Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73474/Gau-27031.inp -scrdir=/home/scan-user-1/run/73474/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930150.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- [N(CH3)3(CH2OH]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.28939 -0.19667 -0.75971 H 2.12371 0.08927 -0.11893 H 1.37682 -1.24628 -1.04095 H 1.27248 0.42915 -1.65222 C -0.1353 1.45067 0.39445 H -0.14109 2.06277 -0.50765 H -1.06928 1.58211 0.94115 C -1.16493 -0.39418 -0.87521 H -1.05749 -1.44242 -1.15469 H -2.09031 -0.24918 -0.31743 H -1.16433 0.2326 -1.7672 C 0.01084 -0.85989 1.24047 H -0.92414 -0.71157 1.78107 H 0.10982 -1.9045 0.94464 H 0.85448 -0.56679 1.86559 N -0.00001 0.00007 -0.00003 C 1.0579 1.83787 1.28773 N 1.94629 2.12615 1.95282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,16) 1.5094 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.0902 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0902 estimate D2E/DX2 ! ! R12 R(8,16) 1.5094 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0902 estimate D2E/DX2 ! ! R15 R(12,15) 1.0901 estimate D2E/DX2 ! ! R16 R(12,16) 1.5095 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0476 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0303 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8893 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0441 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.895 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.9024 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0426 estimate D2E/DX2 ! ! A8 A(6,5,16) 108.8941 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.0555 estimate D2E/DX2 ! ! A10 A(7,5,16) 108.8889 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.0352 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.8922 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.0419 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0604 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.8884 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.037 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8869 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.8939 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0475 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0469 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8957 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.0582 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8766 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8833 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4734 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4752 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.464 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4739 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4748 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.466 estimate D2E/DX2 ! ! A31 L(5,17,18,2,-1) 180.0 estimate D2E/DX2 ! ! A32 L(5,17,18,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.0731 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -179.9199 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.9283 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.9226 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -59.9156 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.076 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.9146 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 60.0924 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.916 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9479 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0599 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 179.9427 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9453 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9375 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.0599 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -60.0672 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.925 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 59.9275 estimate D2E/DX2 ! ! D19 D(9,8,16,1) 59.966 estimate D2E/DX2 ! ! D20 D(9,8,16,5) 179.9728 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -60.0244 estimate D2E/DX2 ! ! D22 D(10,8,16,1) 179.9581 estimate D2E/DX2 ! ! D23 D(10,8,16,5) -60.0352 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 59.9677 estimate D2E/DX2 ! ! D25 D(11,8,16,1) -60.0526 estimate D2E/DX2 ! ! D26 D(11,8,16,5) 59.9542 estimate D2E/DX2 ! ! D27 D(11,8,16,12) 179.957 estimate D2E/DX2 ! ! D28 D(13,12,16,1) -179.9413 estimate D2E/DX2 ! ! D29 D(13,12,16,5) 60.0582 estimate D2E/DX2 ! ! D30 D(13,12,16,8) -59.9441 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -59.9442 estimate D2E/DX2 ! ! D32 D(14,12,16,5) -179.9447 estimate D2E/DX2 ! ! D33 D(14,12,16,8) 60.053 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 60.0585 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -59.9421 estimate D2E/DX2 ! ! D36 D(15,12,16,8) -179.9443 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289394 -0.196672 -0.759714 2 1 0 2.123713 0.089265 -0.118929 3 1 0 1.376815 -1.246275 -1.040949 4 1 0 1.272478 0.429146 -1.652221 5 6 0 -0.135303 1.450670 0.394451 6 1 0 -0.141092 2.062767 -0.507652 7 1 0 -1.069276 1.582114 0.941145 8 6 0 -1.164926 -0.394175 -0.875212 9 1 0 -1.057489 -1.442419 -1.154693 10 1 0 -2.090310 -0.249182 -0.317430 11 1 0 -1.164330 0.232604 -1.767197 12 6 0 0.010842 -0.859890 1.240474 13 1 0 -0.924140 -0.711567 1.781065 14 1 0 0.109820 -1.904499 0.944636 15 1 0 0.854477 -0.566785 1.865593 16 7 0 -0.000013 0.000066 -0.000025 17 6 0 1.057898 1.837866 1.287732 18 7 0 1.946290 2.126151 1.952820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090139 1.786517 0.000000 4 H 1.090185 1.786366 1.786498 0.000000 5 C 2.464872 2.687031 3.408869 2.685931 0.000000 6 H 2.686055 3.029052 3.679430 2.444777 1.090177 7 H 3.408860 3.680697 4.232238 3.679496 1.090164 8 C 2.464961 3.408933 2.685887 2.687478 2.464877 9 H 2.686216 3.679526 2.444841 3.029692 3.408847 10 H 3.408925 4.232250 3.679488 3.681051 2.686694 11 H 2.687017 3.680837 3.028521 2.447423 2.686132 12 C 2.464813 2.685721 2.687018 3.408962 2.464914 13 H 3.408872 3.679771 3.680227 4.232471 2.687049 14 H 2.685680 3.026885 2.445625 3.679856 3.408804 15 H 2.686703 2.445340 3.030269 3.679894 2.685898 16 N 1.509438 2.128921 2.128977 2.129107 1.509360 17 C 2.895681 2.484404 3.877678 3.267087 1.540000 18 N 3.631096 2.910761 4.545351 4.041061 2.686600 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 C 2.686987 2.685893 0.000000 9 H 3.680323 3.679739 1.090169 0.000000 10 H 3.029974 2.445438 1.090174 1.786489 0.000000 11 H 2.446010 3.027429 1.090179 1.786695 1.786444 12 C 3.408952 2.686938 2.464842 2.686540 2.686051 13 H 3.680804 2.446937 2.685986 3.028300 2.444879 14 H 4.232174 3.680591 2.686615 2.446081 3.028772 15 H 3.679401 3.028729 3.408782 3.680282 3.679434 16 N 2.128926 2.128850 1.509437 2.128914 2.128899 17 C 2.170613 2.170346 3.821162 4.604408 4.104087 18 N 3.227244 3.226934 4.901987 5.604821 5.204842 11 12 13 14 15 11 H 0.000000 12 C 3.408909 0.000000 13 H 3.679581 1.090151 0.000000 14 H 3.680313 1.090195 1.786554 0.000000 15 H 4.232230 1.090140 1.786501 1.786660 0.000000 16 N 2.128992 1.509463 2.129017 2.128806 2.128850 17 C 4.104602 2.894209 3.266720 3.875805 2.481461 18 N 5.205767 3.629027 4.039989 4.542598 2.907159 16 17 18 16 N 0.000000 17 C 2.480928 0.000000 18 N 3.481657 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 -0.537033 -0.871385 -1.231421 2 1 0 0.442893 -1.348979 -1.221314 3 1 0 -1.321686 -1.628096 -1.220963 4 1 0 -0.636606 -0.242065 -2.116036 5 6 0 0.406869 1.045348 -0.002283 6 1 0 0.299053 1.659196 -0.896739 7 1 0 0.299209 1.662712 0.889753 8 6 0 -2.027321 0.657623 0.000331 9 1 0 -2.799533 -0.111894 0.001470 10 1 0 -2.115586 1.276809 0.893246 11 1 0 -2.116716 1.275769 -0.893197 12 6 0 -0.535055 -0.868207 1.233390 13 1 0 -0.635761 -0.236918 2.116431 14 1 0 -1.318448 -1.626326 1.224660 15 1 0 0.445756 -1.343945 1.224019 16 7 0 -0.673103 -0.009081 -0.000031 17 6 0 1.781531 0.351156 -0.000720 18 7 0 2.805030 -0.165701 0.000443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527711 1.7518748 1.7424535 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1186825903 