Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102666/Gau-17468.inp" -scrdir="/home/scan-user-1/run/102666/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17469. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311268.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CN 6-31G Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.32435 0.69978 1.2574 H 0.74565 0.6996 1.2575 H -0.68085 1.70864 1.25731 H -0.68119 0.19549 2.13106 C -0.32438 -1.47811 0. H -0.68101 -1.98249 0.87368 H -0.6811 -1.98252 -0.87362 H 0.74562 -1.47812 -0.00006 C -2.3777 -0.02616 0. H -2.73435 0.98265 0.00003 H -2.73437 -0.53053 -0.87367 H -2.73437 -0.53058 0.87364 C -0.32435 0.69978 -1.2574 H 0.74564 0.70146 -1.25643 H -0.67943 0.19425 -2.13105 N -0.8377 -0.02618 0. C -0.83997 2.1509 -1.25881 N -1.22386 3.23132 -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(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9968 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.0031 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 179.9969 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9969 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.9969 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.0031 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0031 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.9969 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 59.9969 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.9984 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9984 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0016 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 179.9984 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -60.0016 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9984 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.0016 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 59.9984 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9984 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.8889 estimate D2E/DX2 ! ! D29 D(14,13,16,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 179.8889 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,16,9) -60.1111 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -60.1111 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 179.8889 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 59.8889 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 -0.324354 0.699778 1.257405 2 1 0 0.745646 0.699596 1.257502 3 1 0 -0.680849 1.708645 1.257307 4 1 0 -0.681186 0.195492 2.131056 5 6 0 -0.324381 -1.478110 0.000000 6 1 0 -0.681008 -1.982492 0.873679 7 1 0 -0.681099 -1.982524 -0.873624 8 1 0 0.745619 -1.478123 -0.000055 9 6 0 -2.377696 -0.026159 0.000000 10 1 0 -2.734350 0.982651 0.000028 11 1 0 -2.734369 -0.530533 -0.873665 12 1 0 -2.734369 -0.530582 0.873637 13 6 0 -0.324354 0.699778 -1.257405 14 1 0 0.745644 0.701460 -1.256427 15 1 0 -0.679429 0.194251 -2.131055 16 7 0 -0.837696 -0.026178 0.000000 17 6 0 -0.839967 2.150896 -1.258814 18 7 0 -1.223864 3.231318 -1.259863 --------------------------------------------------------------------- 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 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732887 3.444314 2.733067 0.000000 6 H 2.732951 3.062068 3.711019 2.514879 1.070000 7 H 3.444314 3.710939 4.262112 3.711046 1.070000 8 H 2.733003 2.514739 3.710965 3.062418 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514810 10 H 2.732964 3.711029 2.514892 3.062088 3.444314 11 H 3.444314 4.262112 3.711052 3.710933 2.732990 12 H 2.732991 3.710956 3.062398 2.514726 2.732965 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.732078 2.513930 3.060746 3.710376 2.733877 15 H 3.444314 3.710597 3.711386 4.262112 2.732077 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 2.950077 3.309424 2.559643 3.916636 3.875581 18 N 3.681637 4.077465 2.991580 4.583566 4.957322 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733003 2.732952 3.444314 0.000000 10 H 3.711005 3.710980 4.262112 1.070000 0.000000 11 H 3.062301 2.514796 3.710989 1.070000 1.747303 12 H 2.514823 3.062185 3.710997 1.070000 1.747303 13 C 3.444314 2.733002 2.732952 2.514809 2.732990 14 H 3.711642 3.063642 2.515761 3.444313 3.710540 15 H 3.710343 2.513859 3.060843 2.733878 3.063624 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 4.653782 4.154368 4.155519 2.947676 2.556984 18 N 5.659551 5.256228 5.257834 3.678280 2.987541 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732964 3.444314 0.000000 14 H 3.711442 4.262111 1.070000 0.000000 15 H 2.515774 3.711649 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 3.305625 3.914898 1.540000 2.148263 2.148263 18 N 4.072137 4.580976 2.686600 3.206113 3.206113 16 17 18 16 N 0.000000 17 C 2.514810 0.000000 18 N 3.513924 1.146600 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554240 -0.887026 1.258807 2 1 0 0.644581 -0.274507 2.131480 3 1 0 -0.399358 -1.372359 1.260859 4 1 0 1.329683 -1.624310 1.258706 5 6 0 2.052982 0.689791 -0.002813 6 1 0 2.828542 -0.047370 -0.002761 7 1 0 2.140816 1.299846 -0.877466 8 1 0 2.143108 1.302381 0.869833 9 6 0 0.550879 -0.890551 -1.255998 10 1 0 -0.402631 -1.376056 -1.254029 11 1 0 0.638664 -0.280450 -2.130623 12 1 0 1.326456 -1.627695 -1.256015 13 6 0 -0.435602 1.052019 0.000004 14 1 0 -0.346620 1.663339 0.873658 15 1 0 -0.346620 1.663345 -0.873645 16 7 0 0.680625 -0.008942 0.000000 17 6 0 -1.807961 0.353285 0.000002 18 7 0 -2.829745 -0.166954 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074742 1.7077744 1.6987977 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9406243878 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.384945429 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41953 Alpha occ. eigenvalues -- -10.41950 -10.40141 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66458 -0.65269 -0.61994 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50311 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06024 -0.04123 -0.03668 -0.03490 Alpha virt. eigenvalues -- -0.03005 -0.01726 -0.01640 0.00521 0.00648 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17562 0.27218 Alpha virt. eigenvalues -- 0.27274 0.28131 0.29187 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39289 0.42545 0.44924 0.46903 0.48222 Alpha virt. eigenvalues -- 0.52676 0.53099 0.55532 0.57972 0.59378 Alpha virt. eigenvalues -- 0.61778 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 0.78541 0.79268 0.79877 Alpha virt. eigenvalues -- 0.81814 0.82514 1.00069 1.03727 1.09552 Alpha virt. eigenvalues -- 1.23147 1.23538 1.25002 1.25494 1.27709 Alpha virt. eigenvalues -- 1.30227 1.34780 1.37182 1.44353 1.51429 Alpha virt. eigenvalues -- 1.53928 1.57775 1.58156 1.59215 1.62322 Alpha virt. eigenvalues -- 1.63579 1.63959 1.65459 1.67147 1.74983 Alpha virt. eigenvalues -- 1.78522 1.82961 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88658 1.89188 1.90867 1.92947 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95365 1.97313 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13468 2.18141 2.21218 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44238 2.44885 Alpha virt. eigenvalues -- 2.46266 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69763 2.70642 2.71961 Alpha virt. eigenvalues -- 2.71984 2.75508 2.75569 2.79877 2.96152 Alpha virt. eigenvalues -- 3.03263 3.07847 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26960 3.33121 Alpha virt. eigenvalues -- 3.34693 3.87141 3.95778 4.05022 4.29247 Alpha virt. eigenvalues -- 4.32331 4.33054 4.51491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935102 0.390959 0.389981 0.391933 -0.039554 -0.002484 2 H 0.390959 0.494121 -0.022940 -0.023829 -0.002241 -0.000322 3 H 0.389981 -0.022940 0.465964 -0.021433 0.003147 -0.000007 4 H 0.391933 -0.023829 -0.021433 0.486629 -0.002276 0.002448 5 C -0.039554 -0.002241 0.003147 -0.002276 4.904785 0.394440 6 H -0.002484 -0.000322 -0.000007 0.002448 0.394440 0.481569 7 H 0.003344 0.000001 -0.000153 0.000025 0.391816 -0.023249 8 H -0.002386 0.002686 0.000015 -0.000350 0.391809 -0.023255 9 C -0.040168 0.003294 -0.002422 -0.002635 -0.039559 -0.002489 10 H -0.002414 0.000029 0.002281 -0.000293 0.003146 -0.000008 11 H 0.003294 -0.000166 0.000029 0.000024 -0.002240 -0.000322 12 H -0.002638 0.000024 -0.000293 0.002689 -0.002275 0.002447 13 C -0.040636 -0.001185 -0.005289 0.003484 -0.039551 0.003086 14 H -0.002409 0.002720 -0.000271 -0.000042 -0.001591 -0.000039 15 H 0.003238 0.000010 0.000106 -0.000130 -0.001590 -0.000038 16 N 0.231607 -0.027916 -0.026574 -0.025916 0.233542 -0.025266 17 C -0.006541 -0.000943 0.009971 0.000189 0.003286 -0.000155 18 N -0.001772 -0.000011 0.002372 0.000029 -0.000036 0.000000 7 8 9 10 11 12 1 C 0.003344 -0.002386 -0.040168 -0.002414 0.003294 -0.002638 2 H 0.000001 0.002686 0.003294 0.000029 -0.000166 0.000024 3 H -0.000153 0.000015 -0.002422 0.002281 0.000029 -0.000293 4 H 0.000025 -0.000350 -0.002635 -0.000293 0.000024 0.002689 5 C 0.391816 0.391809 -0.039559 0.003146 -0.002240 -0.002275 6 H -0.023249 -0.023255 -0.002489 -0.000008 -0.000322 0.002447 7 H 0.492357 -0.024516 -0.002385 0.000015 0.002685 -0.000350 8 H -0.024516 0.492376 0.003344 -0.000153 0.000001 0.000025 9 C -0.002385 0.003344 4.935238 0.389955 0.390968 0.391902 10 H 0.000015 -0.000153 0.389955 0.465883 -0.022935 -0.021425 11 H 0.002685 0.000001 0.390968 -0.022935 0.494094 -0.023830 12 H -0.000350 0.000025 0.391902 -0.021425 -0.023830 0.486686 13 C -0.002319 -0.002302 -0.040655 -0.005317 -0.001158 0.003486 14 H -0.000350 0.002717 0.003238 0.000106 0.000010 -0.000130 15 H 0.002728 -0.000354 -0.002407 -0.000266 0.002709 -0.000043 16 N -0.027020 -0.027024 0.231610 -0.026573 -0.027927 -0.025918 17 C 0.000056 0.000058 -0.006569 0.010015 -0.000956 0.000192 18 N 0.000001 0.000001 -0.001797 0.002397 -0.000012 0.000029 13 14 15 16 17 18 1 C -0.040636 -0.002409 0.003238 0.231607 -0.006541 -0.001772 2 H -0.001185 0.002720 0.000010 -0.027916 -0.000943 -0.000011 3 H -0.005289 -0.000271 0.000106 -0.026574 0.009971 0.002372 4 H 0.003484 -0.000042 -0.000130 -0.025916 0.000189 0.000029 5 C -0.039551 -0.001591 -0.001590 0.233542 0.003286 -0.000036 6 H 0.003086 -0.000039 -0.000038 -0.025266 -0.000155 0.000000 7 H -0.002319 -0.000350 0.002728 -0.027020 0.000056 0.000001 8 H -0.002302 0.002717 -0.000354 -0.027024 0.000058 0.000001 9 C -0.040655 0.003238 -0.002407 0.231610 -0.006569 -0.001797 10 H -0.005317 0.000106 -0.000266 -0.026573 0.010015 0.002397 11 H -0.001158 0.000010 0.002709 -0.027927 -0.000956 -0.000012 12 H 0.003486 -0.000130 -0.000043 -0.025918 0.000192 0.000029 13 C 5.000358 0.388709 0.388735 0.224211 0.271273 -0.065448 14 H 0.388709 0.464477 -0.022331 -0.028306 -0.027180 -0.000167 15 H 0.388735 -0.022331 0.464487 -0.028309 -0.027209 -0.000170 16 N 0.224211 -0.028306 -0.028309 6.840818 -0.035127 -0.000674 17 C 0.271273 -0.027180 -0.027209 -0.035127 4.672977 0.797206 18 N -0.065448 -0.000167 -0.000170 -0.000674 0.797206 6.658137 Mulliken charges: 1 1 C -0.208454 2 H 0.185709 3 H 0.205516 4 H 0.189455 5 C -0.195058 6 H 0.193645 7 H 0.187314 8 H 0.187309 9 C -0.208464 10 H 0.205555 11 H 0.185731 12 H 0.189421 13 C -0.079484 14 H 0.220839 15 H 0.220832 16 N -0.429237 17 C 0.339457 18 N -0.390086 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372226 5 C 0.373210 9 C 0.372243 13 C 0.362187 16 N -0.429237 17 C 0.339457 18 N -0.390086 Electronic spatial extent (au): = 818.1727 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8341 Y= 1.0146 Z= 0.0000 Tot= 5.