 2.430572 3.674065 3.032103 2.686920 13 C 2.492160 3.429015 2.707454 2.722855 2.457486 14 H 2.708201 3.689657 2.463917 3.071330 2.646725 15 H 3.425298 4.234817 3.688791 3.717281 2.646884 16 C 2.941866 3.932523 3.283977 2.584751 3.771461 17 N 3.678690 4.615153 4.060801 3.005584 4.868281 18 N 1.513855 2.124602 2.132617 2.134223 1.511562 6 7 8 9 10 6 H 0.000000 7 H 1.785367 0.000000 8 H 1.785357 1.790006 0.000000 9 C 2.685493 2.690936 3.416233 0.000000 10 H 3.680259 3.683520 4.240921 1.089646 0.000000 11 H 3.019733 2.443141 3.682153 1.090446 1.788938 12 H 2.439926 3.030560 3.678944 1.089774 1.787914 13 C 3.405238 2.675050 2.675071 2.492162 2.722765 14 H 3.644127 2.987038 2.396068 3.425298 3.717294 15 H 3.644231 2.396214 2.987326 2.708041 3.070957 16 C 4.580587 4.034955 4.034865 2.942049 2.584855 17 N 5.600495 5.150578 5.150451 3.678934 3.005792 18 N 2.124690 2.133110 2.133103 1.513854 2.134222 11 12 13 14 15 11 H 0.000000 12 H 1.787033 0.000000 13 C 2.707544 3.429022 0.000000 14 H 3.688770 4.234826 1.093538 0.000000 15 H 2.463833 3.689593 1.093539 1.777516 0.000000 16 C 3.284401 3.932603 1.459883 2.106701 2.106700 17 N 4.061344 4.615258 2.619368 3.173967 3.173952 18 N 2.132616 2.124608 1.526555 2.132050 2.132043 16 17 18 16 C 0.000000 17 N 1.159612 0.000000 18 N 2.472059 3.476391 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768495 1.7563546 1.7395571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93738 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65226 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14118 -0.12383 -0.08297 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06117 -0.04152 -0.03689 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02020 -0.01676 0.00417 0.01283 Alpha virt. eigenvalues -- 0.02379 0.03358 0.03897 0.17188 0.27896 Alpha virt. eigenvalues -- 0.27961 0.28843 0.29384 0.34991 0.36058 Alpha virt. eigenvalues -- 0.39373 0.41898 0.44263 0.47135 0.49033 Alpha virt. eigenvalues -- 0.51997 0.52646 0.54754 0.57844 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61926 0.63655 0.64208 0.66894 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69545 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73277 0.74515 0.77622 0.77828 0.80149 Alpha virt. eigenvalues -- 0.81858 0.82383 0.99765 1.02748 1.09788 Alpha virt. eigenvalues -- 1.24665 1.25284 1.26095 1.26314 1.29065 Alpha virt. eigenvalues -- 1.30696 1.34491 1.37105 1.45176 1.52363 Alpha virt. eigenvalues -- 1.55021 1.59997 1.60939 1.61381 1.63378 Alpha virt. eigenvalues -- 1.65756 1.66715 1.68692 1.68967 1.76405 Alpha virt. eigenvalues -- 1.77189 1.81546 1.82004 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86012 1.86805 1.89068 1.89092 1.90519 Alpha virt. eigenvalues -- 1.90864 1.92024 1.94657 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10264 2.11244 2.16832 2.20413 2.21358 Alpha virt. eigenvalues -- 2.31452 2.38775 2.40799 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45530 2.46551 2.47895 2.49439 2.53353 Alpha virt. eigenvalues -- 2.61613 2.65551 2.67044 2.67453 2.71159 Alpha virt. eigenvalues -- 2.71228 2.73175 2.76829 2.80019 2.94405 Alpha virt. eigenvalues -- 2.99816 3.03131 3.03352 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22345 3.23269 3.29892 Alpha virt. eigenvalues -- 3.31088 3.90473 3.97320 4.09731 4.30700 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953274 0.389950 0.388594 0.387877 -0.043524 -0.003011 2 H 0.389950 0.490823 -0.022771 -0.020523 -0.002945 0.002970 3 H 0.388594 -0.022771 0.497741 -0.021643 -0.002730 -0.000380 4 H 0.387877 -0.020523 -0.021643 0.469159 0.003517 -0.000007 5 C -0.043524 -0.002945 -0.002730 0.003517 4.926278 0.391936 6 H -0.003011 0.002970 -0.000380 -0.000007 0.391936 0.488291 7 H 0.003739 0.000032 0.000012 -0.000174 0.389362 -0.022235 8 H -0.002934 -0.000404 0.003110 0.000025 0.389363 -0.022236 9 C -0.044263 -0.003296 0.003664 -0.002679 -0.043522 -0.003010 10 H -0.002680 -0.000364 0.000029 0.002656 0.003517 -0.000007 11 H 0.003664 0.000031 -0.000188 0.000029 -0.002730 -0.000381 12 H -0.003295 0.003286 0.000031 -0.000364 -0.002945 0.002969 13 C -0.042339 0.003877 -0.001301 -0.006130 -0.045830 0.003615 14 H -0.002912 -0.000047 0.003114 -0.000257 -0.002245 -0.000018 15 H 0.003576 -0.000144 0.000015 0.000104 -0.002246 -0.000018 16 C -0.005730 0.000176 -0.001201 0.009695 0.004182 -0.000216 17 N -0.001585 0.000025 -0.000019 0.002230 -0.000043 0.000000 18 N 0.229825 -0.028160 -0.029745 -0.027986 0.234910 -0.028068 7 8 9 10 11 12 1 C 0.003739 -0.002934 -0.044263 -0.002680 0.003664 -0.003295 2 H 0.000032 -0.000404 -0.003296 -0.000364 0.000031 0.003286 3 H 0.000012 0.003110 0.003664 0.000029 -0.000188 0.000031 4 H -0.000174 0.000025 -0.002679 0.002656 0.000029 -0.000364 5 C 0.389362 0.389363 -0.043522 0.003517 -0.002730 -0.002945 6 H -0.022235 -0.022236 -0.003010 -0.000007 -0.000381 0.002969 7 H 0.495955 -0.023091 -0.002935 0.000025 0.003111 -0.000404 8 H -0.023091 0.495955 0.003739 -0.000174 0.000012 0.000032 9 C -0.002935 0.003739 4.953266 0.387877 0.388593 0.389952 10 H 0.000025 -0.000174 0.387877 0.469164 -0.021644 -0.020524 11 H 0.003111 0.000012 0.388593 -0.021644 0.497744 -0.022771 12 H -0.000404 0.000032 0.389952 -0.020524 -0.022771 0.490816 13 C -0.003095 -0.003097 -0.042340 -0.006129 -0.001305 0.003877 14 H -0.000471 0.003453 0.003576 0.000104 0.000015 -0.000144 15 H 0.003452 -0.000470 -0.002912 -0.000258 0.003115 -0.000047 16 C 0.000126 0.000126 -0.005730 0.009694 -0.001199 0.000176 17 N 0.000001 0.000001 -0.001584 0.002229 -0.000019 0.000025 18 N -0.028746 -0.028746 0.229827 -0.027986 -0.029743 -0.028159 13 14 15 16 17 18 1 C -0.042339 -0.002912 0.003576 -0.005730 -0.001585 0.229825 2 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028160 3 H -0.001301 0.003114 0.000015 -0.001201 -0.000019 -0.029745 4 H -0.006130 -0.000257 0.000104 0.009695 0.002230 -0.027986 5 C -0.045830 -0.002245 -0.002246 0.004182 -0.000043 0.234910 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028068 7 H -0.003095 -0.000471 0.003452 0.000126 0.000001 -0.028746 8 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028746 9 C -0.042340 0.003576 -0.002912 -0.005730 -0.001584 0.229827 10 H -0.006129 0.000104 -0.000258 0.009694 0.002229 -0.027986 11 H -0.001305 0.000015 0.003115 -0.001199 -0.000019 -0.029743 12 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028159 13 C 5.056457 0.386238 0.386236 0.258804 -0.080162 0.221276 14 H 0.386238 0.471615 -0.020932 -0.029264 -0.000375 -0.031009 15 H 0.386236 -0.020932 0.471613 -0.029262 -0.000375 -0.031010 16 C 0.258804 -0.029264 -0.029262 4.680710 0.792266 -0.037517 17 N -0.080162 -0.000375 -0.000375 0.792266 6.682984 -0.001095 18 N 0.221276 -0.031009 -0.031010 -0.037517 -0.001095 6.853242 Mulliken charges: 1 1 C -0.208224 2 H 0.187486 3 H 0.183668 4 H 0.204474 5 C -0.194304 6 H 0.189805 7 H 0.185336 8 H 0.185336 9 C -0.208225 10 H 0.204472 11 H 0.183666 12 H 0.187490 13 C -0.088652 14 H 0.219561 15 H 0.219562 16 C 0.354163 17 N -0.394504 18 N -0.411110 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367404 5 C 0.366174 9 C 0.367403 13 C 0.350470 16 C 0.354163 17 N -0.394504 18 N -0.411110 Electronic spatial extent (au): = 2442.4795 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8415 Y= 7.4405 Z= -4.6052 Tot= 9.5565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9637 YY= -22.9280 ZZ= -30.2024 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5990 YY= 9.4367 ZZ= 2.1623 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 305.0177 YYY= -188.5148 ZZZ= 95.4754 XYY= 80.7717 XXY= -111.6679 XXZ= 42.2806 XZZ= 68.1632 YZZ= -63.5437 YYZ= 22.0402 XYZ= 1.7321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.4823 YYYY= -1069.7576 ZZZZ= -365.4450 XXXY= 805.4612 XXXZ= -293.3379 YYYX= 559.3831 YYYZ= 181.1508 ZZZX= -203.2821 ZZZY= 196.2649 XXYY= -567.1061 XXZZ= -305.2367 YYZZ= -237.7669 XXYZ= 107.4338 YYXZ= -77.7192 ZZXY= 176.6434 N-N= 3.159039698924D+02 E-N=-1.330066821313D+03 KE= 3.033942420352D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\13 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\Title Ca rd Required\\1,1\C,-1.8480992648,0.8700792151,0.2780998478\H,-1.454201 6309,-0.1457994081,0.2571178024\H,-1.4823018654,1.3957100056,1.1606981 353\H,-2.9375871244,0.8521635729,0.2735633305\C,0.1498914311,1.6345438 27,-0.9578775855\H,0.5224052696,0.6104751061,-0.9568940101\H,0.4928233 001,2.1544539286,-1.8528798141\H,0.4911566217,2.1555490108,-0.06287523 64\C,-1.8458300125,0.8684815278,-2.1965574983\H,-2.9353284713,0.850741 0479,-2.1940922109\H,-1.4782559725,1.3928624727,-3.0791596055\H,-1.452 1336813,-0.1474297504,-2.1734527549\C,-1.8712703101,3.0324469371,-0.96 06461758\H,-1.4721021075,3.5291124097,-0.0719312771\H,-1.4707391828,3. 5278620953,-1.8494465988\C,-3.3300807136,3.088399463,-0.9618049808\N,- 4.4894961572,3.1097466617,-0.9627351047\N,-1.3611165384,1.5936584974,- 0.9592513031\\Version=ES64L-G09RevD.01\HF=-306.3937848\RMSD=5.646e-09\ RMSF=2.901e-06\Dipole=2.1513721,-0.7168726,0.0021707\Quadrupole=-8.623 5848,7.0159643,1.6076205,-1.3753048,2.7290553,-5.3014839\PG=C01 [X(C5H 11N2)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 9 minutes 31.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 15:27:09 2013.