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.717164267 A.U. after 14 cycles Convg = 0.4919D-08 -V/T = 2.0088 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59399 -14.43237 -10.41462 -10.36776 -10.36161 Alpha occ. eigenvalues -- -10.36109 -10.34133 -1.23020 -1.10807 -0.97172 Alpha occ. eigenvalues -- -0.94573 -0.94316 -0.83428 -0.74179 -0.73138 Alpha occ. eigenvalues -- -0.72384 -0.66751 -0.65503 -0.61981 -0.60906 Alpha occ. eigenvalues -- -0.60168 -0.59459 -0.59387 -0.59201 -0.51833 Alpha occ. eigenvalues -- -0.51136 -0.51074 Alpha virt. eigenvalues -- -0.16698 -0.12609 -0.10819 -0.07295 -0.06817 Alpha virt. eigenvalues -- -0.06575 -0.04848 -0.02340 -0.01985 -0.01361 Alpha virt. eigenvalues -- -0.01333 -0.00893 -0.00073 0.02010 0.02467 Alpha virt. eigenvalues -- 0.03721 0.03783 0.04765 0.28767 0.43341 Alpha virt. eigenvalues -- 0.43670 0.43969 0.45059 0.49632 0.50855 Alpha virt. eigenvalues -- 0.57787 0.57964 0.60158 0.63698 0.65767 Alpha virt. eigenvalues -- 0.72117 0.76066 0.76293 0.77562 0.83636 Alpha virt. eigenvalues -- 0.83902 0.84288 0.88357 0.89400 0.90459 Alpha virt. eigenvalues -- 0.91108 0.94263 0.94597 0.97616 0.97667 Alpha virt. eigenvalues -- 1.01234 1.02635 1.04777 1.20938 1.26617 Alpha virt. eigenvalues -- 1.31280 1.36874 1.50925 1.78417 1.79895 Alpha virt. eigenvalues -- 1.95753 2.59220 2.84840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390003 0.354399 0.361377 0.359856 -0.070760 -0.000484 2 H 0.354399 0.405197 -0.018245 -0.019127 -0.002908 -0.000152 3 H 0.361377 -0.018245 0.420233 -0.019726 0.002930 -0.000036 4 H 0.359856 -0.019127 -0.019726 0.428649 -0.000698 0.002463 5 C -0.070760 -0.002908 0.002930 -0.000698 5.490243 0.362540 6 H -0.000484 -0.000152 -0.000036 0.002463 0.362540 0.392403 7 H 0.002766 0.000050 -0.000064 -0.000006 0.362539 -0.016100 8 C -0.066305 0.002751 -0.001322 -0.001124 -0.064202 -0.000213 9 H -0.001453 -0.000007 0.002403 -0.000222 0.002810 -0.000026 10 H 0.002931 -0.000079 0.000001 -0.000013 -0.001158 -0.000233 11 H -0.001046 -0.000008 -0.000220 0.002512 -0.001155 0.002509 12 C -0.065421 -0.001277 -0.001339 0.002867 -0.070734 0.002764 13 H 0.002867 0.000003 0.000001 -0.000084 -0.000689 -0.000007 14 H -0.001345 -0.000201 0.002451 0.000002 0.002931 -0.000064 15 H -0.001269 0.002086 -0.000199 0.000002 -0.002925 0.000051 16 N 0.175697 -0.025862 -0.024524 -0.026120 0.169963 -0.025734 17 C -0.008759 0.008579 0.000120 -0.000259 0.130695 -0.035569 18 N -0.001540 0.001702 0.000008 0.000012 -0.063733 -0.000458 7 8 9 10 11 12 1 C 0.002766 -0.066305 -0.001453 0.002931 -0.001046 -0.065421 2 H 0.000050 0.002751 -0.000007 -0.000079 -0.000008 -0.001277 3 H -0.000064 -0.001322 0.002403 0.000001 -0.000220 -0.001339 4 H -0.000006 -0.001124 -0.000222 -0.000013 0.002512 0.002867 5 C 0.362539 -0.064202 0.002810 -0.001158 -0.001155 -0.070734 6 H -0.016100 -0.000213 -0.000026 -0.000233 0.002509 0.002764 7 H 0.392434 -0.000216 -0.000026 0.002513 -0.000235 -0.000476 8 C -0.000216 5.355208 0.362979 0.359932 0.359952 -0.066343 9 H -0.000026 0.362979 0.416290 -0.019409 -0.019390 -0.001446 10 H 0.002513 0.359932 -0.019409 0.427383 -0.020335 -0.001057 11 H -0.000235 0.359952 -0.019390 -0.020335 0.427347 0.002931 12 C -0.000476 -0.066343 -0.001446 -0.001057 0.002931 5.390236 13 H 0.002450 -0.001130 -0.000223 0.002528 -0.000012 0.359860 14 H -0.000037 -0.001314 0.002395 -0.000220 0.000000 0.361372 15 H -0.000151 0.002751 -0.000007 -0.000007 -0.000079 0.354340 16 N -0.025735 0.177563 -0.024292 -0.025872 -0.025869 0.175671 17 C -0.035610 0.002909 -0.000106 0.000018 0.000019 -0.008849 18 N -0.000459 -0.000015 0.000000 0.000000 0.000000 -0.001562 13 14 15 16 17 18 1 C 0.002867 -0.001345 -0.001269 0.175697 -0.008759 -0.001540 2 H 0.000003 -0.000201 0.002086 -0.025862 0.008579 0.001702 3 H 0.000001 0.002451 -0.000199 -0.024524 0.000120 0.000008 4 H -0.000084 0.000002 0.000002 -0.026120 -0.000259 0.000012 5 C -0.000689 0.002931 -0.002925 0.169963 0.130695 -0.063733 6 H -0.000007 -0.000064 0.000051 -0.025734 -0.035569 -0.000458 7 H 0.002450 -0.000037 -0.000151 -0.025735 -0.035610 -0.000459 8 C -0.001130 -0.001314 0.002751 0.177563 0.002909 -0.000015 9 H -0.000223 0.002395 -0.000007 -0.024292 -0.000106 0.000000 10 H 0.002528 -0.000220 -0.000007 -0.025872 0.000018 0.000000 11 H -0.000012 0.000000 -0.000079 -0.025869 0.000019 0.000000 12 C 0.359860 0.361372 0.354340 0.175671 -0.008849 -0.001562 13 H 0.428630 -0.019730 -0.019109 -0.026129 -0.000258 0.000012 14 H -0.019730 0.420263 -0.018228 -0.024537 0.000121 0.000008 15 H -0.019109 -0.018228 0.405110 -0.025879 0.008635 0.001724 16 N -0.026129 -0.024537 -0.025879 7.189750 -0.039144 -0.000159 17 C -0.000258 0.000121 0.008635 -0.039144 4.894719 0.731708 18 N 0.000012 0.000008 0.001724 -0.000159 0.731708 6.723568 Mulliken atomic charges: 1 1 C -0.431514 2 H 0.293098 3 H 0.276151 4 H 0.271017 5 C -0.245689 6 H 0.316347 7 H 0.316364 8 C -0.421861 9 H 0.279732 10 H 0.273078 11 H 0.273078 12 C -0.431536 13 H 0.271020 14 H 0.276132 15 H 0.293155 16 N -0.568786 17 C 0.351032 18 N -0.390817 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.408752 5 C 0.387022 8 C 0.404027 12 C 0.408770 16 N -0.568786 17 C 0.351032 18 N -0.390817 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 801.3738 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6438 Y= 0.9852 Z= -0.0024 Tot= 5.7291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2108 YY= -34.2149 ZZ= -35.0991 XY= 1.7314 XZ= -0.0046 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3692 YY= 2.6267 ZZ= 1.7425 XY= 1.7314 XZ= -0.0046 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.6830 YYY= 0.9700 ZZZ= -0.0019 XYY= -5.4654 XXY= 5.0687 XXZ= -0.0061 XZZ= -5.2174 YZZ= -0.7771 YYZ= -0.0082 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -674.3801 YYYY= -183.8497 ZZZZ= -175.8673 XXXY= 10.9959 XXXZ= -0.0416 YYYX= 2.9943 YYYZ= 0.0240 ZZZX= 0.0039 ZZZY= -0.0146 XXYY= -126.1050 XXZZ= -133.7967 YYZZ= -54.5984 XXYZ= -0.0005 YYXZ= -0.0026 ZZXY= -1.0844 N-N= 3.161186825903D+02 E-N=-1.326652840003D+03 KE= 3.020503604702D+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 0.011820075 -0.002237536 -0.007012356 2 1 0.000229548 0.000011746 0.000058153 3 1 -0.000775774 -0.000540523 0.000104428 4 1 -0.000250693 0.000450098 -0.000934935 5 6 0.031042296 0.020388774 0.026701599 6 1 0.001344521 0.001166887 -0.001001143 7 1 -0.000574822 0.000187556 0.001957874 8 6 -0.009945509 -0.000028958 -0.006355467 9 1 0.000716412 -0.000240927 0.000356340 10 1 -0.000973605 -0.000292230 0.000628435 11 1 0.000174643 0.000274136 -0.001156149 12 6 0.000183373 -0.008336070 0.011103022 13 1 -0.001028227 0.000053866 0.000316896 14 1 -0.000129265 -0.000179456 -0.000877040 15 1 0.000149226 -0.000063126 0.000194086 16 7 0.001648734 -0.004084667 -0.000311857 17 6 -0.065769742 -0.017049265 -0.047863652 18 7 0.032138809 0.010519695 0.024091765 ------------------------------------------------------------------- Cartesian Forces: Max 0.065769742 RMS 0.014456275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041515676 RMS 0.007158206 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 --- 0.00244 0.00244 0.00244 0.00245 0.04744 Eigenvalues --- 0.04745 0.04746 0.05044 0.05044 0.05830 Eigenvalues --- 0.05831 0.05832 0.05832 0.05832 0.05833 Eigenvalues --- 0.05833 0.06083 0.14390 0.14391 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22535 0.28519 0.31404 0.31407 0.31407 Eigenvalues --- 0.31415 0.34790 0.34791 0.34792 0.34792 Eigenvalues --- 0.34793 0.34793 0.34794 0.34794 0.34795 Eigenvalues --- 0.34797 0.34797 1.36980 RFO step: Lambda=-1.02981855D-02 EMin= 2.43788646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04438438 RMS(Int)= 0.00056491 Iteration 2 RMS(Cart)= 0.00092741 RMS(Int)= 0.00005475 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00022 0.00000 0.00060 0.00060 2.06071 R2 2.06006 0.00043 0.00000 0.00120 0.00120 2.06126 R3 2.06015 0.00103 0.00000 0.00287 0.00287 2.06302 R4 2.85242 0.01364 0.00000 0.04204 0.04204 2.89447 R5 2.06014 0.00148 0.00000 0.00413 0.00413 2.06426 R6 2.06011 0.00150 0.00000 0.00418 0.00418 2.06430 R7 2.85228 0.01581 0.00000 0.04872 0.04872 2.90100 R8 2.91018 -0.04150 0.00000 -0.14044 -0.14044 2.76974 R9 2.06012 0.00022 0.00000 0.00061 0.00061 2.06073 R10 2.06013 0.00111 0.00000 0.00309 0.00309 2.06322 R11 2.06014 0.00110 0.00000 0.00307 0.00307 2.06321 R12 2.85242 0.01160 0.00000 0.03575 0.03575 2.88818 R13 2.06009 0.00105 0.00000 0.00292 0.00292 2.06301 R14 2.06017 0.00040 0.00000 0.00111 0.00111 2.06127 R15 2.06007 0.00021 0.00000 0.00059 0.00059 2.06066 R16 2.85247 0.01368 0.00000 0.04217 0.04217 2.89464 R17 2.16676 0.04152 0.00000 0.03008 0.03008 2.19684 A1 1.92069 0.00042 0.00000 0.00246 0.00247 1.92316 A2 1.92039 0.00009 0.00000 0.00254 0.00253 1.92292 A3 1.90048 0.00045 0.00000 0.00365 0.00365 1.90412 A4 1.92063 0.00038 0.00000 0.00026 0.00024 1.92087 A5 1.90058 -0.00131 0.00000 -0.00867 -0.00867 1.89191 A6 1.90071 -0.00006 0.00000 -0.00035 -0.00036 1.90034 A7 1.92061 0.00052 0.00000 0.00277 0.00276 1.92337 A8 1.90056 -0.00098 0.00000 -0.00348 -0.00351 1.89705 A9 1.92083 -0.00367 0.00000 -0.01661 -0.01666 1.90418 A10 1.90047 -0.00096 0.00000 -0.00325 -0.00328 1.89719 A11 1.92048 -0.00363 0.00000 -0.01610 -0.01615 1.90433 A12 1.90053 0.00887 0.00000 0.03734 0.03729 1.93782 A13 1.92059 0.00025 0.00000 -0.00035 -0.00035 1.92024 A14 1.92092 0.00023 0.00000 -0.00061 -0.00061 1.92030 A15 1.90046 -0.00145 0.00000 -0.01033 -0.01033 1.89013 A16 1.92051 0.00013 0.00000 0.00451 0.00448 1.92499 A17 1.90043 0.00042 0.00000 0.00340 0.00338 1.90382 A18 1.90056 0.00041 0.00000 0.00331 0.00329 1.90385 A19 1.92069 0.00036 0.00000 0.00015 0.00013 1.92082 A20 1.92068 0.00006 0.00000 0.00231 0.00230 1.92298 A21 1.90059 -0.00005 0.00000 -0.00028 -0.00029 1.90030 A22 1.92088 0.00038 0.00000 0.00224 0.00225 1.92312 A23 1.90026 -0.00126 0.00000 -0.00836 -0.00836 1.89189 A24 1.90037 0.00049 0.00000 0.00384 0.00384 1.90421 A25 1.91067 0.00127 0.00000 0.01402 0.01380 1.92447 A26 1.91070 0.00021 0.00000 -0.00452 -0.00444 1.90626 A27 1.91051 -0.00060 0.00000 0.00579 0.00559 1.91609 A28 1.91068 -0.00238 0.00000 -0.02511 -0.02503 1.88565 A29 1.91070 0.00130 0.00000 0.01430 0.01408 1.92478 A30 1.91054 0.00020 0.00000 -0.00447 -0.00438 1.90616 A31 3.14159 0.00018 0.00000 0.00303 0.00303 3.14462 A32 3.14159 -0.00010 0.00000 -0.00171 -0.00171 3.13988 D1 1.04847 0.00144 0.00000 0.01883 0.01885 1.06732 D2 -3.14019 -0.00057 0.00000 -0.00611 -0.00613 3.13686 D3 -1.04595 -0.00056 0.00000 -0.01082 -0.01081 -1.05676 D4 -3.14024 0.00144 0.00000 0.01883 0.01885 -3.12139 D5 -1.04572 -0.00057 0.00000 -0.00611 -0.00613 -1.05186 D6 1.04852 -0.00056 0.00000 -0.01081 -0.01081 1.03771 D7 -1.04571 0.00109 0.00000 0.01380 0.01382 -1.03189 D8 1.04881 -0.00092 0.00000 -0.01114 -0.01116 1.03765 D9 -3.14013 -0.00091 0.00000 -0.01584 -0.01584 3.12722 D10 1.04629 -0.00016 0.00000 -0.01130 -0.01139 1.03490 D11 -1.04824 0.00026 0.00000 0.00103 0.00104 -1.04720 D12 3.14059 0.00068 0.00000 0.01313 0.01324 -3.12936 D13 3.14064 -0.00068 0.00000 -0.01194 -0.01204 3.12859 D14 1.04611 -0.00025 0.00000 0.00040 0.00038 1.04649 D15 -1.04824 0.00016 0.00000 0.01250 0.01258 -1.03566 D16 -1.04837 -0.00039 0.00000 -0.01124 -0.01134 -1.05971 D17 3.14028 0.00003 0.00000 0.00109 0.00109 3.14137 D18 1.04593 0.00045 0.00000 0.01319 0.01329 1.05922 D19 1.04660 -0.00024 0.00000 0.00093 0.00087 1.04748 D20 3.14112 -0.00002 0.00000 -0.00005 -0.00004 3.14107 D21 -1.04762 0.00024 0.00000 -0.00065 -0.00059 -1.04821 D22 3.14086 -0.00055 0.00000 -0.00360 -0.00367 3.13719 D23 -1.04781 -0.00033 0.00000 -0.00458 -0.00459 -1.05240 D24 1.04663 -0.00007 0.00000 -0.00518 -0.00513 1.04151 D25 -1.04812 0.00010 0.00000 0.00584 0.00578 -1.04234 D26 1.04640 0.00032 0.00000 0.00486 0.00486 1.05126 D27 3.14084 0.00058 0.00000 0.00425 0.00432 -3.13802 D28 -3.14057 0.00088 0.00000 0.01488 0.01488 -3.12569 D29 1.04821 -0.00110 0.00000 -0.01459 -0.01462 1.03359 D30 -1.04622 0.00090 0.00000 0.01014 0.01016 -1.03606 D31 -1.04622 0.00055 0.00000 0.00994 0.00995 -1.03627 D32 -3.14063 -0.00144 0.00000 -0.01953 -0.01955 3.12301 D33 1.04812 0.00056 0.00000 0.00521 0.00523 1.05336 D34 1.04822 0.00055 0.00000 0.00997 0.00997 1.05819 D35 -1.04619 -0.00144 0.00000 -0.01950 -0.01952 -1.06571 D36 -3.14062 0.00056 0.00000 0.00524 0.00526 -3.13536 Item Value Threshold Converged? Maximum Force 0.041516 0.000450 NO RMS Force 0.007158 0.000300 NO Maximum Displacement 0.191716 0.001800 NO RMS Displacement 0.043957 0.001200 NO Predicted change in Energy=-5.334562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316290 -0.222959 -0.776438 2 1 0 2.165255 0.043043 -0.145842 3 1 0 1.374454 -1.273977 -1.062381 4 1 0 1.297329 0.407077 -1.667791 5 6 0 -0.119395 1.468349 0.410907 6 1 0 -0.126051 2.077815 -0.495603 7 1 0 -1.056288 1.595746 0.957983 8 6 0 -1.171992 -0.372751 -0.872877 9 1 0 -1.076687 -1.420408 -1.160105 10 1 0 -2.094221 -0.222387 -0.308140 11 1 0 -1.164858 0.260823 -1.762017 12 6 0 0.016043 -0.897908 1.256903 13 1 0 -0.919902 -0.744608 1.797557 14 1 0 0.097347 -1.937595 0.937151 15 1 0 0.863623 -0.631247 1.889035 16 7 0 0.020222 -0.007137 0.010768 17 6 0 0.995492 1.889706 1.263967 18 7 0 1.878186 2.227603 1.940817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090481 0.000000 3 H 1.090773 1.788840 0.000000 4 H 1.091702 1.789454 1.788410 0.000000 5 C 2.516248 2.749744 3.452899 2.730273 0.000000 6 H 2.729978 3.084269 3.715813 2.488253 1.092362 7 H 3.456158 3.742680 4.269155 3.721174 1.092378 8 C 2.494651 3.440738 2.707860 2.708793 2.479055 9 H 2.703225 3.698729 2.457454 3.038650 3.424822 10 H 3.442512 4.270823 3.702219 3.707760 2.697324 11 H 2.713209 3.707978 3.048476 2.468326 2.696796 12 C 2.506127 2.733531 2.713998 3.449422 2.516590 13 H 3.449366 3.730333 3.704530 4.272133 2.731445 14 H 2.713335 3.061379 2.463639 3.704479 3.453167 15 H 2.734292 2.507914 3.063479 3.730580 2.749453 16 N 1.531687 2.151327 2.142539 2.149450 1.535143 17 C 2.954576 2.601168 3.945174 3.299167 1.465682 18 N 3.701953 3.034610 4.640474 4.083352 2.628197 6 7 8 9 10 6 H 0.000000 7 H 1.791827 0.000000 8 C 2.691023 2.690802 0.000000 9 H 3.685490 3.685633 1.090489 0.000000 10 H 3.033112 2.446626 1.091808 1.787869 0.000000 11 H 2.446300 3.031865 1.091804 1.787907 1.791916 12 C 3.456356 2.730852 2.494630 2.703515 2.712730 13 H 3.722211 2.490129 2.707960 3.037935 2.466922 14 H 4.269217 3.716961 2.708534 2.458520 3.048878 15 H 3.742322 3.084220 3.440742 3.699301 3.707235 16 N 2.150543 2.150656 1.528357 2.138103 2.149164 17 C 2.095073 2.095194 3.792467 4.596401 4.059407 18 N 3.158409 3.158535 4.897173 5.626275 5.180760 11 12 13 14 15 11 H 0.000000 12 C 3.442537 0.000000 13 H 3.706948 1.091696 0.000000 14 H 3.702932 1.090780 1.788382 0.000000 15 H 4.270913 1.090454 1.789463 1.788800 0.000000 16 N 2.149182 1.531777 2.149491 2.142615 2.151447 17 C 4.059181 2.954685 3.300464 3.944833 2.600636 18 N 5.180667 3.701909 4.084588 4.639785 3.033981 16 17 18 16 N 0.000000 17 C 2.473797 0.000000 18 N 3.488722 1.162519 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 -0.590620 -0.889153 -1.256052 2 1 0 0.356608 -1.429432 -1.258345 3 1 0 -1.424727 -1.591799 -1.237585 4 1 0 -0.660549 -0.248053 -2.136912 5 6 0 0.474880 1.010988 0.003183 6 1 0 0.389021 1.632698 -0.890886 7 1 0 0.388910 1.627384 0.900933 8 6 0 -1.990187 0.748013 0.002592 9 1 0 -2.804126 0.022298 -0.000237 10 1 0 -2.043743 1.366273 0.900885 11 1 0 -2.043459 1.373039 -0.891019 12 6 0 -0.590680 -0.897703 1.250061 13 1 0 -0.662224 -0.262709 2.135196 14 1 0 -1.423950 -1.601182 1.226037 15 1 0 0.357135 -1.436904 1.249558 16 7 0 -0.666362 -0.015764 -0.000058 17 6 0 1.780882 0.345721 0.001160 18 7 0 2.818570 -0.178350 -0.000411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981393 1.7340719 1.7209760 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.8721659223 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.722745397 A.U. after 14 cycles Convg = 0.4813D-08 -V/T = 2.0093 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 0.002833218 0.000374671 -0.001271512 2 1 -0.000698471 0.000491025 0.001050881 3 1 -0.000933757 -0.000138119 0.000585837 4 1 -0.001007032 0.000192073 0.000409438 5 6 0.010558469 0.007775213 0.009356130 6 1 -0.002187685 -0.001698089 -0.002606624 7 1 -0.002711230 -0.001986078 -0.001753793 8 6 -0.003134648 -0.000745663 -0.002250738 9 1 0.000397778 -0.000157352 0.000201845 