Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80001/Gau-23899.inp" -scrdir="/home/scan-user-1/run/80001/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23900. 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.5412685.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.31662 1.39809 1.2574 H -0.03844 2.40746 1.25643 H -0.04165 0.89482 2.13106 C 0.31659 -0.7798 0. H -0.03977 -1.28409 0.87384 H -0.04039 -1.28431 -0.87346 H 1.38659 -0.77981 -0.00038 C -1.73672 0.67215 0. H -2.09338 1.68096 0.00026 H -2.09339 0.16797 -0.87378 H -2.09339 0.16753 0.87352 C 0.31662 1.39809 -1.2574 H 1.38662 1.39825 -1.25731 H -0.03989 0.89357 -2.13106 H -0.04019 2.40684 -1.2575 N -0.19672 0.67213 0. C 1.85662 1.39563 1.25881 N 3.00322 1.3938 1.25986 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(1,16) 1.54 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,16) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(5,4,16) 109.4712 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,4,16) 109.4712 estimate D2E/DX2 ! ! A12 A(7,4,16) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,4) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4713 estimate D2E/DX2 ! ! A28 A(4,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(4,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4712 estimate D2E/DX2 ! ! A31 L(1,17,18,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(1,17,18,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,4) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,4) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 179.8889 estimate D2E/DX2 ! ! D7 D(17,1,16,4) 59.8889 estimate D2E/DX2 ! ! D8 D(17,1,16,8) 179.8889 estimate D2E/DX2 ! ! D9 D(17,1,16,12) -60.1111 estimate D2E/DX2 ! ! D10 D(5,4,16,1) 59.9785 estimate D2E/DX2 ! ! D11 D(5,4,16,8) -60.0214 estimate D2E/DX2 ! ! D12 D(5,4,16,12) 179.9786 estimate D2E/DX2 ! ! D13 D(6,4,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(6,4,16,8) 59.9786 estimate D2E/DX2 ! ! D15 D(6,4,16,12) -60.0214 estimate D2E/DX2 ! ! D16 D(7,4,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(7,4,16,8) 179.9786 estimate D2E/DX2 ! ! D18 D(7,4,16,12) 59.9786 estimate D2E/DX2 ! ! D19 D(9,8,16,1) 59.9855 estimate D2E/DX2 ! ! D20 D(9,8,16,4) 179.9855 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -60.0145 estimate D2E/DX2 ! ! D22 D(10,8,16,1) 179.9855 estimate D2E/DX2 ! ! D23 D(10,8,16,4) -60.0145 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 59.9855 estimate D2E/DX2 ! ! D25 D(11,8,16,1) -60.0145 estimate D2E/DX2 ! ! D26 D(11,8,16,4) 59.9855 estimate D2E/DX2 ! ! D27 D(11,8,16,12) 179.9855 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 59.9888 estimate D2E/DX2 ! ! D29 D(13,12,16,4) -60.0112 estimate D2E/DX2 ! ! D30 D(13,12,16,8) 179.9888 estimate D2E/DX2 ! ! D31 D(14,12,16,1) 179.9888 estimate D2E/DX2 ! ! D32 D(14,12,16,4) 59.9888 estimate D2E/DX2 ! ! D33 D(14,12,16,8) -60.0112 estimate D2E/DX2 ! ! D34 D(15,12,16,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,12,16,4) 179.9888 estimate D2E/DX2 ! ! D36 D(15,12,16,8) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316621 1.398087 1.257405 2 1 0 -0.038436 2.407460 1.256428 3 1 0 -0.041648 0.894819 2.131055 4 6 0 0.316594 -0.779801 0.000000 5 1 0 -0.039770 -1.284090 0.873840 6 1 0 -0.040387 -1.284308 -0.873463 7 1 0 1.386594 -0.779814 -0.000378 8 6 0 -1.736721 0.672150 0.000000 9 1 0 -2.093375 1.680960 0.000255 10 1 0 -2.093394 0.167973 -0.873779 11 1 0 -2.093394 0.167531 0.873524 12 6 0 0.316621 1.398087 -1.257405 13 1 0 1.386621 1.398245 -1.257306 14 1 0 -0.039891 0.893575 -2.131056 15 1 0 -0.040194 2.406841 -1.257504 16 7 0 -0.196721 0.672131 0.000000 17 6 0 1.856618 1.395631 1.258813 18 7 0 3.003216 1.393801 1.259861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 2.514809 3.444313 2.733878 0.000000 5 H 2.732803 3.711323 2.515599 1.070000 0.000000 6 H 3.444314 4.262111 3.711567 1.070000 1.747303 7 H 2.733151 3.710659 3.063867 1.070000 1.747303 8 C 2.514809 2.733878 2.732078 2.514810 2.733151 9 H 2.732860 2.515660 3.060704 3.444314 3.711060 10 H 3.444314 3.711595 3.710390 2.733095 3.062683 11 H 2.733095 3.063781 2.513961 2.732861 2.514871 12 C 2.514810 2.732079 3.444314 2.514809 3.444314 13 H 2.732887 3.060745 3.711385 2.733068 3.710970 14 H 3.444314 3.710377 4.262112 2.732886 3.711014 15 H 2.733069 2.513932 3.710599 3.444314 4.262112 16 N 1.540000 2.148263 2.148263 1.540000 2.148263 17 C 1.540000 2.148263 2.148263 2.947675 3.305359 18 N 2.686600 3.206114 3.206113 3.678279 4.071840 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732804 3.444314 0.000000 9 H 3.710925 4.262112 1.070000 0.000000 10 H 2.514748 3.710990 1.070000 1.747303 0.000000 11 H 3.061803 3.710995 1.070000 1.747303 1.747303 12 C 2.733151 2.732804 2.514809 2.733095 2.732860 13 H 3.062642 2.514719 3.444314 3.711032 3.710952 14 H 2.514899 3.061843 2.733068 3.062558 2.514780 15 H 3.711074 3.710911 2.732887 2.514839 3.061928 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 3.915009 2.557155 3.875580 4.155458 4.653782 18 N 4.581142 2.987687 4.957322 5.257786 5.659551 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 4.262112 1.070000 0.000000 14 H 3.710999 1.070000 1.747303 0.000000 15 H 3.710986 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 C 4.154429 2.950076 2.559641 3.916634 3.309425 18 N 5.256276 3.681636 2.991577 4.583563 4.077466 16 17 18 16 N 0.000000 17 C 2.514809 0.000000 18 N 3.513924 1.146600 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4074746 1.7077748 1.6987980 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 312.9405879187 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) = -306.384942881 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42569 -10.41952 Alpha occ. eigenvalues -- -10.41950 -10.40141 -1.19926 -1.07859 -0.96299 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66459 -0.65269 -0.61994 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59297 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50310 Alpha virt. eigenvalues -- -0.17585 -0.12992 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06025 -0.04123 -0.03668 -0.03489 Alpha virt. eigenvalues -- -0.03006 -0.01727 -0.01640 0.00523 0.00647 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17562 0.27217 Alpha virt. eigenvalues -- 0.27273 0.28131 0.29186 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39288 0.42544 0.44924 0.46904 0.48224 Alpha virt. eigenvalues -- 0.52676 0.53100 0.55532 0.57973 0.59378 Alpha virt. eigenvalues -- 0.61779 0.62271 0.63715 0.64648 0.67513 Alpha virt. eigenvalues -- 0.68573 0.68953 0.69525 0.72859 0.73989 Alpha virt. eigenvalues -- 0.74377 0.75909 0.78540 0.79268 0.79877 Alpha virt. eigenvalues -- 0.81813 0.82515 1.00069 1.03727 1.09553 Alpha virt. eigenvalues -- 1.23147 1.23537 1.25002 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30224 1.34780 1.37182 1.44354 1.51428 Alpha virt. eigenvalues -- 1.53930 1.57774 1.58156 1.59215 1.62321 Alpha virt. eigenvalues -- 1.63581 1.63959 1.65461 1.67147 1.74983 Alpha virt. eigenvalues -- 1.78522 1.82962 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88659 1.89189 1.90867 1.92949 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95364 1.97312 2.08002 Alpha virt. eigenvalues -- 2.11889 2.13468 2.18141 2.21219 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44237 2.44885 Alpha virt. eigenvalues -- 2.46266 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69391 2.69763 2.70641 2.71961 Alpha virt. eigenvalues -- 2.71984 2.75508 2.75569 2.79877 2.96152 Alpha virt. eigenvalues -- 3.03263 3.07846 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26960 3.33121 Alpha virt. eigenvalues -- 3.34692 3.87142 3.95777 4.05021 4.29246 Alpha virt. eigenvalues -- 4.32329 4.33053 4.51490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000372 0.388710 0.388735 -0.040635 -0.001159 0.003485 2 H 0.388710 0.464476 -0.022329 0.003238 0.000010 -0.000130 3 H 0.388735 -0.022329 0.464489 -0.002407 0.002710 -0.000043 4 C -0.040635 0.003238 -0.002407 4.935325 0.390966 0.391898 5 H -0.001159 0.000010 0.002710 0.390966 0.494062 -0.023825 6 H 0.003485 -0.000130 -0.000043 0.391898 -0.023825 0.486659 7 H -0.005312 0.000106 -0.000266 0.389959 -0.022932 -0.021424 8 C -0.039548 -0.001593 -0.001589 -0.039539 -0.002240 -0.002275 9 H -0.002301 0.002719 -0.000354 0.003344 0.000001 0.000025 10 H 0.003086 -0.000039 -0.000038 -0.002490 -0.000322 0.002447 11 H -0.002317 -0.000350 0.002728 -0.002383 0.002684 -0.000351 12 C -0.040642 -0.002407 0.003238 -0.040157 0.003293 -0.002638 13 H -0.005287 -0.000271 0.000106 -0.002423 0.000029 -0.000293 14 H 0.003484 -0.000042 -0.000130 -0.002633 0.000024 0.002688 15 H -0.001184 0.002720 0.000010 0.003293 -0.000166 0.000024 16 N 0.224231 -0.028306 -0.028310 0.231629 -0.027933 -0.025925 17 C 0.271298 -0.027184 -0.027212 -0.006568 -0.000957 0.000192 18 N -0.065441 -0.000167 -0.000170 -0.001796 -0.000012 0.000029 7 8 9 10 11 12 1 C -0.005312 -0.039548 -0.002301 0.003086 -0.002317 -0.040642 2 H 0.000106 -0.001593 0.002719 -0.000039 -0.000350 -0.002407 3 H -0.000266 -0.001589 -0.000354 -0.000038 0.002728 0.003238 4 C 0.389959 -0.039539 0.003344 -0.002490 -0.002383 -0.040157 5 H -0.022932 -0.002240 0.000001 -0.000322 0.002684 0.003293 6 H -0.021424 -0.002275 0.000025 0.002447 -0.000351 -0.002638 7 H 0.465870 0.003145 -0.000153 -0.000008 0.000015 -0.002413 8 C 0.003145 4.904783 0.391805 0.394443 0.391819 -0.039551 9 H -0.000153 0.391805 0.492395 -0.023256 -0.024517 -0.002385 10 H -0.000008 0.394443 -0.023256 0.481568 -0.023248 -0.002483 11 H 0.000015 0.391819 -0.024517 -0.023248 0.492354 0.003343 12 C -0.002413 -0.039551 -0.002385 -0.002483 0.003343 4.935093 13 H 0.002282 0.003147 0.000015 -0.000007 -0.000153 0.389982 14 H -0.000294 -0.002277 -0.000350 0.002448 0.000025 0.391931 15 H 0.000029 -0.002240 0.002686 -0.000323 0.000001 0.390959 16 N -0.026576 0.233532 -0.027029 -0.025271 -0.027025 0.231618 17 C 0.010008 0.003285 0.000058 -0.000155 0.000056 -0.006545 18 N 0.002396 -0.000036 0.000001 0.000000 0.000001 -0.001772 13 14 15 16 17 18 1 C -0.005287 0.003484 -0.001184 0.224231 0.271298 -0.065441 2 H -0.000271 -0.000042 0.002720 -0.028306 -0.027184 -0.000167 3 H 0.000106 -0.000130 0.000010 -0.028310 -0.027212 -0.000170 4 C -0.002423 -0.002633 0.003293 0.231629 -0.006568 -0.001796 5 H 0.000029 0.000024 -0.000166 -0.027933 -0.000957 -0.000012 6 H -0.000293 0.002688 0.000024 -0.025925 0.000192 0.000029 7 H 0.002282 -0.000294 0.000029 -0.026576 0.010008 0.002396 8 C 0.003147 -0.002277 -0.002240 0.233532 0.003285 -0.000036 9 H 0.000015 -0.000350 0.002686 -0.027029 0.000058 0.000001 10 H -0.000007 0.002448 -0.000323 -0.025271 -0.000155 0.000000 11 H -0.000153 0.000025 0.000001 -0.027025 0.000056 0.000001 12 C 0.389982 0.391931 0.390959 0.231618 -0.006545 -0.001772 13 H 0.465970 -0.021436 -0.022940 -0.026577 0.009968 0.002372 14 H -0.021436 0.486644 -0.023830 -0.025918 0.000189 0.000029 15 H -0.022940 -0.023830 0.494129 -0.027915 -0.000943 -0.000011 16 N -0.026577 -0.025918 -0.027915 6.840656 -0.035141 -0.000674 17 C 0.009968 0.000189 -0.000943 -0.035141 4.672935 0.797197 18 N 0.002372 0.000029 -0.000011 -0.000674 0.797197 6.658171 Mulliken charges: 1 1 C -0.079573 2 H 0.220839 3 H 0.220835 4 C -0.208619 5 H 0.185766 6 H 0.189455 7 H 0.205567 8 C -0.195070 9 H 0.187297 10 H 0.193647 11 H 0.187319 12 C -0.208464 13 H 0.205515 14 H 0.189447 15 H 0.185700 16 N -0.429064 17 C 0.339519 18 N -0.390116 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362102 4 C 0.372169 8 C 0.373193 12 C 0.372197 16 N -0.429064 17 C 0.339519 18 N -0.390116 Electronic spatial extent (au): = 1002.3430 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7104 Y= 3.1220 Z= -0.1942 Tot= 4.8530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3554 YY= -32.1645 ZZ= -34.1025 XY= -4.3858 XZ= -3.3118 YZ= -0.