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6476 YY= -33.3294 ZZ= -34.2479 XY= -1.7465 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5726 YY= 2.7455 ZZ= 1.8270 XY= -1.7465 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3988 YYY= 1.3937 ZZZ= 0.0149 XYY= 5.6364 XXY= 5.8544 XXZ= -0.0076 XZZ= 5.8942 YZZ= -1.8787 YYZ= -0.0074 XYZ= -0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9387 YYYY= -186.9502 ZZZZ= -178.9995 XXXY= -7.2016 XXXZ= -0.0363 YYYX= -3.8896 YYYZ= 0.0221 ZZZX= 0.0242 ZZZY= -0.0158 XXYY= -129.2560 XXZZ= -137.3977 YYZZ= -55.5561 XXYZ= -0.0177 YYXZ= 0.0020 ZZXY= -0.2949 N-N= 3.129406243878D+02 E-N=-1.324304515921D+03 KE= 3.034800021112D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006560786 -0.008931066 -0.015357315 2 1 0.014695431 -0.001840020 -0.002737680 3 1 -0.006236581 0.012682934 -0.002528810 4 1 -0.006502720 -0.009505772 0.009236089 5 6 -0.005634799 0.020705736 -0.002743389 6 1 -0.006544572 -0.003251427 0.012569252 7 1 -0.006583878 -0.004537120 -0.012719580 8 1 0.014721302 0.002993819 0.000321523 9 6 0.018920601 0.000064566 0.000269419 10 1 -0.001836873 0.014224554 0.000171117 11 1 -0.001797084 -0.007665463 -0.012841017 12 1 -0.000888485 -0.007531341 0.012669128 13 6 -0.026216497 0.039840195 0.019606417 14 1 0.015286273 -0.000537207 0.002518610 15 1 -0.006865015 -0.008409195 -0.011068514 16 7 -0.002376276 -0.001156630 0.004543172 17 6 0.025599091 -0.067654841 -0.002435747 18 7 -0.011179129 0.030508279 0.000527325 ------------------------------------------------------------------- Cartesian Forces: Max 0.067654841 RMS 0.015281834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039830103 RMS 0.008468482 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=-1.66045918D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04310012 RMS(Int)= 0.00055875 Iteration 2 RMS(Cart)= 0.00090611 RMS(Int)= 0.00012625 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01470 0.00000 0.03779 0.03779 2.05979 R2 2.02201 0.01404 0.00000 0.03609 0.03609 2.05810 R3 2.02201 0.01419 0.00000 0.03649 0.03649 2.05849 R4 2.91018 -0.01441 0.00000 -0.04776 -0.04776 2.86242 R5 2.02201 0.01398 0.00000 0.03594 0.03594 2.05795 R6 2.02201 0.01472 0.00000 0.03785 0.03785 2.05985 R7 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R8 2.91018 -0.01635 0.00000 -0.05417 -0.05417 2.85601 R9 2.02201 0.01402 0.00000 0.03606 0.03606 2.05807 R10 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R11 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01440 0.00000 -0.04771 -0.04771 2.86247 R13 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R14 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R15 2.91018 -0.01154 0.00000 -0.03824 -0.03824 2.87194 R16 2.91018 -0.03983 0.00000 -0.13198 -0.13198 2.77820 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00328 0.00000 0.02077 0.02066 1.93130 A2 1.91063 0.00362 0.00000 0.01866 0.01833 1.92896 A3 1.91063 -0.00320 0.00000 -0.01796 -0.01817 1.89246 A4 1.91063 0.00359 0.00000 0.01998 0.01974 1.93037 A5 1.91063 -0.00266 0.00000 -0.01417 -0.01433 1.89630 A6 1.91063 -0.00462 0.00000 -0.02728 -0.02755 1.88308 A7 1.91063 0.00346 0.00000 0.01814 0.01786 1.92849 A8 1.91063 0.00346 0.00000 0.01813 0.01785 1.92849 A9 1.91063 -0.00464 0.00000 -0.02772 -0.02798 1.88265 A10 1.91063 0.00319 0.00000 0.02093 0.02086 1.93149 A11 1.91063 -0.00273 0.00000 -0.01475 -0.01491 1.89572 A12 1.91063 -0.00273 0.00000 -0.01474 -0.01491 1.89572 A13 1.91063 0.00328 0.00000 0.02075 0.02065 1.93128 A14 1.91063 0.00359 0.00000 0.01999 0.01975 1.93038 A15 1.91063 -0.00265 0.00000 -0.01409 -0.01425 1.89638 A16 1.91063 0.00362 0.00000 0.01865 0.01832 1.92895 A17 1.91063 -0.00320 0.00000 -0.01797 -0.01818 1.89246 A18 1.91063 -0.00463 0.00000 -0.02733 -0.02760 1.88303 A19 1.91063 0.00297 0.00000 0.01399 0.01370 1.92433 A20 1.91063 -0.00363 0.00000 -0.01993 -0.02001 1.89062 A21 1.91063 -0.00031 0.00000 0.00227 0.00238 1.91301 A22 1.91063 -0.00362 0.00000 -0.01984 -0.01992 1.89071 A23 1.91063 -0.00030 0.00000 0.00247 0.00258 1.91322 A24 1.91063 0.00489 0.00000 0.02105 0.02116 1.93179 A25 1.91063 0.00037 0.00000 -0.00252 -0.00245 1.90818 A26 1.91063 -0.00088 0.00000 0.00248 0.00232 1.91296 A27 1.91063 0.00135 0.00000 0.01315 0.01300 1.92364 A28 1.91063 0.00034 0.00000 -0.00261 -0.00254 1.90809 A29 1.91063 -0.00257 0.00000 -0.02394 -0.02388 1.88676 A30 1.91063 0.00139 0.00000 0.01343 0.01328 1.92392 A31 3.14159 -0.00120 0.00000 -0.01796 -0.01796 3.12363 A32 3.14159 0.00068 0.00000 0.01013 0.01013 3.15173 D1 1.04700 -0.00097 0.00000 -0.00863 -0.00858 1.03843 D2 3.14140 -0.00086 0.00000 -0.01185 -0.01177 3.12963 D3 -1.04739 0.00113 0.00000 0.01418 0.01425 -1.03314 D4 3.14140 -0.00054 0.00000 -0.00287 -0.00292 3.13848 D5 -1.04739 -0.00044 0.00000 -0.00609 -0.00612 -1.05351 D6 1.04700 0.00155 0.00000 0.01994 0.01991 1.06692 D7 -1.04739 -0.00061 0.00000 -0.00378 -0.00382 -1.05122 D8 1.04700 -0.00050 0.00000 -0.00700 -0.00702 1.03999 D9 3.14140 0.00148 0.00000 0.01903 0.01901 -3.12278 D10 1.04714 -0.00032 0.00000 -0.00005 -0.00010 1.04704 D11 -1.04725 0.00032 0.00000 0.00005 0.00010 -1.04715 D12 3.14154 -0.00001 0.00000 -0.00014 -0.00014 3.14140 D13 3.14154 -0.00060 0.00000 -0.00384 -0.00383 3.13770 D14 1.04714 0.00004 0.00000 -0.00374 -0.00363 1.04351 D15 -1.04725 -0.00029 0.00000 -0.00393 -0.00387 -1.05113 D16 -1.04725 -0.00004 0.00000 0.00374 0.00363 -1.04362 D17 3.14154 0.00060 0.00000 0.00384 0.00384 -3.13781 D18 1.04714 0.00027 0.00000 0.00365 0.00359 1.05074 D19 1.04717 0.00042 0.00000 0.00590 0.00593 1.05310 D20 3.14156 0.00054 0.00000 0.00274 0.00279 -3.13883 D21 -1.04723 -0.00154 0.00000 -0.01996 -0.01993 -1.06716 D22 3.14157 0.00085 0.00000 0.01168 0.01161 -3.13001 D23 -1.04723 0.00097 0.00000 0.00852 0.00847 -1.03876 D24 1.04717 -0.00112 0.00000 -0.01418 -0.01425 1.03292 D25 -1.04723 0.00049 0.00000 0.00679 0.00680 -1.04042 D26 1.04717 0.00061 0.00000 0.00362 0.00367 1.05084 D27 3.14156 -0.00148 0.00000 -0.01907 -0.01905 3.12251 D28 1.04526 0.00011 0.00000 -0.00555 -0.00575 1.03951 D29 -1.04914 0.00041 0.00000 0.00414 0.00402 -1.04511 D30 3.13965 0.00071 0.00000 0.01377 0.01375 -3.12978 D31 3.13965 -0.00069 0.00000 -0.01277 -0.01275 3.12691 D32 1.04526 -0.00040 0.00000 -0.00309 -0.00298 1.04228 D33 -1.04914 -0.00009 0.00000 0.00655 0.00675 -1.04239 D34 -1.04914 -0.00028 0.00000 -0.00901 -0.00910 -1.05823 D35 3.13965 0.00002 0.00000 0.00068 0.00068 3.14033 D36 1.04526 0.00032 0.00000 0.01031 0.01040 1.05566 Item Value Threshold Converged? Maximum Force 0.039830 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.141606 0.001800 NO RMS Displacement 0.043322 0.001200 NO Predicted change in Energy=-8.764021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341497 0.689395 1.251830 2 1 0 0.748293 0.680052 1.232828 3 1 0 -0.716919 1.711738 1.255175 4 1 0 -0.713041 0.141798 2.117096 5 6 0 -0.332051 -1.428913 -0.015773 6 1 0 -0.700401 -1.932407 0.876849 7 1 0 -0.706396 -1.921051 -0.913451 8 1 0 0.757675 -1.403189 -0.017178 9 6 0 -2.362801 -0.025710 0.014289 10 1 0 -2.722717 1.002094 0.027592 11 1 0 -2.706120 -0.541724 -0.882348 12 1 0 -2.686937 -0.556953 0.908331 13 6 0 -0.336812 0.699342 -1.237139 14 1 0 0.753685 0.683141 -1.217075 15 1 0 -0.706409 0.164193 -2.112847 16 7 0 -0.848162 -0.008611 0.006647 17 6 0 -0.808953 2.091150 -1.273533 18 7 0 -1.192504 3.184817 -1.281584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089996 0.000000 3 H 1.089100 1.792127 0.000000 4 H 1.089308 1.790850 1.790986 0.000000 5 C 2.468630 2.678410 3.409856 2.676082 0.000000 6 H 2.672689 3.008384 3.663767 2.416754 1.089019 7 H 3.411161 3.672652 4.230863 3.666007 1.090027 8 H 2.682809 2.429505 3.673700 3.017468 1.090030 9 C 2.475591 3.414944 2.695821 2.677978 2.468568 10 H 2.695691 3.688389 2.456376 3.024059 3.409833 11 H 3.414939 4.230801 3.688362 3.665547 2.678481 12 H 2.678145 3.665554 3.024604 2.417774 2.675775 13 C 2.488993 2.697881 2.716809 3.421008 2.453819 14 H 2.700918 2.449911 3.054948 3.682531 2.661338 15 H 3.424916 3.684536 3.706558 4.230007 2.660046 16 N 1.514729 2.127545 2.129706 2.120112 1.511334 17 C 2.925900 3.270788 2.558668 3.912229 3.768320 18 N 3.656437 4.045096 2.971748 4.587033 4.860983 6 7 8 9 10 6 H 0.000000 7 H 1.790346 0.000000 8 H 1.790347 1.793040 0.000000 9 C 2.672653 2.682666 3.411130 0.000000 10 H 3.663645 3.673675 4.230901 1.089082 0.000000 11 H 3.008602 2.429487 3.672672 1.089998 1.792105 12 H 2.416441 3.016984 3.665792 1.089309 1.790980 13 C 3.395180 2.666051 2.665866 2.489257 2.717305 14 H 3.652393 3.000973 2.406770 3.425086 3.706251 15 H 3.651582 2.405575 2.998676 2.702666 3.057622 16 N 2.116619 2.126994 2.127000 1.514754 2.129770 17 C 4.563435 4.029632 4.030280 2.924726 2.557628 18 N 5.575570 5.142150 5.143123 3.654636 2.969810 11 12 13 14 15 11 H 0.000000 12 H 1.790846 0.000000 13 C 2.698100 3.421170 0.000000 14 H 3.685456 4.230019 1.090802 0.000000 15 H 2.451793 3.683756 1.090803 1.789857 0.000000 16 N 2.127564 2.120095 1.519763 2.131181 2.131246 17 C 3.268684 3.911496 1.470160 2.104166 2.104312 18 N 4.041971 4.585836 2.629024 3.170205 3.170404 16 17 18 16 N 0.000000 17 C 2.459552 0.000000 18 N 3.460649 1.159001 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574330 -0.880784 1.240082 2 1 0 0.653210 -0.236852 2.115993 3 1 0 -0.380935 -1.403805 1.232544 4 1 0 1.400172 -1.590576 1.212322 5 6 0 1.982007 0.721614 -0.002856 6 1 0 2.779181 -0.020326 -0.001492 7 1 0 2.034904 1.336962 -0.901026 8 1 0 2.036205 1.341654 0.892007 9 6 0 0.572604 -0.887111 -1.235500 10 1 0 -0.382434 -1.410431 -1.223822 11 1 0 0.649865 -0.247602 -2.114793 12 1 0 1.398765 -1.596441 -1.205445 13 6 0 -0.454159 1.015415 -0.001582 14 1 0 -0.352984 1.632031 0.892509 15 1 0 -0.352806 1.629567 -0.897347 16 7 0 0.662569 -0.015409 0.000025 17 6 0 -1.768629 0.356978 -0.000635 18 7 0 -2.794006 -0.183284 0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887112 1.7663851 1.7506878 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3806562408 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-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= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000552 0.000121 -0.007111 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393486931 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759541 -0.000795537 -0.001952806 2 1 0.000234262 0.000462259 0.000983446 3 1 0.000409315 0.000400526 0.000916827 4 1 0.000486038 0.000516858 0.000702638 5 6 -0.000499429 0.002144025 -0.000402351 6 1 0.000666321 -0.001477133 -0.000231750 7 1 0.000417842 -0.001144510 0.000296586 8 1 0.000158674 -0.001236852 0.000135283 9 6 0.002229297 0.000246619 -0.000142073 10 1 -0.001071424 -0.000118519 0.000007986 11 1 -0.001098028 -0.000007206 0.000165006 12 1 -0.000976287 -0.000002811 -0.000195556 13 6 -0.004688538 0.010714746 0.001434734 14 1 0.001470119 -0.001894306 -0.000883199 15 1 0.001111532 -0.001997691 -0.001090527 16 7 -0.000174713 -0.001959375 0.001419013 17 6 0.002518677 -0.005085188 -0.001158673 18 7 -0.000434116 0.001234095 -0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010714746 RMS 0.002021309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286004 RMS 0.001029425 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= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0723D-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 --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14486 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16883 Eigenvalues --- 0.22122 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30219 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37923 1.36367 RFO step: Lambda=-5.37755859D-04 EMin= 2.29999895D-03 