10 1 0.000746548 0.000183275 0.000614597 11 1 0.000815845 0.000211552 0.000505550 12 6 0.000111962 -0.001001111 0.002918497 13 1 -0.000173105 0.000636941 -0.000885963 14 1 0.000093605 0.000402089 -0.001038540 15 1 0.000443597 0.001084707 -0.000704445 16 7 -0.001475595 -0.002103523 -0.001617595 17 6 -0.004610753 -0.003801303 -0.004200554 18 7 0.000931256 0.000279690 0.000686989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010558469 RMS 0.002714315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005847100 RMS 0.001215531 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= -5.58D-03 DEPred=-5.33D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6522D-01 Trust test= 1.05D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00244 0.00245 0.04661 Eigenvalues --- 0.04804 0.04919 0.05044 0.05045 0.05618 Eigenvalues --- 0.05797 0.05813 0.05814 0.05886 0.05886 Eigenvalues --- 0.05894 0.06075 0.14282 0.14519 0.15331 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.22804 0.26779 0.31280 0.31406 0.31412 Eigenvalues --- 0.32395 0.34777 0.34790 0.34792 0.34792 Eigenvalues --- 0.34793 0.34793 0.34794 0.34795 0.34796 Eigenvalues --- 0.34797 0.34954 1.36866 RFO step: Lambda=-9.08039456D-04 EMin= 2.43779681D-03 Quartic linear search produced a step of 0.06078. Iteration 1 RMS(Cart)= 0.01619152 RMS(Int)= 0.00021083 Iteration 2 RMS(Cart)= 0.00019099 RMS(Int)= 0.00012575 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 0.00018 0.00004 0.00057 0.00060 2.06131 R2 2.06126 -0.00007 0.00007 -0.00018 -0.00011 2.06116 R3 2.06302 -0.00021 0.00017 -0.00055 -0.00038 2.06264 R4 2.89447 -0.00037 0.00256 -0.00019 0.00237 2.89684 R5 2.06426 0.00123 0.00025 0.00383 0.00409 2.06835 R6 2.06430 0.00121 0.00025 0.00380 0.00405 2.06835 R7 2.90100 0.00075 0.00296 0.00372 0.00668 2.90768 R8 2.76974 -0.00585 -0.00854 -0.02507 -0.03361 2.73613 R9 2.06073 0.00013 0.00004 0.00040 0.00044 2.06117 R10 2.06322 -0.00028 0.00019 -0.00079 -0.00060 2.06262 R11 2.06321 -0.00028 0.00019 -0.00078 -0.00059 2.06262 R12 2.88818 0.00158 0.00217 0.00619 0.00837 2.89654 R13 2.06301 -0.00020 0.00018 -0.00054 -0.00036 2.06265 R14 2.06127 -0.00007 0.00007 -0.00018 -0.00012 2.06116 R15 2.06066 0.00020 0.00004 0.00062 0.00066 2.06132 R16 2.89464 -0.00042 0.00256 -0.00037 0.00219 2.89683 R17 2.19684 0.00119 0.00183 0.00181 0.00364 2.20048 A1 1.92316 0.00127 0.00015 0.00838 0.00848 1.93164 A2 1.92292 0.00124 0.00015 0.00774 0.00785 1.93078 A3 1.90412 -0.00152 0.00022 -0.01020 -0.01003 1.89410 A4 1.92087 0.00112 0.00001 0.00791 0.00789 1.92876 A5 1.89191 -0.00112 -0.00053 -0.00732 -0.00788 1.88402 A6 1.90034 -0.00108 -0.00002 -0.00713 -0.00718 1.89316 A7 1.92337 0.00129 0.00017 -0.00709 -0.00775 1.91562 A8 1.89705 -0.00301 -0.00021 -0.02398 -0.02454 1.87251 A9 1.90418 0.00350 -0.00101 0.02964 0.02865 1.93282 A10 1.89719 -0.00303 -0.00020 -0.02412 -0.02467 1.87252 A11 1.90433 0.00350 -0.00098 0.02946 0.02850 1.93282 A12 1.93782 -0.00228 0.00227 -0.00446 -0.00217 1.93564 A13 1.92024 0.00069 -0.00002 0.00500 0.00497 1.92521 A14 1.92030 0.00069 -0.00004 0.00495 0.00490 1.92520 A15 1.89013 -0.00025 -0.00063 -0.00143 -0.00207 1.88806 A16 1.92499 0.00102 0.00027 0.00597 0.00620 1.93119 A17 1.90382 -0.00110 0.00021 -0.00742 -0.00724 1.89658 A18 1.90385 -0.00110 0.00020 -0.00743 -0.00726 1.89659 A19 1.92082 0.00112 0.00001 0.00798 0.00796 1.92878 A20 1.92298 0.00124 0.00014 0.00775 0.00784 1.93082 A21 1.90030 -0.00108 -0.00002 -0.00712 -0.00717 1.89313 A22 1.92312 0.00128 0.00014 0.00844 0.00853 1.93165 A23 1.89189 -0.00113 -0.00051 -0.00735 -0.00790 1.88400 A24 1.90421 -0.00153 0.00023 -0.01032 -0.01013 1.89408 A25 1.92447 -0.00056 0.00084 -0.01022 -0.00946 1.91501 A26 1.90626 0.00022 -0.00027 0.00812 0.00787 1.91413 A27 1.91609 0.00018 0.00034 -0.00212 -0.00192 1.91417 A28 1.88565 0.00054 -0.00152 0.00711 0.00565 1.89130 A29 1.92478 -0.00059 0.00086 -0.01057 -0.00979 1.91499 A30 1.90616 0.00024 -0.00027 0.00818 0.00794 1.91409 A31 3.14462 -0.00016 0.00018 -0.00328 -0.00310 3.14152 A32 3.13988 0.00009 -0.00010 0.00178 0.00167 3.14156 D1 1.06732 -0.00056 0.00115 -0.02961 -0.02845 1.03887 D2 3.13686 -0.00010 -0.00037 -0.02208 -0.02246 3.11440 D3 -1.05676 0.00043 -0.00066 -0.00837 -0.00903 -1.06578 D4 -3.12139 -0.00057 0.00115 -0.02978 -0.02862 3.13318 D5 -1.05186 -0.00011 -0.00037 -0.02225 -0.02262 -1.07448 D6 1.03771 0.00042 -0.00066 -0.00853 -0.00919 1.02852 D7 -1.03189 -0.00051 0.00084 -0.02864 -0.02779 -1.05968 D8 1.03765 -0.00005 -0.00068 -0.02111 -0.02180 1.01585 D9 3.12722 0.00048 -0.00096 -0.00740 -0.00836 3.11885 D10 1.03490 0.00126 -0.00069 0.02661 0.02564 1.06054 D11 -1.04720 0.00100 0.00006 0.01838 0.01820 -1.02900 D12 -3.12936 0.00073 0.00080 0.01027 0.01087 -3.11849 D13 3.12859 -0.00072 -0.00073 -0.01012 -0.01065 3.11794 D14 1.04649 -0.00099 0.00002 -0.01835 -0.01809 1.02840 D15 -1.03566 -0.00126 0.00076 -0.02646 -0.02542 -1.06108 D16 -1.05971 0.00026 -0.00069 0.00809 0.00736 -1.05235 D17 3.14137 0.00000 0.00007 -0.00014 -0.00008 3.14129 D18 1.05922 -0.00027 0.00081 -0.00825 -0.00741 1.05181 D19 1.04748 0.00024 0.00005 0.00408 0.00413 1.05161 D20 3.14107 0.00001 0.00000 0.00063 0.00063 -3.14149 D21 -1.04821 -0.00025 -0.00004 -0.00320 -0.00323 -1.05144 D22 3.13719 0.00029 -0.00022 0.00498 0.00475 -3.14125 D23 -1.05240 0.00006 -0.00028 0.00153 0.00124 -1.05115 D24 1.04151 -0.00020 -0.00031 -0.00230 -0.00262 1.03889 D25 -1.04234 0.00020 0.00035 0.00326 0.00361 -1.03872 D26 1.05126 -0.00003 0.00030 -0.00019 0.00011 1.05137 D27 -3.13802 -0.00029 0.00026 -0.00402 -0.00375 3.14141 D28 -3.12569 -0.00048 0.00090 0.00626 0.00717 -3.11853 D29 1.03359 0.00049 -0.00089 0.02730 0.02640 1.05999 D30 -1.03606 0.00004 0.00062 0.01993 0.02056 -1.01550 D31 -1.03627 -0.00041 0.00060 0.00747 0.00807 -1.02821 D32 3.12301 0.00056 -0.00119 0.02851 0.02730 -3.13287 D33 1.05336 0.00011 0.00032 0.02114 0.02146 1.07482 D34 1.05819 -0.00042 0.00061 0.00728 0.00789 1.06608 D35 -1.06571 0.00055 -0.00119 0.02832 0.02713 -1.03858 D36 -3.13536 0.00010 0.00032 0.02096 0.02129 -3.11408 Item Value Threshold Converged? Maximum Force 0.005847 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.067028 0.001800 NO RMS Displacement 0.016238 0.001200 NO Predicted change in Energy=-4.774026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319290 -0.218317 -0.773277 2 1 0 2.156452 0.070056 -0.136218 3 1 0 1.384417 -1.273795 -1.040462 4 1 0 1.287544 0.402109 -1.670742 5 6 0 -0.110076 1.469420 0.417446 6 1 0 -0.131041 2.060992 -0.503198 7 1 0 -1.060423 1.578863 0.949272 8 6 0 -1.180233 -0.369514 -0.877194 9 1 0 -1.086853 -1.417387 -1.165143 10 1 0 -2.096932 -0.214025 -0.305497 11 1 0 -1.165474 0.269251 -1.762134 12 6 0 0.018878 -0.893249 1.260309 13 1 0 -0.924883 -0.746325 1.788622 14 1 0 0.119252 -1.930571 0.938509 15 1 0 0.860930 -0.602028 1.889584 16 7 0 0.017500 -0.008428 0.008515 17 6 0 0.997748 1.870001 1.259271 18 7 0 1.888752 2.192133 1.936230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090800 0.000000 3 H 1.090717 1.794333 0.000000 4 H 1.091503 1.794442 1.793123 0.000000 5 C 2.511844 2.720646 3.447351 2.730022 0.000000 6 H 2.715078 3.054689 3.702170 2.475366 1.094524 7 H 3.443844 3.715250 4.251346 3.709741 1.094521 8 C 2.506247 3.446119 2.724300 2.704634 2.490583 9 H 2.716772 3.713516 2.478575 3.033802 3.433997 10 H 3.448102 4.266220 3.712556 3.701107 2.702633 11 H 2.718384 3.703846 3.066552 2.458313 2.702746 12 C 2.506407 2.729005 2.702417 3.446524 2.511823 13 H 3.446510 3.723723 3.689825 4.263910 2.730121 14 H 2.702243 3.050857 2.438919 3.689782 3.447323 15 H 2.729131 2.496788 3.051308 3.723736 2.720467 16 N 1.532941 2.145279 2.137748 2.145101 1.538680 17 C 2.931844 2.555345 3.914299 3.289934 1.447898 18 N 3.670965 2.978241 4.596489 4.071349 2.612343 6 7 8 9 10 6 H 0.000000 7 H 1.790494 0.000000 8 C 2.673581 2.673295 0.000000 9 H 3.667542 3.667284 1.090722 0.000000 10 H 3.013223 2.421414 1.091491 1.790903 0.000000 11 H 2.421839 3.012946 1.091493 1.790902 1.795261 12 C 3.443831 2.715323 2.506210 2.716649 2.718409 13 H 3.709940 2.475758 2.704397 3.033362 2.458124 14 H 4.251322 3.702415 2.724397 2.478588 3.066847 15 H 3.714981 3.054844 3.446080 3.713492 3.703765 16 N 2.136917 2.136923 1.532785 