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4813 YY= 4.7097 ZZ= 2.7716 XY= -4.3858 XZ= -3.3118 YZ= -0.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.0664 YYY= -89.4555 ZZZ= -35.0954 XYY= -23.8197 XXY= -43.8700 XXZ= -24.5382 XZZ= -22.2991 YZZ= -27.9084 YYZ= -11.6558 XYZ= -4.5106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.0638 YYYY= -357.4661 ZZZZ= -265.5781 XXXY= -142.9281 XXXZ= -135.5856 YYYX= -102.1369 YYYZ= -48.1106 ZZZX= -97.6283 ZZZY= -49.0211 XXYY= -178.5390 XXZZ= -159.2835 YYZZ= -101.1852 XXYZ= -33.2650 YYXZ= -37.0722 ZZXY= -30.6577 N-N= 3.129405879187D+02 E-N=-1.324304459946D+03 KE= 3.034800298876D+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 0.046280872 -0.011442026 -0.019596475 2 1 -0.005600754 0.014254567 -0.002527900 3 1 -0.005653785 -0.009266328 0.011073599 4 6 -0.006239936 0.017872483 -0.000267516 5 1 -0.006631727 -0.004286061 0.012846507 6 1 -0.006815429 -0.003392751 -0.012672352 7 1 0.014018577 0.003047904 -0.000168021 8 6 0.021322678 0.001615745 0.002744308 9 1 -0.002027408 0.014891468 -0.000318738 10 1 -0.000845918 -0.007276911 -0.012577820 11 1 -0.002044063 -0.007746129 0.012726005 12 6 -0.006225842 -0.009198898 0.015360911 13 1 0.014049730 -0.001624145 0.002550541 14 1 -0.006798367 -0.009299082 -0.009228476 15 1 -0.006648688 0.013259201 0.002737784 16 7 -0.000333112 -0.002621919 -0.004588043 17 6 -0.072296667 0.001581385 0.002432112 18 7 0.032489839 -0.000368502 -0.000526425 ------------------------------------------------------------------- Cartesian Forces: Max 0.072296667 RMS 0.015279944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039803230 RMS 0.008471082 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=-1.66161954D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04309424 RMS(Int)= 0.00055676 Iteration 2 RMS(Cart)= 0.00090216 RMS(Int)= 0.00012653 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01531 0.00000 0.03936 0.03936 2.06136 R2 2.02201 0.01529 0.00000 0.03932 0.03932 2.06133 R3 2.91018 -0.01153 0.00000 -0.03822 -0.03822 2.87196 R4 2.91018 -0.03980 0.00000 -0.13188 -0.13188 2.77829 R5 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R6 2.02201 0.01422 0.00000 0.03656 0.03656 2.05857 R7 2.02201 0.01402 0.00000 0.03604 0.03604 2.05805 R8 2.91018 -0.01437 0.00000 -0.04763 -0.04763 2.86255 R9 2.02201 0.01472 0.00000 0.03784 0.03784 2.05985 R10 2.02201 0.01398 0.00000 0.03595 0.03595 2.05795 R11 2.02201 0.01472 0.00000 0.03786 0.03786 2.05987 R12 2.91018 -0.01640 0.00000 -0.05436 -0.05436 2.85582 R13 2.02201 0.01405 0.00000 0.03612 0.03612 2.05813 R14 2.02201 0.01418 0.00000 0.03647 0.03647 2.05848 R15 2.02201 0.01472 0.00000 0.03784 0.03784 2.05985 R16 2.91018 -0.01443 0.00000 -0.04783 -0.04783 2.86235 R17 2.16676 0.03249 0.00000 0.02344 0.02344 2.19020 A1 1.91063 0.00297 0.00000 0.01401 0.01372 1.92435 A2 1.91063 -0.00363 0.00000 -0.01993 -0.02001 1.89062 A3 1.91063 -0.00030 0.00000 0.00227 0.00238 1.91302 A4 1.91063 -0.00361 0.00000 -0.01977 -0.01985 1.89078 A5 1.91063 -0.00029 0.00000 0.00252 0.00263 1.91326 A6 1.91063 0.00486 0.00000 0.02091 0.02102 1.93165 A7 1.91063 0.00358 0.00000 0.01845 0.01812 1.92876 A8 1.91063 0.00328 0.00000 0.02078 0.02067 1.93130 A9 1.91063 -0.00316 0.00000 -0.01774 -0.01795 1.89269 A10 1.91063 0.00360 0.00000 0.02005 0.01981 1.93044 A11 1.91063 -0.00459 0.00000 -0.02707 -0.02734 1.88329 A12 1.91063 -0.00272 0.00000 -0.01447 -0.01463 1.89600 A13 1.91063 0.00351 0.00000 0.01848 0.01820 1.92883 A14 1.91063 0.00324 0.00000 0.02125 0.02117 1.93180 A15 1.91063 -0.00280 0.00000 -0.01510 -0.01527 1.89536 A16 1.91063 0.00349 0.00000 0.01829 0.01800 1.92864 A17 1.91063 -0.00467 0.00000 -0.02791 -0.02819 1.88245 A18 1.91063 -0.00278 0.00000 -0.01501 -0.01518 1.89545 A19 1.91063 0.00361 0.00000 0.02015 0.01991 1.93055 A20 1.91063 0.00328 0.00000 0.02069 0.02059 1.93122 A21 1.91063 -0.00267 0.00000 -0.01416 -0.01432 1.89631 A22 1.91063 0.00362 0.00000 0.01865 0.01831 1.92894 A23 1.91063 -0.00463 0.00000 -0.02727 -0.02754 1.88309 A24 1.91063 -0.00321 0.00000 -0.01806 -0.01827 1.89236 A25 1.91063 0.00139 0.00000 0.01344 0.01329 1.92392 A26 1.91063 -0.00256 0.00000 -0.02396 -0.02389 1.88674 A27 1.91063 0.00133 0.00000 0.01295 0.01279 1.92343 A28 1.91063 0.00034 0.00000 -0.00254 -0.00247 1.90816 A29 1.91063 -0.00087 0.00000 0.00259 0.00243 1.91306 A30 1.91063 0.00037 0.00000 -0.00247 -0.00241 1.90822 A31 3.14159 -0.00121 0.00000 -0.01801 -0.01801 3.12358 A32 3.14159 -0.00069 0.00000 -0.01025 -0.01025 3.13134 D1 3.13965 0.00070 0.00000 0.01332 0.01330 -3.13024 D2 -1.04914 0.00040 0.00000 0.00377 0.00366 -1.04548 D3 1.04526 0.00009 0.00000 -0.00600 -0.00620 1.03906 D4 -1.04914 -0.00010 0.00000 0.00616 0.00636 -1.04278 D5 1.04526 -0.00040 0.00000 -0.00339 -0.00328 1.04198 D6 3.13965 -0.00070 0.00000 -0.01316 -0.01314 3.12652 D7 1.04526 0.00032 0.00000 0.00994 0.01003 1.05529 D8 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D9 -1.04914 -0.00029 0.00000 -0.00938 -0.00946 -1.05860 D10 1.04682 -0.00111 0.00000 -0.01408 -0.01415 1.03268 D11 -1.04757 0.00097 0.00000 0.00859 0.00855 -1.03903 D12 3.14122 0.00084 0.00000 0.01159 0.01152 -3.13044 D13 3.14122 -0.00147 0.00000 -0.01892 -0.01890 3.12232 D14 1.04682 0.00061 0.00000 0.00375 0.00379 1.05061 D15 -1.04757 0.00048 0.00000 0.00675 0.00677 -1.04080 D16 -1.04757 -0.00153 0.00000 -0.01980 -0.01977 -1.06734 D17 3.14122 0.00055 0.00000 0.00287 0.00292 -3.13905 D18 1.04682 0.00042 0.00000 0.00587 0.00590 1.05272 D19 1.04694 0.00026 0.00000 0.00353 0.00347 1.05041 D20 3.14134 0.00060 0.00000 0.00376 0.00375 -3.13809 D21 -1.04745 -0.00003 0.00000 0.00386 0.00375 -1.04370 D22 3.14134 -0.00001 0.00000 -0.00017 -0.00017 3.14117 D23 -1.04745 0.00032 0.00000 0.00006 0.00011 -1.04734 D24 1.04694 -0.00030 0.00000 0.00016 0.00010 1.04705 D25 -1.04745 -0.00030 0.00000 -0.00406 -0.00400 -1.05145 D26 1.04694 0.00004 0.00000 -0.00383 -0.00372 1.04323 D27 3.14134 -0.00059 0.00000 -0.00373 -0.00372 3.13762 D28 1.04700 0.00154 0.00000 0.01945 0.01942 1.06643 D29 -1.04739 -0.00045 0.00000 -0.00652 -0.00654 -1.05394 D30 3.14140 -0.00056 0.00000 -0.00348 -0.00353 3.13787 D31 3.14140 0.00148 0.00000 0.01876 0.01874 -3.12304 D32 1.04700 -0.00050 0.00000 -0.00720 -0.00722 1.03978 D33 -1.04739 -0.00061 0.00000 -0.00416 -0.00421 -1.05160 D34 -1.04739 0.00112 0.00000 0.01384 0.01391 -1.03348 D35 3.14140 -0.00086 0.00000 -0.01213 -0.01205 3.12934 D36 1.04700 -0.00098 0.00000 -0.00909 -0.00904 1.03796 Item Value Threshold Converged? Maximum Force 0.039803 0.000450 NO RMS Force 0.008471 0.000300 NO Maximum Displacement 0.126602 0.001800 NO RMS Displacement 0.043321 0.001200 NO Predicted change in Energy=-8.770376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320258 1.386289 1.237031 2 1 0 -0.058185 2.409162 1.216677 3 1 0 -0.061315 0.859779 2.112846 4 6 0 0.312024 -0.765653 -0.014254 5 1 0 -0.059662 -1.261450 0.882516 6 1 0 -0.080869 -1.248726 -0.908097 7 1 0 1.401006 -0.761935 -0.027807 8 6 0 -1.687811 0.681301 0.015770 9 1 0 -2.026381 1.717411 0.017404 10 1 0 -2.039562 0.166281 -0.876975 11 1 0 -2.026746 0.164078 0.913421 12 6 0 0.312441 1.378564 -1.251736 13 1 0 1.401479 1.365879 -1.254764 14 1 0 -0.079678 0.845658 -2.117084 15 1 0 -0.060024 2.402803 -1.232731 16 7 0 -0.176800 0.668083 -0.006687 17 6 0 1.789903 1.404605 1.273422 18 7 0 2.948875 1.407152 1.281341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090826 0.000000 3 H 1.090808 1.789893 0.000000 4 C 2.489305 3.425157 2.702955 0.000000 5 H 2.698248 3.685791 2.452208 1.090028 0.000000 6 H 3.421371 4.230287 3.684056 1.089348 1.790784 7 H 2.717112 3.705919 3.057896 1.089072 1.792136 8 C 2.453738 2.661459 2.659901 2.468587 2.678880 9 H 2.665303 2.406360 2.997981 3.410974 3.672875 10 H 3.395024 3.652362 3.651497 2.672592 3.009024 11 H 2.665886 3.001267 2.405314 2.682318 2.429507 12 C 2.488791 2.700474 3.424798 2.475688 3.415138 13 H 2.716339 3.054027 3.706306 2.696147 3.688598 14 H 3.420865 3.682251 4.229993 2.677993 3.665775 15 H 2.697709 2.449417 3.684265 3.414999 4.230959 16 N 1.519777 2.131208 2.131315 1.514795 2.127792 17 C 1.470210 2.104230 2.104395 2.924424 3.268264 18 N 2.629074 3.170270 3.170530 3.654125 4.041261 6 7 8 9 10 6 H 0.000000 7 H 1.791041 0.000000 8 C 2.675967 3.409636 0.000000 9 H 3.665997 4.230387 1.090025 0.000000 10 H 2.416545 3.663356 1.089022 1.790557 0.000000 11 H 3.016684 3.673267 1.090034 1.793234 1.790444 12 C 2.678700 2.695313 2.468554 2.682466 2.672451 13 H 3.025507 2.456221 3.409783 3.673174 3.663676 14 H 2.418283 3.023551 2.676224 3.017556 2.416726 15 H 3.665990 3.688091 2.678062 2.428819 3.007850 16 N 2.120353 2.129523 1.511236 2.126645 2.116386 17 C 3.911391 2.557017 3.768203 4.029820 4.563163 18 N 4.585485 2.968957 4.860801 5.142661 5.575176 11 12 13 14 15 11 H 0.000000 12 C 3.410965 0.000000 13 H 4.230613 1.089116 0.000000 14 H 3.666004 1.089300 1.791104 0.000000 15 H 3.672309 1.090026 1.792118 1.790857 0.000000 16 N 2.126716 1.514691 2.129690 2.120081 2.127457 17 C 4.029308 2.925747 2.558143 3.911942 3.270998 18 N 5.141731 3.656238 2.971189 4.586579 4.045411 16 17 18 16 N 0.000000 17 C 2.459485 0.000000 18 N 3.460503 1.159002 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): 4.4887210 1.7665360 1.7508956 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 316.3874035672 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= -0.002322 -0.000656 -0.001206 Rot= 0.999994 0.000028 0.003007 -0.001776 Ang= 0.40 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) = -306.393491994 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.011655987 -0.000867391 -0.001410334 2 1 -0.002267435 0.000763089 0.000854221 3 1 -0.002268854 0.000383331 0.001088110 4 6 -0.000482392 0.002202540 0.000148581 5 1 0.000354736 -0.001038460 -0.000183513 6 1 0.000325417 -0.000911453 0.000207778 7 1 0.000244833 -0.001060698 -0.000002070 8 6 0.002137711 0.000236444 0.000413504 9 1 -0.001202301 -0.000250208 -0.000142468 10 1 -0.001614200 0.000138788 0.000226672 11 1 -0.001214702 0.000014548 -0.000294971 12 6 -0.000500165 -0.000997040 0.001934161 13 1 0.000246633 0.000520275 -0.000917432 14 1 0.000326153 0.000616808 -0.000705767 15 1 0.000348350 0.000382997 -0.000960352 16 7 -0.001754793 -0.000851861 -0.001418040 17 6 -0.005651633 0.000712716 0.001154333 18 7 0.001316655 0.000005573 0.000007585 ------------------------------------------------------------------- Cartesian Forces: Max 0.011655987 