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.01455980 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00014314 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00021 0.00044 0.00136 0.00180 2.06159 R2 2.05810 0.00024 0.00042 0.00139 0.00181 2.05991 R3 2.05849 0.00013 0.00042 0.00112 0.00154 2.06003 R4 2.86242 0.00093 -0.00055 0.00231 0.00176 2.86418 R5 2.05795 0.00027 0.00042 0.00147 0.00188 2.05983 R6 2.05985 0.00013 0.00044 0.00113 0.00157 2.06142 R7 2.05986 0.00013 0.00044 0.00113 0.00157 2.06143 R8 2.85601 0.00187 -0.00063 0.00551 0.00488 2.86089 R9 2.05807 0.00024 0.00042 0.00140 0.00182 2.05989 R10 2.05980 0.00021 0.00044 0.00136 0.00180 2.06160 R11 2.05850 0.00013 0.00042 0.00111 0.00153 2.06003 R12 2.86247 0.00091 -0.00055 0.00226 0.00171 2.86418 R13 2.06132 0.00148 0.00045 0.00483 0.00529 2.06660 R14 2.06132 0.00148 0.00045 0.00483 0.00528 2.06660 R15 2.87194 0.00277 -0.00044 0.00902 0.00858 2.88052 R16 2.77820 -0.00429 -0.00153 -0.01786 -0.01939 2.75881 R17 2.19019 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.93130 -0.00109 0.00024 -0.00603 -0.00582 1.92547 A2 1.92896 -0.00111 0.00021 -0.00718 -0.00699 1.92197 A3 1.89246 0.00119 -0.00021 0.00710 0.00686 1.89933 A4 1.93037 -0.00102 0.00023 -0.00594 -0.00574 1.92463 A5 1.89630 0.00116 -0.00017 0.00729 0.00710 1.90340 A6 1.88308 0.00101 -0.00032 0.00562 0.00528 1.88836 A7 1.92849 -0.00150 0.00021 -0.00922 -0.00906 1.91943 A8 1.92849 -0.00150 0.00021 -0.00923 -0.00907 1.91942 A9 1.88265 0.00188 -0.00032 0.01124 0.01087 1.89352 A10 1.93149 -0.00120 0.00024 -0.00699 -0.00679 1.92471 A11 1.89572 0.00125 -0.00017 0.00765 0.00744 1.90316 A12 1.89572 0.00126 -0.00017 0.00766 0.00745 1.90317 A13 1.93128 -0.00109 0.00024 -0.00603 -0.00582 1.92546 A14 1.93038 -0.00102 0.00023 -0.00591 -0.00571 1.92467 A15 1.89638 0.00115 -0.00016 0.00726 0.00706 1.90344 A16 1.92895 -0.00110 0.00021 -0.00716 -0.00697 1.92198 A17 1.89246 0.00119 -0.00021 0.00710 0.00686 1.89932 A18 1.88303 0.00101 -0.00032 0.00561 0.00526 1.88829 A19 1.92433 -0.00103 0.00016 -0.02138 -0.02147 1.90286 A20 1.89062 -0.00096 -0.00023 -0.00840 -0.00876 1.88186 A21 1.91301 -0.00037 0.00003 0.00797 0.00796 1.92098 A22 1.89071 -0.00096 -0.00023 -0.00842 -0.00878 1.88193 A23 1.91322 -0.00038 0.00003 0.00789 0.00788 1.92110 A24 1.93179 0.00370 0.00024 0.02180 0.02201 1.95381 A25 1.90818 0.00012 -0.00003 0.00135 0.00132 1.90951 A26 1.91296 -0.00007 0.00003 0.00097 0.00099 1.91394 A27 1.92364 0.00006 0.00015 0.00011 0.00026 1.92390 A28 1.90809 0.00013 -0.00003 0.00139 0.00136 1.90945 A29 1.88676 -0.00028 -0.00028 -0.00384 -0.00412 1.88264 A30 1.92392 0.00004 0.00015 -0.00001 0.00015 1.92406 A31 3.12363 -0.00001 -0.00021 -0.00047 -0.00068 3.12295 A32 3.15173 0.00000 0.00012 0.00021 0.00033 3.15205 D1 1.03843 -0.00018 -0.00010 -0.00168 -0.00178 1.03664 D2 3.12963 0.00000 -0.00014 0.00143 0.00129 3.13092 D3 -1.03314 0.00005 0.00016 0.00213 0.00229 -1.03085 D4 3.13848 -0.00012 -0.00003 -0.00054 -0.00057 3.13791 D5 -1.05351 0.00007 -0.00007 0.00258 0.00251 -1.05100 D6 1.06692 0.00011 0.00023 0.00327 0.00350 1.07042 D7 -1.05122 -0.00010 -0.00004 -0.00028 -0.00033 -1.05154 D8 1.03999 0.00008 -0.00008 0.00283 0.00275 1.04274 D9 -3.12278 0.00013 0.00022 0.00352 0.00375 -3.11903 D10 1.04704 0.00003 0.00000 0.00109 0.00109 1.04813 D11 -1.04715 -0.00004 0.00000 -0.00176 -0.00176 -1.04891 D12 3.14140 0.00000 0.00000 -0.00027 -0.00028 3.14112 D13 3.13770 0.00002 -0.00004 0.00081 0.00077 3.13847 D14 1.04351 -0.00005 -0.00004 -0.00204 -0.00208 1.04144 D15 -1.05113 -0.00001 -0.00004 -0.00055 -0.00060 -1.05172 D16 -1.04362 0.00004 0.00004 0.00137 0.00141 -1.04221 D17 -3.13781 -0.00002 0.00004 -0.00148 -0.00144 -3.13925 D18 1.05074 0.00002 0.00004 0.00001 0.00004 1.05078 D19 1.05310 -0.00006 0.00007 -0.00282 -0.00275 1.05035 D20 -3.13883 0.00012 0.00003 0.00027 0.00031 -3.13852 D21 -1.06716 -0.00012 -0.00023 -0.00358 -0.00382 -1.07097 D22 -3.13001 0.00000 0.00013 -0.00170 -0.00156 -3.13158 D23 -1.03876 0.00018 0.00010 0.00139 0.00150 -1.03726 D24 1.03292 -0.00006 -0.00016 -0.00246 -0.00263 1.03029 D25 -1.04042 -0.00008 0.00008 -0.00308 -0.00300 -1.04342 D26 1.05084 0.00010 0.00004 0.00001 0.00006 1.05090 D27 3.12251 -0.00013 -0.00022 -0.00384 -0.00406 3.11845 D28 1.03951 0.00118 -0.00007 0.01922 0.01909 1.05860 D29 -1.04511 0.00117 0.00005 0.01985 0.01983 -1.02528 D30 -3.12978 0.00116 0.00016 0.02050 0.02060 -3.10919 D31 3.12691 -0.00115 -0.00015 -0.01595 -0.01603 3.11087 D32 1.04228 -0.00115 -0.00003 -0.01532 -0.01529 1.02699 D33 -1.04239 -0.00117 0.00008 -0.01467 -0.01453 -1.05692 D34 -1.05823 0.00001 -0.00011 0.00158 0.00148 -1.05675 D35 3.14033 0.00001 0.00001 0.00221 0.00222 -3.14064 D36 1.05566 -0.00001 0.00012 0.00286 0.00298 1.05864 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.065068 0.001800 NO RMS Displacement 0.014507 0.001200 NO Predicted change in Energy=-2.706226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345001 0.689497 1.259048 2 1 0 0.745838 0.688085 1.243787 3 1 0 -0.722049 1.712138 1.275298 4 1 0 -0.708612 0.139018 2.126875 5 6 0 -0.328904 -1.425390 -0.021968 6 1 0 -0.687191 -1.946755 0.865695 7 1 0 -0.700065 -1.920645 -0.920264 8 1 0 0.761714 -1.402679 -0.026015 9 6 0 -2.367906 -0.027378 0.020417 10 1 0 -2.738726 0.997444 0.041172 11 1 0 -2.717913 -0.538809 -0.877416 12 1 0 -2.695029 -0.565573 0.910192 13 6 0 -0.343001 0.710231 -1.234576 14 1 0 0.749877 0.674115 -1.217964 15 1 0 -0.704640 0.160295 -2.107927 16 7 0 -0.852435 -0.005264 0.011236 17 6 0 -0.797495 2.096399 -1.291868 18 7 0 -1.170526 3.194434 -1.316016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090947 0.000000 3 H 1.090057 1.790076 0.000000 4 H 1.090121 1.787944 1.788874 0.000000 5 C 2.472652 2.687747 3.417828 2.684972 0.000000 6 H 2.687312 3.023062 3.681914 2.437515 1.090017 7 H 3.418818 3.685000 4.244772 3.677953 1.090859 8 H 2.693215 2.446210 3.687419 3.028798 1.090863 9 C 2.477955 3.421099 2.703606 2.686653 2.472602 10 H 2.703326 3.699213 2.469988 3.034537 3.417800 11 H 3.421100 4.242917 3.699246 3.677295 2.687969 12 H 2.686919 3.677297 3.035445 2.433643 2.684540 13 C 2.493711 2.707091 2.728913 3.429185 2.455910 14 H 2.708244 2.461794 3.075779 3.688016 2.646148 15 H 3.427232 3.690046 3.722195 4.234857 2.647036 16 N 1.515658 2.134103 2.136429 2.125425 1.513917 17 C 2.948100 3.285540 2.596862 3.940437 3.772959 18 N 3.686076 4.062860 3.018815 4.626276 4.870900 6 7 8 9 10 6 H 0.000000 7 H 1.786196 0.000000 8 H 1.786194 1.790187 0.000000 9 C 2.687621 2.692775 3.418791 0.000000 10 H 3.681976 3.687241 4.244784 1.090045 0.000000 11 H 3.024001 2.446021 3.684964 1.090950 1.790059 12 H 2.437429 3.027651 3.677812 1.090121 1.788890 13 C 3.404289 2.673536 2.673089 2.493856 2.729382 14 H 3.643592 2.987262 2.394569 3.427280 3.722944 15 H 3.644502 2.396012 2.987883 2.707679 3.075216 16 N 2.127627 2.135320 2.135330 1.515660 2.136449 17 C 4.584140 4.035372 4.034485 2.949358 2.598668 18 N 5.605828 5.151892 5.150836 3.687797 3.021254 11 12 13 14 15 11 H 0.000000 12 H 1.787954 0.000000 13 C 2.707005 3.429248 0.000000 14 H 3.689543 4.234767 1.093600 0.000000 15 H 2.460929 3.687489 1.093597 1.780917 0.000000 16 N 2.134099 2.125375 1.524304 2.130702 2.130752 17 C 3.286959 3.941548 1.459900 2.103024 2.103110 18 N 4.064958 4.627933 2.619675 3.170105 3.170201 16 17 18 16 N 0.000000 17 C 2.473476 0.000000 18 N 3.478627 1.159921 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589631 -0.887921 1.239131 2 1 0 0.655135 -0.249734 2.121509 3 1 0 -0.354905 -1.432031 1.234737 4 1 0 1.427319 -1.585187 1.217607 5 6 0 1.972855 0.745191 0.000727 6 1 0 2.792778 0.026957 0.001879 7 1 0 2.022749 1.366257 -0.894685 8 1 0 2.021161 1.367306 0.895501 9 6 0 0.591439 -0.888506 -1.238823 10 1 0 -0.352791 -1.433131 -1.235250 11 1 0 0.657558 -0.250662 -2.121407 12 1 0 1.429515 -1.585264 -1.216035 13 6 0 -0.469969 0.998376 -0.000920 14 1 0 -0.359574 1.624256 0.889051 15 1 0 -0.359483 1.622846 -0.891866 16 7 0 0.665637 -0.018434 0.000004 17 6 0 -1.779717 0.353496 -0.000372 18 7 0 -2.809194 -0.180913 0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680489 1.7528755 1.7363777 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6912999509 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001098 0.000300 -0.003357 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393744425 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206438 -0.000239340 -0.000510154 2 1 -0.000346671 0.000016718 0.000003921 3 1 0.000084973 -0.000238606 -0.000121786 4 1 0.000119784 0.000221045 -0.000172723 5 6 -0.000074599 0.000510832 -0.000171708 6 1 0.000041267 0.000196498 -0.000186245 7 1 0.000038406 0.000174212 0.000289016 8 1 -0.000334806 0.000042513 0.000068145 9 6 0.000613417 0.000053145 -0.000034205 10 1 0.000184477 -0.000189447 -0.000062266 11 1 0.000104171 0.000174413 0.000284844 12 1 -0.000010529 0.000184168 -0.000247614 13 6 0.000097333 0.000953587 -0.000701243 14 1 -0.000063848 -0.000558340 -0.000246168 15 1 0.000485479 -0.000365359 0.000089495 16 7 -0.000256449 -0.001096129 0.001074664 17 6 -0.000751358 0.000855586 0.000691653 18 7 0.000275391 -0.000695496 -0.000047624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096129 RMS 0.000404888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278363 RMS 0.000296825 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= -2.57D-04 DEPred=-2.71D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 8.4853D-01 2.0688D-01 Trust test= 9.51D-01 RLast= 6.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04514 Eigenvalues --- 0.04769 0.04915 0.05044 0.05045 0.05500 Eigenvalues --- 0.05526 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05913 0.14247 0.14553 0.15703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16724 Eigenvalues --- 0.24055 0.26652 0.28519 0.28519 0.29011 Eigenvalues --- 0.32843 0.36957 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38232 1.36991 RFO step: Lambda=-3.49816364D-05 EMin= 2.29969773D-03 Quartic linear search produced a step of -0.04133. Iteration 1 RMS(Cart)= 0.00504380 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06159 -0.00035 -0.00007 -0.00063 -0.00071 2.06088 R2 2.05991 -0.00026 -0.00007 -0.00040 -0.00048 2.05943 R3 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R4 2.86418 -0.00089 -0.00007 -0.00288 -0.00295 2.86123 R5 2.05983 -0.00026 -0.00008 -0.00041 -0.00048 2.05935 R6 2.06142 -0.00033 -0.00006 -0.00061 -0.00068 2.06075 R7 2.06143 -0.00033 -0.00006 -0.00062 -0.00069 2.06074 R8 2.86089 -0.00098 -0.00020 -0.00289 -0.00310 2.85779 R9 2.05989 -0.00024 -0.00008 -0.00037 -0.00044 2.05944 R10 2.06160 -0.00035 -0.00007 -0.00064 -0.00072 2.06088 R11 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R12 2.86418 -0.00090 -0.00007 -0.00292 -0.00299 2.86120 R13 2.06660 -0.00005 -0.00022 0.00048 0.00026 2.06687 R14 2.06660 -0.00005 -0.00022 0.00048 0.00026 2.06686 R15 2.88052 0.00028 -0.00035 0.00172 0.00136 2.88188 R16 2.75881 0.00028 0.00080 -0.00129 -0.00049 2.75832 R17 2.19193 -0.00075 -0.00007 -0.00030 -0.00038 2.19156 A1 1.92547 0.00003 0.00024 -0.00084 -0.00060 1.92487 A2 1.92197 -0.00004 0.00029 -0.00050 -0.00021 1.92176 A3 1.89933 0.00001 -0.00028 0.00067 0.00038 1.89971 A4 1.92463 0.00001 0.00024 -0.00038 -0.00014 1.92449 A5 1.90340 -0.00019 -0.00029 -0.00066 -0.00095 1.90245 A6 1.88836 0.00018 -0.00022 0.00178 0.00156 1.88992 A7 1.91943 0.00005 0.00037 -0.00078 -0.00040 1.91903 A8 1.91942 0.00005 0.00037 -0.00078 -0.00040 1.91902 A9 1.89352 -0.00013 -0.00045 0.00005 -0.00040 1.89312 A10 1.92471 0.00009 0.00028 0.00032 0.00060 1.92531 A11 1.90316 -0.00004 -0.00031 0.00060 0.00029 1.90345 A12 1.90317 -0.00004 -0.00031 0.00061 0.00030 1.90347 A13 1.92546 0.00003 0.00024 -0.00083 -0.00059 1.92486 A14 1.92467 0.00001 0.00024 -0.00041 -0.00017 1.92450 A15 1.90344 -0.00020 -0.00029 -0.00074 -0.00103 1.90241 A16 1.92198 -0.00005 0.00029 -0.00049 -0.00020 1.92178 A17 1.89932 0.00001 -0.00028 0.00068 0.00040 1.89972 A18 1.88829 0.00019 -0.00022 0.00185 0.00164 1.88993 A19 1.90286 -0.00030 0.00089 -0.00614 -0.00525 1.89761 A20 1.88186 0.00009 0.00036 -0.00113 -0.00076 1.88110 A21 1.92098 0.00070 -0.00033 0.00538 0.00506 1.92603 A22 1.88193 0.00009 0.00036 -0.00127 -0.00090 1.88103 A23 1.92110 0.00069 -0.00033 0.00513 0.00480 1.92590 A24 1.95381 -0.00128 -0.00091 -0.00240 -0.00331 1.95050 A25 1.90951 0.00004 -0.00005 0.00187 0.00182 1.91133 A26 1.91394 0.00003 -0.00004 -0.00080 -0.00084 1.91310 A27 1.92390 -0.00014 -0.00001 -0.00225 -0.00227 1.92163 A28 1.90945 0.00006 -0.00006 0.00194 0.00189 1.91134 A29 1.88264 0.00019 0.00017 0.00190 0.00207 1.88471 A30 1.92406 -0.00017 -0.00001 -0.00256 -0.00257 1.92150 A31 3.12295 0.00014 0.00003 0.00247 0.00250 3.12545 A32 3.15205 -0.00008 -0.00001 -0.00136 -0.00138 3.15068 D1 1.03664 0.00005 0.00007 -0.00530 -0.00522 1.03142 D2 3.13092 0.00016 -0.00005 -0.00225 -0.00230 3.12862 D3 -1.03085 -0.00012 -0.00009 -0.00741 -0.00750 -1.03835 D4 3.13791 -0.00002 0.00002 -0.00631 -0.00629 3.13162 D5 -1.05100 0.00009 -0.00010 -0.00326 -0.00337 -1.05437 D6 1.07042 -0.00019 -0.00014 -0.00842 -0.00857 1.06185 D7 -1.05154 -0.00001 0.00001 -0.00611 -0.00610 -1.05764 D8 1.04274 0.00010 -0.00011 -0.00306 -0.00318 1.03956 D9 -3.11903 -0.00018 -0.00015 -0.00822 -0.00837 -3.12741 D10 1.04813 0.00005 -0.00004 0.00126 0.00121 1.04934 D11 -1.04891 -0.00005 0.00007 -0.00010 -0.00003 -1.04894 D12 3.14112 0.00001 0.00001 0.00074 0.00075 -3.14131 D13 3.13847 0.00001 -0.00003 0.00070 0.00067 3.13914 D14 1.04144 -0.00008 0.00009 -0.00066 -0.00058 1.04086 D15 -1.05172 -0.00002 0.00002 0.00018 0.00021 -1.05151 D16 -1.04221 0.00008 -0.00006 0.00182 0.00176 -1.04045 D17 -3.13925 -0.00002 0.00006 0.00046 0.00052 -3.13873 D18 1.05078 0.00004 0.00000 0.00130 0.00130 1.05208 D19 1.05035 -0.00008 0.00011 0.00429 0.00440 1.05475 D20 -3.13852 0.00002 -0.00001 0.00729 0.00728 -3.13125 D21 -1.07097 0.00018 0.00016 0.00926 0.00942 -1.06156 D22 -3.13158 -0.00015 0.00006 0.00324 0.00331 -3.12827 D23 -1.03726 -0.00005 -0.00006 0.00625 0.00618 -1.03108 D24 1.03029 0.00011 0.00011 0.00822 0.00832 1.03861 D25 -1.04342 -0.00009 0.00012 0.00412 0.00424 -1.03918 D26 1.05090 0.00002 0.00000 0.00712 0.00712 1.05801 D27 3.11845 0.00018 0.00017 0.00909 0.00926 3.12770 D28 1.05860 0.00021 -0.00079 0.00419 0.00340 1.06200 D29 -1.02528 0.00013 -0.00082 0.00207 0.00126 -1.02402 D30 -3.10919 0.00004 -0.00085 0.00005 -0.00080 -3.10999 D31 3.11087 -0.00005 0.00066 -0.00431 -0.00365 3.10722 D32 1.02699 -0.00013 0.00063 -0.00642 -0.00579 1.02120 D33 -1.05692 -0.00021 0.00060 -0.00845 -0.00785 -1.06477 D34 -1.05675 0.00007 -0.00006 -0.00027 -0.00033 -1.05708 D35 -3.14064 -0.00001 -0.00009 -0.00238 -0.00247 3.14007 D36 1.05864 -0.00010 -0.00012 -0.00441 -0.00453 1.05411 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.017134 0.001800 NO RMS Displacement 0.005046 0.001200 NO Predicted change in Energy=-1.799760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344764 0.688485 1.256962 2 1 0 0.745726 0.683145 1.244677 3 1 0 -0.717518 1.712502 1.267798 4 1 0 -0.712351 0.143754 2.126355 5 6 0 -0.328884 -1.426169 -0.022467 6 1 0 -0.687995 -1.947476 0.864582 7 1 0 -0.699914 -1.920984 -0.920623 8 1 0 0.761389 -1.404229 -0.025332 9 6 0 -2.365255 -0.026040 0.019644 10 1 0 -2.732652 0.999883 0.033345 11 1 0 -2.716142 -0.541414 -0.875126 12 1 0 -2.695758 -0.557310 0.911951 13 6 0 -0.343040 0.711349 -1.233984 14 1 0 0.749960 0.674370 -1.218203 15 1 0 -0.700472 0.158875 -2.107640 16 7 0 -0.851313 -0.007397 0.011313 17 6 0 -0.803487 2.095501 -1.285556 18 7 0 -1.179593 3.192314 -1.307991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090572 0.000000 3 H 1.089804 1.789187 0.000000 4 H 1.089815 1.787256 1.788327 0.000000 5 C 2.471629 2.685078 3.415709 2.688705 0.000000 6 H 2.687016 3.019966 3.682239 2.442520 1.089760 7 H 3.417211 3.682375 4.241663 3.680675 1.090500 8 H 2.692082 2.443420 3.684204 3.032807 1.090498 9 C 2.474649 3.417872 2.701009 2.683124 2.471627 10 H 2.701151 3.696859 2.468292 3.032370 3.415691 11 H 3.417877 4.240005 3.696857 3.673353 2.684925 12 H 2.682948 3.673315 3.031848 2.429027 2.688892 13 C 2.491051 2.707391 2.720561 3.427890 2.457022 14 H 2.706485 2.462900 3.067802 3.688627 2.646876 15 H 3.424553 3.688412 3.715862 4.234039 2.645447 16 N 1.514095 2.132737 2.134175 2.124984 1.512279 17 C 2.941857 3.285863 2.583350 3.931763 3.771313 18 N 3.680364 4.064344 3.006334 4.615925 4.868948 6 7 8 9 10 6 H 0.000000 7 H 1.785441 0.000000 8 H 1.785435 1.789969 0.000000 9 C 2.686827 2.692261 3.417211 0.000000 10 H 3.682187 3.684229 4.241642 1.089810 0.000000 11 H 3.019433 2.443452 3.682367 1.090571 1.789187 12 H 2.442522 3.033368 3.680711 1.089813 1.788340 13 C 3.404750 2.674832 2.675121 2.490919 2.720225 14 H 3.644144 2.987734 2.396591 3.424529 3.714959 15 H 3.642935 2.394749 2.986025 2.707588 3.069344 16 N 2.125711 2.133832 2.133845 1.514079 2.134136 17 C 4.580622 4.034359 4.035482 2.940000 2.581000 18 N 5.601712 5.150336 5.151780 3.677799 3.002987 11 12 13 14 15 11 H 0.000000 12 H 1.787264 0.000000 13 C 2.707362 3.427800 0.000000 14 H 3.689132 4.234095 1.093739 0.000000 15 H 2.464229 3.689447 1.093737 1.777804 0.000000 16 N 2.132730 2.124977 1.525025 2.130866 2.130813 17 C 3.283295 3.930284 1.459640 2.106501 2.106408 18 N 4.060675 4.613738 2.619253 3.173527 3.173444 16 17 18 16 N 0.000000 17 C 2.471101 0.000000 18 N 3.476561 1.159723 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586915 -0.887507 1.237193 2 1 0 0.660729 -0.251398 2.119953 3 1 0 -0.362922 -1.421807 1.234813 4 1 0 1.417044 -1.593210 1.213413 5 6 0 1.975353 0.739632 -0.001195 6 1 0 2.792136 0.018216 -0.002453 7 1 0 2.026220 1.360897 -0.895976 8 1 0 2.028314 1.360133 0.893992 9 6 0 0.584281 -0.886874 -1.237454 10 1 0 -0.365733 -1.420864 -1.233477 11 1 0 0.656574 -0.250366 -2.120050 12 1 0 1.414229 -1.592850 -1.215612 13 6 0 -0.467748 1.000796 0.001341 14 1 0 -0.353409 1.626653 0.891001 15 1 0 -0.353477 1.628814 -0.886801 16 7 0 0.666740 -0.018338 -0.000004 17 6 0 -1.776174 0.353827 0.000496 18 7 0 -2.806093 -0.179300 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777003 1.7563463 1.7396600 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9154718098 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000282 -0.000381 0.001113 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393762103 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042765 -0.000024660 -0.000041475 2 1 -0.000076202 0.000014575 0.000011119 3 1 0.000023122 -0.000087148 0.000050872 4 1 0.000038363 0.000047677 -0.000041791 5 6 -0.000048133 0.000200892 -0.000030332 6 1 0.000000455 0.000051607 -0.000026563 7 1 0.000001902 0.000049136 0.000074527 8 1 -0.000080999 0.000021765 0.000016067 9 6 0.000012932 -0.000039857 -0.000031448 10 1 -0.000013059 -0.000113476 0.000036434 11 1 0.000008840 0.000045429 0.000060813 12 1 -0.000000512 0.000028213 -0.000067553 13 6 0.000323950 -0.000104924 -0.000476243 14 1 -0.000114690 0.000009160 -0.000048312 15 1 0.000068893 0.000077304 0.000064897 16 7 -0.000172782 -0.000387979 0.000492029 17 6 -0.000084006 0.000482907 -0.000085210 18 7 0.000069162 -0.000270621 0.000042170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492029 RMS 0.000151542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588948 RMS 0.000093005 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= -1.77D-05 DEPred=-1.80D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 8.4853D-01 9.8758D-02 Trust test= 9.82D-01 RLast= 3.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00249 0.04694 Eigenvalues --- 0.04814 0.04903 0.05044 0.05168 0.05336 Eigenvalues --- 0.05535 0.05815 0.05817 0.05858 0.05869 Eigenvalues --- 0.05895 0.05914 0.14262 0.14517 0.15670 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16614 Eigenvalues --- 0.23706 0.25452 0.28191 0.28519 0.28729 Eigenvalues --- 0.33615 0.37104 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37625 1.36328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43625403D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97314 0.02686 Iteration 1 RMS(Cart)= 0.00292198 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000486 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 2.06088 -0.00008 0.00002 -0.00029 -0.00027 2.06061 R2 2.05943 -0.00009 0.00001 -0.00029 -0.00028 2.05915 R3 2.05945 -0.00007 0.00002 -0.00025 -0.00024 2.05921 R4 2.86123 -0.00003 0.00008 -0.00051 -0.00043 2.86080 R5 2.05935 -0.00005 0.00001 -0.00018 -0.00017 2.05918 R6 2.06075 -0.00008 0.00002 -0.00030 -0.00029 2.06046 R7 2.06074 -0.00008 0.00002 -0.00030 -0.00028 2.06047 R8 2.85779 -0.00035 0.00008 -0.00160 -0.00152 2.85628 R9 2.05944 -0.00010 0.00001 -0.00032 -0.00031 2.05914 R10 2.06088 -0.00007 0.00002 -0.00028 -0.00026 2.06062 R11 2.05945 -0.00007 0.00002 -0.00025 -0.00024 2.05921 R12 2.86120 -0.00001 0.00008 -0.00043 -0.00035 2.86084 R13 2.06687 -0.00012 -0.00001 -0.00025 -0.00026 2.06661 R14 2.06686 -0.00011 -0.00001 -0.00025 -0.00026 2.06661 R15 2.88188 0.00059 -0.00004 0.00218 0.00215 2.88403 R16 2.75832 0.00021 0.00001 0.00060 0.00061 2.75893 R17 2.19156 -0.00028 0.00001 -0.00025 -0.00024 2.19132 A1 1.92487 -0.00002 0.00002 -0.00013 -0.00011 1.92476 A2 1.92176 -0.00002 0.00001 -0.00019 -0.00018 1.92158 A3 1.89971 0.00001 -0.00001 0.00015 0.00014 1.89985 A4 1.92449 -0.00004 0.00000 -0.00032 -0.00031 1.92418 A5 1.90245 0.00005 0.00003 0.00022 0.00025 1.90270 A6 1.88992 0.00002 -0.00004 0.00028 0.00023 1.89015 A7 1.91903 0.00002 0.00001 0.00002 0.00003 1.91905 A8 1.91902 0.00003 0.00001 0.00002 0.00004 1.91905 A9 1.89312 -0.00005 0.00001 -0.00040 -0.00039 1.89273 A10 1.92531 0.00003 -0.00002 0.00041 0.00039 1.92570 A11 1.90345 -0.00002 -0.00001 -0.00002 -0.00003 1.90343 A12 1.90347 -0.00002 -0.00001 -0.00005 -0.00006 1.90341 A13 1.92486 -0.00003 0.00002 -0.00013 -0.00012 1.92475 A14 1.92450 -0.00005 0.00000 -0.00034 -0.00033 1.92417 A15 1.90241 0.00007 0.00003 0.00032 0.00035 1.90276 A16 1.92178 -0.00002 0.00001 -0.00022 -0.00021 1.92156 A17 1.89972 0.00001 -0.00001 0.00014 0.00012 1.89984 A18 1.88993 0.00001 -0.00004 0.00025 0.00021 1.89014 A19 1.89761 -0.00005 0.00014 -0.00111 -0.00097 1.89664 A20 1.88110 0.00004 0.00002 0.00008 0.00010 1.88120 A21 1.92603 -0.00004 -0.00014 0.00038 0.00024 1.92627 A22 1.88103 0.00005 0.00002 0.00024 0.00026 1.88129 A23 1.92590 -0.00002 -0.00013 0.00066 0.00053 1.92643 A24 1.95050 0.00002 0.00009 -0.00029 -0.00021 1.95029 A25 1.91133 -0.00002 -0.00005 -0.00029 -0.00034 1.91099 A26 1.91310 0.00003 0.00002 0.00038 0.00040 1.91350 A27 1.92163 0.00000 0.00006 -0.00001 0.00005 1.92169 A28 1.91134 -0.00004 -0.00005 -0.00032 -0.00037 1.91097 A29 1.88471 -0.00001 -0.00006 -0.00010 -0.00016 1.88455 A30 1.92150 0.00004 0.00007 0.00032 0.00039 1.92188 A31 3.12545 -0.00008 -0.00007 -0.00128 -0.00135 3.12410 A32 3.15068 0.00005 0.00004 0.00074 0.00078 3.15146 D1 1.03142 0.00001 0.00014 0.00342 0.00356 1.03498 D2 3.12862 -0.00003 0.00006 0.00309 0.00315 3.13177 D3 -1.03835 0.00003 0.00020 0.00373 0.00393 -1.03442 D4 3.13162 0.00002 0.00017 0.00349 0.00366 3.13528 D5 -1.05437 -0.00002 0.00009 0.00316 0.00325 -1.05112 D6 1.06185 0.00005 0.00023 0.00380 0.00403 1.06588 D7 -1.05764 0.00002 0.00016 