2.140616 2.147486 17 C 2.101651 2.101649 3.784642 4.585877 4.045826 18 N 3.169790 3.169830 4.888360 5.612609 5.167264 11 12 13 14 15 11 H 0.000000 12 C 3.448081 0.000000 13 H 3.700965 1.091506 0.000000 14 H 3.712575 1.090718 1.793139 0.000000 15 H 4.266202 1.090801 1.794476 1.794340 0.000000 16 N 2.147494 1.532938 2.145077 2.137726 2.145263 17 C 4.046086 2.931508 3.289664 3.913948 2.554788 18 N 5.167559 3.670542 4.070979 4.596005 2.977572 16 17 18 16 N 0.000000 17 C 2.460442 0.000000 18 N 3.472771 1.164444 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 -0.571142 -0.896410 -1.252776 2 1 0 0.395018 -1.402723 -1.247803 3 1 0 -1.385761 -1.620905 -1.218619 4 1 0 -0.665255 -0.256291 -2.131848 5 6 0 0.473892 1.013974 -0.000700 6 1 0 0.353418 1.631399 -0.896386 7 1 0 0.353385 1.632662 0.894108 8 6 0 -2.001208 0.736701 -0.000126 9 1 0 -2.807732 0.002403 0.000481 10 1 0 -2.052179 1.356079 0.897162 11 1 0 -2.052602 1.355054 -0.898098 12 6 0 -0.570720 -0.895134 1.253631 13 1 0 -0.664875 -0.254134 2.132062 14 1 0 -1.385166 -1.619863 1.220299 15 1 0 0.395570 -1.401206 1.248985 16 7 0 -0.667216 -0.018211 -0.000001 17 6 0 1.764382 0.357432 -0.000211 18 7 0 2.802209 -0.170625 0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046146 1.7473831 1.7337534 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.3922693896 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.723158985 A.U. after 12 cycles Convg = 0.5692D-08 -V/T = 2.0093 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 -0.000086318 -0.000367080 -0.000341973 2 1 -0.000096617 -0.000171305 -0.000219887 3 1 0.000226806 0.000210044 -0.000114733 4 1 0.000069773 -0.000170070 0.000127012 5 6 -0.001803202 0.001664047 -0.000602088 6 1 -0.000621824 0.000176984 0.000135501 7 1 -0.000222415 0.000382922 -0.000486171 8 6 0.000372331 0.000165205 0.000286381 9 1 0.000159361 0.000087126 0.000129839 10 1 0.000223704 -0.000031001 0.000029976 11 1 0.000136785 -0.000075457 0.000166230 12 6 -0.000225469 -0.000445132 -0.000128029 13 1 0.000192563 -0.000111025 -0.000051823 14 1 -0.000053544 0.000065928 0.000322054 15 1 -0.000186116 -0.000220127 -0.000084819 16 7 -0.000196409 -0.002232302 -0.000865017 17 6 0.004721105 0.002021361 0.003678835 18 7 -0.002610513 -0.000950118 -0.001981287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721105 RMS 0.001105531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003409547 RMS 0.000653325 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= -4.14D-04 DEPred=-4.77D-04 R= 8.66D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7709D-01 Trust test= 8.66D-01 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00249 0.04722 Eigenvalues --- 0.04876 0.04966 0.05044 0.05046 0.05653 Eigenvalues --- 0.05680 0.05883 0.05907 0.05911 0.05938 Eigenvalues --- 0.05970 0.05973 0.14303 0.14490 0.15291 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16353 Eigenvalues --- 0.23274 0.27680 0.31226 0.31406 0.31984 Eigenvalues --- 0.34465 0.34784 0.34791 0.34792 0.34792 Eigenvalues --- 0.34793 0.34793 0.34794 0.34795 0.34797 Eigenvalues --- 0.34892 0.35981 1.40280 RFO step: Lambda=-7.54160079D-05 EMin= 2.43943614D-03 Quartic linear search produced a step of -0.12193. Iteration 1 RMS(Cart)= 0.00563500 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06131 -0.00025 -0.00007 -0.00051 -0.00059 2.06072 R2 2.06116 -0.00016 0.00001 -0.00042 -0.00040 2.06075 R3 2.06264 -0.00020 0.00005 -0.00057 -0.00053 2.06211 R4 2.89684 0.00044 -0.00029 0.00159 0.00130 2.89814 R5 2.06835 -0.00001 -0.00050 0.00069 0.00019 2.06854 R6 2.06835 -0.00001 -0.00049 0.00069 0.00020 2.06854 R7 2.90768 0.00340 -0.00081 0.01047 0.00966 2.91734 R8 2.73613 0.00290 0.00410 0.00302 0.00712 2.74325 R9 2.06117 -0.00011 -0.00005 -0.00019 -0.00024 2.06092 R10 2.06262 -0.00017 0.00007 -0.00054 -0.00047 2.06215 R11 2.06262 -0.00018 0.00007 -0.00054 -0.00047 2.06215 R12 2.89654 -0.00108 -0.00102 -0.00155 -0.00257 2.89397 R13 2.06265 -0.00021 0.00004 -0.00058 -0.00053 2.06211 R14 2.06116 -0.00016 0.00001 -0.00042 -0.00041 2.06075 R15 2.06132 -0.00025 -0.00008 -0.00051 -0.00059 2.06072 R16 2.89683 0.00046 -0.00027 0.00159 0.00133 2.89816 R17 2.20048 -0.00341 -0.00044 -0.00157 -0.00202 2.19846 A1 1.93164 -0.00023 -0.00103 0.00033 -0.00070 1.93094 A2 1.93078 -0.00009 -0.00096 0.00093 -0.00002 1.93075 A3 1.89410 0.00014 0.00122 -0.00098 0.00025 1.89434 A4 1.92876 -0.00021 -0.00096 0.00016 -0.00080 1.92796 A5 1.88402 0.00037 0.00096 0.00062 0.00158 1.88561 A6 1.89316 0.00004 0.00088 -0.00112 -0.00024 1.89292 A7 1.91562 -0.00062 0.00094 -0.00785 -0.00682 1.90881 A8 1.87251 0.00020 0.00299 -0.00365 -0.00062 1.87189 A9 1.93282 -0.00017 -0.00349 0.00589 0.00239 1.93521 A10 1.87252 0.00020 0.00301 -0.00366 -0.00062 1.87190 A11 1.93282 -0.00017 -0.00347 0.00590 0.00242 1.93524 A12 1.93564 0.00058 0.00026 0.00267 0.00293 1.93857 A13 1.92521 0.00016 -0.00061 0.00154 0.00094 1.92615 A14 1.92520 0.00016 -0.00060 0.00153 0.00093 1.92613 A15 1.88806 -0.00025 0.00025 -0.00189 -0.00163 1.88643 A16 1.93119 0.00017 -0.00076 0.00235 0.00160 1.93279 A17 1.89658 -0.00013 0.00088 -0.00187 -0.00099 1.89560 A18 1.89659 -0.00013 0.00088 -0.00188 -0.00099 1.89560 A19 1.92878 -0.00021 -0.00097 0.00015 -0.00082 1.92796 A20 1.93082 -0.00009 -0.00096 0.00088 -0.00007 1.93076 A21 1.89313 0.00004 0.00087 -0.00108 -0.00021 1.89292 A22 1.93165 -0.00024 -0.00104 0.00033 -0.00071 1.93094 A23 1.88400 0.00038 0.00096 0.00063 0.00160 1.88560 A24 1.89408 0.00015 0.00123 -0.00097 0.00027 1.89435 A25 1.91501 0.00019 0.00115 0.00161 0.00277 1.91778 A26 1.91413 -0.00014 -0.00096 -0.00162 -0.00258 1.91155 A27 1.91417 0.00002 0.00023 0.00080 0.00104 1.91521 A28 1.89130 -0.00013 -0.00069 -0.00085 -0.00154 1.88976 A29 1.91499 0.00020 0.00119 0.00163 0.00282 1.91781 A30 1.91409 -0.00014 -0.00097 -0.00159 -0.00255 1.91154 A31 3.14152 -0.00002 0.00038 -0.00087 -0.00049 3.14103 A32 3.14156 0.00002 -0.00020 0.00061 0.00041 3.14197 D1 1.03887 0.00018 0.00347 -0.00023 0.00324 1.04211 D2 3.11440 0.00005 0.00274 -0.00128 0.00146 3.11586 D3 -1.06578 -0.00020 0.00110 -0.00375 -0.00265 -1.06843 D4 3.13318 0.00020 0.00349 -0.00004 0.00345 3.13663 D5 -1.07448 0.00007 0.00276 -0.00108 0.00167 -1.07280 D6 1.02852 -0.00018 0.00112 -0.00356 -0.00244 1.02609 D7 -1.05968 0.00018 0.00339 -0.00012 0.00327 -1.05641 D8 1.01585 0.00005 0.00266 -0.00117 0.00149 1.01734 D9 3.11885 -0.00020 0.00102 -0.00364 -0.00262 3.11623 D10 1.06054 0.00013 -0.00313 0.00573 0.00263 1.06317 D11 -1.02900 0.00026 -0.00222 0.00727 0.00508 -1.02393 D12 -3.11849 0.00040 -0.00133 0.00875 0.00745 -3.11104 D13 3.11794 -0.00040 0.00130 -0.00723 -0.00595 3.11199 D14 1.02840 -0.00026 0.00221 -0.00569 -0.00351 1.02489 D15 -1.06108 -0.00012 0.00310 -0.00421 -0.00114 -1.06222 D16 -1.05235 -0.00013 -0.00090 -0.00074 -0.00164 -1.05399 D17 3.14129 0.00000 0.00001 0.00079 0.00080 -3.14109 D18 1.05181 0.00014 0.00090 0.00228 0.00318 1.05499 D19 1.05161 -0.00008 -0.00050 -0.00040 -0.00090 1.05070 D20 -3.14149 0.00000 -0.00008 0.00009 0.00002 -3.14147 D21 -1.05144 0.00008 0.00039 0.00062 0.00102 -1.05042 D22 -3.14125 -0.00010 -0.00058 -0.00070 -0.00128 3.14066 D23 -1.05115 -0.00003 -0.00015 -0.00021 -0.00036 -1.05152 D24 1.03889 0.00005 0.00032 0.00032 0.00064 1.03953 D25 -1.03872 -0.00005 -0.00044 -0.00007 -0.00052 -1.03924 D26 1.05137 0.00002 -0.00001 0.00042 0.00040 1.05177 D27 3.14141 0.00010 0.00046 0.00095 0.00141 -3.14037 D28 -3.11853 0.00020 -0.00087 0.00263 0.00175 -3.11677 D29 1.05999 -0.00018 -0.00322 -0.00088 -0.00410 1.05589 D30 -1.01550 -0.00005 -0.00251 0.00013 -0.00237 -1.01788 D31 -1.02821 0.00018 -0.00098 0.00255 0.00157 -1.02663 D32 -3.13287 -0.00020 -0.00333 -0.00096 -0.00429 -3.13716 D33 1.07482 -0.00007 -0.00262 0.00006 -0.00256 1.07226 D34 1.06608 0.00020 -0.00096 0.00276 0.00180 1.06788 D35 -1.03858 -0.00018 -0.00331 -0.00075 -0.00406 -1.04264 D36 -3.11408 -0.00005 -0.00260 0.00026 -0.00233 -3.11641 Item Value Threshold Converged? Maximum Force 0.003410 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.025968 0.001800 NO RMS Displacement 0.005633 0.001200 NO Predicted change in Energy=-4.615279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319341 -0.222024 -0.775571 2 1 0 2.158493 