RMS 0.002019684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291044 RMS 0.001030661 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= -8.55D-03 DEPred=-8.77D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0741D-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 --- 0.04781 0.04886 0.05044 0.05047 0.05664 Eigenvalues --- 0.05878 0.05888 0.05889 0.05965 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14484 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16884 Eigenvalues --- 0.22119 0.27167 0.28519 0.28519 0.28519 Eigenvalues --- 0.30222 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37926 1.36364 RFO step: Lambda=-5.38435422D-04 EMin= 2.29999807D-03 Quartic linear search produced a step of 0.01170. Iteration 1 RMS(Cart)= 0.01466648 RMS(Int)= 0.00011042 Iteration 2 RMS(Cart)= 0.00014508 RMS(Int)= 0.00004152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06136 0.00148 0.00046 0.00483 0.00529 2.06666 R2 2.06133 0.00148 0.00046 0.00483 0.00529 2.06662 R3 2.87196 0.00276 -0.00045 0.00901 0.00857 2.88053 R4 2.77829 -0.00429 -0.00154 -0.01786 -0.01941 2.75889 R5 2.05986 0.00020 0.00044 0.00132 0.00176 2.06162 R6 2.05857 0.00012 0.00043 0.00108 0.00150 2.06007 R7 2.05805 0.00024 0.00042 0.00139 0.00181 2.05986 R8 2.86255 0.00091 -0.00056 0.00224 0.00168 2.86423 R9 2.05985 0.00014 0.00044 0.00115 0.00159 2.06144 R10 2.05795 0.00027 0.00042 0.00146 0.00189 2.05984 R11 2.05987 0.00013 0.00044 0.00113 0.00157 2.06144 R12 2.85582 0.00190 -0.00064 0.00562 0.00498 2.86081 R13 2.05813 0.00024 0.00042 0.00140 0.00182 2.05995 R14 2.05848 0.00014 0.00043 0.00113 0.00156 2.06004 R15 2.05985 0.00023 0.00044 0.00139 0.00184 2.06169 R16 2.86235 0.00092 -0.00056 0.00227 0.00171 2.86406 R17 2.19020 0.00132 0.00027 0.00147 0.00175 2.19194 A1 1.92435 -0.00101 0.00016 -0.02127 -0.02136 1.90299 A2 1.89062 -0.00099 -0.00023 -0.00866 -0.00903 1.88159 A3 1.91302 -0.00039 0.00003 0.00775 0.00775 1.92076 A4 1.89078 -0.00097 -0.00023 -0.00837 -0.00873 1.88205 A5 1.91326 -0.00037 0.00003 0.00811 0.00810 1.92137 A6 1.93165 0.00372 0.00025 0.02191 0.02212 1.95377 A7 1.92876 -0.00111 0.00021 -0.00727 -0.00708 1.92168 A8 1.93130 -0.00109 0.00024 -0.00599 -0.00578 1.92553 A9 1.89269 0.00120 -0.00021 0.00715 0.00691 1.89960 A10 1.93044 -0.00102 0.00023 -0.00592 -0.00571 1.92473 A11 1.88329 0.00099 -0.00032 0.00546 0.00511 1.88840 A12 1.89600 0.00118 -0.00017 0.00743 0.00723 1.90324 A13 1.92883 -0.00150 0.00021 -0.00922 -0.00906 1.91977 A14 1.93180 -0.00119 0.00025 -0.00694 -0.00673 1.92508 A15 1.89536 0.00122 -0.00018 0.00741 0.00719 1.90255 A16 1.92864 -0.00150 0.00021 -0.00912 -0.00896 1.91968 A17 1.88245 0.00189 -0.00033 0.01132 0.01094 1.89338 A18 1.89545 0.00126 -0.00018 0.00768 0.00746 1.90291 A19 1.93055 -0.00102 0.00023 -0.00590 -0.00569 1.92486 A20 1.93122 -0.00108 0.00024 -0.00602 -0.00581 1.92541 A21 1.89631 0.00117 -0.00017 0.00735 0.00715 1.90346 A22 1.92894 -0.00109 0.00021 -0.00706 -0.00687 1.92208 A23 1.88309 0.00101 -0.00032 0.00564 0.00529 1.88839 A24 1.89236 0.00115 -0.00021 0.00684 0.00661 1.89897 A25 1.92392 0.00006 0.00016 0.00024 0.00039 1.92431 A26 1.88674 -0.00030 -0.00028 -0.00409 -0.00436 1.88238 A27 1.92343 0.00006 0.00015 0.00003 0.00018 1.92361 A28 1.90816 0.00015 -0.00003 0.00160 0.00157 1.90973 A29 1.91306 -0.00008 0.00003 0.00098 0.00100 1.91407 A30 1.90822 0.00012 -0.00003 0.00120 0.00117 1.90939 A31 3.12358 -0.00001 -0.00021 -0.00046 -0.00067 3.12291 A32 3.13134 0.00000 -0.00012 -0.00022 -0.00034 3.13100 D1 -3.13024 0.00115 0.00016 0.02020 0.02029 -3.10994 D2 -1.04548 0.00117 0.00004 0.01980 0.01978 -1.02570 D3 1.03906 0.00117 -0.00007 0.01879 0.01866 1.05772 D4 -1.04278 -0.00118 0.00007 -0.01496 -0.01483 -1.05761 D5 1.04198 -0.00115 -0.00004 -0.01536 -0.01534 1.02664 D6 3.12652 -0.00116 -0.00015 -0.01637 -0.01646 3.11006 D7 1.05529 0.00000 0.00012 0.00294 0.00306 1.05835 D8 3.14004 0.00003 0.00000 0.00254 0.00254 -3.14060 D9 -1.05860 0.00002 -0.00011 0.00153 0.00143 -1.05717 D10 1.03268 -0.00005 -0.00017 -0.00112 -0.00128 1.03139 D11 -1.03903 0.00019 0.00010 0.00276 0.00286 -1.03617 D12 -3.13044 0.00001 0.00013 -0.00029 -0.00015 -3.13059 D13 3.12232 -0.00014 -0.00022 -0.00269 -0.00291 3.11940 D14 1.05061 0.00011 0.00004 0.00119 0.00123 1.05185 D15 -1.04080 -0.00008 0.00008 -0.00186 -0.00178 -1.04258 D16 -1.06734 -0.00012 -0.00023 -0.00243 -0.00266 -1.07000 D17 -3.13905 0.00012 0.00003 0.00145 0.00148 -3.13756 D18 1.05272 -0.00006 0.00007 -0.00159 -0.00153 1.05120 D19 1.05041 0.00001 0.00004 -0.00029 -0.00026 1.05016 D20 -3.13809 -0.00002 0.00004 -0.00150 -0.00146 -3.13956 D21 -1.04370 0.00005 0.00004 0.00140 0.00143 -1.04227 D22 3.14117 -0.00001 0.00000 -0.00067 -0.00068 3.14049 D23 -1.04734 -0.00003 0.00000 -0.00188 -0.00188 -1.04923 D24 1.04705 0.00003 0.00000 0.00101 0.00101 1.04806 D25 -1.05145 -0.00001 -0.00005 -0.00078 -0.00082 -1.05227 D26 1.04323 -0.00004 -0.00004 -0.00199 -0.00203 1.04120 D27 3.13762 0.00002 -0.00004 0.00091 0.00087 3.13849 D28 1.06643 0.00013 0.00023 0.00370 0.00393 1.07035 D29 -1.05394 0.00006 -0.00008 0.00274 0.00267 -1.05127 D30 3.13787 -0.00014 -0.00004 -0.00055 -0.00059 3.13728 D31 -3.12304 0.00015 0.00022 0.00405 0.00427 -3.11878 D32 1.03978 0.00008 -0.00008 0.00309 0.00301 1.04278 D33 -1.05160 -0.00012 -0.00005 -0.00020 -0.00025 -1.05185 D34 -1.03348 0.00007 0.00016 0.00266 0.00282 -1.03066 D35 3.12934 0.00001 -0.00014 0.00170 0.00156 3.13090 D36 1.03796 -0.00019 -0.00011 -0.00159 -0.00170 1.03627 Item Value Threshold Converged? Maximum Force 0.004291 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.065121 0.001800 NO RMS Displacement 0.014614 0.001200 NO Predicted change in Energy=-2.709763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332606 1.384056 1.234403 2 1 0 -0.065417 2.402532 1.216953 3 1 0 -0.065712 0.860403 2.107965 4 6 0 0.312259 -0.771261 -0.020479 5 1 0 -0.053920 -1.272320 0.876765 6 1 0 -0.085362 -1.258930 -0.910698 7 1 0 1.402081 -0.778997 -0.040377 8 6 0 -1.685482 0.685497 0.022159 9 1 0 -2.026709 1.721615 0.026547 10 1 0 -2.057702 0.174261 -0.865665 11 1 0 -2.028456 0.170305 0.920453 12 6 0 0.313607 1.375108 -1.258923 13 1 0 1.403475 1.360890 -1.275152 14 1 0 -0.084210 0.848924 -2.126818 15 1 0 -0.051650 2.403025 -1.243163 16 7 0 -0.172117 0.664914 -0.011234 17 6 0 1.791036 1.417499 1.291754 18 7 0 2.950626 1.431756 1.315801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093627 0.000000 3 H 1.093610 1.781030 0.000000 4 C 2.494099 3.427366 2.708405 0.000000 5 H 2.708069 3.690582 2.462620 1.090960 0.000000 6 H 3.429509 4.234809 3.688399 1.090145 1.787790 7 H 2.729036 3.722440 3.075292 1.090031 1.790099 8 C 2.455646 2.645818 2.646665 2.472838 2.688009 9 H 2.671933 2.393195 2.986553 3.418685 3.684890 10 H 3.404036 3.643033 3.644351 2.687948 3.023872 11 H 2.673269 2.987352 2.395575 2.692739 2.445786 12 C 2.493414 2.707254 3.427060 2.478032 3.421274 13 H 2.728582 3.074614 3.722161 2.703891 3.699803 14 H 3.428980 3.687121 4.234839 2.686792 3.677242 15 H 2.706341 2.460155 3.689166 3.421034 4.242907 16 N 1.524310 2.130527 2.130855 1.515686 2.134335 17 C 1.459941 2.102928 2.103348 2.949476 3.288039 18 N 2.619720 3.169967 3.170531 3.687806 4.065965 6 7 8 9 10 6 H 0.000000 7 H 1.788933 0.000000 8 C 2.685406 3.417849 0.000000 9 H 3.678438 4.244306 1.090869 0.000000 10 H 2.438481 3.682376 1.090019 1.786423 0.000000 11 H 3.028439 3.686861 1.090865 1.790428 1.786362 12 C 2.686744 2.703663 2.472466 2.692505 2.686967 13 H 3.035279 2.470584 3.417722 3.686557 3.681781 14 H 2.433516 3.035197 2.684936 3.028510 2.437283 15 H 3.677171 3.699363 2.687070 2.444860 3.022274 16 N 2.125498 2.136311 1.513873 2.134843 2.127492 17 C 3.941439 2.598163 3.772781 4.033412 4.583981 18 N 4.627561 3.020702 4.870719 5.149763 5.605661 11 12 13 14 15 11 H 0.000000 12 C 3.418551 0.000000 13 H 4.244564 1.090081 0.000000 14 H 3.677836 1.090124 1.789036 0.000000 15 H 3.684296 1.090997 1.790099 1.788053 0.000000 16 N 2.135105 1.515596 2.136437 2.125390 2.133821 17 C 4.035081 2.947973 2.596616 3.940363 3.285203 18 N 5.151584 3.685957 3.018566 4.626181 4.062674 16 17 18 16 N 0.000000 17 C 2.473486 0.000000 18 N 3.478591 1.159927 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): 4.4678220 1.7529787 1.7364922 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 315.6954457084 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= 0.009835 0.003450 0.005568 Rot= 0.999998 0.000143 0.001686 -0.001205 Ang= 0.24 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) = -306.393750400 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000863572 0.000420676 0.000699366 2 1 -0.000498536 -0.000242618 0.000248459 3 1 -0.000504629 0.000338602 -0.000101147 4 6 -0.000159890 0.000616346 0.000046805 5 1 0.000129680 0.000156384 -0.000279645 6 1 0.000179292 0.000049019 0.000248529 7 1 -0.000234794 0.000104899 0.000061039 8 6 0.000481523 0.000097620 0.000175331 9 1 0.000146545 -0.000310512 -0.000080574 10 1 0.000177086 0.000096757 0.000189625 11 1 0.000156976 0.000093252 -0.000292711 12 6 -0.000163385 -0.000268568 0.000500632 13 1 -0.000255562 -0.000001538 0.000109123 14 1 0.000172767 0.000185241 0.000177529 15 1 0.000135450 -0.000322645 -0.000011171 16 7 -0.000915967 -0.000628663 -0.001062666 17 6 0.001038728 -0.000416520 -0.000677759 18 7 -0.000748854 0.000032268 0.000049236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062666 RMS 0.000402088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257897 RMS 0.000293675 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= -2.58D-04 DEPred=-2.71D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 8.4853D-01 2.0655D-01 Trust test= 9.54D-01 RLast= 6.89D-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 0.04519 Eigenvalues --- 0.04768 0.04918 0.05044 0.05045 0.05499 Eigenvalues --- 0.05529 0.05806 0.05814 0.05832 0.05869 Eigenvalues --- 0.05905 0.05913 0.14246 0.14555 0.15710 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16721 Eigenvalues --- 0.24036 0.26641 0.28519 0.28519 0.29008 Eigenvalues --- 0.32787 0.36963 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38240 1.36990 RFO step: Lambda=-3.40175398D-05 EMin= 2.29959997D-03 Quartic linear search produced a step of -0.04040. Iteration 1 RMS(Cart)= 0.00508054 RMS(Int)= 0.00001262 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 -0.00005 -0.00021 0.00046 0.00024 2.06690 R2 2.06662 -0.00006 -0.00021 0.00044 0.00023 2.06685 R3 2.88053 0.00029 -0.00035 0.00173 0.00138 2.88191 R4 2.75889 0.00026 0.00078 -0.00128 -0.00049 2.75840 R5 2.06162 -0.00035 -0.00007 -0.00065 -0.00072 2.06089 R6 2.06007 -0.00029 -0.00006 -0.00052 -0.00058 2.05949 R7 2.05986 -0.00024 -0.00007 -0.00037 -0.00044 2.05942 R8 2.86423 -0.00091 -0.00007 -0.00296 -0.00303 2.86120 R9 2.06144 -0.00034 -0.00006 -0.00064 -0.00071 2.06074 R10 2.05984 -0.00026 -0.00008 -0.00043 -0.00050 2.05934 R11 2.06144 -0.00033 -0.00006 -0.00063 -0.00070 2.06074 R12 2.86081 -0.00096 -0.00020 -0.00283 -0.00303 2.85777 R13 2.05995 -0.00026 -0.00007 -0.00042 -0.00049 2.05946 R14 2.06004 -0.00030 -0.00006 -0.00054 -0.00060 2.05943 R15 2.06169 -0.00035 -0.00007 -0.00064 -0.00072 2.06097 R16 