0.00340 0.00356 -1.05408 D8 1.03956 -0.00003 0.00009 0.00306 0.00315 1.04271 D9 -3.12741 0.00004 0.00022 0.00370 0.00393 -3.12348 D10 1.04934 0.00000 -0.00003 -0.00048 -0.00051 1.04883 D11 -1.04894 0.00000 0.00000 -0.00057 -0.00057 -1.04951 D12 -3.14131 -0.00001 -0.00002 -0.00071 -0.00074 3.14114 D13 3.13914 0.00000 -0.00002 -0.00070 -0.00072 3.13842 D14 1.04086 -0.00001 0.00002 -0.00080 -0.00078 1.04008 D15 -1.05151 -0.00002 -0.00001 -0.00094 -0.00094 -1.05246 D16 -1.04045 0.00001 -0.00005 -0.00025 -0.00029 -1.04075 D17 -3.13873 0.00001 -0.00001 -0.00034 -0.00035 -3.13909 D18 1.05208 0.00000 -0.00003 -0.00048 -0.00052 1.05156 D19 1.05475 0.00000 -0.00012 -0.00422 -0.00434 1.05041 D20 -3.13125 -0.00002 -0.00020 -0.00454 -0.00473 -3.13598 D21 -1.06156 -0.00004 -0.00025 -0.00466 -0.00492 -1.06647 D22 -3.12827 0.00002 -0.00009 -0.00411 -0.00420 -3.13247 D23 -1.03108 -0.00001 -0.00017 -0.00442 -0.00459 -1.03567 D24 1.03861 -0.00002 -0.00022 -0.00455 -0.00478 1.03384 D25 -1.03918 0.00001 -0.00011 -0.00415 -0.00426 -1.04344 D26 1.05801 -0.00002 -0.00019 -0.00447 -0.00466 1.05336 D27 3.12770 -0.00003 -0.00025 -0.00459 -0.00484 3.12286 D28 1.06200 -0.00002 -0.00009 0.00348 0.00339 1.06540 D29 -1.02402 0.00001 -0.00003 0.00390 0.00387 -1.02016 D30 -3.10999 0.00004 0.00002 0.00416 0.00419 -3.10580 D31 3.10722 -0.00003 0.00010 0.00235 0.00245 3.10967 D32 1.02120 0.00000 0.00016 0.00277 0.00292 1.02412 D33 -1.06477 0.00003 0.00021 0.00303 0.00324 -1.06153 D34 -1.05708 -0.00001 0.00001 0.00315 0.00315 -1.05393 D35 3.14007 0.00002 0.00007 0.00356 0.00363 -3.13948 D36 1.05411 0.00005 0.00012 0.00382 0.00395 1.05806 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.009534 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-1.975422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345487 0.689117 1.256345 2 1 0 0.744852 0.687353 1.242339 3 1 0 -0.721402 1.711802 1.268743 4 1 0 -0.709686 0.142898 2.126072 5 6 0 -0.329073 -1.425315 -0.021246 6 1 0 -0.687727 -1.945494 0.866540 7 1 0 -0.700410 -1.921183 -0.918511 8 1 0 0.761041 -1.402829 -0.024387 9 6 0 -2.365593 -0.027358 0.019497 10 1 0 -2.734097 0.997934 0.037200 11 1 0 -2.716120 -0.539538 -0.877075 12 1 0 -2.695895 -0.562218 0.909580 13 6 0 -0.343092 0.710857 -1.235404 14 1 0 0.749688 0.670871 -1.221405 15 1 0 -0.702414 0.159439 -2.108783 16 7 0 -0.851853 -0.007499 0.011309 17 6 0 -0.800248 2.096488 -1.285635 18 7 0 -1.174548 3.193837 -1.305473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090430 0.000000 3 H 1.089657 1.788881 0.000000 4 H 1.089688 1.786923 1.787907 0.000000 5 C 2.470493 2.685765 3.414601 2.686100 0.000000 6 H 2.685191 3.020826 3.679500 2.438910 1.089671 7 H 3.416085 3.682732 4.240649 3.678315 1.090348 8 H 2.690896 2.444120 3.683851 3.029321 1.090351 9 C 2.474663 3.417751 2.699751 2.684897 2.470497 10 H 2.699471 3.694849 2.465207 3.031949 3.414629 11 H 3.417745 4.239753 3.694857 3.675649 2.686082 12 H 2.685238 3.675717 3.032950 2.433530 2.685744 13 C 2.491846 2.706176 2.723190 3.428774 2.457154 14 H 2.709057 2.463805 3.073838 3.689734 2.645394 15 H 3.425207 3.688264 3.717240 4.234894 2.647384 16 N 1.513868 2.132538 2.134046 2.124865 1.511477 17 C 2.940946 3.280800 2.584385 3.932488 3.771443 18 N 3.677482 4.056834 3.004721 4.615174 4.868330 6 7 8 9 10 6 H 0.000000 7 H 1.785262 0.000000 8 H 1.785264 1.789969 0.000000 9 C 2.685510 2.690588 3.416093 0.000000 10 H 3.679566 3.683817 4.240690 1.089648 0.000000 11 H 3.021802 2.444125 3.682798 1.090431 1.788866 12 H 2.438862 3.028310 3.678224 1.089689 1.787898 13 C 3.404871 2.675020 2.674573 2.492037 2.723755 14 H 3.642945 2.985511 2.394414 3.425250 3.718577 15 H 3.644655 2.397027 2.987824 2.707514 3.071816 16 N 2.124661 2.132999 2.132991 1.513892 2.134106 17 C 4.580627 4.035645 4.034054 2.943535 2.587757 18 N 5.600657 5.151502 5.149468 3.681064 3.009477 11 12 13 14 15 11 H 0.000000 12 H 1.786913 0.000000 13 C 2.706132 3.428900 0.000000 14 H 3.687205 4.234814 1.093600 0.000000 15 H 2.461846 3.688532 1.093602 1.776965 0.000000 16 N 2.132554 2.124875 1.526161 2.131831 2.131899 17 C 3.284223 3.934611 1.459962 2.106848 2.106966 18 N 4.061780 4.618322 2.619431 3.174131 3.174238 16 17 18 16 N 0.000000 17 C 2.472143 0.000000 18 N 3.476578 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584586 -0.886413 1.237517 2 1 0 0.652436 -0.249413 2.119937 3 1 0 -0.363218 -1.423987 1.231727 4 1 0 1.416970 -1.589397 1.218258 5 6 0 1.974621 0.739564 0.001662 6 1 0 2.791230 0.018088 0.003479 7 1 0 2.027912 1.359613 -0.893635 8 1 0 2.024955 1.360774 0.896330 9 6 0 0.588262 -0.887313 -1.237143 10 1 0 -0.359217 -1.425460 -1.233476 11 1 0 0.658020 -0.250863 -2.119813 12 1 0 1.421021 -1.589776 -1.215269 13 6 0 -0.468532 1.001482 -0.001874 14 1 0 -0.354218 1.630281 0.885541 15 1 0 -0.354126 1.627248 -0.891421 16 7 0 0.666885 -0.018318 0.000006 17 6 0 -1.777061 0.353995 -0.000698 18 7 0 -2.805887 -0.180967 0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4771428 1.7562411 1.7394873 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9081361940 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 0.000542 -0.000250 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763425 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017343 0.000063171 -0.000015286 2 1 0.000021116 -0.000003104 0.000003887 3 1 0.000013585 0.000007948 0.000019227 4 1 -0.000023316 -0.000021916 0.000010571 5 6 0.000006967 0.000016793 -0.000031465 6 1 0.000009040 -0.000038978 0.000000830 7 1 0.000012378 -0.000036163 -0.000011811 8 1 0.000017116 -0.000035821 0.000001599 9 6 0.000003224 0.000065524 -0.000067460 10 1 -0.000016545 0.000016410 -0.000008932 11 1 -0.000007116 -0.000016433 -0.000009878 12 1 0.000007990 -0.000002035 0.000034074 13 6 0.000104642 0.000004495 -0.000165461 14 1 -0.000032901 0.000043967 0.000071529 15 1 -0.000061154 0.000028443 0.000051882 16 7 -0.000050537 -0.000011549 0.000110250 17 6 -0.000013538 -0.000104044 0.000004357 18 7 -0.000008293 0.000023292 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165461 RMS 0.000043923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105087 RMS 0.000028228 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= -1.32D-06 DEPred=-1.98D-06 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2314D-02 Trust test= 6.69D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00315 0.04545 Eigenvalues --- 0.04816 0.04901 0.05044 0.05265 0.05502 Eigenvalues --- 0.05753 0.05815 0.05840 0.05872 0.05887 Eigenvalues --- 0.05908 0.05956 0.14241 0.14425 0.15097 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.16329 0.16712 Eigenvalues --- 0.21876 0.25654 0.28384 0.28554 0.29909 Eigenvalues --- 0.33692 0.36699 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37261 0.37983 1.36111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.76375042D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76072 0.24658 -0.00730 Iteration 1 RMS(Cart)= 0.00208980 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000265 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 2.06061 0.00002 0.00006 -0.00004 0.00001 2.06063 R2 2.05915 0.00000 0.00006 -0.00009 -0.00003 2.05913 R3 2.05921 0.00003 0.00005 -0.00002 0.00003 2.05924 R4 2.86080 0.00005 0.00008 0.00001 0.00009 2.86089 R5 2.05918 0.00002 0.00004 -0.00002 0.00001 2.05919 R6 2.06046 0.00002 0.00006 -0.00005 0.00001 2.06047 R7 2.06047 0.00002 0.00006 -0.00006 0.00000 2.06047 R8 2.85628 0.00011 0.00034 -0.00023 0.00011 2.85638 R9 2.05914 0.00002 0.00007 -0.00006 0.00001 2.05914 R10 2.06062 0.00002 0.00006 -0.00005 0.00001 2.06063 R11 2.05921 0.00003 0.00005 -0.00002 0.00003 2.05924 R12 2.86084 0.00001 0.00006 -0.00005 0.00001 2.86086 R13 2.06661 -0.00003 0.00006 -0.00017 -0.00011 2.06650 R14 2.06661 -0.00004 0.00006 -0.00017 -0.00011 2.06650 R15 2.88403 0.00002 -0.00050 0.00083 0.00033 2.88435 R16 2.75893 -0.00007 -0.00015 0.00006 -0.00009 2.75884 R17 2.19132 0.00003 0.00005 -0.00007 -0.00001 2.19131 A1 1.92476 -0.00001 0.00002 -0.00004 -0.00002 1.92475 A2 1.92158 0.00001 0.00004 -0.00007 -0.00002 1.92156 A3 1.89985 0.00000 -0.00003 0.00006 0.00002 1.89988 A4 1.92418 0.00000 0.00007 -0.00013 -0.00006 1.92412 A5 1.90270 0.00004 -0.00007 0.00033 0.00026 1.90296 A6 1.89015 -0.00004 -0.00004 -0.00014 -0.00018 1.88997 A7 1.91905 -0.00004 -0.00001 -0.00014 -0.00015 1.91890 A8 1.91905 -0.00004 -0.00001 -0.00014 -0.00015 1.91890 A9 1.89273 0.00004 0.00009 0.00006 0.00015 1.89288 A10 1.92570 -0.00004 -0.00009 -0.00005 -0.00014 1.92557 A11 1.90343 0.00003 0.00001 0.00013 0.00014 1.90356 A12 1.90341 0.00004 0.00002 0.00015 0.00016 1.90357 A13 1.92475 -0.00001 0.00002 -0.00002 0.00000 1.92475 A14 1.92417 0.00000 0.00008 -0.00013 -0.00005 1.92412 A15 1.90276 0.00002 -0.00009 0.00024 0.00015 1.90291 A16 1.92156 0.00001 0.00005 -0.00004 0.00001 1.92157 A17 1.89984 0.00000 -0.00003 0.00007 0.00004 1.89989 A18 1.89014 -0.00003 -0.00004 -0.00011 -0.00015 1.88999 A19 1.89664 0.00008 0.00019 0.00042 0.00061 1.89725 A20 1.88120 -0.00003 -0.00003 0.00003 0.00000 1.88120 A21 1.92627 0.00004 -0.00002 0.00010 0.00008 1.92635 A22 1.88129 -0.00004 -0.00007 -0.00009 -0.00016 1.88113 A23 1.92643 0.00001 -0.00009 -0.00012 -0.00021 1.92622 A24 1.95029 -0.00006 0.00002 -0.00031 -0.00029 1.95000 A25 1.91099 0.00000 0.00009 0.00000 0.00010 1.91108 A26 1.91350 0.00001 -0.00010 0.00027 0.00016 1.91367 A27 1.92169 0.00002 -0.00003 0.00008 0.00005 1.92173 A28 1.91097 0.00003 0.00010 0.00003 0.00013 1.91110 A29 1.88455 -0.00001 0.00005 -0.00019 -0.00014 1.88441 A30 1.92188 -0.00004 -0.00011 -0.00019 -0.00030 1.92158 A31 3.12410 -0.00001 0.00034 -0.00066 -0.00032 3.12379 A32 3.15146 0.00000 -0.00020 0.00034 0.00015 3.15160 D1 1.03498 -0.00002 -0.00089 0.00019 -0.00070 1.03428 D2 3.13177 0.00001 -0.00077 0.00039 -0.00038 3.13139 D3 -1.03442 -0.00002 -0.00099 0.00038 -0.00062 -1.03504 D4 3.13528 -0.00001 -0.00092 0.00037 -0.00055 3.13473 D5 -1.05112 0.00002 -0.00080 0.00057 -0.00023 -1.05135 D6 1.06588 -0.00001 -0.00103 0.00056 -0.00047 1.06541 D7 -1.05408 -0.00001 -0.00090 0.00032 -0.00058 -1.05466 D8 1.04271 0.00002 -0.00078 0.00052 -0.00026 1.04245 D9 -3.12348 -0.00001 -0.00100 0.00050 -0.00050 -3.12397 D10 1.04883 0.00001 0.00013 0.00063 0.00076 1.04959 D11 -1.04951 -0.00002 0.00014 0.00029 0.00042 -1.04909 D12 3.14114 0.00002 0.00018 0.00061 0.00079 -3.14125 D13 3.13842 0.00001 0.00018 0.00057 0.00075 3.13916 D14 1.04008 -0.00002 0.00018 0.00022 0.00041 1.04049 D15 -1.05246 0.00002 0.00023 0.00055 0.00078 -1.05168 D16 -1.04075 0.00000 0.00008 0.00068 0.00076 -1.03998 D17 -3.13909 -0.00002 0.00009 0.00034 0.00042 -3.13866 D18 1.05156 0.00002 0.00013 0.00066 0.00079 1.05236 D19 1.05041 0.00000 0.00107 0.00042 0.00149 1.05190 D20 -3.13598 0.00001 0.00119 0.00061 0.00180 -3.13418 D21 -1.06647 0.00000 0.00125 0.00028 0.00152 -1.06495 D22 -3.13247 0.00000 0.00103 0.00059 0.00162 -3.13085 D23 -1.03567 0.00002 0.00114 0.00077 0.00192 -1.03375 D24 1.03384 0.00001 0.00120 0.00044 0.00164 1.03548 D25 -1.04344 0.00000 0.00105 0.00051 0.00156 -1.04188 D26 1.05336 0.00002 0.00117 0.00069 0.00186 1.05522 D27 3.12286 0.00000 0.00123 0.00036 0.00159 3.12445 D28 1.06540 -0.00003 -0.00079 -0.00293 -0.00371 1.06168 D29 -1.02016 -0.00003 -0.00092 -0.00286 -0.00378 -1.02393 D30 -3.10580 -0.00004 -0.00101 -0.00267 -0.00368 -3.10948 D31 3.10967 0.00003 -0.00061 -0.00247 -0.00308 3.10659 D32 1.02412 0.00003 -0.00074 -0.00240 -0.00314 1.02098 D33 -1.06153 0.00002 -0.00083 -0.00221 -0.00304 -1.06457 D34 -1.05393 -0.00002 -0.00076 -0.00287 -0.00363 -1.05755 D35 -3.13948 -0.00002 -0.00089 -0.00280 -0.00369 3.14002 D36 1.05806 -0.00003 -0.00098 -0.00261 -0.00359 1.05447 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010016 0.001800 NO RMS Displacement 0.002090 0.001200 NO Predicted change in Energy=-4.149980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344573 0.688436 1.256912 2 1 0 0.745774 0.685430 1.243177 3 1 0 -0.719299 1.711538 1.269734 4 1 0 -0.709595 0.142269 2.126347 5 6 0 -0.329570 -1.425572 -0.021730 6 1 0 -0.689010 -1.946329 0.865409 7 1 0 -0.700638 -1.920655 -0.919549 8 1 0 0.760567 -1.403962 -0.024213 9 6 0 -2.365240 -0.026098 0.019478 10 1 0 -2.733130 0.999439 0.035888 11 1 0 -2.716007 -0.539178 -0.876492 12 1 0 -2.695986 -0.559628 0.910212 13 6 0 -0.342298 0.711153 -1.235053 14 1 0 0.750493 0.673791 -1.219200 15 1 0 -0.699457 0.158391 -2.108397 16 7 0 -0.851476 -0.007392 0.011593 17 6 0 -0.802770 2.095578 -1.286852 18 7 0 -1.179848 3.191951 -1.307557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090438 0.000000 3 H 1.089643 1.788866 0.000000 4 H 1.089704 1.786927 1.787871 0.000000 5 C 2.470664 2.685644 3.414854 2.686407 0.000000 6 H 2.685869 3.021170 3.680270 2.439801 1.089679 7 H 3.416302 3.682549 4.241006 3.678752 1.090356 8 H 2.690863 2.443779 3.683835 3.029375 1.090354 9 C 2.474852 3.417911 2.700304 2.684847 2.470663 10 H 2.700524 3.695798 2.466775 3.033060 3.414835 11 H 3.417915 4.239881 3.695788 3.675201 2.685404 12 H 2.684587 3.675153 3.032283 2.432570 2.686690 13 C 2.492070 2.706693 2.723391 3.428928 2.457216 14 H 2.707492 2.462409 3.071156 3.688774 2.647224 15 H 3.425229 3.687752 3.718122 4.234787 2.645739 16 N 1.513918 2.132606 2.134271 2.124786 1.511532 17 C 2.942911 3.284441 2.586617 3.933703 3.771332 18 N 3.679915 4.061639 3.007683 4.616643 4.868043 6 7 8 9 10 6 H 0.000000 7 H 1.785180 0.000000 8 H 1.785178 1.789893 0.000000 9 C 2.685634 2.691099 3.416297 0.000000 10 H 3.680228 3.683861 4.240975 1.089651 0.000000 11 H 3.020432 2.443776 3.682498 1.090436 1.788875 12 H 2.439857 3.030154 3.678833 1.089704 1.787879 13 C 3.405049 2.674764 2.675100 2.491923 2.722954 14 H 3.644556 2.987762 2.396905 3.425194 3.717112 15 H 3.643279 2.394952 2.986042 2.708638 3.072644 16 N 2.124823 2.133155 2.133160 1.513900 2.134226 17 C 4.580630 4.034286 4.035475 2.940972 2.584076 18 N 5.600412 5.149654 5.151175 3.677229 3.004103 11 12 13 14 15 11 H 0.000000 12 H 1.786934 0.000000 13 C 2.706730 3.428833 0.000000 14 H 3.688544 4.234848 1.093544 0.000000 15 H 2.463872 3.689672 1.093544 1.777263 0.000000 16 N 2.132596 2.124782 1.526334 2.131939 2.131889 17 C 3.281891 3.932108 1.459914 2.106817 2.106728 18 N 4.057946 4.614273 2.619371 3.174138 3.174052 16 17 18 16 N 0.000000 17 C 2.472006 0.000000 18 N 3.476173 1.159591 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587405 -0.887216 1.237280 2 1 0 0.658237 -0.250791 2.119890 3 1 0 -0.360678 -1.424292 1.234030 4 1 0 1.419334 -1.590679 1.215157 5 6 0 1.974777 0.739265 -0.001241 6 1 0 2.791391 0.017781 -0.002606 7 1 0 2.025728 1.360380 -0.895947 8 1 0 2.027942 1.359496 0.893945 9 6 0 0.584647 -0.886528 -1.237571 10 1 0 -0.363691 -1.423157 -1.232742 11 1 0 0.654064 -0.249683 -2.119989 12 1 0 1.416283 -1.590395 -1.217411 13 6 0 -0.468372 1.001795 0.001407 14 1 0 -0.353918 1.627620 0.890836 15 1 0 -0.353992 1.629893 -0.886426 16 7 0 0.666879 -0.018449 -0.000005 17 6 0 -1.776858 0.354329 0.000528 18 7 0 -2.805492 -0.180986 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766396 1.7564618 1.7397248 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9086973132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000373 -0.000552 0.000083 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763719 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004146 0.000016378 -0.000023570 2 1 0.000013183 -0.000006574 -0.000002991 3 1 -0.000010937 0.000018736 -0.000010746 4 1 -0.000012993 -0.000008904 0.000012646 5 6 0.000003697 0.000002884 0.000000169 6 1 0.000002353 -0.000018039 0.000011518 7 1 -0.000001278 -0.000014922 -0.000008441 8 1 0.000018642 -0.000007063 -0.000004304 9 6 -0.000009929 0.000006459 0.000000181 10 1 -0.000001793 0.000007177 0.000002383 11 1 0.000000249 -0.000008923 -0.000013776 12 1 -0.000000348 -0.000011337 0.000017326 13 6 0.000032643 0.000009276 -0.000064933 14 1 -0.000005418 0.000009511 0.000034957 15 1 -0.000036185 0.000002699 0.000018125 16 7 -0.000021061 0.000018146 0.000006522 17 6 0.000036046 -0.000058217 0.000032845 18 7 -0.000011019 0.000042714 -0.000007913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064933 RMS 0.000019769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044557 RMS 0.000014151 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.95D-07 DEPred=-4.15D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00252 0.00496 0.04373 Eigenvalues --- 0.04807 0.05010 0.05045 0.05280 0.05463 Eigenvalues --- 0.05764 0.05790 0.05824 0.05839 0.05871 Eigenvalues --- 0.05907 0.05931 0.13074 0.14578 0.14852 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16114 0.16178 0.16930 Eigenvalues --- 0.21650 0.25482 0.28353 0.28663 0.30103 Eigenvalues --- 0.33383 0.36494 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37252 Eigenvalues --- 0.37274 0.38012 1.36663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.59686789D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66034 0.25040 0.08615 0.00311 Iteration 1 RMS(Cart)= 0.00103093 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06063 0.00001 0.00002 0.00000 0.00002 2.06065 R2 2.05913 0.00002 0.00004 -0.00001 0.00003 2.05915 R3 2.05924 0.00002 0.00001 0.00003 0.00004 2.05928 R4 2.86089 -0.00001 0.00002 -0.00002 -0.00001 2.86088 R5 2.05919 0.00002 0.00001 0.00002 0.00003 2.05922 R6 2.06047 0.00001 0.00002 0.00000 0.00003 2.06050 R7 2.06047 0.00002 0.00003 0.00000 0.00003 2.06050 R8 2.85638 0.00004 0.00011 0.00001 0.00012 2.85650 R9 2.05914 0.00001 0.00003 -0.00002 0.00001 2.05915 R10 2.06063 0.00002 0.00002 0.00000 0.00003 2.06065 R11 2.05924 0.00002 0.00001 0.00003 0.00004 2.05928 R12 2.86086 0.00001 0.00004 -0.00001 0.00003 2.86089 R13 2.06650 -0.00001 0.00006 -0.00010 -0.00004 2.06646 R14 2.06650 0.00000 0.00006 -0.00010 -0.00004 2.06646 R15 2.88435 0.00000 -0.00031 0.00040 0.00010 2.88445 R16 2.75884 -0.00002 -0.00002 -0.00004 -0.00006 2.75877 R17 2.19131 0.00004 0.00003 -0.00001 0.00001 2.19132 A1 1.92475 0.00001 0.00002 0.00002 0.00003 1.92478 A2 1.92156 0.00001 0.00003 0.00000 0.00003 1.92158 A3 1.89988 0.00000 -0.00002 0.00002 -0.00001 1.89987 A4 1.92412 0.00001 0.00005 -0.00005 0.00000 1.92412 A5 1.90296 -0.00002 -0.00011 0.00011 0.00000 1.90296 A6 1.88997 0.00000 0.00004 -0.00010 -0.00006 1.88991 A7 1.91890 -0.00001 0.00005 -0.00013 -0.00008 1.91883 A8 1.91890 -0.00001 0.00005 -0.00012 -0.00007 1.91883 A9 1.89288 0.00002 -0.00001 0.00013 0.00011 1.89299 A10 1.92557 -0.00001 0.00001 -0.00010 -0.00009 1.92548 A11 1.90356 0.00001 -0.00005 0.00012 0.00007 1.90364 A12 1.90357 0.00001 -0.00005 0.00011 0.00006 1.90363 A13 1.92475 0.00000 0.00001 0.00002 0.00003 1.92478 A14 1.92412 0.00000 0.00005 -0.00005 0.00000 1.92412 A15 1.90291 0.00000 -0.00008 0.00014 0.00006 1.90297 A16 1.92157 0.00001 0.00002 -0.00001 0.00001 1.92158 A17 1.89989 -0.00001 -0.00003 0.00001 -0.00002 1.89987 A18 1.88999 -0.00001 0.00003 -0.00011 -0.00008 1.88991 A19 1.89725 0.00004 -0.00011 0.00053 0.00043 1.89768 A20 1.88120 -0.00003 -0.00001 -0.00015 -0.00015 1.88104 A21 1.92635 0.00000 -0.00006 -0.00003 -0.00009 1.92625 A22 1.88113 -0.00002 0.00003 -0.00011 -0.00008 1.88105 A23 1.92622 0.00002 0.00001 0.00004 0.00005 1.92627 A24 1.95000 -0.00001 0.00013 -0.00027 -0.00015 1.94986 A25 1.91108 0.00002 -0.00001 0.00010 0.00009 1.91117 A26 1.91367 0.00000 -0.00009 0.00012 0.00004 1.91370 A27 1.92173 -0.00002 -0.00001 -0.00014 -0.00016 1.92158 A28 1.91110 -0.00001 -0.00002 0.00009 0.00007 1.91117 A29 1.88441 0.00000 0.00005 -0.00011 -0.00006 1.88436 A30 1.92158 0.00002 0.00008 -0.00006 0.00002 1.92160 A31 3.12379 0.00001 0.00022 -0.00013 0.00009 3.12388 A32 3.15160 -0.00001 -0.00011 0.00007 -0.00004 3.15156 D1 1.03428 0.00000 -0.00006 -0.00087 -0.00093 1.03335 D2 3.13139 0.00000 -0.00015 -0.00062 -0.00077 3.13062 D3 -1.03504 0.00000 -0.00012 -0.00071 -0.00083 -1.03586 D4 3.13473 0.00000 -0.00012 -0.00077 -0.00089 3.13383 D5 -1.05135 0.00000 -0.00020 -0.00053 -0.00073 -1.05208 D6 1.06541 0.00000 -0.00017 -0.00061 -0.00079 1.06463 D7 -1.05466 -0.00001 -0.00010 -0.00082 -0.00093 -1.05558 D8 1.04245 -0.00001 -0.00018 -0.00058 -0.00076 1.04169 D9 -3.12397 0.00000 -0.00016 -0.00066 -0.00082 -3.12479 D10 1.04959 0.00001 -0.00022 0.00000 -0.00021 1.04938 D11 -1.04909 0.00000 -0.00009 -0.00026 -0.00035 -1.04944 D12 -3.14125 -0.00001 -0.00021 -0.00018 -0.00038 3.14155 D13 3.13916 0.00001 -0.00019 -0.00001 -0.00020 3.13897 D14 1.04049 0.00000 -0.00007 -0.00027 -0.00034 1.04015 D15 -1.05168 -0.00001 -0.00018 -0.00019 -0.00037 -1.05205 D16 -1.03998 0.00000 -0.00024 0.00001 -0.00022 -1.04021 D17 -3.13866 0.00000 -0.00011 -0.00025 -0.00037 -3.13903 D18 1.05236 -0.00002 -0.00023 -0.00017 -0.00040 1.05196 D19 1.05190 -0.00001 -0.00013 0.00024 0.00010 1.05201 D20 -3.13418 0.00000 -0.00021 0.00049 0.00028 -3.13390 D21 -1.06495 0.00000 -0.00011 0.00037 0.00026 -1.06468 D22 -3.13085 -0.00001 -0.00018 0.00035 0.00016 -3.13069 D23 -1.03375 0.00000 -0.00026 0.00060 0.00034 -1.03341 D24 1.03548 0.00001 -0.00016 0.00048 0.00032 1.03581 D25 -1.04188 -0.00001 -0.00016 0.00028 0.00012 -1.04176 D26 1.05522 0.00000 -0.00024 0.00053 0.00030 1.05551 D27 3.12445 0.00000 -0.00014 0.00042 0.00028 3.12473 D28 1.06168 0.00000 0.00095 0.00055 0.00149 1.06318 D29 -1.02393 -0.00001 0.00093 0.00058 0.00151 -1.02242 D30 -3.10948 -0.00001 0.00088 0.00057 0.00145 -3.10803 D31 3.10659 0.00002 0.00084 0.00104 0.00187 3.10847 D32 1.02098 0.00001 0.00082 0.00107 0.00189 1.02287 D33 -1.06457 0.00001 0.00077 0.00106 0.00183 -1.06274 D34 -1.05755 0.00002 0.00095 0.00085 0.00180 -1.05575 D35 3.14002 0.00002 0.00094 0.00088 0.00182 -3.14135 D36 1.05447 0.00002 0.00088 0.00087 0.00175 1.05622 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004228 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-1.214726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344948 0.688874 1.256581 2 1 0 0.745415 0.685486 1.243203 3 1 0 -0.719364 1.712113 1.268723 4 1 0 -0.710473 0.143269 2.126182 5 6 0 -0.329208 -1.425530 -0.021637 6 1 0 -0.688104 -1.946308 0.865730 7 1 0 -0.700330 -1.921053 -0.919206 8 1 0 0.760937 -1.403564 -0.024493 9 6 0 -2.365447 -0.026658 0.019372 10 1 0 -2.733717 0.998755 0.035355 11 1 0 -2.716032 -0.540279 -0.876376 12 1 0 -2.695961 -0.559931 0.910372 13 6 0 -0.342667 0.711050 -1.235290 14 1 0 0.750073 0.672634 -1.220026 15 1 0 -0.701250 0.159074 -2.108520 16 7 0 -0.851673 -0.007486 0.011493 17 6 0 -0.801703 2.095959 -1.285931 18 7 0 -1.177611 3.192758 -1.305823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 H 1.089657 1.788908 0.000000 4 H 1.089724 1.786970 1.787900 0.000000 5 C 2.470788 2.685335 3.414975 2.686935 0.000000 6 H 2.686021 3.020563 3.680682 2.440404 1.089695 7 H 3.416441 3.682423 4.241143 3.679119 1.090369 8 H 2.691176 2.443650 3.683903 3.030370 1.090370 9 C 2.474892 3.417949 2.700701 2.684485 2.470788 10 H 2.700674 3.696132 2.467325 3.032644 3.414977 11 H 3.417948 4.239898 3.696133 3.674896 2.685364 12 H 2.684518 3.674902 3.032743 2.432045 2.686898 13 C 2.491971 2.706937 2.722886 3.428870 2.457257 14 H 2.707935 2.463267 3.071421 3.689245 2.646370 15 H 3.425135 3.688360 3.717261 4.234742 2.646596 16 N 1.513913 2.132607 2.134280 2.124752 1.511595 17 C 2.941578 3.283219 2.584641 3.932408 3.771284 18 N 3.678135 4.059800 3.005093 4.614787 4.868009 