0.063426 -0.140349 3 1 0 1.382495 -1.276905 -1.044706 4 1 0 1.287217 0.399194 -1.672134 5 6 0 -0.110089 1.473580 0.419096 6 1 0 -0.136329 2.063865 -0.502360 7 1 0 -1.062627 1.582629 0.947284 8 6 0 -1.177755 -0.368958 -0.875674 9 1 0 -1.083455 -1.416757 -1.163106 10 1 0 -2.093555 -0.213288 -0.303060 11 1 0 -1.161528 0.270239 -1.759968 12 6 0 0.017586 -0.897772 1.259416 13 1 0 -0.925592 -0.749184 1.787721 14 1 0 0.114488 -1.934881 0.936599 15 1 0 0.860128 -0.611117 1.889586 16 7 0 0.019121 -0.009235 0.009395 17 6 0 0.998930 1.880499 1.262792 18 7 0 1.887979 2.205875 1.938934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090489 0.000000 3 H 1.090503 1.793467 0.000000 4 H 1.091224 1.793942 1.792220 0.000000 5 C 2.519042 2.729097 3.454807 2.734961 0.000000 6 H 2.723768 3.065782 3.709679 2.483140 1.094626 7 H 3.449460 3.723780 4.257180 3.712632 1.094625 8 C 2.503417 3.443575 2.721731 2.701942 2.492245 9 H 2.711272 3.707721 2.472749 3.029335 3.435819 10 H 3.445461 4.264147 3.710020 3.698529 2.702068 11 H 2.714051 3.699794 3.062240 2.453710 2.702198 12 C 2.508460 2.732531 2.704755 3.447908 2.519077 13 H 3.447911 3.726844 3.691667 4.264492 2.734750 14 H 2.705009 3.054669 2.442610 3.691705 3.454830 15 H 2.732276 2.502278 3.053885 3.726792 2.729399 16 N 1.533631 2.145836 2.139371 2.145326 1.543791 17 C 2.945877 2.571992 3.929487 3.300176 1.451664 18 N 3.685998 2.997779 4.613825 4.082257 2.615041 6 7 8 9 10 6 H 0.000000 7 H 1.786360 0.000000 8 C 2.672556 2.673036 0.000000 9 H 3.667201 3.667491 1.090593 0.000000 10 H 3.009299 2.418985 1.091242 1.791178 0.000000 11 H 2.418616 3.010209 1.091244 1.791172 1.795844 12 C 3.449470 2.723358 2.503416 2.711134 2.714179 13 H 3.712230 2.482431 2.702190 3.029514 2.454117 14 H 4.257168 3.709257 2.721459 2.472303 3.062040 15 H 3.724226 3.065525 3.443583 3.707492 3.700028 16 N 2.140982 2.140992 1.531424 2.138118 2.145382 17 C 2.106704 2.106725 3.790917 4.592734 4.049605 18 N 3.174572 3.174568 4.893925 5.619211 5.170251 11 12 13 14 15 11 H 0.000000 12 C 3.445467 0.000000 13 H 3.698782 1.091224 0.000000 14 H 3.709750 1.090502 1.792220 0.000000 15 H 4.264168 1.090487 1.793943 1.793464 0.000000 16 N 2.145387 1.533640 2.145332 2.139372 2.145849 17 C 4.049394 2.946496 3.300692 3.930109 2.572991 18 N 5.169918 3.686833 4.083065 4.614737 2.999059 16 17 18 16 N 0.000000 17 C 2.470248 0.000000 18 N 3.481733 1.163377 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 -0.580793 -0.895998 -1.254246 2 1 0 0.380888 -1.410123 -1.250991 3 1 0 -1.400678 -1.614269 -1.221505 4 1 0 -0.670600 -0.254280 -2.132257 5 6 0 0.480691 1.013096 0.000417 6 1 0 0.359613 1.634555 -0.892520 7 1 0 0.359609 1.633851 0.893841 8 6 0 -1.996978 0.743947 -0.000413 9 1 0 -2.806346 0.012978 -0.000583 10 1 0 -2.044089 1.362354 0.897452 11 1 0 -2.043615 1.362229 -0.898391 12 6 0 -0.581655 -0.896135 1.254214 13 1 0 -0.671508 -0.254439 2.132236 14 1 0 -1.401852 -1.614031 1.221105 15 1 0 0.379792 -1.410695 1.251286 16 7 0 -0.668449 -0.017809 -0.000004 17 6 0 1.773760 0.353322 0.000134 18 7 0 2.809682 -0.176122 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950156 1.7398488 1.7258111 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0097985236 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.723199879 A.U. after 12 cycles Convg = 0.4014D-08 -V/T = 2.0093 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 -0.000142223 0.000288795 0.000227556 2 1 0.000045190 -0.000022875 -0.000034358 3 1 0.000014527 0.000004883 0.000003068 4 1 0.000054226 -0.000011446 0.000016884 5 6 -0.000430099 0.000702835 -0.000047436 6 1 0.000117394 -0.000044353 0.000111445 7 1 0.000159938 -0.000021285 0.000041873 8 6 0.000220081 0.000260570 0.000228545 9 1 -0.000071502 0.000031877 -0.000034709 10 1 -0.000054944 -0.000066123 -0.000130258 11 1 -0.000116677 -0.000097135 -0.000030647 12 6 0.000047284 0.000399387 -0.000066930 13 1 0.000041553 -0.000019805 0.000033716 14 1 0.000011554 0.000001167 0.000014414 15 1 -0.000000554 -0.000041377 0.000041172 16 7 0.000161176 -0.001022368 -0.000237312 17 6 0.000592793 -0.000094168 0.000363866 18 7 -0.000649718 -0.000248579 -0.000500891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022368 RMS 0.000260072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000853896 RMS 0.000151571 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.09D-05 DEPred=-4.62D-05 R= 8.86D-01 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1755D-02 Trust test= 8.86D-01 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00249 0.04725 Eigenvalues --- 0.04890 0.05035 0.05044 0.05133 0.05649 Eigenvalues --- 0.05869 0.05905 0.05905 0.05953 0.05960 Eigenvalues --- 0.05964 0.06345 0.14300 0.14521 0.15529 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16116 0.16415 Eigenvalues --- 0.22326 0.27944 0.31166 0.31406 0.31831 Eigenvalues --- 0.34664 0.34763 0.34790 0.34792 0.34792 Eigenvalues --- 0.34793 0.34793 0.34795 0.34795 0.34797 Eigenvalues --- 0.34949 0.36773 1.35550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.44012480D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92509 0.07491 Iteration 1 RMS(Cart)= 0.00251318 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06072 0.00001 0.00004 -0.00008 -0.00003 2.06069 R2 2.06075 0.00000 0.00003 -0.00007 -0.00004 2.06071 R3 2.06211 -0.00002 0.00004 -0.00014 -0.00010 2.06202 R4 2.89814 -0.00017 -0.00010 -0.00024 -0.00034 2.89780 R5 2.06854 -0.00012 -0.00001 -0.00029 -0.00031 2.06824 R6 2.06854 -0.00012 -0.00001 -0.00029 -0.00031 2.06823 R7 2.91734 0.00029 -0.00072 0.00241 0.00169 2.91903 R8 2.74325 -0.00021 -0.00053 0.00037 -0.00016 2.74308 R9 2.06092 -0.00003 0.00002 -0.00012 -0.00010 2.06082 R10 2.06215 -0.00003 0.00004 -0.00015 -0.00011 2.06204 R11 2.06215 -0.00003 0.00004 -0.00015 -0.00012 2.06203 R12 2.89397 -0.00003 0.00019 -0.00048 -0.00028 2.89369 R13 2.06211 -0.00002 0.00004 -0.00014 -0.00010 2.06202 R14 2.06075 0.00000 0.00003 -0.00007 -0.00004 2.06071 R15 2.06072 0.00001 0.00004 -0.00007 -0.00002 2.06070 R16 2.89816 -0.00018 -0.00010 -0.00026 -0.00036 2.89780 R17 2.19846 -0.00085 0.00015 -0.00086 -0.00071 2.19775 A1 1.93094 -0.00004 0.00005 -0.00045 -0.00040 1.93055 A2 1.93075 -0.00006 0.00000 -0.00029 -0.00029 1.93046 A3 1.89434 0.00008 -0.00002 0.00050 0.00049 1.89483 A4 1.92796 -0.00002 0.00006 -0.00026 -0.00020 1.92777 A5 1.88561 -0.00001 -0.00012 0.00018 0.00006 1.88566 A6 1.89292 0.00006 0.00002 0.00036 0.00038 1.89330 A7 1.90881 0.00006 0.00051 0.00045 0.00096 1.90977 A8 1.87189 0.00015 0.00005 0.00086 0.00090 1.87279 A9 1.93521 0.00018 -0.00018 0.00037 0.00020 1.93540 A10 1.87190 0.00015 0.00005 0.00081 0.00086 1.87276 A11 1.93524 0.00018 -0.00018 0.00029 0.00011 1.93535 A12 1.93857 -0.00072 -0.00022 -0.00272 -0.00294 1.93563 A13 1.92615 -0.00012 -0.00007 -0.00067 -0.00074 1.92541 A14 1.92613 -0.00012 -0.00007 -0.00066 -0.00073 1.92541 A15 1.88643 0.00006 0.00012 -0.00004 0.00009 1.88651 A16 1.93279 -0.00015 -0.00012 -0.00041 -0.00053 1.93226 A17 1.89560 0.00018 0.00007 0.00093 0.00100 1.89660 A18 1.89560 0.00018 0.00007 0.00091 0.00099 1.89659 A19 1.92796 -0.00002 0.00006 -0.00026 -0.00019 1.92777 A20 1.93076 -0.00006 0.00001 -0.00030 -0.00029 1.93046 A21 1.89292 0.00006 0.00002 0.00037 0.00038 1.89330 A22 1.93094 -0.00004 0.00005 -0.00044 -0.00039 1.93055 A23 1.88560 -0.00001 -0.00012 0.00019 0.00007 1.88567 A24 1.89435 0.00007 -0.00002 0.00048 0.00046 1.89481 A25 1.91778 -0.00009 -0.00021 -0.00104 -0.00125 1.91653 A26 1.91155 0.00006 0.00019 0.00093 0.00113 1.91268 A27 1.91521 0.00003 -0.00008 0.00033 0.00025 1.91546 A28 1.88976 0.00003 0.00012 -0.00004 0.00008 1.88984 A29 1.91781 -0.00010 -0.00021 -0.00114 -0.00135 1.91646 A30 1.91154 0.00006 0.00019 0.00096 0.00115 1.91269 A31 3.14103 -0.00004 0.00004 -0.00071 -0.00068 3.14035 A32 3.14197 0.00001 -0.00003 0.00031 0.00028 3.14225 D1 1.04211 -0.00005 -0.00024 0.00265 0.00241 1.04452 D2 3.11586 -0.00002 -0.00011 0.00255 0.00244 3.11830 D3 -1.06843 0.00011 0.00020 0.00451 0.00471 -1.06372 D4 3.13663 -0.00006 -0.00026 0.00250 0.00225 3.13888 D5 -1.07280 -0.00003 -0.00013 0.00240 0.00227 -1.07053 D6 1.02609 0.00010 0.00018 0.00437 0.00455 1.03063 D7 -1.05641 -0.00006 -0.00024 0.00250 0.00225 -1.05416 D8 1.01734 -0.00003 -0.00011 0.00240 0.00228 1.01962 D9 3.11623 0.00010 0.00020 0.00436 0.00456 3.12079 D10 1.06317 -0.00007 -0.00020 -0.00115 -0.00135 1.06182 D11 -1.02393 -0.00011 -0.00038 -0.00166 -0.00204 -1.02597 D12 -3.11104 -0.00015 -0.00056 -0.00213 -0.00269 -3.11373 D13 3.11199 0.00015 0.00045 0.00022 0.00067 3.11266 D14 1.02489 0.00011 0.00026 -0.00028 -0.00002 1.02487 D15 -1.06222 0.00007 0.00009 -0.00076 -0.00067 -1.06289 D16 -1.05399 0.00003 0.00012 -0.00053 -0.00041 -1.05440 D17 -3.14109 -0.00001 -0.00006 -0.00104 -0.00110 3.14100 D18 1.05499 -0.00005 -0.00024 -0.00151 -0.00175 1.05324 D19 1.05070 0.00005 0.00007 0.00061 0.00067 1.05138 D20 -3.14147 0.00000 0.00000 -0.00013 -0.00013 3.14159 D21 -1.05042 -0.00006 -0.00008 -0.00097 -0.00105 -1.05147 D22 3.14066 0.00004 0.00010 0.00031 0.00040 3.14106 D23 -1.05152 -0.00001 0.00003 -0.00043 -0.00040 -1.05192 D24 1.03953 -0.00007 -0.00005 -0.00127 -0.00132 1.03821 D25 -1.03924 0.00007 0.00004 0.00090 0.00094 -1.03830 D26 1.05177 0.00002 -0.00003 0.00016 0.00013 1.05191 D27 -3.14037 -0.00004 -0.00011 -0.00068 -0.00078 -3.14115 D28 -3.11677 -0.00010 -0.00013 -0.00360 -0.00373 -3.12050 D29 1.05589 0.00005 0.00031 -0.00179 -0.00149 1.05440 D30 -1.01788 0.00003 0.00018 -0.00165 -0.00147 -1.01934 D31 -1.02663 -0.00009 -0.00012 -0.00358 -0.00370 -1.03033 D32 -3.13716 0.00006 0.00032 -0.00178 -0.00146 -3.13862 D33 1.07226 0.00004 0.00019 -0.00163 -0.00144 1.07082 D34 1.06788 -0.00010 -0.00013 -0.00373 -0.00386 1.06402 D35 -1.04264 0.00005 0.00030 -0.00193 -0.00162 -1.04427 D36 -3.11641 0.00002 0.00017 -0.00178 -0.00160 -3.11801 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.013462 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-3.916140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319439 -0.220634 -0.775231 2 1 0 2.158215 0.063122 -0.138784 3 1 0 1.382978 -1.274872 -1.046697 4 1 0 1.288660 0.402443 -1.670488 5 6 0 -0.111180 1.474083 0.418180 6 1 0 -0.135650 2.064984 -0.502736 7 1 0 -1.063386 1.583914 0.946465 8 6 0 -1.178206 -0.370112 -0.876061 9 1 0 -1.083565 -1.417883 -1.163276 10 1 0 -2.094534 -0.215295 -0.304174 11 1 0 -1.163106 0.268170 -1.760959 12 6 0 0.018122 -0.895968 1.260070 13 1 0 -0.923975 -0.745992 1.789803 14 1 0 0.113723 -1.933707 0.938966 15 1 0 0.861783 -0.609369 1.888744 16 7 0 0.018501 -0.009680 0.008689 17 6 0 0.998611 1.877231 1.262523 18 7 0 1.888420 2.198751 1.938861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090471 0.000000 3 H 1.090481 1.793190 0.000000 4 H 1.091173 1.793707 1.792037 0.000000 5 C 2.518524 2.729683 3.454725 2.733221 0.000000 6 H 2.723158 3.066224 3.709011 2.481199 1.094463 7 H 3.449419 3.724150 4.257940 3.711663 1.094461 8 C 2.504145 3.444267 2.721648 2.704327 2.492922 9 H 2.712640 3.708383 2.473435 3.032871 3.436568 10 H 3.446322 4.265061 3.710409 3.700597 2.703607 11 H 2.715441 3.701983 3.061649 2.457106 2.703595 12 C 2.508377 2.730686 2.706950 3.447943 2.518459 13 H 3.447943 3.724783 3.694250 4.264771 2.733262 14 H 2.706814 3.054312 2.447025 3.694229 3.454682 15 H 2.730811 2.498770 3.054727 3.724798 2.729466 16 N 1.533452 2.146026 2.139241 2.145411 1.544685 17 C 2.942178 2.568917 3.926320 3.295707 1.451578 18 N 3.680143 2.991706 4.608154 4.076007 2.614577 6 7 8 9 10 6 H 0.000000 7 H 1.786703 0.000000 8 C 2.675068 2.674510 0.000000 9 H 3.669499 3.669087 1.090538 0.000000 10 H 3.012695 2.421677 1.091183 1.790623 0.000000 11 H 2.422258 3.011855 1.091181 1.790622 1.795416 12 C 3.449401 2.723568 2.504153 2.712695 2.715417 13 H 3.711978 2.481757 2.704210 3.032751 2.456947 14 H 4.257960 3.709352 2.721807 2.473660 3.061819 15 H 3.723736 3.066701 3.444263 3.708490 3.701891 16 N 2.142323 2.142299 1.531274 2.138010 2.145944 17 C 2.106641 2.106600 3.789805 4.591050 4.049785 18 N 3.174295 3.174277 4.891527 5.615691 5.169405 11 12 13 14 15 11 H 0.000000 12 C 3.446322 0.000000 13 H 3.700489 1.091172 0.000000 14 H 3.710546 1.090481 1.792039 0.000000 15 H 4.265042 1.090475 1.793708 1.793193 0.000000 16 N 2.145938 1.533448 2.145410 2.139243 2.146010 17 C 4.050129 2.941429 3.294794 3.925680 2.567889 18 N 5.169877 3.679138 4.074715 4.607227 2.990323 16 17 18 16 N 0.000000 17 C 2.468430 0.000000 18 N 3.478409 1.163000 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 -0.577894 -0.896155 -1.253995 2 1 0 0.384064 -1.409715 -1.249392 3 1 0 -1.397112 -1.615224 -1.222863 4 1 0 -0.666659 -0.254814 -2.132323 5 6 0 0.478879 1.015755 -0.000681 6 1 0 0.357841 1.635780 -0.894420 7 1 0 0.357860 1.636895 0.892283 8 6 0 -1.998792 0.740428 0.000351 9 1 0 -2.806528 0.007738 0.000827 10 1 0 -2.047811 1.358985 0.897940 11 1 0 -2.048502 1.358580 -0.897477 12 6 0 -0.576847 -0.895501 1.254381 13 1 0 -0.665173 -0.253742 2.132448 14 1 0 -1.395907 -1.614789 1.224162 15 1 0 0.385240 -1.408821 1.249378 16 7 0 -0.668676 -0.018250 0.000005 17 6 0 1.771367 0.355032 -0.000234 18 7 0 2.806163 -0.175782 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950534 1.7423177 1.7282530 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0810881327 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. SCF Done: E(RB3LYP) = -304.723204474 A.U. after 9 cycles Convg = 0.1882D-08 -V/T = 2.0093 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 -0.000117047 0.000085292 0.000083886 2 1 0.000003580 0.000003677 0.000002727 3 1 -0.000000459 -0.000033271 0.000003613 4 1 -0.000002052 0.000001797 -0.000018120 5 6 -0.000110441 0.000343267 0.000046855 6 1 0.000068444 -0.000076926 0.000004318 7 1 0.000054590 -0.000083037 0.000024852 8 6 0.000187815 0.000062137 0.000139036 9 1 -0.000023496 -0.000039275 -0.000028744 10 1 -0.000016959 -0.000006915 0.000005883 11 1 -0.000001805 0.000002054 -0.000021399 12 6 -0.000006687 0.000128284 -0.000087407 13 1 -0.000016588 -0.000004707 0.000005920 14 1 0.000009308 -0.000026719 -0.000017384 15 1 -0.000000981 -0.000003208 0.000002212 16 7 0.000000284 -0.000331538 -0.000105357 17 6 -0.000039662 -0.000041664 -0.000058801 18 7 0.000012157 0.000020752 0.000017910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343267 RMS 0.000085995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000171879 RMS 0.000040658 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.60D-06 DEPred=-3.92D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 8.4853D-01 4.2666D-02 Trust test= 1.17D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00260 0.04640 Eigenvalues --- 0.04890 0.05036 0.05043 0.05274 0.05671 Eigenvalues --- 0.05861 0.05895 0.05901 0.05949 0.05958 Eigenvalues --- 0.05962 0.06095 0.14295 0.14458 0.14891 Eigenvalues --- 0.15758 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16183 0.16432 Eigenvalues --- 0.20984 0.27902 0.31093 0.31406 0.32111 Eigenvalues --- 0.34657 0.34754 0.34791 0.34792 0.34792 Eigenvalues --- 0.34793 0.34794 0.34795 0.34796 0.34904 Eigenvalues --- 0.35121 0.36702 1.37747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.09584533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06977 -0.06609 -0.00369 Iteration 1 RMS(Cart)= 0.00092299 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R2 2.06071 0.00003 0.00000 0.00009 0.00009 2.06080 R3 2.06202 0.00002 -0.00001 0.00004 0.00003 2.06205 R4 2.89780 -0.00014 -0.00002 -0.00046 -0.00048 2.89733 R5 2.06824 -0.00005 -0.00002 -0.00015 -0.00017 2.06806 R6 2.06823 -0.00005 -0.00002 -0.00014 -0.00016 2.06807 R7 2.91903 0.00016 0.00015 0.00082 0.00097 2.92000 R8 2.74308 -0.00004 0.00001 -0.00015 -0.00013 2.74295 R9 2.06082 0.00004 -0.00001 0.00012 0.00011 2.06093 R10 2.06204 0.00002 -0.00001 0.00004 0.00004 2.06207 R11 2.06203 0.00002 -0.00001 0.00005 0.00004 2.06208 R12 2.89369 -0.00017 -0.00003 -0.00062 -0.00065 2.89304 R13 2.06202 0.00002 -0.00001 0.00004 0.00003 2.06205 R14 2.06071 0.00003 0.00000 0.00009 0.00009 2.06080 R15 2.06070 0.00000 0.00000 -0.00002 -0.00002 2.06068 R16 2.89780 -0.00013 -0.00002 -0.00043 -0.00045 2.89735 R17 2.19775 0.00003 -0.00006 -0.00002 -0.00008 2.19767 A1 1.93055 0.00000 -0.00003 -0.00004 -0.00007 1.93048 A2 1.93046 0.00000 -0.00002 0.00006 0.00004 1.93050 A3 1.89483 0.00000 0.00003 0.00005 0.00009 1.89492 A4 1.92777 0.00000 -0.00002 -0.00002 -0.00003 1.92773 A5 1.88566 -0.00002 0.00001 -0.00012 -0.00011 1.88555 A6 1.89330 0.00001 0.00003 0.00006 