2.86406 -0.00087 -0.00007 -0.00282 -0.00289 2.86117 R17 2.19194 -0.00074 -0.00007 -0.00031 -0.00038 2.19156 A1 1.90299 -0.00030 0.00086 -0.00607 -0.00520 1.89779 A2 1.88159 0.00011 0.00036 -0.00100 -0.00063 1.88096 A3 1.92076 0.00069 -0.00031 0.00534 0.00503 1.92580 A4 1.88205 0.00007 0.00035 -0.00136 -0.00100 1.88105 A5 1.92137 0.00068 -0.00033 0.00503 0.00470 1.92607 A6 1.95377 -0.00126 -0.00089 -0.00237 -0.00327 1.95051 A7 1.92168 -0.00005 0.00029 -0.00051 -0.00022 1.92146 A8 1.92553 0.00003 0.00023 -0.00079 -0.00056 1.92497 A9 1.89960 0.00001 -0.00028 0.00068 0.00040 1.90000 A10 1.92473 0.00001 0.00023 -0.00043 -0.00020 1.92453 A11 1.88840 0.00019 -0.00021 0.00178 0.00158 1.88998 A12 1.90324 -0.00019 -0.00029 -0.00066 -0.00095 1.90228 A13 1.91977 0.00005 0.00037 -0.00077 -0.00040 1.91937 A14 1.92508 0.00009 0.00027 0.00039 0.00067 1.92574 A15 1.90255 -0.00003 -0.00029 0.00064 0.00035 1.90290 A16 1.91968 0.00006 0.00036 -0.00076 -0.00040 1.91928 A17 1.89338 -0.00013 -0.00044 -0.00002 -0.00046 1.89292 A18 1.90291 -0.00004 -0.00030 0.00054 0.00024 1.90315 A19 1.92486 0.00001 0.00023 -0.00043 -0.00020 1.92466 A20 1.92541 0.00002 0.00023 -0.00084 -0.00060 1.92481 A21 1.90346 -0.00018 -0.00029 -0.00059 -0.00087 1.90259 A22 1.92208 -0.00004 0.00028 -0.00049 -0.00021 1.92187 A23 1.88839 0.00018 -0.00021 0.00173 0.00151 1.88990 A24 1.89897 0.00002 -0.00027 0.00067 0.00041 1.89937 A25 1.92431 -0.00017 -0.00002 -0.00252 -0.00254 1.92178 A26 1.88238 0.00019 0.00018 0.00187 0.00205 1.88443 A27 1.92361 -0.00013 -0.00001 -0.00213 -0.00214 1.92147 A28 1.90973 0.00005 -0.00006 0.00182 0.00176 1.91150 A29 1.91407 0.00003 -0.00004 -0.00076 -0.00081 1.91326 A30 1.90939 0.00003 -0.00005 0.00182 0.00177 1.91116 A31 3.12291 0.00013 0.00003 0.00241 0.00243 3.12535 A32 3.13100 0.00008 0.00001 0.00139 0.00141 3.13241 D1 -3.10994 0.00005 -0.00082 -0.00112 -0.00194 -3.11188 D2 -1.02570 0.00012 -0.00080 0.00077 -0.00003 -1.02573 D3 1.05772 0.00020 -0.00075 0.00287 0.00211 1.05983 D4 -1.05761 -0.00021 0.00060 -0.00951 -0.00891 -1.06652 D5 1.02664 -0.00013 0.00062 -0.00762 -0.00700 1.01963 D6 3.11006 -0.00005 0.00066 -0.00552 -0.00486 3.10520 D7 1.05835 -0.00010 -0.00012 -0.00563 -0.00575 1.05259 D8 -3.14060 -0.00002 -0.00010 -0.00374 -0.00385 3.13874 D9 -1.05717 0.00006 -0.00006 -0.00164 -0.00170 -1.05888 D10 1.03139 0.00011 0.00005 0.00801 0.00806 1.03946 D11 -1.03617 -0.00005 -0.00012 0.00613 0.00601 -1.03015 D12 -3.13059 -0.00014 0.00001 0.00324 0.00325 -3.12734 D13 3.11940 0.00017 0.00012 0.00883 0.00894 3.12835 D14 1.05185 0.00001 -0.00005 0.00694 0.00689 1.05874 D15 -1.04258 -0.00008 0.00007 0.00406 0.00413 -1.03845 D16 -1.07000 0.00018 0.00011 0.00897 0.00907 -1.06093 D17 -3.13756 0.00002 -0.00006 0.00708 0.00702 -3.13054 D18 1.05120 -0.00008 0.00006 0.00420 0.00426 1.05546 D19 1.05016 0.00005 0.00001 0.00236 0.00237 1.05253 D20 -3.13956 -0.00002 0.00006 0.00148 0.00154 -3.13802 D21 -1.04227 0.00008 -0.00006 0.00278 0.00272 -1.03955 D22 3.14049 0.00002 0.00003 0.00180 0.00182 -3.14088 D23 -1.04923 -0.00005 0.00008 0.00091 0.00099 -1.04824 D24 1.04806 0.00005 -0.00004 0.00221 0.00217 1.05023 D25 -1.05227 -0.00002 0.00003 0.00117 0.00121 -1.05106 D26 1.04120 -0.00008 0.00008 0.00029 0.00037 1.04157 D27 3.13849 0.00001 -0.00004 0.00159 0.00155 3.14004 D28 1.07035 -0.00019 -0.00016 -0.00739 -0.00754 1.06281 D29 -1.05127 0.00009 -0.00011 -0.00238 -0.00249 -1.05376 D30 3.13728 -0.00001 0.00002 -0.00527 -0.00525 3.13203 D31 -3.11878 -0.00018 -0.00017 -0.00722 -0.00739 -3.12617 D32 1.04278 0.00010 -0.00012 -0.00222 -0.00234 1.04044 D33 -1.05185 -0.00001 0.00001 -0.00511 -0.00510 -1.05695 D34 -1.03066 -0.00012 -0.00011 -0.00642 -0.00653 -1.03719 D35 3.13090 0.00016 -0.00006 -0.00142 -0.00148 3.12942 D36 1.03627 0.00005 0.00007 -0.00430 -0.00424 1.03203 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.020833 0.001800 NO RMS Displacement 0.005082 0.001200 NO Predicted change in Energy=-1.749142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333627 1.384704 1.233715 2 1 0 -0.064448 2.403303 1.216613 3 1 0 -0.069289 0.864694 2.107496 4 6 0 0.313005 -0.768015 -0.019818 5 1 0 -0.056248 -1.271227 0.874493 6 1 0 -0.077178 -1.256663 -0.912413 7 1 0 1.402713 -0.772026 -0.033046 8 6 0 -1.686171 0.684937 0.022736 9 1 0 -2.028426 1.720329 0.024911 10 1 0 -2.057920 0.171888 -0.863913 11 1 0 -2.028425 0.170755 0.921436 12 6 0 0.312232 1.375267 -1.257077 13 1 0 1.401944 1.365055 -1.268667 14 1 0 -0.079641 0.847622 -2.126388 15 1 0 -0.056123 2.401712 -1.243847 16 7 0 -0.174414 0.665440 -0.011395 17 6 0 1.792131 1.410772 1.286211 18 7 0 2.951585 1.420732 1.309243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093755 0.000000 3 H 1.093730 1.777924 0.000000 4 C 2.491178 3.424688 2.708755 0.000000 5 H 2.708322 3.690431 2.466297 1.090579 0.000000 6 H 3.428038 4.234178 3.690538 1.089837 1.787088 7 H 2.720131 3.714421 3.070434 1.089796 1.789245 8 C 2.456772 2.647284 2.644399 2.471758 2.684905 9 H 2.674537 2.396626 2.984541 3.417039 3.682483 10 H 3.404477 3.644411 3.641964 2.686484 3.018497 11 H 2.674039 2.988078 2.393011 2.692497 2.443563 12 C 2.490902 2.705159 3.424412 2.474767 3.418084 13 H 2.720956 3.066737 3.716633 2.701000 3.697221 14 H 3.427760 3.687279 4.233932 2.683672 3.673603 15 H 2.706386 2.460474 3.687018 3.417846 4.240029 16 N 1.525040 2.130789 2.130834 1.514081 2.132941 17 C 1.459681 2.106382 2.106560 2.939497 3.283159 18 N 2.619294 3.173401 3.173652 3.676836 4.059890 6 7 8 9 10 6 H 0.000000 7 H 1.788362 0.000000 8 C 2.689456 3.415708 0.000000 9 H 3.680818 4.241215 1.090495 0.000000 10 H 2.442631 3.682023 1.089754 1.785650 0.000000 11 H 3.034450 3.684099 1.090497 1.790234 1.785593 12 C 2.682814 2.701531 2.471456 2.690955 2.687065 13 H 3.031192 2.468578 3.415660 3.683340 3.682137 14 H 2.429354 3.033598 2.688149 3.031083 2.442140 15 H 3.673418 3.696871 2.684885 2.442131 3.020539 16 N 2.125034 2.134036 1.512268 2.133416 2.125552 17 C 3.929819 2.580057 3.771179 4.035264 4.580476 18 N 4.612765 3.001488 4.868806 5.151676 5.601549 11 12 13 14 15 11 H 0.000000 12 C 3.416935 0.000000 13 H 4.241502 1.089821 0.000000 14 H 3.680373 1.089806 1.788440 0.000000 15 H 3.681793 1.090618 1.789199 1.787352 0.000000 16 N 2.133599 1.514068 2.134268 2.124940 2.132503 17 C 4.033281 2.942732 2.584905 3.932747 3.286213 18 N 5.149110 3.681609 3.008339 4.617396 4.065329 16 17 18 16 N 0.000000 17 C 2.471154 0.000000 18 N 3.476553 1.159725 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): 4.4773629 1.7563686 1.7396999 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 315.9159481741 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= -0.002728 -0.001511 -0.001799 Rot= 1.000000 -0.000219 -0.000537 0.000641 Ang= -0.10 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) = -306.393767506 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000193815 0.000270234 0.000469429 2 1 0.000035846 -0.000101627 0.000046171 3 1 0.000050259 0.000091685 -0.000064786 4 6 -0.000044469 0.000003156 0.000026621 5 1 0.000039916 0.000021042 -0.000051989 6 1 0.000030086 0.000003331 0.000069526 7 1 -0.000101078 -0.000048580 -0.000029814 8 6 0.000196416 0.000025168 0.000030257 9 1 0.000044902 -0.000069811 -0.000018288 10 1 0.000048736 0.000014029 0.000025554 11 1 0.000043394 0.000014186 -0.000077338 12 6 -0.000037447 0.000030507 0.000054329 13 1 -0.000083105 -0.000005770 -0.000042950 14 1 0.000036812 0.000044441 0.000036635 15 1 0.000036633 -0.000070257 -0.000018780 16 7 -0.000295579 -0.000297814 -0.000486552 17 6 0.000466508 0.000092432 0.000072899 18 7 -0.000274016 -0.000016353 -0.000040926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486552 RMS 0.000148561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577316 RMS 0.000090780 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= -1.71D-05 DEPred=-1.75D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 8.4853D-01 9.6888D-02 Trust test= 9.78D-01 RLast= 3.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00252 0.04683 Eigenvalues --- 0.04801 0.04911 0.05044 0.05157 0.05328 Eigenvalues --- 0.05557 0.05817 0.05822 0.05856 0.05872 Eigenvalues --- 0.05896 0.05911 0.14265 0.14516 0.15654 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16610 Eigenvalues --- 0.23648 0.25421 0.28164 0.28519 0.28728 Eigenvalues --- 0.33554 0.37094 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.37625 1.36314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39176977D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97709 0.02291 Iteration 1 RMS(Cart)= 0.00381059 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000819 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 2.06690 -0.00011 -0.00001 -0.00024 -0.00025 2.06665 R2 2.06685 -0.00011 -0.00001 -0.00024 -0.00025 2.06660 R3 2.88191 0.00058 -0.00003 0.00217 0.00214 2.88404 R4 2.75840 0.00020 0.00001 0.00054 0.00055 2.75895 R5 2.06089 -0.00007 0.00002 -0.00027 -0.00025 2.06064 R6 2.05949 -0.00007 0.00001 -0.00024 -0.00023 2.05926 R7 2.05942 -0.00010 0.00001 -0.00032 -0.00031 2.05911 R8 2.86120 -0.00001 0.00007 -0.00046 -0.00039 2.86081 R9 2.06074 -0.00008 0.00002 -0.00029 -0.00028 2.06046 R10 2.05934 -0.00005 0.00001 -0.00018 -0.00017 2.05916 R11 2.06074 -0.00008 0.00002 -0.00031 -0.00029 2.06045 R12 2.85777 -0.00033 0.00007 -0.00157 -0.00150 2.85627 R13 2.05946 -0.00008 0.00001 -0.00028 -0.00027 2.05920 R14 2.05943 -0.00007 0.00001 -0.00025 -0.00023 2.05920 R15 2.06097 -0.00008 0.00002 -0.00029 -0.00027 2.06070 R16 2.86117 -0.00004 0.00007 -0.00055 -0.00048 2.86069 R17 2.19156 -0.00027 0.00001 -0.00024 -0.00023 2.19133 A1 1.89779 -0.00005 0.00012 -0.00115 -0.00103 1.89676 A2 1.88096 0.00004 0.00001 0.00004 0.00005 1.88102 A3 1.92580 -0.00004 -0.00012 0.00037 0.00025 1.92605 A4 1.88105 0.00006 0.00002 0.00025 0.00028 1.88132 A5 1.92607 -0.00002 -0.00011 0.00077 0.00067 1.92674 A6 1.95051 0.00001 0.00007 -0.00034 -0.00027 1.95024 A7 1.92146 -0.00002 0.00001 -0.00024 -0.00024 1.92122 A8 1.92497 -0.00003 0.00001 -0.00015 -0.00014 1.92483 A9 1.90000 0.00001 -0.00001 0.00014 0.00013 1.90013 A10 1.92453 -0.00005 0.00000 -0.00034 -0.00034 1.92419 A11 1.88998 0.00002 -0.00004 0.00028 0.00025 1.89023 A12 1.90228 0.00007 0.00002 0.00033 0.00035 1.90264 A13 1.91937 0.00002 0.00001 0.00001 0.00002 1.91939 A14 1.92574 0.00003 -0.00002 0.00042 0.00040 1.92615 A15 1.90290 -0.00002 -0.00001 -0.00004 -0.00004 1.90286 A16 1.91928 0.00002 0.00001 -0.00001 0.00000 1.91928 A17 1.89292 -0.00005 0.00001 -0.00040 -0.00039 1.89253 A18 1.90315 -0.00001 -0.00001 0.00000 -0.00001 1.90314 A19 1.92466 -0.00004 0.00000 -0.00032 -0.00032 1.92434 A20 1.92481 -0.00002 0.00001 -0.00015 -0.00013 1.92468 A21 1.90259 0.00004 0.00002 0.00016 0.00018 1.90277 A22 1.92187 -0.00002 0.00000 -0.00019 -0.00018 1.92168 A23 1.88990 0.00002 -0.00003 0.00032 0.00028 1.89018 A24 1.89937 0.00002 -0.00001 0.00020 0.00019 1.89956 A25 1.92178 0.00005 0.00006 0.00036 0.00042 1.92220 A26 1.88443 -0.00001 -0.00005 -0.00007 -0.00011 1.88431 A27 1.92147 -0.00001 0.00005 -0.00015 -0.00010 1.92137 A28 1.91150 -0.00004 -0.00004 -0.00030 -0.00034 1.91116 A29 1.91326 0.00003 0.00002 0.00037 0.00039 1.91365 