6 7 8 9 10 6 H 0.000000 7 H 1.785156 0.000000 8 H 1.785157 1.789862 0.000000 9 C 2.686048 2.691148 3.416441 0.000000 10 H 3.680686 3.683902 4.241147 1.089656 0.000000 11 H 3.020653 2.443651 3.682429 1.090450 1.788908 12 H 2.440394 3.030273 3.679107 1.089725 1.787898 13 C 3.405167 2.675033 2.674989 2.491993 2.722946 14 H 3.643842 2.986867 2.395833 3.425139 3.717409 15 H 3.644032 2.396122 2.987139 2.707762 3.071187 16 N 2.124972 2.133272 2.133270 1.513915 2.134286 17 C 4.580663 4.034991 4.034815 2.941872 2.585021 18 N 5.600470 5.150567 5.150335 3.678551 3.005641 11 12 13 14 15 11 H 0.000000 12 H 1.786969 0.000000 13 C 2.706937 3.428885 0.000000 14 H 3.688243 4.234732 1.093522 0.000000 15 H 2.463052 3.689112 1.093522 1.777500 0.000000 16 N 2.132608 2.124753 1.526385 2.131852 2.131860 17 C 3.283617 3.932646 1.459881 2.106706 2.106720 18 N 4.060386 4.615147 2.619347 3.174012 3.174032 16 17 18 16 N 0.000000 17 C 2.471899 0.000000 18 N 3.476078 1.159599 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585624 -0.886863 1.237454 2 1 0 0.656261 -0.250242 2.119953 3 1 0 -0.362911 -1.423163 1.233536 4 1 0 1.417006 -1.591030 1.216174 5 6 0 1.974882 0.739166 0.000204 6 1 0 2.791552 0.017719 0.000394 7 1 0 2.027199 1.359832 -0.894749 8 1 0 2.026865 1.359925 0.895113 9 6 0 0.586049 -0.886927 -1.237438 10 1 0 -0.362453 -1.423286 -1.233789 11 1 0 0.656921 -0.250343 -2.119945 12 1 0 1.417468 -1.591043 -1.215871 13 6 0 -0.468289 1.001893 -0.000201 14 1 0 -0.353824 1.628796 0.888438 15 1 0 -0.353808 1.628480 -0.889061 16 7 0 0.666889 -0.018509 0.000001 17 6 0 -1.776721 0.354392 -0.000081 18 7 0 -2.805395 -0.180864 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765412 1.7565343 1.7398015 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9089706119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 0.000273 0.000043 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763824 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003260 -0.000013421 0.000008203 2 1 0.000005203 -0.000001660 -0.000003248 3 1 -0.000008477 0.000003385 -0.000005104 4 1 0.000001141 -0.000002900 0.000006635 5 6 -0.000004853 -0.000001300 0.000007642 6 1 -0.000005205 -0.000000899 0.000008382 7 1 -0.000004687 0.000001711 -0.000007937 8 1 0.000006598 0.000005501 0.000000160 9 6 0.000003716 -0.000010230 0.000007718 10 1 0.000006159 0.000010775 0.000002698 11 1 0.000001784 -0.000003070 -0.000004900 12 1 -0.000004651 -0.000003930 0.000003506 13 6 0.000002659 0.000001986 -0.000005101 14 1 0.000005618 -0.000000300 0.000006242 15 1 -0.000006095 -0.000005110 -0.000001086 16 7 0.000005606 0.000013400 -0.000014387 17 6 0.000004848 -0.000018624 -0.000004592 18 7 -0.000006104 0.000024686 -0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024686 RMS 0.000007305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025852 RMS 0.000006295 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= -1.04D-07 DEPred=-1.21D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 5.90D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00290 0.00529 0.04630 Eigenvalues --- 0.04796 0.05013 0.05044 0.05289 0.05443 Eigenvalues --- 0.05782 0.05793 0.05829 0.05838 0.05870 Eigenvalues --- 0.05914 0.05940 0.12620 0.14529 0.14987 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16149 0.16211 0.16970 Eigenvalues --- 0.21700 0.25761 0.28355 0.28670 0.30783 Eigenvalues --- 0.33161 0.36657 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37253 Eigenvalues --- 0.37279 0.37679 1.36511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.06899948D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.78530 0.15408 0.04770 0.00487 0.00805 Iteration 1 RMS(Cart)= 0.00024630 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 0.00001 0.00000 0.00001 0.00001 2.06067 R2 2.05915 0.00001 0.00000 0.00001 0.00002 2.05917 R3 2.05928 0.00001 0.00000 0.00002 0.00002 2.05930 R4 2.86088 0.00000 0.00003 -0.00003 -0.00001 2.86087 R5 2.05922 0.00001 0.00000 0.00002 0.00002 2.05925 R6 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R7 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R8 2.85650 -0.00001 0.00001 -0.00001 0.00001 2.85651 R9 2.05915 0.00001 0.00001 0.00001 0.00002 2.05917 R10 2.06065 0.00000 0.00000 0.00001 0.00001 2.06067 R11 2.05928 0.00001 0.00000 0.00002 0.00002 2.05930 R12 2.86089 -0.00001 0.00002 -0.00004 -0.00001 2.86087 R13 2.06646 0.00001 0.00002 -0.00001 0.00001 2.06647 R14 2.06646 0.00001 0.00002 -0.00001 0.00001 2.06647 R15 2.88445 0.00001 -0.00008 0.00008 0.00000 2.88445 R16 2.75877 0.00001 0.00002 0.00000 0.00002 2.75879 R17 2.19132 0.00003 0.00000 0.00001 0.00002 2.19134 A1 1.92478 0.00001 0.00000 0.00003 0.00003 1.92481 A2 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A3 1.89987 0.00000 -0.00001 -0.00002 -0.00002 1.89985 A4 1.92412 0.00000 0.00001 0.00001 0.00002 1.92413 A5 1.90296 -0.00001 -0.00001 -0.00006 -0.00007 1.90289 A6 1.88991 0.00001 0.00001 0.00002 0.00003 1.88994 A7 1.91883 0.00001 0.00003 0.00000 0.00003 1.91885 A8 1.91883 0.00000 0.00003 0.00000 0.00002 1.91885 A9 1.89299 0.00000 -0.00002 0.00003 0.00000 1.89299 A10 1.92548 0.00001 0.00002 -0.00001 0.00001 1.92549 A11 1.90364 -0.00001 -0.00003 -0.00001 -0.00003 1.90360 A12 1.90363 -0.00001 -0.00002 -0.00001 -0.00003 1.90360 A13 1.92478 0.00001 0.00000 0.00003 0.00003 1.92481 A14 1.92412 0.00000 0.00001 0.00001 0.00002 1.92413 A15 1.90297 -0.00001 -0.00002 -0.00006 -0.00008 1.90289 A16 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A17 1.89987 0.00000 0.00000 -0.00002 -0.00002 1.89985 A18 1.88991 0.00001 0.00001 0.00002 0.00003 1.88994 A19 1.89768 0.00001 -0.00007 0.00014 0.00006 1.89774 A20 1.88104 -0.00001 0.00004 -0.00009 -0.00005 1.88099 A21 1.92625 0.00000 -0.00003 0.00003 0.00000 1.92625 A22 1.88105 -0.00001 0.00003 -0.00009 -0.00006 1.88099 A23 1.92627 -0.00001 -0.00004 0.00002 -0.00002 1.92625 A24 1.94986 0.00002 0.00008 -0.00001 0.00007 1.94993 A25 1.91117 0.00000 -0.00004 0.00001 -0.00003 1.91115 A26 1.91370 0.00000 -0.00002 -0.00002 -0.00004 1.91367 A27 1.92158 0.00001 0.00005 0.00001 0.00006 1.92164 A28 1.91117 0.00000 -0.00003 0.00001 -0.00002 1.91115 A29 1.88436 0.00000 0.00001 -0.00001 -0.00001 1.88435 A30 1.92160 0.00000 0.00003 0.00001 0.00004 1.92164 A31 3.12388 0.00001 0.00000 0.00017 0.00016 3.12404 A32 3.15156 0.00000 0.00000 -0.00008 -0.00008 3.15148 D1 1.03335 0.00000 0.00024 0.00017 0.00041 1.03375 D2 3.13062 0.00000 0.00017 0.00017 0.00034 3.13096 D3 -1.03586 0.00000 0.00022 0.00017 0.00040 -1.03546 D4 3.13383 0.00000 0.00023 0.00016 0.00039 3.13423 D5 -1.05208 0.00000 0.00016 0.00017 0.00032 -1.05175 D6 1.06463 0.00000 0.00021 0.00017 0.00038 1.06501 D7 -1.05558 0.00000 0.00024 0.00016 0.00039 -1.05519 D8 1.04169 0.00000 0.00016 0.00016 0.00032 1.04201 D9 -3.12479 0.00000 0.00022 0.00016 0.00038 -3.12441 D10 1.04938 0.00000 0.00000 0.00000 0.00000 1.04938 D11 -1.04944 0.00000 0.00006 0.00001 0.00007 -1.04937 D12 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14159 D13 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 D14 1.04015 0.00000 0.00006 0.00002 0.00009 1.04023 D15 -1.05205 0.00000 0.00004 0.00002 0.00006 -1.05199 D16 -1.04021 0.00000 -0.00001 -0.00001 -0.00002 -1.04023 D17 -3.13903 0.00000 0.00005 0.00000 0.00006 -3.13897 D18 1.05196 0.00000 0.00003 0.00000 0.00003 1.05200 D19 1.05201 0.00000 -0.00009 -0.00015 -0.00025 1.05176 D20 -3.13390 0.00000 -0.00017 -0.00015 -0.00032 -3.13422 D21 -1.06468 0.00000 -0.00016 -0.00016 -0.00032 -1.06500 D22 -3.13069 0.00000 -0.00011 -0.00016 -0.00026 -3.13095 D23 -1.03341 0.00000 -0.00018 -0.00016 -0.00034 -1.03375 D24 1.03581 -0.00001 -0.00017 -0.00016 -0.00034 1.03547 D25 -1.04176 0.00000 -0.00010 -0.00015 -0.00024 -1.04201 D26 1.05551 0.00000 -0.00017 -0.00014 -0.00032 1.05520 D27 3.12473 0.00000 -0.00017 -0.00015 -0.00032 3.12441 D28 1.06318 0.00000 -0.00017 -0.00008 -0.00024 1.06293 D29 -1.02242 0.00000 -0.00016 -0.00009 -0.00024 -1.02266 D30 -3.10803 0.00000 -0.00014 -0.00009 -0.00023 -3.10826 D31 3.10847 0.00000 -0.00022 -0.00001 -0.00023 3.10824 D32 1.02287 0.00000 -0.00021 -0.00002 -0.00023 1.02264 D33 -1.06274 0.00000 -0.00019 -0.00003 -0.00021 -1.06295 D34 -1.05575 0.00000 -0.00020 -0.00005 -0.00025 -1.05601 D35 -3.14135 0.00000 -0.00019 -0.00006 -0.00025 3.14158 D36 1.05622 0.00000 -0.00017 -0.00006 -0.00024 1.05599 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.207778D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0986 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2437 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0316 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.284 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9407 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9407 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.4604 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3218 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0703 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.0702 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2818 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2437 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.032 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0985 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.8545 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.2838 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7292 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7758 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3663 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7764 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3674 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7186 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5022 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.6471 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.0983 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.502 -DE/DX = 0.0 ! ! A29 A(5,16,13) 107.9657 -DE/DX = 0.0 ! ! A30 A(9,16,13) 110.0996 -DE/DX = 0.0 ! ! A31 L(13,17,18,3,-1) 178.9851 -DE/DX = 0.0 ! ! A32 L(13,17,18,3,-2) 180.5712 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 59.2064 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.3714 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -59.3504 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 179.5555 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -60.2796 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.9986 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.4805 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 59.6845 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -179.0374 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.125 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.1285 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -180.0025 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.8496 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.596 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -60.278 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.5995 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -179.8531 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.273 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.2755 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -179.5595 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -61.0019 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -179.3753 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -59.2102 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 59.3473 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -59.6886 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 60.4764 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.034 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 60.9155 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -58.5804 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -178.0769 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 178.102 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 58.6061 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -60.8905 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -60.4903 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 180.0137 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 60.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344948 0.688874 1.256581 2 1 0 0.745415 0.685486 1.243203 3 1 0 -0.719364 1.712113 1.268723 4 1 0 -0.710473 0.143269 2.126182 5 6 0 -0.329208 -1.425530 -0.021637 6 1 0 -0.688104 -1.946308 0.865730 7 1 0 -0.700330 -1.921053 -0.919206 8 1 0 0.760937 -1.403564 -0.024493 9 6 0 -2.365447 -0.026658 0.019372 10 1 0 -2.733717 0.998755 0.035355 11 1 0 -2.716032 -0.540279 -0.876376 12 1 0 -2.695961 -0.559931 0.910372 13 6 0 -0.342667 0.711050 -1.235290 14 1 0 0.750073 0.672634 -1.220026 15 1 0 -0.701250 0.159074 -2.108520 16 7 0 -0.851673 -0.007486 0.011493 17 6 0 -0.801703 2.095959 -1.285931 18 7 0 -1.177611 3.192758 -1.305823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 H 1.089657 1.788908 0.000000 4 H 1.089724 1.786970 1.787900 0.000000 5 C 2.470788 2.685335 3.414975 2.686935 0.000000 6 H 2.686021 3.020563 3.680682 2.440404 1.089695 7 H 3.416441 3.682423 4.241143 3.679119 1.090369 8 H 2.691176 2.443650 3.683903 3.030370 1.090370 9 C 2.474892 3.417949 2.700701 2.684485 2.470788 10 H 2.700674 3.696132 2.467325 3.032644 3.414977 11 H 3.417948 4.239898 3.696133 3.674896 2.685364 12 H 2.684518 3.674902 3.032743 2.432045 2.686898 13 C 2.491971 2.706937 2.722886 3.428870 2.457257 14 H 2.707935 2.463267 3.071421 3.689245 2.646370 15 H 3.425135 3.688360 3.717261 4.234742 2.646596 16 N 1.513913 2.132607 2.134280 2.124752 1.511595 17 C 2.941578 3.283219 2.584641 3.932408 3.771284 18 N 3.678135 4.059800 3.005093 4.614787 4.868009 6 7 8 9 10 6 H 0.000000 7 H 1.785156 0.000000 8 H 1.785157 1.789862 0.000000 9 C 2.686048 2.691148 3.416441 0.000000 10 H 3.680686 3.683902 4.241147 1.089656 0.000000 11 H 3.020653 2.443651 3.682429 1.090450 1.788908 12 H 2.440394 3.030273 3.679107 1.089725 1.787898 13 C 3.405167 2.675033 2.674989 2.491993 2.722946 14 H 3.643842 2.986867 2.395833 3.425139 3.717409 15 H 3.644032 2.396122 2.987139 2.707762 3.071187 16 N 2.124972 2.133272 2.133270 1.513915 2.134286 17 C 4.580663 4.034991 4.034815 2.941872 2.585021 18 N 5.600470 5.150567 5.150335 3.678551 3.005641 11 12 13 14 15 11 H 0.000000 12 H 1.786969 0.000000 13 C 2.706937 3.428885 0.000000 14 H 3.688243 4.234732 1.093522 0.000000 15 H 2.463052 3.689112 1.093522 1.777500 0.000000 16 N 2.132608 2.124753 1.526385 2.131852 2.131860 17 C 3.283617 3.932646 1.459881 2.106706 2.106720 18 N 4.060386 4.615147 2.619347 3.174012 3.174032 16 17 18 16 N 0.000000 17 C 2.471899 0.000000 18 N 3.476078 1.159599 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585624 -0.886863 1.237454 2 1 0 0.656261 -0.250242 2.119953 3 1 0 -0.362911 -1.423163 1.233536 4 1 0 1.417006 -1.591030 1.216174 5 6 0 1.974882 0.739166 0.000204 6 1 0 2.791552 0.017719 0.000394 7 1 0 2.027199 1.359832 -0.894749 8 1 0 2.026865 1.359925 0.895113 9 6 0 0.586049 -0.886927 -1.237438 10 1 0 -0.362453 -1.423286 -1.233789 11 1 0 0.656921 -0.250343 -2.119945 12 1 0 1.417468 -1.591043 -1.215871 13 6 0 -0.468289 1.001893 -0.000201 14 1 0 -0.353824 1.628796 0.888438 15 1 0 -0.353808 1.628480 -0.889061 16 7 0 0.666889 -0.018509 0.000001 17 6 0 -1.776721 0.354392 -0.000081 18 7 0 -2.805395 -0.180864 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765412 1.7565343 1.7398015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60035 -0.59334 -0.59177 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06114 -0.04149 -0.03690 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00413 0.01289 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17191 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41896 0.44265 0.47140 0.49040 Alpha virt. eigenvalues -- 0.52000 0.52643 0.54755 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63653 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68194 0.68248 0.69545 0.71481 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74517 0.77623 0.77828 0.80150 Alpha virt. eigenvalues -- 0.81862 0.82387 0.99767 1.02748 1.09797 Alpha virt. eigenvalues -- 1.24651 1.25280 1.26099 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37106 1.45169 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60004 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65751 1.66706 1.68694 1.68961 1.76404 Alpha virt. eigenvalues -- 1.77190 1.81554 1.82008 1.82652 1.83826 Alpha virt. eigenvalues -- 1.86022 1.86805 1.89079 1.89092 1.90519 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94660 1.97168 2.07534 Alpha virt. eigenvalues -- 2.10270 2.11242 2.16833 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31453 2.38770 2.40794 2.43290 2.43654 Alpha virt. eigenvalues -- 2.45540 2.46559 2.47906 2.49436 2.53355 Alpha virt. eigenvalues -- 2.61616 2.65558 2.67046 2.67456 2.71160 Alpha virt. eigenvalues -- 2.71235 2.73175 2.76836 2.80027 2.94407 Alpha virt. eigenvalues -- 2.99817 3.03129 3.03354 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21975 3.22348 3.23271 3.29898 Alpha virt. eigenvalues -- 3.31098 3.90479 3.97325 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33553 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953260 0.388590 0.387879 0.389951 -0.043506 -0.003010 2 H 0.388590 0.497748 -0.021644 -0.022774 -0.002727 -0.000379 3 H 0.387879 -0.021644 0.469150 -0.020523 0.003515 -0.000007 4 H 0.389951 -0.022774 -0.020523 0.490782 -0.002940 0.002965 5 C -0.043506 -0.002727 0.003515 -0.002940 4.926291 0.391931 6 H -0.003010 -0.000379 -0.000007 0.002965 0.391931 0.488263 7 H 0.003737 0.000012 -0.000174 0.000032 0.389360 -0.022247 8 H -0.002932 0.003107 0.000025 -0.000404 0.389362 -0.022246 9 C -0.044239 0.003663 -0.002681 -0.003287 -0.043506 -0.003009 10 H -0.002681 0.000029 0.002658 -0.000363 0.003515 -0.000007 11 H 0.003663 -0.000188 0.000029 0.000030 -0.002728 -0.000379 12 H -0.003287 0.000030 -0.000363 0.003277 -0.002940 0.002965 13 C -0.042357 -0.001303 -0.006129 0.003878 -0.045880 0.003615 14 H -0.002917 0.003118 -0.000257 -0.000047 -0.002246 -0.000018 15 H 0.003578 0.000015 0.000103 -0.000144 -0.002246 -0.000018 16 N 0.229820 -0.029743 -0.027981 -0.028150 0.234974 -0.028042 17 C -0.005730 -0.001204 0.009693 0.000176 0.004182 -0.000216 18 N -0.001588 -0.000019 0.002231 0.000025 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003737 -0.002932 -0.044239 -0.002681 0.003663 -0.003287 2 H 0.000012 0.003107 0.003663 0.000029 -0.000188 0.000030 3 H -0.000174 0.000025 -0.002681 0.002658 0.000029 -0.000363 4 H 0.000032 -0.000404 -0.003287 -0.000363 0.000030 0.003277 5 C 0.389360 0.389362 -0.043506 0.003515 -0.002728 -0.002940 6 H -0.022247 -0.022246 -0.003009 -0.000007 -0.000379 0.002965 7 H 0.495955 -0.023096 -0.002932 0.000025 0.003107 -0.000404 8 H -0.023096 0.495954 0.003737 -0.000174 0.000012 0.000032 9 C -0.002932 0.003737 4.953239 0.387882 0.388589 0.389954 10 H 0.000025 -0.000174 0.387882 0.469159 -0.021645 -0.020524 11 H 0.003107 0.000012 0.388589 -0.021645 0.497750 -0.022774 12 H -0.000404 0.000032 0.389954 -0.020524 -0.022774 0.490776 13 C -0.003097 -0.003100 -0.042352 -0.006125 -0.001306 0.003877 14 H -0.000471 0.003455 0.003578 0.000103 0.000015 -0.000144 15 H 0.003453 -0.000470 -0.002917 -0.000257 0.003119 -0.000047 16 N -0.028728 -0.028728 0.229818 -0.027980 -0.029741 -0.028149 17 C 0.000126 0.000126 -0.005727 0.009687 -0.001202 0.000176 18 N 0.000001 0.000001 -0.001585 0.002228 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.042357 -0.002917 0.003578 0.229820 -0.005730 -0.001588 2 H -0.001303 0.003118 0.000015 -0.029743 -0.001204 -0.000019 3 H -0.006129 -0.000257 0.000103 -0.027981 0.009693 0.002231 4 H 0.003878 -0.000047 -0.000144 -0.028150 0.000176 0.000025 5 C -0.045880 -0.002246 -0.002246 0.234974 0.004182 -0.000043 6 H 0.003615 -0.000018 -0.000018 -0.028042 -0.000216 0.000000 7 H -0.003097 -0.000471 0.003453 -0.028728 0.000126 0.000001 8 H -0.003100 0.003455 -0.000470 -0.028728 0.000126 0.000001 9 C -0.042352 0.003578 -0.002917 0.229818 -0.005727 -0.001585 10 H -0.006125 0.000103 -0.000257 -0.027980 0.009687 0.002228 11 H -0.001306 0.000015 0.003119 -0.029741 -0.001202 -0.000019 12 H 0.003877 -0.000144 -0.000047 -0.028149 0.000176 0.000025 13 C 5.056393 0.386242 0.386235 0.221261 0.258854 -0.080165 14 H 0.386242 0.471656 -0.020934 -0.031019 -0.029257 -0.000374 15 H 0.386235 -0.020934 0.471652 -0.031018 -0.029249 -0.000373 16 N 0.221261 -0.031019 -0.031018 6.853207 -0.037559 -0.001098 17 C 0.258854 -0.029257 -0.029249 -0.037559 4.680690 0.792303 18 N -0.080165 -0.000374 -0.000373 -0.001098 0.792303 6.682931 Mulliken charges: 1 1 C -0.208230 2 H 0.183670 3 H 0.204476 4 H 0.187515 5 C -0.194367 6 H 0.189836 7 H 0.185339 8 H 0.185339 9 C -0.208226 10 H 0.204471 11 H 0.183668 12 H 0.187520 13 C -0.088543 14 H 0.219515 15 H 0.219516 16 N -0.411145 17 C 0.354130 18 N -0.394483 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367431 5 C 0.366147 9 C 0.367432 13 C 0.350488 16 N -0.411145 17 C 0.354130 18 N -0.394483 Electronic spatial extent (au): = 802.1701 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6746 Y= 1.0110 Z= -0.0002 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9019 YY= -33.6702 ZZ= -34.6163 XY= -1.8537 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7259 ZZ= 1.7798 XY= -1.8537 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0434 YYY= 1.2378 ZZZ= -0.0008 XYY= 5.5354 XXY= 5.1588 XXZ= -0.0003 XZZ= 5.7458 YZZ= -0.9992 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1561 YYYY= -189.5902 ZZZZ= -178.0684 XXXY= -9.8077 XXXZ= 0.0048 YYYX= -3.1058 YYYZ= 0.0014 ZZZX= -0.0028 ZZZY= -0.0008 XXYY= -126.8818 XXZZ= -134.7228 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.0571 N-N= 3.159089706119D+02 E-N=-1.330077049605D+03 KE= 3.033945233762D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\20 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\CN 6-31G Optimisation\\1,1\C,-0.3449475042,0.6888742869,1.256 580918\H,0.7454149931,0.6854861038,1.2432031338\H,-0.7193644865,1.7121 126556,1.2687225218\H,-0.7104732724,0.1432692717,2.1261816925\C,-0.329 2078553,-1.4255303742,-0.0216369004\H,-0.6881038766,-1.9463081332,0.86 57295146\H,-0.700329593,-1.9210534118,-0.9192063186\H,0.7609368016,-1. 4035643755,-0.0244930259\C,-2.3654467212,-0.0266582118,0.0193718733\H, -2.7337170714,0.9987546163,0.0353549814\H,-2.716032489,-0.5402790287,- 0.8763761872\H,-2.6959606854,-0.5599306389,0.9103717536\C,-0.342667172 5,0.7110503019,-1.2352904108\H,0.7500728307,0.6726338117,-1.2200256232 \H,-0.701250075,0.1590742494,-2.1085204997\N,-0.8516733885,-0.00748577 93,0.0114931496\C,-0.8017033639,2.0959593193,-1.2859307068\N,-1.177610 7605,3.1927579268,-1.3058233359\\Version=ES64L-G09RevD.01\State=1-A\HF =-306.3937638\RMSD=7.602e-09\RMSF=7.305e-06\Dipole=0.3777841,-2.147207 6,0.6239661\Quadrupole=1.4275949,-3.2222701,1.7946753,0.906547,-0.6943 76,1.1465442\PG=C01 [X(C5H11N2)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 15 minutes 40.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 17:19:47 2014.