A30 1.91116 -0.00001 -0.00004 -0.00024 -0.00028 1.91089 A31 3.12535 -0.00008 -0.00006 -0.00127 -0.00132 3.12403 A32 3.13241 -0.00005 -0.00003 -0.00070 -0.00073 3.13168 D1 -3.11188 0.00004 0.00004 0.00652 0.00657 -3.10531 D2 -1.02573 0.00001 0.00000 0.00633 0.00633 -1.01940 D3 1.05983 -0.00002 -0.00005 0.00592 0.00587 1.06570 D4 -1.06652 0.00003 0.00020 0.00533 0.00554 -1.06098 D5 1.01963 0.00000 0.00016 0.00514 0.00530 1.02493 D6 3.10520 -0.00002 0.00011 0.00473 0.00484 3.11003 D7 1.05259 0.00006 0.00013 0.00625 0.00638 1.05898 D8 3.13874 0.00003 0.00009 0.00606 0.00614 -3.13830 D9 -1.05888 0.00000 0.00004 0.00564 0.00568 -1.05319 D10 1.03946 -0.00002 -0.00018 -0.00426 -0.00444 1.03501 D11 -1.03015 -0.00001 -0.00014 -0.00421 -0.00435 -1.03450 D12 -3.12734 0.00001 -0.00007 -0.00397 -0.00404 -3.13139 D13 3.12835 -0.00003 -0.00020 -0.00430 -0.00451 3.12384 D14 1.05874 -0.00002 -0.00016 -0.00426 -0.00441 1.05432 D15 -1.03845 0.00000 -0.00009 -0.00401 -0.00411 -1.04256 D16 -1.06093 -0.00003 -0.00021 -0.00436 -0.00457 -1.06549 D17 -3.13054 -0.00002 -0.00016 -0.00431 -0.00447 -3.13501 D18 1.05546 0.00000 -0.00010 -0.00407 -0.00416 1.05129 D19 1.05253 -0.00001 -0.00005 -0.00096 -0.00101 1.05152 D20 -3.13802 0.00001 -0.00004 -0.00073 -0.00077 -3.13878 D21 -1.03955 0.00002 -0.00006 -0.00060 -0.00066 -1.04021 D22 -3.14088 -0.00002 -0.00004 -0.00120 -0.00124 3.14107 D23 -1.04824 0.00000 -0.00002 -0.00097 -0.00100 -1.04923 D24 1.05023 0.00001 -0.00005 -0.00084 -0.00089 1.04934 D25 -1.05106 -0.00003 -0.00003 -0.00144 -0.00147 -1.05253 D26 1.04157 -0.00001 -0.00001 -0.00122 -0.00123 1.04035 D27 3.14004 0.00000 -0.00004 -0.00109 -0.00112 3.13892 D28 1.06281 0.00004 0.00017 0.00268 0.00286 1.06567 D29 -1.05376 -0.00002 0.00006 0.00209 0.00214 -1.05162 D30 3.13203 0.00002 0.00012 0.00237 0.00249 3.13452 D31 -3.12617 0.00004 0.00017 0.00257 0.00274 -3.12343 D32 1.04044 -0.00003 0.00005 0.00198 0.00203 1.04247 D33 -1.05695 0.00001 0.00012 0.00226 0.00238 -1.05457 D34 -1.03719 0.00003 0.00015 0.00265 0.00280 -1.03440 D35 3.12942 -0.00003 0.00003 0.00205 0.00208 3.13151 D36 1.03203 0.00001 0.00010 0.00233 0.00243 1.03446 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.016264 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-2.084850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333276 1.383912 1.235421 2 1 0 -0.069115 2.400720 1.221320 3 1 0 -0.066451 0.861189 2.108883 4 6 0 0.311136 -0.769251 -0.019561 5 1 0 -0.055869 -1.271067 0.876296 6 1 0 -0.082311 -1.258582 -0.910197 7 1 0 1.400624 -0.775035 -0.036280 8 6 0 -1.685362 0.685538 0.021352 9 1 0 -2.026531 1.721132 0.024275 10 1 0 -2.056260 0.173966 -0.866395 11 1 0 -2.028995 0.170391 0.918786 12 6 0 0.313734 1.374453 -1.256020 13 1 0 1.403267 1.361242 -1.268207 14 1 0 -0.079695 0.849172 -2.125906 15 1 0 -0.051591 2.401810 -1.241622 16 7 0 -0.174382 0.664633 -0.011221 17 6 0 1.792059 1.415716 1.285059 18 7 0 2.951421 1.429339 1.304308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093625 0.000000 3 H 1.093598 1.777057 0.000000 4 C 2.492304 3.425360 2.707615 0.000000 5 H 2.707271 3.687985 2.462905 1.090446 0.000000 6 H 3.429164 4.234859 3.688974 1.089715 1.786732 7 H 2.723510 3.718482 3.071036 1.089632 1.788915 8 C 2.456948 2.644622 2.647548 2.470646 2.685978 9 H 2.673815 2.392955 2.987810 3.415936 3.682757 10 H 3.404626 3.642214 3.644707 2.685396 3.021035 11 H 2.674550 2.984463 2.396897 2.690657 2.443938 12 C 2.491536 2.708691 3.424990 2.474733 3.417916 13 H 2.722783 3.073461 3.716834 2.700160 3.695540 14 H 3.428558 3.689354 4.234827 2.684908 3.675486 15 H 2.705546 2.463004 3.687766 3.417694 4.239766 16 N 1.526170 2.131721 2.131929 1.513876 2.132760 17 C 1.459973 2.106719 2.107189 2.944358 3.286446 18 N 2.619445 3.173974 3.174538 3.682055 4.064380 6 7 8 9 10 6 H 0.000000 7 H 1.787917 0.000000 8 C 2.686477 3.414661 0.000000 9 H 3.678577 4.240273 1.090349 0.000000 10 H 2.439382 3.679639 1.089663 1.785469 0.000000 11 H 3.029311 3.683513 1.090343 1.790238 1.785392 12 C 2.685018 2.699888 2.470358 2.690015 2.685115 13 H 3.032918 2.466035 3.414552 3.682872 3.679592 14 H 2.433225 3.032480 2.686198 3.028822 2.439073 15 H 3.675494 3.695148 2.685126 2.442581 3.020393 16 N 2.124945 2.133991 1.511476 2.132582 2.124509 17 C 3.935008 2.588155 3.771283 4.032926 4.580421 18 N 4.618711 3.010218 4.868160 5.148169 5.600427 11 12 13 14 15 11 H 0.000000 12 C 3.415835 0.000000 13 H 4.240458 1.089681 0.000000 14 H 3.678405 1.089682 1.788026 0.000000 15 H 3.681945 1.090473 1.788882 1.787018 0.000000 16 N 2.132786 1.513812 2.134070 2.124833 2.132311 17 C 4.035523 2.940107 2.583272 3.931809 3.279565 18 N 5.151517 3.676369 3.003207 4.614177 4.055311 16 17 18 16 N 0.000000 17 C 2.472116 0.000000 18 N 3.476498 1.159602 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): 4.4769638 1.7563396 1.7396048 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 315.9126868632 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= 0.001159 0.001067 0.000399 Rot= 1.000000 0.000331 -0.000168 -0.000432 Ang= 0.07 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) = -306.393768640 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000052515 0.000101658 0.000162705 2 1 0.000056360 -0.000013168 -0.000077786 3 1 0.000047482 -0.000043681 -0.000048510 4 6 0.000064822 0.000029549 0.000080855 5 1 -0.000011412 -0.000010387 0.000013949 6 1 0.000001172 0.000003062 -0.000031659 7 1 0.000031614 -0.000006823 0.000011606 8 6 0.000009441 0.000005111 0.000027458 9 1 -0.000040592 0.000001358 -0.000007256 10 1 -0.000037363 -0.000013213 -0.000003700 11 1 -0.000037000 -0.000001591 0.000016931 12 6 0.000051220 0.000035642 -0.000006277 13 1 0.000000302 0.000012001 -0.000024705 14 1 -0.000017123 -0.000032572 -0.000011246 15 1 -0.000010966 0.000019478 -0.000005617 16 7 0.000010883 -0.000036639 -0.000111647 17 6 -0.000093022 -0.000054987 0.000015944 18 7 0.000026698 0.000005202 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162705 RMS 0.000044893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106891 RMS 0.000030535 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= -1.13D-06 DEPred=-2.08D-06 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 8.4853D-01 7.0923D-02 Trust test= 5.44D-01 RLast= 2.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00231 0.00361 0.04514 Eigenvalues --- 0.04812 0.04900 0.05044 0.05228 0.05479 Eigenvalues --- 0.05763 0.05816 0.05837 0.05875 0.05886 Eigenvalues --- 0.05907 0.05974 0.14202 0.14495 0.15067 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.16345 0.16658 Eigenvalues --- 0.21557 0.25387 0.28215 0.28564 0.29306 Eigenvalues --- 0.33753 0.36725 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37269 0.37898 1.35982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.29299333D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68951 0.32432 -0.01383 Iteration 1 RMS(Cart)= 0.00279215 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06665 -0.00004 0.00008 -0.00019 -0.00011 2.06654 R2 2.06660 -0.00003 0.00008 -0.00019 -0.00011 2.06649 R3 2.88404 0.00003 -0.00064 0.00105 0.00041 2.88445 R4 2.75895 -0.00006 -0.00018 0.00014 -0.00004 2.75891 R5 2.06064 0.00002 0.00007 -0.00007 0.00000 2.06064 R6 2.05926 0.00003 0.00006 -0.00004 0.00002 2.05928 R7 2.05911 0.00003 0.00009 -0.00009 0.00000 2.05911 R8 2.86081 0.00001 0.00008 -0.00008 0.00000 2.86081 R9 2.06046 0.00002 0.00008 -0.00008 -0.00001 2.06045 R10 2.05916 0.00002 0.00005 -0.00004 0.00001 2.05917 R11 2.06045 0.00003 0.00008 -0.00007 0.00001 2.06046 R12 2.85627 0.00011 0.00042 -0.00038 0.00004 2.85632 R13 2.05920 0.00000 0.00008 -0.00011 -0.00004 2.05916 R14 2.05920 0.00003 0.00006 -0.00004 0.00002 2.05922 R15 2.06070 0.00002 0.00008 -0.00007 0.00001 2.06070 R16 2.86069 0.00006 0.00011 0.00000 0.00011 2.86080 R17 2.19133 0.00003 0.00007 -0.00009 -0.00002 2.19131 A1 1.89676 0.00008 0.00025 0.00028 0.00053 1.89729 A2 1.88102 -0.00002 -0.00003 0.00007 0.00005 1.88106 A3 1.92605 0.00004 -0.00001 0.00013 0.00012 1.92617 A4 1.88132 -0.00004 -0.00010 -0.00005 -0.00015 1.88117 A5 1.92674 0.00000 -0.00014 -0.00014 -0.00029 1.92645 A6 1.95024 -0.00005 0.00004 -0.00027 -0.00023 1.95001 A7 1.92122 0.00001 0.00007 -0.00007 0.00000 1.92122 A8 1.92483 0.00000 0.00004 -0.00003 0.00000 1.92483 A9 1.90013 0.00000 -0.00004 0.00008 0.00005 1.90017 A10 1.92419 0.00000 0.00010 -0.00018 -0.00008 1.92411 A11 1.89023 -0.00003 -0.00005 -0.00006 -0.00011 1.89012 A12 1.90264 0.00002 -0.00012 0.00026 0.00014 1.90278 A13 1.91939 -0.00004 -0.00001 -0.00011 -0.00012 1.91927 A14 1.92615 -0.00004 -0.00012 0.00001 -0.00010 1.92604 A15 1.90286 0.00004 0.00002 0.00013 0.00014 1.90300 A16 1.91928 -0.00003 -0.00001 -0.00012 -0.00013 1.91915 A17 1.89253 0.00004 0.00011 -0.00001 0.00011 1.89264 A18 1.90314 0.00003 0.00001 0.00010 0.00011 1.90325 A19 1.92434 0.00000 0.00010 -0.00016 -0.00007 1.92428 A20 1.92468 -0.00001 0.00003 -0.00004 -0.00001 1.92466 A21 1.90277 0.00005 -0.00007 0.00034 0.00027 1.90304 A22 1.92168 0.00001 0.00005 -0.00010 -0.00004 1.92164 A23 1.89018 -0.00004 -0.00007 -0.00010 -0.00017 1.89001 A24 1.89956 0.00000 -0.00005 0.00008 0.00002 1.89959 A25 1.92220 -0.00005 -0.00017 -0.00017 -0.00033 1.92187 A26 1.88431 -0.00001 0.00006 -0.00021 -0.00015 1.88416 A27 1.92137 0.00004 0.00000 0.00018 0.00018 1.92155 A28 1.91116 0.00004 0.00013 -0.00004 0.00009 1.91124 A29 1.91365 0.00001 -0.00013 0.00031 0.00017 1.91383 A30 1.91089 -0.00002 0.00011 -0.00007 0.00004 1.91093 A31 3.12403 -0.00001 0.00044 -0.00082 -0.00038 3.12365 A32 3.13168 0.00000 0.00025 -0.00045 -0.00020 3.13148 D1 -3.10531 -0.00004 -0.00207 -0.00283 -0.00490 -3.11021 D2 -1.01940 -0.00004 -0.00197 -0.00311 -0.00507 -1.02448 D3 1.06570 -0.00004 -0.00179 -0.00322 -0.00501 1.06069 D4 -1.06098 0.00002 -0.00184 -0.00249 -0.00433 -1.06531 D5 1.02493 0.00002 -0.00174 -0.00277 -0.00451 1.02042 D6 3.11003 0.00002 -0.00157 -0.00288 -0.00445 3.10559 D7 1.05898 -0.00004 -0.00206 -0.00287 -0.00493 1.05405 D8 -3.13830 -0.00004 -0.00196 -0.00315 -0.00511 3.13978 D9 -1.05319 -0.00004 -0.00179 -0.00326 -0.00505 -1.05824 D10 1.03501 0.00000 0.00149 -0.00028 0.00121 1.03623 D11 -1.03450 0.00002 0.00143 0.00011 0.00154 -1.03296 D12 -3.13139 0.00001 0.00130 0.00004 0.00134 -3.13005 D13 3.12384 0.00000 0.00152 -0.00035 0.00117 3.12501 D14 1.05432 0.00002 0.00147 0.00004 0.00150 1.05583 D15 -1.04256 0.00001 0.00133 -0.00004 0.00129 -1.04127 D16 -1.06549 -0.00001 0.00154 -0.00044 0.00110 -1.06440 D17 -3.13501 0.00001 0.00149 -0.00006 0.00143 -3.13358 D18 1.05129 0.00001 0.00135 -0.00013 0.00122 1.05251 D19 1.05152 0.00003 0.00035 0.00076 0.00111 1.05263 D20 -3.13878 -0.00002 0.00026 0.00041 0.00067 -3.13812 D21 -1.04021 0.00000 0.00024 0.00071 0.00096 -1.03925 D22 3.14107 0.00003 0.00041 0.00070 0.00111 -3.14101 D23 -1.04923 -0.00002 0.00032 0.00034 0.00067 -1.04857 D24 1.04934 0.00000 0.00031 0.00065 0.00096 1.05030 D25 -1.05253 0.00003 0.00047 0.00061 0.00108 -1.05145 D26 1.04035 -0.00002 0.00039 0.00025 0.00064 1.04099 D27 3.13892 0.00000 0.00037 0.00056 0.00093 3.13985 D28 1.06567 -0.00001 -0.00099 0.00140 0.00041 1.06608 D29 -1.05162 0.00003 -0.00070 0.00130 0.00060 -1.05102 D30 3.13452 -0.00001 -0.00085 0.00121 0.00036 3.13488 D31 -3.12343 -0.00001 -0.00095 0.00134 0.00039 -3.12304 D32 1.04247 0.00003 -0.00066 0.00124 0.00057 1.04305 D33 -1.05457 -0.00001 -0.00081 0.00115 0.00034 -1.05424 D34 -1.03440 -0.00002 -0.00096 0.00121 0.00025 -1.03415 D35 3.13151 0.00002 -0.00067 0.00110 0.00044 3.13194 D36 1.03446 -0.00002 -0.00081 0.00101 0.00020 1.03466 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014159 0.001800 NO RMS Displacement 0.002792 0.001200 NO Predicted change in Energy=-6.579980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333231 1.385096 1.234948 2 1 0 -0.065891 2.403091 1.218393 3 1 0 -0.069385 0.864692 2.108396 4 6 0 0.312606 -0.768202 -0.019606 5 1 0 -0.054624 -1.270473 0.875903 6 1 0 -0.079684 -1.257807 -0.910615 7 1 0 1.402113 -0.773032 -0.035522 8 6 0 -1.685377 0.684689 0.021881 9 1 0 -2.027680 1.719907 0.023858 10 1 0 -2.056454 0.171787 -0.865030 11 1 0 -2.028070 0.170217 0.920065 12 6 0 0.312391 1.375273 -1.256860 13 1 0 1.401900 1.362879 -1.270116 14 1 0 -0.081434 0.849566 -2.126323 15 1 0 -0.053682 2.402366 -1.242344 16 7 0 -0.174377 0.665188 -0.011615 17 6 0 1.792004 1.412197 1.287052 18 7 0 2.951369 1.421846 1.307824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093566 0.000000 3 H 1.093541 1.777299 0.000000 4 C 2.492193 3.425347 2.709364 0.000000 5 H 2.707654 3.689512 2.465398 1.090445 0.000000 6 H 3.429122 4.234979 3.690466 1.089725 1.786739 7 H 2.722888 3.716867 3.073082 1.089634 1.788918 8 C 2.457006 2.647127 2.645256 2.470738 2.685399 9 H 2.674460 2.396303 2.985232 3.416067 3.682567 10 H 3.404794 3.644408 3.642777 2.685287 3.019650 11 H 2.674102 2.987453 2.393924 2.691166 2.443772 12 C 2.491915 2.706730 3.425113 2.474931 3.418092 13 H 2.723581 3.070688 3.718496 2.700341 3.696133 14 H 3.428831 3.687927 4.234763 2.685274 3.675411 15 H 2.705830 2.460767 3.686753 3.417858 4.239896 16 N 1.526386 2.131900 2.131965 1.513877 2.132794 17 C 1.459955 2.106742 2.106926 2.941107 3.282650 18 N 2.619410 3.174066 3.174317 3.677153 4.058464 6 7 8 9 10 6 H 0.000000 7 H 1.787881 0.000000 8 C 2.687209 3.414797 0.000000 9 H 3.678955 4.240489 1.090345 0.000000 10 H 2.439967 3.680007 1.089668 1.785392 0.000000 11 H 3.030982 3.683615 1.090347 1.790175 1.785321 12 C 2.684533 2.700810 2.470457 2.689785 2.685765 13 H 3.031885 2.467050 3.414743 3.682914 3.680082 14 H 2.432893 3.034005 2.686000 3.027977 2.439457 15 H 3.675267 3.695796 2.685350 2.442475 3.021414 16 N 2.124871 2.134097 1.511497 2.132703 2.124612 17 C 3.932159 2.583881 3.771220 4.034888 4.580469 18 N 4.614032 3.003708 4.867901 5.150566 5.600199 11 12 13 14 15 11 H 0.000000 12 C 3.415980 0.000000 13 H 4.240758 1.089660 0.000000 14 H 3.678504 1.089693 1.787976 0.000000 15 H 3.681944 1.090477 1.788861 1.787002 0.000000 16 N 2.132886 1.513869 2.134302 2.124764 2.132381 17 C 4.033628 2.943146 2.587222 3.934139 3.284027 18 N 5.148955 3.680215 3.008339 4.617224 4.061417 16 17 18 16 N 0.000000 17 C 2.472086 0.000000 18 N 3.476167 1.159591 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): 4.4763850 1.7564895 1.7397662 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 315.9100918434 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= -0.000919 -0.000841 -0.000275 Rot= 1.000000 -0.000275 0.000166 0.000345 Ang= -0.05 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) = -306.393769095 A.U. after 8 cycles NFock= 8 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 -0.000005593 0.000034069 0.000057113 2 1 0.000012695 0.000002635 -0.000049702 3 1 0.000017927 -0.000038726 -0.000021847 4 6 0.000021586 -0.000009830 0.000008596 5 1 -0.000009451 -0.000003130 0.000021377 6 1 -0.000009169 -0.000005121 -0.000020016 7 1 0.000014362 0.000002445 0.000004470 8 6 -0.000008994 0.000003774 0.000000875 9 1 -0.000019893 0.000016338 0.000002286 10 1 -0.000022154 -0.000009340 -0.000013995 11 1 -0.000020531 -0.000008134 0.000011238 12 6 0.000025033 0.000011398 0.000024426 13 1 0.000026720 -0.000002188 0.000009877 14 1 -0.000004799 -0.000025888 -0.000013990 15 1 -0.000014805 0.000012264 0.000000875 16 7 0.000039630 -0.000007809 0.000005821 17 6 -0.000097399 0.000015325 -0.000037817 18 7 0.000054835 0.000011918 0.000010411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097399 RMS 0.000024714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072335 RMS 0.000018818 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= -4.55D-07 DEPred=-6.58D-07 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.54D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00252 0.00517 0.04407 Eigenvalues --- 0.04798 0.05028 0.05044 0.05279 0.05616 Eigenvalues --- 0.05779 0.05794 0.05827 0.05836 0.05874 Eigenvalues --- 0.05906 0.05932 0.13493 0.14619 0.14960 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16110 0.16163 0.16885 Eigenvalues --- 0.21690 0.25396 0.28318 0.28669 0.30225 Eigenvalues --- 0.33473 0.36542 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37253 Eigenvalues --- 0.37277 0.38051 1.36633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.04176274D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63925 0.24270 0.11006 0.00800 Iteration 1 RMS(Cart)= 0.00096495 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 -0.00001 0.00007 -0.00010 -0.00003 2.06651 R2 2.06649 0.00000 0.00007 -0.00009 -0.00003 2.06647 R3 2.88445 -0.00003 -0.00041 0.00036 -0.00005 2.88440 R4 2.75891 -0.00004 -0.00005 -0.00003 -0.00008 2.75883 R5 2.06064 0.00002 0.00004 0.00000 0.00004 2.06068 R6 2.05928 0.00003 0.00003 0.00003 0.00005 2.05933 R7 2.05911 0.00001 0.00004 -0.00001 0.00003 2.05914 R8 2.86081 0.00002 0.00007 -0.00001 0.00006 2.86087 R9 2.06045 0.00002 0.00004 0.00000 0.00005 2.06050 R10 2.05917 0.00002 0.00002 0.00002 0.00004 2.05921 R11 2.06046 0.00002 0.00004 0.00000 0.00004 2.06050 R12 2.85632 0.00007 0.00019 0.00002 0.00021 2.85652 R13 2.05916 0.00003 0.00005 -0.00001 0.00004 2.05920 R14 2.05922 0.00002 0.00002 0.00002 0.00005 2.05927 R15 2.06070 0.00002 0.00004 0.00000 0.00004 2.06074 R16 2.86080 -0.00001 0.00004 -0.00002 0.00002 2.86082 R17 2.19131 0.00006 0.00004 -0.00001 0.00003 2.19134 A1 1.89729 0.00005 -0.00003 0.00051 0.00049 1.89777 A2 1.88106 -0.00004 -0.00002 -0.00014 -0.00016 1.88090 A3 1.92617 0.00000 -0.00011 -0.00001 -0.00012 1.92604 A4 1.88117 -0.00003 0.00003 -0.00010 -0.00007 1.88110 A5 1.92645 0.00002 -0.00001 0.00002 0.00001 1.92646 A6 1.95001 -0.00002 0.00014 -0.00027 -0.00012 1.94988 A7 1.92122 0.00001 0.00003 0.00000 0.00003 1.92125 A8 1.92483 0.00000 0.00002 0.00002 0.00004 1.92487 A9 1.90017 -0.00001 -0.00004 0.00001 -0.00003 1.90015 A10 1.92411 0.00001 0.00007 -0.00005 0.00002 1.92413 A11 1.89012 -0.00001 0.00000 -0.00009 -0.00009 1.89002 A12 1.90278 0.00000 -0.00008 0.00012 0.00004 1.90281 A13 1.91927 -0.00001 0.00005 -0.00011 -0.00007 1.91921 A14 1.92604 -0.00002 -0.00002 -0.00009 -0.00011 1.92594 A15 1.90300 0.00001 -0.00005 0.00010 0.00005 1.90305 A16 1.91915 -0.00002 0.00005 -0.00012 -0.00007 1.91909 A17 1.89264 0.00002 0.00001 0.00011 0.00012 1.89277 A18 1.90325 0.00002 -0.00004 0.00011 0.00007 1.90332 A19 1.92428 0.00001 0.00006 -0.00004 0.00002 1.92430 A20 1.92466 0.00001 0.00002 0.00002 0.00004 1.92471 A21 1.90304 -0.00001 -0.00011 0.00011 0.00000 1.90304 A22 1.92164 0.00001 0.00004 0.00000 0.00004 1.92168 A23 1.89001 -0.00001 0.00002 -0.00010 -0.00008 1.88993 A24 1.89959 -0.00001 -0.00003 0.00001 -0.00003 1.89956 A25 1.92187 0.00002 0.00009 -0.00008 0.00001 1.92187 A26 1.88416 0.00000 0.00005 -0.00010 -0.00005 1.88411 A27 1.92155 -0.00002 -0.00004 -0.00013 -0.00016 1.92139 A28 1.91124 0.00000 0.00000 0.00010 0.00009 1.91133 A29 1.91383 0.00000 -0.00010 0.00012 0.00002 1.91384 A30 1.91093 0.00002 0.00000 0.00009 0.00010 1.91102 A31 3.12365 0.00002 0.00027 -0.00011 0.00016 3.12381 A32 3.13148 0.00001 0.00015 -0.00006 0.00009 3.13156 D1 -3.11021 -0.00001 0.00101 0.00020 0.00121 -3.10900 D2 -1.02448 -0.00001 0.00108 0.00021 0.00129 -1.02319 D3 1.06069 -0.00001 0.00110 0.00019 0.00129 1.06198 D4 -1.06531 0.00001 0.00098 0.00068 0.00166 -1.06365 D5 1.02042 0.00002 0.00106 0.00068 0.00174 1.02216 D6 3.10559 0.00002 0.00107 0.00066 0.00174 3.10732 D7 1.05405 0.00002 0.00107 0.00047 0.00154 1.05559 D8 3.13978 0.00002 0.00115 0.00048 0.00163 3.14141 D9 -1.05824 0.00002 0.00116 0.00046 0.00162 -1.05662 D10 1.03623 0.00001 0.00002 0.00054 0.00056 1.03679 D11 -1.03296 0.00001 -0.00009 0.00066 0.00057 -1.03239 D12 -3.13005 -0.00001 -0.00003 0.00041 0.00038 -3.12967 D13 3.12501 0.00001 0.00004 0.00049 0.00053 3.12554 D14 1.05583 0.00000 -0.00008 0.00061 0.00053 1.05635 D15 -1.04127 -0.00001 -0.00002 0.00036 0.00034 -1.04093 D16 -1.06440 0.00001 0.00007 0.00045 0.00052 -1.06388 D17 -3.13358 0.00000 -0.00004 0.00056 0.00052 -3.13306 D18 1.05251 -0.00001 0.00002 0.00031 0.00033 1.05284 D19 1.05263 -0.00002 -0.00030 -0.00016 -0.00046 1.05217 D20 -3.13812 0.00000 -0.00016 -0.00026 -0.00042 -3.13854 D21 -1.03925 0.00001 -0.00029 0.00000 -0.00028 -1.03954 D22 -3.14101 -0.00001 -0.00027 -0.00016 -0.00043 -3.14144 D23 -1.04857 0.00000 -0.00013 -0.00027 -0.00040 -1.04896 D24 1.05030 0.00001 -0.00026 0.00000 -0.00026 1.05004 D25 -1.05145 -0.00001 -0.00023 -0.00017 -0.00040 -1.05185 D26 1.04099 0.00000 -0.00009 -0.00028 -0.00037 1.04062 D27 3.13985 0.00001 -0.00022 -0.00001 -0.00023 3.13962 D28 1.06608 0.00000 -0.00043 -0.00045 -0.00087 1.06520 D29 -1.05102 0.00000 -0.00045 -0.00034 -0.00079 -1.05181 D30 3.13488 -0.00001 -0.00038 -0.00059 -0.00097 3.13391 D31 -3.12304 0.00000 -0.00040 -0.00049 -0.00089 -3.12394 D32 1.04305 0.00000 -0.00043 -0.00038 -0.00081 1.04224 D33 -1.05424 -0.00001 -0.00036 -0.00063 -0.00100 -1.05523 D34 -1.03415 0.00000 -0.00037 -0.00054 -0.00091 -1.03506 D35 3.13194 0.00000 -0.00039 -0.00044 -0.00083 3.13112 D36 1.03466 -0.00001 -0.00033 -0.00069 -0.00101 1.03365 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004040 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-1.431785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333267 1.384729 1.235093 2 1 0 -0.066677 2.402392 1.219009 3 1 0 -0.068214 0.863341 2.108459 4 6 0 0.312217 -0.768556 -0.019497 5 1 0 -0.055731 -1.270900 0.875701 6 1 0 -0.079731 -1.257807 -0.910885 7 1 0 1.401745 -0.773713 -0.034780 8 6 0 -1.685505 0.685032 0.021846 9 1 0 -2.027492 1.720379 0.024256 10 1 0 -2.056817 0.172655 -0.865294 11 1 0 -2.028554 0.170335 0.919793 12 6 0 0.312885 1.375084 -1.256563 13 1 0 1.402429 1.363117 -1.269124 14 1 0 -0.080212 0.849005 -2.126162 15 1 0 -0.053652 2.402038 -1.242429 16 7 0 -0.174399 0.664992 -0.011512 17 6 0 1.792008 1.413171 1.286131 18 7 0 2.951388 1.423984 1.306251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093551 0.000000 3 H 1.093526 1.777584 0.000000 4 C 2.492203 3.425255 2.708507 0.000000 5 H 2.707923 3.689317 2.464718 1.090466 0.000000 6 H 3.429108 4.234817 3.689964 1.089752 1.786795 7 H 2.722700 3.716974 3.071514 1.089648 1.788969 8 C 2.457028 2.646343 2.646011 2.470935 2.685313 9 H 2.674317 2.395281 2.986166 3.416277 3.682466 10 H 3.404887 3.643722 3.643460 2.685809 3.019812 11 H 2.674390 2.986732 2.395018 2.691280 2.443590 12 C 2.491759 2.707007 3.424981 2.474980 3.418138 13 H 2.722991 3.070696 3.717611 2.700770 3.696560 14 H 3.428703 3.688274 4.234662 2.684873 3.675021 15 H 2.706057 2.461473 3.687310 3.417907 4.239924 16 N 1.526358 2.131747 2.131876 1.513908 2.132817 17 C 1.459911 2.106603 2.106884 2.941833 3.284331 18 N 2.619383 3.173896 3.174249 3.678324 4.060855 6 7 8 9 10 6 H 0.000000 7 H 1.787925 0.000000 8 C 2.687587 3.415005 0.000000 9 H 3.679382 4.240713 1.090369 0.000000 10 H 2.440731 3.680628 1.089689 1.785388 0.000000 11 H 3.031316 3.683665 1.090368 1.790146 1.785313 12 C 2.684354 2.701056 2.470641 2.690185 2.685967 13 H 3.032223 2.467721 3.414929 3.683046 3.680579 14 H 2.432192 3.033693 2.686595 3.029107 2.440124 15 H 3.674924 3.696214 2.685042 2.442375 3.020770 16 N 2.124850 2.134161 1.511608 2.132856 2.124815 17 C 3.932481 2.584487 3.771167 4.034264 4.580499 18 N 4.614691 3.004934 4.867908 5.149817 5.600318 11 12 13 14 15 11 H 0.000000 12 C 3.416180 0.000000 13 H 4.240958 1.089682 0.000000 14 H 3.678923 1.089719 1.788030 0.000000 15 H 3.681839 1.090497 1.788922 1.787065 0.000000 16 N 2.133050 1.513879 2.134327 2.124730 2.132385 17 C 4.034295 2.941862 2.585267 3.932841 3.282977 18 N 5.149836 3.678601 3.005917 4.615481 4.059880 16 17 18 16 N 0.000000 17 C 2.471924 0.000000 18 N 3.476077 1.159605 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): 4.4763120 1.7565605 1.7398486 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 315.9106006049 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= 0.000210 0.000234 0.000034 Rot= 1.000000 0.000089 -0.000083 -0.000094 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) = -306.393769234 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000004699 0.000015560 0.000020024 2 1 -0.000001867 0.000004575 -0.000013316 3 1 -0.000000988 -0.000005755 -0.000003448 4 6 -0.000005011 -0.000000142 -0.000001465 5 1 -0.000001415 0.000001709 0.000008731 6 1 0.000000961 -0.000006691 -0.000000869 7 1 0.000008673 0.000008207 0.000001762 8 6 0.000003809 -0.000005756 -0.000006985 9 1 -0.000000619 0.000004570 -0.000004122 10 1 0.000000307 -0.000009557 -0.000008305 11 1 0.000000884 -0.000004485 0.000006122 12 6 -0.000006433 -0.000006217 -0.000003910 13 1 0.000006002 -0.000005587 0.000004718 14 1 -0.000000594 -0.000006400 -0.000007081 15 1 -0.000004951 0.000001547 -0.000001251 16 7 0.000007602 0.000000233 0.000002209 17 6 -0.000021658 0.000005032 0.000002009 18 7 0.000019998 0.000009158 0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021658 RMS 0.000007383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022733 RMS 0.000005339 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= -1.39D-07 DEPred=-1.43D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.69D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00274 0.00523 0.04598 Eigenvalues --- 0.04762 0.05027 0.05044 0.05315 0.05469 Eigenvalues --- 0.05775 0.05796 0.05827 0.05837 0.05873 Eigenvalues --- 0.05907 0.05932 0.13195 0.14500 0.14988 Eigenvalues --- 0.15902 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16102 0.16181 0.16595 Eigenvalues --- 0.21664 0.25796 0.28392 0.28664 0.31097 Eigenvalues --- 0.33218 0.36668 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37253 Eigenvalues --- 0.37280 0.37602 1.36253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.92465676D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93110 0.04796 0.01525 -0.00255 0.00824 Iteration 1 RMS(Cart)= 0.00014752 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R2 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R3 2.88440 0.00002 -0.00003 0.00007 0.00004 2.88444 R4 2.75883 0.00000 0.00001 0.00000 0.00001 2.75884 R5 2.06068 0.00001 0.00000 0.00001 0.00001 2.06070 R6 2.05933 0.00001 0.00000 0.00002 0.00002 2.05935 R7 2.05914 0.00001 0.00000 0.00001 0.00002 2.05915 R8 2.86087 0.00000 0.00002 -0.00003 -0.00001 2.86086 R9 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R10 2.05921 0.00001 0.00000 0.00002 0.00002 2.05924 R11 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R12 2.85652 0.00000 0.00002 -0.00001 0.00001 2.85653 R13 2.05920 0.00001 0.00000 0.00001 0.00002 2.05922 R14 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R15 2.06074 0.00001 0.00000 0.00001 0.00001 2.06076 R16 2.86082 0.00000 0.00002 -0.00003 -0.00001 2.86081 R17 2.19134 0.00002 0.00000 0.00001 0.00002 2.19135 A1 1.89777 0.00001 0.00000 0.00012 0.00012 1.89790 A2 1.88090 -0.00001 0.00001 -0.00008 -0.00006 1.88084 A3 1.92604 0.00000 -0.00004 0.00002 -0.00001 1.92603 A4 1.88110 -0.00001 0.00001 -0.00008 -0.00007 1.88103 A5 1.92646 0.00000 -0.00004 0.00002 -0.00001 1.92645 A6 1.94988 0.00002 0.00004 0.00000 0.00004 1.94992 A7 1.92125 0.00000 0.00000 0.00001 0.00001 1.92125 A8 1.92487 0.00001 0.00000 0.00003 0.00003 1.92490 A9 1.90015 0.00000 0.00000 -0.00002 -0.00002 1.90013 A10 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A11 1.89002 0.00000 -0.00001 0.00002 0.00002 1.89004 A12 1.90281 -0.00001 0.00000 -0.00005 -0.00005 1.90276 A13 1.91921 0.00000 0.00001 0.00000 0.00001 1.91922 A14 1.92594 0.00000 0.00000 0.00000 0.00000 1.92593 A15 1.90305 0.00000 -0.00001 -0.00001 -0.00002 1.90303 A16 1.91909 0.00000 0.00001 0.00000 0.00001 1.91910 A17 1.89277 0.00000 0.00000 0.00002 0.00002 1.89279 A18 1.90332 0.00000 -0.00001 -0.00001 -0.00002 1.90330 A19 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A20 1.92471 0.00001 0.00000 0.00003 0.00003 1.92474 A21 1.90304 -0.00001 0.00000 -0.00006 -0.00006 1.90299 A22 1.92168 0.00000 0.00000 0.00001 0.00001 1.92169 A23 1.88993 0.00000 0.00000 0.00002 0.00002 1.88995 A24 1.89956 0.00000 0.00000 -0.00002 -0.00002 1.89954 A25 1.92187 0.00000 0.00002 0.00002 0.00004 1.92191 A26 1.88411 0.00000 -0.00001 -0.00001 -0.00002 1.88409 A27 1.92139 0.00000 0.00003 0.00001 0.00004 1.92143 A28 1.91133 0.00000 -0.00002 0.00000 -0.00002 1.91131 A29 1.91384 0.00000 0.00000 -0.00002 -0.00002 1.91382 A30 1.91102 0.00000 -0.00002 0.00000 -0.00002 1.91101 A31 3.12381 0.00001 -0.00002 0.00015 0.00014 3.12395 A32 3.13156 0.00000 -0.00001 0.00007 0.00007 3.13163 D1 -3.10900 0.00000 0.00000 -0.00007 -0.00007 -3.10907 D2 -1.02319 0.00000 -0.00002 -0.00006 -0.00008 -1.02327 D3 1.06198 0.00000 -0.00003 -0.00006 -0.00010 1.06188 D4 -1.06365 0.00000 0.00002 -0.00001 0.00001 -1.06365 D5 1.02216 0.00000 0.00000 -0.00001 -0.00001 1.02215 D6 3.10732 0.00000 -0.00001 -0.00001 -0.00002 3.10730 D7 1.05559 0.00000 0.00001 -0.00004 -0.00003 1.05556 D8 3.14141 0.00000 -0.00001 -0.00004 -0.00005 3.14136 D9 -1.05662 0.00000 -0.00002 -0.00004 -0.00006 -1.05668 D10 1.03679 0.00000 -0.00011 -0.00019 -0.00029 1.03650 D11 -1.03239 0.00000 -0.00010 -0.00018 -0.00028 -1.03267 D12 -3.12967 0.00000 -0.00006 -0.00017 -0.00023 -3.12991 D13 3.12554 0.00000 -0.00011 -0.00018 -0.00029 3.12525 D14 1.05635 0.00000 -0.00010 -0.00017 -0.00027 1.05608 D15 -1.04093 0.00000 -0.00006 -0.00016 -0.00022 -1.04115 D16 -1.06388 0.00000 -0.00011 -0.00018 -0.00029 -1.06417 D17 -3.13306 0.00000 -0.00010 -0.00018 -0.00028 -3.13334 D18 1.05284 0.00000 -0.00006 -0.00017 -0.00023 1.05261 D19 1.05217 0.00000 -0.00001 0.00008 0.00007 1.05224 D20 -3.13854 0.00000 0.00001 0.00009 0.00010 -3.13844 D21 -1.03954 0.00000 -0.00002 0.00007 0.00005 -1.03949 D22 -3.14144 0.00000 0.00000 0.00009 0.00009 -3.14135 D23 -1.04896 0.00000 0.00001 0.00010 0.00011 -1.04885 D24 1.05004 0.00000 -0.00001 0.00008 0.00006 1.05010 D25 -1.05185 0.00000 0.00000 0.00010 0.00010 -1.05175 D26 1.04062 0.00000 0.00002 0.00011 0.00012 1.04074 D27 3.13962 0.00000 -0.00001 0.00009 0.00008 3.13970 D28 1.06520 0.00000 0.00010 0.00008 0.00017 1.06538 D29 -1.05181 0.00000 0.00005 0.00006 0.00011 -1.05170 D30 3.13391 0.00000 0.00009 0.00007 0.00016 3.13407 D31 -3.12394 0.00000 0.00010 0.00007 0.00017 -3.12377 D32 1.04224 0.00000 0.00005 0.00005 0.00011 1.04234 D33 -1.05523 0.00000 0.00009 0.00006 0.00015 -1.05508 D34 -1.03506 0.00000 0.00010 0.00008 0.00018 -1.03488 D35 3.13112 0.00000 0.00005 0.00007 0.00012 3.13123 D36 1.03365 0.00000 0.00009 0.00008 0.00016 1.03381 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.074140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5264 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4599 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7343 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.7679 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3541 -DE/DX = 0.0 ! ! A4 A(3,1,16) 107.7792 -DE/DX = 0.0 ! ! A5 A(3,1,17) 110.3783 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.72 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.0793 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.2868 -DE/DX = 0.0 ! ! A9 A(5,4,16) 108.8704 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.2447 -DE/DX = 0.0 ! ! A11 A(6,4,16) 108.2903 -DE/DX = 0.0 ! ! A12 A(7,4,16) 109.0232 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9624 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3481 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.0369 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.9555 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.4476 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0521 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2543 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.2776 -DE/DX = 0.0 ! ! A21 A(13,12,16) 109.0362 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.1042 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.2849 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.8368 -DE/DX = 0.0 ! ! A25 A(1,16,4) 110.1152 -DE/DX = 0.0 ! ! A26 A(1,16,8) 107.9516 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.0876 -DE/DX = 0.0 ! ! A28 A(4,16,8) 109.5113 -DE/DX = 0.0 ! ! A29 A(4,16,12) 109.6551 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.4936 -DE/DX = 0.0 ! ! A31 L(1,17,18,7,-1) 178.9811 -DE/DX = 0.0 ! ! A32 L(1,17,18,7,-2) 179.4254 -DE/DX = 0.0 ! ! D1 D(2,1,16,4) -178.1326 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -58.6242 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 60.8467 -DE/DX = 0.0 ! ! D4 D(3,1,16,4) -60.9429 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 58.5655 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 178.0365 -DE/DX = 0.0 ! ! D7 D(17,1,16,4) 60.481 -DE/DX = 0.0 ! ! D8 D(17,1,16,8) 179.9894 -DE/DX = 0.0 ! ! D9 D(17,1,16,12) -60.5396 -DE/DX = 0.0 ! ! D10 D(5,4,16,1) 59.4037 -DE/DX = 0.0 ! ! D11 D(5,4,16,8) -59.1518 -DE/DX = 0.0 ! ! D12 D(5,4,16,12) -179.317 -DE/DX = 0.0 ! ! D13 D(6,4,16,1) 179.0802 -DE/DX = 0.0 ! ! D14 D(6,4,16,8) 60.5247 -DE/DX = 0.0 ! ! D15 D(6,4,16,12) -59.6406 -DE/DX = 0.0 ! ! D16 D(7,4,16,1) -60.9559 -DE/DX = 0.0 ! ! D17 D(7,4,16,8) -179.5114 -DE/DX = 0.0 ! ! D18 D(7,4,16,12) 60.3234 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) 60.2851 -DE/DX = 0.0 ! ! D20 D(9,8,16,4) -179.825 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -59.5611 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) -179.9911 -DE/DX = 0.0 ! ! D23 D(10,8,16,4) -60.1012 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 60.1626 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) -60.2667 -DE/DX = 0.0 ! ! D26 D(11,8,16,4) 59.6231 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) 179.887 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 61.0317 -DE/DX = 0.0 ! ! D29 D(13,12,16,4) -60.2641 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) 179.5598 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -178.9884 -DE/DX = 0.0 ! ! D32 D(14,12,16,4) 59.7158 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) -60.4603 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) -59.3044 -DE/DX = 0.0 ! ! D35 D(15,12,16,4) 179.3998 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) 59.2237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333267 1.384729 1.235093 2 1 0 -0.066677 2.402392 1.219009 3 1 0 -0.068214 0.863341 2.108459 4 6 0 0.312217 -0.768556 -0.019497 5 1 0 -0.055731 -1.270900 0.875701 6 1 0 -0.079731 -1.257807 -0.910885 7 1 0 1.401745 -0.773713 -0.034780 8 6 0 -1.685505 0.685032 0.021846 9 1 0 -2.027492 1.720379 0.024256 10 1 0 -2.056817 0.172655 -0.865294 11 1 0 -2.028554 0.170335 0.919793 12 6 0 0.312885 1.375084 -1.256563 13 1 0 1.402429 1.363117 -1.269124 14 1 0 -0.080212 0.849005 -2.126162 15 1 0 -0.053652 2.402038 -1.242429 16 7 0 -0.174399 0.664992 -0.011512 17 6 0 1.792008 1.413171 1.286131 18 7 0 2.951388 1.423984 1.306251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093551 0.000000 3 H 1.093526 1.777584 0.000000 4 C 2.492203 3.425255 2.708507 0.000000 5 H 2.707923 3.689317 2.464718 1.090466 0.000000 6 H 3.429108 4.234817 3.689964 1.089752 1.786795 7 H 2.722700 3.716974 3.071514 1.089648 1.788969 8 C 2.457028 2.646343 2.646011 2.470935 2.685313 9 H 2.674317 2.395281 2.986166 3.416277 3.682466 10 H 3.404887 3.643722 3.643460 2.685809 3.019812 11 H 2.674390 2.986732 2.395018 2.691280 2.443590 12 C 2.491759 2.707007 3.424981 2.474980 3.418138 13 H 2.722991 3.070696 3.717611 2.700770 3.696560 14 H 3.428703 3.688274 4.234662 2.684873 3.675021 15 H 2.706057 2.461473 3.687310 3.417907 4.239924 16 N 1.526358 2.131747 2.131876 1.513908 2.132817 17 C 1.459911 2.106603 2.106884 2.941833 3.284331 18 N 2.619383 3.173896 3.174249 3.678324 4.060855 6 7 8 9 10 6 H 0.000000 7 H 1.787925 0.000000 8 C 2.687587 3.415005 0.000000 9 H 3.679382 4.240713 1.090369 0.000000 10 H 2.440731 3.680628 1.089689 1.785388 0.000000 11 H 3.031316 3.683665 1.090368 1.790146 1.785313 12 C 2.684354 2.701056 2.470641 2.690185 2.685967 13 H 3.032223 2.467721 3.414929 3.683046 3.680579 14 H 2.432192 3.033693 2.686595 3.029107 2.440124 15 H 3.674924 3.696214 2.685042 2.442375 3.020770 16 N 2.124850 2.134161 1.511608 2.132856 2.124815 17 C 3.932481 2.584487 3.771167 4.034264 4.580499 18 N 4.614691 3.004934 4.867908 5.149817 5.600318 11 12 13 14 15 11 H 0.000000 12 C 3.416180 0.000000 13 H 4.240958 1.089682 0.000000 14 H 3.678923 1.089719 1.788030 0.000000 15 H 3.681839 1.090497 1.788922 1.787065 0.000000 16 N 2.133050 1.513879 2.134327 2.124730 2.132385 17 C 4.034295 2.941862 2.585267 3.932841 3.282977 18 N 5.149836 3.678601 3.005917 4.615481 4.059880 16 17 18 16 N 0.000000 17 C 2.471924 0.000000 18 N 3.476077 1.159605 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): 4.4763120 1.7565605 1.7398486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47140 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21471 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74402 -0.72365 Alpha occ. eigenvalues -- -0.71783 -0.66917 -0.65225 -0.61722 -0.60856 Alpha occ. eigenvalues -- -0.60036 -0.59336 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12382 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07106 -0.06116 -0.04150 -0.03689 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00413 0.01289 Alpha virt. eigenvalues -- 0.02379 0.03357 0.03898 0.17195 0.27891 Alpha virt. eigenvalues -- 0.27959 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44262 0.47138 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52645 0.54755 0.57852 0.58818 Alpha virt. eigenvalues -- 0.60937 0.61916 0.63652 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68194 0.68249 0.69543 0.71480 0.72655 Alpha virt. eigenvalues -- 0.73279 0.74518 0.77620 0.77828 0.80150 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99765 1.02745 1.09793 Alpha virt. eigenvalues -- 1.24648 1.25275 1.26121 1.26317 1.29065 Alpha virt. eigenvalues -- 1.30696 1.34489 1.37103 1.45174 1.52362 Alpha virt. eigenvalues -- 1.55029 1.60007 1.60938 1.61382 1.63379 Alpha virt. eigenvalues -- 1.65752 1.66706 1.68703 1.68970 1.76403 Alpha virt. eigenvalues -- 1.77194 1.81544 1.82004 1.82650 1.83820 Alpha virt. eigenvalues -- 1.86015 1.86799 1.89072 1.89094 1.90510 Alpha virt. eigenvalues -- 1.90869 1.92024 1.94655 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10274 2.11239 2.16829 2.20408 2.21359 Alpha virt. eigenvalues -- 2.31456 2.38777 2.40804 2.43291 2.43651 Alpha virt. eigenvalues -- 2.45518 2.46547 2.47897 2.49437 2.53350 Alpha virt. eigenvalues -- 2.61613 2.65555 2.67041 2.67447 2.71164 Alpha virt. eigenvalues -- 2.71233 2.73170 2.76835 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99817 3.03137 3.03348 3.15001 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22348 3.23271 3.29890 Alpha virt. eigenvalues -- 3.31088 3.90477 3.97327 4.09727 4.30692 Alpha virt. eigenvalues -- 4.32284 4.33555 4.54456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056456 0.386244 0.386230 -0.042327 -0.001306 0.003875 2 H 0.386244 0.471695 -0.020930 0.003577 0.000015 -0.000144 3 H 0.386230 -0.020930 0.471643 -0.002907 0.003110 -0.000047 4 C -0.042327 0.003577 -0.002907 4.953323 0.388582 0.389943 5 H -0.001306 0.000015 0.003110 0.388582 0.497697 -0.022789 6 H 0.003875 -0.000144 -0.000047 0.389943 -0.022789 0.490754 7 H -0.006126 0.000104 -0.000257 0.387872 -0.021633 -0.020516 8 C -0.045900 -0.002252 -0.002252 -0.043477 -0.002726 -0.002941 9 H -0.003101 0.003458 -0.000472 0.003739 0.000012 0.000031 10 H 0.003617 -0.000018 -0.000017 -0.003004 -0.000381 0.002964 11 H -0.003103 -0.000471 0.003461 -0.002932 0.003107 -0.000403 12 C -0.042381 -0.002925 0.003580 -0.044216 0.003660 -0.003287 13 H -0.006123 -0.000258 0.000103 -0.002678 0.000029 -0.000364 14 H 0.003878 -0.000046 -0.000144 -0.003286 0.000030 0.003276 15 H -0.001308 0.003128 0.000016 0.003663 -0.000188 0.000031 16 N 0.221288 -0.031026 -0.031021 0.229858 -0.029727 -0.028146 17 C 0.258842 -0.029272 -0.029232 -0.005731 -0.001198 0.000176 18 N -0.080164 -0.000373 -0.000373 -0.001588 -0.000019 0.000025 7 8 9 10 11 12 1 C -0.006126 -0.045900 -0.003101 0.003617 -0.003103 -0.042381 2 H 0.000104 -0.002252 0.003458 -0.000018 -0.000471 -0.002925 3 H -0.000257 -0.002252 -0.000472 -0.000017 0.003461 0.003580 4 C 0.387872 -0.043477 0.003739 -0.003004 -0.002932 -0.044216 5 H -0.021633 -0.002726 0.000012 -0.000381 0.003107 0.003660 6 H -0.020516 -0.002941 0.000031 0.002964 -0.000403 -0.003287 7 H 0.469131 0.003514 -0.000174 -0.000007 0.000025 -0.002680 8 C 0.003514 4.926215 0.389366 0.391940 0.389369 -0.043517 9 H -0.000174 0.389366 0.496015 -0.022237 -0.023081 -0.002935 10 H -0.000007 0.391940 -0.022237 0.488265 -0.022239 -0.003011 11 H 0.000025 0.389369 -0.023081 -0.022239 0.495957 0.003740 12 C -0.002680 -0.043517 -0.002935 -0.003011 0.003740 4.953252 13 H 0.002656 0.003516 0.000025 -0.000007 -0.000174 0.387882 14 H -0.000363 -0.002939 -0.000406 0.002967 0.000032 0.389961 15 H 0.000029 -0.002739 0.003115 -0.000379 0.000012 0.388582 16 N -0.027994 0.234918 -0.028765 -0.028061 -0.028748 0.229819 17 C 0.009698 0.004185 0.000127 -0.000216 0.000126 -0.005732 18 N 0.002233 -0.000043 0.000001 0.000000 0.000001 -0.001584 13 14 15 16 17 18 1 C -0.006123 0.003878 -0.001308 0.221288 0.258842 -0.080164 2 H -0.000258 -0.000046 0.003128 -0.031026 -0.029272 -0.000373 3 H 0.000103 -0.000144 0.000016 -0.031021 -0.029232 -0.000373 4 C -0.002678 -0.003286 0.003663 0.229858 -0.005731 -0.001588 5 H 0.000029 0.000030 -0.000188 -0.029727 -0.001198 -0.000019 6 H -0.000364 0.003276 0.000031 -0.028146 0.000176 0.000025 7 H 0.002656 -0.000363 0.000029 -0.027994 0.009698 0.002233 8 C 0.003516 -0.002939 -0.002739 0.234918 0.004185 -0.000043 9 H 0.000025 -0.000406 0.003115 -0.028765 0.000127 0.000001 10 H -0.000007 0.002967 -0.000379 -0.028061 -0.000216 0.000000 11 H -0.000174 0.000032 0.000012 -0.028748 0.000126 0.000001 12 C 0.387882 0.389961 0.388582 0.229819 -0.005732 -0.001584 13 H 0.469154 -0.020517 -0.021649 -0.027981 0.009680 0.002226 14 H -0.020517 0.490768 -0.022770 -0.028158 0.000176 0.000025 15 H -0.021649 -0.022770 0.497827 -0.029759 -0.001206 -0.000019 16 N -0.027981 -0.028158 -0.029759 6.853215 -0.037573 -0.001099 17 C 0.009680 0.000176 -0.001206 -0.037573 4.680687 0.792296 18 N 0.002226 0.000025 -0.000019 -0.001099 0.792296 6.682947 Mulliken charges: 1 1 C -0.088593 2 H 0.219495 3 H 0.219511 4 C -0.208411 5 H 0.183724 6 H 0.187563 7 H 0.204488 8 C -0.194236 9 H 0.185282 10 H 0.189825 11 H 0.185322 12 C -0.208208 13 H 0.204479 14 H 0.187515 15 H 0.183613 16 N -0.411039 17 C 0.354166 18 N -0.394494 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350412 4 C 0.367365 8 C 0.366192 12 C 0.367398 16 N -0.411039 17 C 0.354166 18 N -0.394494 Electronic spatial extent (au): = 987.1642 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5341 Y= 3.0870 Z= -0.2452 Tot= 4.6989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4242 YY= -32.5904 ZZ= -34.4970 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2537 YY= 4.5801 ZZ= 2.6736 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.5607 YYY= -90.0657 ZZZ= -35.8805 XYY= -24.0563 XXY= -44.0574 XXZ= -24.6794 XZZ= -22.5860 YZZ= -29.0780 YYZ= -11.9698 XYZ= -4.6354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -663.8590 YYYY= -360.0591 ZZZZ= -272.9061 XXXY= -140.0996 XXXZ= -135.3057 YYYX= -102.9142 YYYZ= -51.1807 ZZZX= -97.8591 ZZZY= -52.0762 XXYY= -175.3922 XXZZ= -156.9333 YYZZ= -104.1755 XXYZ= -34.4241 YYXZ= -37.3049 ZZXY= -31.0830 N-N= 3.159106006049D+02 E-N=-1.330080125739D+03 KE= 3.033944844270D+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) nosymm geom=connectivity\\[N(CH3)3 (CH2CN)]+ optimisation\\1,1\C,0.3332667559,1.3847285986,1.2350931669\H ,-0.0666772812,2.4023924844,1.2190087533\H,-0.0682142485,0.8633408689, 2.1084587562\C,0.3122165345,-0.7685558984,-0.0194973623\H,-0.055731188 6,-1.2709004471,0.8757010698\H,-0.0797308397,-1.257806631,-0.910884535 2\H,1.4017452885,-0.7737130469,-0.0347800822\C,-1.6855054746,0.6850320 31,0.0218463917\H,-2.0274922377,1.72037882,0.0242558606\H,-2.056817180 4,0.1726545145,-0.8652944724\H,-2.0285535618,0.1703351822,0.9197930128 \C,0.3128851257,1.3750842806,-1.2565634837\H,1.4024291126,1.363116879, -1.2691239212\H,-0.080212178,0.8490050404,-2.1261623537\H,-0.053652215 7,2.4020381754,-1.2424294505\N,-0.1743988967,0.6649920442,-0.011512106 7\C,1.7920079972,1.4131707601,1.2861314273\N,2.9513884984,1.4239841143 ,1.3062506192\\Version=ES64L-G09RevD.01\HF=-306.3937692\RMSD=7.885e-09 \RMSF=7.383e-06\Dipole=-2.150274,-0.3591297,-0.6243665\Quadrupole=-5.3 929147,3.4051863,1.9877284,-3.2152996,-2.5217385,-0.068334\PG=C01 [X(C 5H11N2)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 8 minutes 31.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:09:08 2013.