0.00009 1.89339 A7 1.90977 0.00010 0.00004 0.00093 0.00097 1.91074 A8 1.87279 -0.00008 0.00006 -0.00049 -0.00043 1.87236 A9 1.93540 0.00002 0.00002 0.00000 0.00003 1.93543 A10 1.87276 -0.00007 0.00006 -0.00041 -0.00036 1.87240 A11 1.93535 0.00003 0.00002 0.00015 0.00017 1.93552 A12 1.93563 -0.00001 -0.00019 -0.00020 -0.00040 1.93523 A13 1.92541 -0.00002 -0.00005 -0.00014 -0.00018 1.92522 A14 1.92541 -0.00002 -0.00005 -0.00014 -0.00019 1.92522 A15 1.88651 0.00005 0.00000 0.00034 0.00034 1.88686 A16 1.93226 0.00000 -0.00003 -0.00005 -0.00008 1.93218 A17 1.89660 0.00000 0.00007 -0.00001 0.00006 1.89666 A18 1.89659 0.00000 0.00007 0.00001 0.00007 1.89666 A19 1.92777 0.00000 -0.00002 -0.00003 -0.00005 1.92772 A20 1.93046 0.00000 -0.00002 0.00005 0.00003 1.93050 A21 1.89330 0.00001 0.00003 0.00006 0.00008 1.89339 A22 1.93055 0.00000 -0.00003 -0.00004 -0.00007 1.93048 A23 1.88567 -0.00002 0.00001 -0.00014 -0.00013 1.88554 A24 1.89481 0.00001 0.00003 0.00011 0.00014 1.89496 A25 1.91653 -0.00001 -0.00008 -0.00016 -0.00023 1.91630 A26 1.91268 0.00000 0.00007 0.00002 0.00009 1.91277 A27 1.91546 0.00001 0.00002 0.00023 0.00025 1.91571 A28 1.88984 0.00000 0.00000 -0.00011 -0.00011 1.88972 A29 1.91646 0.00000 -0.00008 0.00002 -0.00006 1.91640 A30 1.91269 -0.00001 0.00007 -0.00001 0.00006 1.91275 A31 3.14035 0.00002 -0.00005 0.00039 0.00035 3.14070 A32 3.14225 -0.00001 0.00002 -0.00009 -0.00007 3.14218 D1 1.04452 0.00000 0.00018 -0.00109 -0.00091 1.04361 D2 3.11830 0.00000 0.00018 -0.00131 -0.00114 3.11716 D3 -1.06372 0.00000 0.00032 -0.00117 -0.00085 -1.06457 D4 3.13888 0.00000 0.00017 -0.00118 -0.00101 3.13787 D5 -1.07053 -0.00001 0.00016 -0.00140 -0.00123 -1.07176 D6 1.03063 0.00000 0.00031 -0.00125 -0.00094 1.02969 D7 -1.05416 0.00000 0.00017 -0.00123 -0.00106 -1.05522 D8 1.01962 -0.00001 0.00016 -0.00145 -0.00129 1.01833 D9 3.12079 -0.00001 0.00031 -0.00131 -0.00100 3.11979 D10 1.06182 -0.00002 -0.00008 0.00103 0.00095 1.06277 D11 -1.02597 -0.00002 -0.00012 0.00117 0.00104 -1.02492 D12 -3.11373 -0.00001 -0.00016 0.00123 0.00107 -3.11265 D13 3.11266 0.00002 0.00002 0.00165 0.00168 3.11434 D14 1.02487 0.00002 -0.00001 0.00179 0.00177 1.02665 D15 -1.06289 0.00003 -0.00005 0.00186 0.00180 -1.06108 D16 -1.05440 0.00000 -0.00003 0.00146 0.00143 -1.05297 D17 3.14100 0.00001 -0.00007 0.00160 0.00152 -3.14066 D18 1.05324 0.00001 -0.00011 0.00166 0.00155 1.05479 D19 1.05138 0.00001 0.00004 0.00015 0.00020 1.05158 D20 3.14159 -0.00001 -0.00001 -0.00009 -0.00010 3.14148 D21 -1.05147 0.00000 -0.00007 -0.00014 -0.00021 -1.05168 D22 3.14106 0.00001 0.00002 0.00019 0.00021 3.14127 D23 -1.05192 0.00000 -0.00003 -0.00006 -0.00009 -1.05201 D24 1.03821 0.00000 -0.00009 -0.00011 -0.00020 1.03802 D25 -1.03830 0.00001 0.00006 0.00012 0.00019 -1.03812 D26 1.05191 -0.00001 0.00001 -0.00012 -0.00011 1.05179 D27 -3.14115 -0.00001 -0.00005 -0.00017 -0.00022 -3.14137 D28 -3.12050 0.00000 -0.00025 0.00060 0.00034 -3.12016 D29 1.05440 0.00001 -0.00012 0.00063 0.00051 1.05491 D30 -1.01934 0.00001 -0.00011 0.00076 0.00065 -1.01869 D31 -1.03033 0.00000 -0.00025 0.00051 0.00025 -1.03008 D32 -3.13862 0.00000 -0.00012 0.00054 0.00042 -3.13820 D33 1.07082 0.00000 -0.00011 0.00067 0.00056 1.07138 D34 1.06402 -0.00001 -0.00026 0.00043 0.00017 1.06419 D35 -1.04427 0.00000 -0.00013 0.00047 0.00034 -1.04393 D36 -3.11801 0.00000 -0.00012 0.00060 0.00048 -3.11754 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003681 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-3.993744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319375 -0.220393 -0.774726 2 1 0 2.157941 0.064253 -0.138403 3 1 0 1.383603 -1.274819 -1.045485 4 1 0 1.288304 0.402038 -1.670442 5 6 0 -0.111411 1.474276 0.418571 6 1 0 -0.136650 2.064763 -0.502482 7 1 0 -1.062918 1.583296 0.948104 8 6 0 -1.177832 -0.369989 -0.876142 9 1 0 -1.083486 -1.417718 -1.163823 10 1 0 -2.094342 -0.215287 -0.304480 11 1 0 -1.162562 0.268512 -1.760907 12 6 0 0.017602 -0.896169 1.259919 13 1 0 -0.924873 -0.746655 1.789146 14 1 0 0.113727 -1.933855 0.938646 15 1 0 0.860812 -0.609513 1.889153 16 7 0 0.018412 -0.009930 0.008792 17 6 0 0.999372 1.877309 1.261539 18 7 0 1.889774 2.199066 1.936913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090469 0.000000 3 H 1.090528 1.793184 0.000000 4 H 1.091189 1.793742 1.792067 0.000000 5 C 2.518533 2.729165 3.454859 2.733655 0.000000 6 H 2.723244 3.065899 3.709289 2.481789 1.094372 7 H 3.449167 3.723160 4.257779 3.712195 1.094374 8 C 2.503738 3.443864 2.721827 2.703472 2.492960 9 H 2.712696 3.708715 2.474056 3.032089 3.436935 10 H 3.445956 4.264696 3.710498 3.699896 2.703597 11 H 2.715067 3.701348 3.062133 2.456167 2.703499 12 C 2.508200 2.731074 2.706330 3.447759 2.518634 13 H 3.447758 3.725152 3.693663 4.264550 2.733629 14 H 2.706507 3.054714 2.446158 3.693693 3.454927 15 H 2.730924 2.499498 3.054185 3.725145 2.729470 16 N 1.533199 2.145868 2.138970 2.145267 1.545199 17 C 2.940941 2.566962 3.925036 3.294908 1.451507 18 N 3.678603 2.989361 4.606385 4.074810 2.614464 6 7 8 9 10 6 H 0.000000 7 H 1.787172 0.000000 8 C 2.674266 2.675145 0.000000 9 H 3.668997 3.669706 1.090595 0.000000 10 H 3.011708 2.422334 1.091202 1.790570 0.000000 11 H 2.421290 3.012860 1.091203 1.790568 1.795397 12 C 3.449198 2.722590 2.503734 2.712735 2.715005 13 H 3.711728 2.480943 2.703632 3.032409 2.456274 14 H 4.257755 3.708764 2.721627 2.473881 3.061765 15 H 3.723788 3.065081 3.443879 3.708659 3.701402 16 N 2.142381 2.142417 1.530932 2.138006 2.145703 17 C 2.106526 2.106591 3.789492 4.591065 4.049993 18 N 3.174126 3.174161 4.891168 5.615688 5.169731 11 12 13 14 15 11 H 0.000000 12 C 3.445962 0.000000 13 H 3.699991 1.091189 0.000000 14 H 3.710380 1.090527 1.792061 0.000000 15 H 4.264729 1.090464 1.793733 1.793177 0.000000 16 N 2.145709 1.533212 2.145276 2.138972 2.145902 17 C 4.049366 2.942118 3.296403 3.926016 2.568538 18 N 5.168913 3.680194 4.076928 4.607810 2.991514 16 17 18 16 N 0.000000 17 C 2.468467 0.000000 18 N 3.478405 1.162958 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 -0.576540 -0.895068 -1.254440 2 1 0 0.385854 -1.407805 -1.249770 3 1 0 -1.395142 -1.614946 -1.224189 4 1 0 -0.665525 -0.253202 -2.132382 5 6 0 0.479074 1.016019 0.001121 6 1 0 0.357916 1.636999 -0.891826 7 1 0 0.357880 1.635157 0.895345 8 6 0 -1.998583 0.740229 -0.000526 9 1 0 -2.806666 0.007837 -0.001436 10 1 0 -2.048566 1.358183 0.897447 11 1 0 -2.047364 1.359080 -0.897950 12 6 0 -0.578188 -0.896209 1.253759 13 1 0 -0.667948 -0.255088 2.132167 14 1 0 -1.396989 -1.615794 1.221969 15 1 0 0.384038 -1.409256 1.249727 16 7 0 -0.668821 -0.018377 -0.000009 17 6 0 1.771264 0.354872 0.000391 18 7 0 2.806014 -0.175942 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3956656 1.7424840 1.7284430 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0956245930 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. SCF Done: E(RB3LYP) = -304.723204899 A.U. after 8 cycles Convg = 0.2951D-08 -V/T = 2.0093 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 -0.000039095 0.000001628 0.000027320 2 1 0.000006964 -0.000003022 -0.000003103 3 1 0.000009309 -0.000004199 -0.000006818 4 1 0.000004029 0.000000251 -0.000005963 5 6 -0.000002992 0.000065939 0.000015646 6 1 0.000015139 -0.000020496 -0.000011546 7 1 0.000005798 -0.000026570 0.000003922 8 6 0.000049859 0.000018766 0.000040910 9 1 -0.000004186 -0.000012686 -0.000004740 10 1 -0.000013413 -0.000005118 -0.000002908 11 1 -0.000005454 -0.000003377 -0.000010280 12 6 0.000003728 0.000046636 -0.000043294 13 1 -0.000004400 -0.000004383 0.000003199 14 1 0.000003874 -0.000010090 0.000009630 15 1 0.000008776 0.000004459 0.000006755 16 7 -0.000007666 -0.000069597 -0.000031360 17 6 -0.000128645 -0.000012736 -0.000057570 18 7 0.000098376 0.000034594 0.000070200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128645 RMS 0.000033316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128541 RMS 0.000018982 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.25D-07 DEPred=-3.99D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.93D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00251 0.00309 0.04438 Eigenvalues --- 0.04908 0.05043 0.05123 0.05240 0.05609 Eigenvalues --- 0.05864 0.05893 0.05913 0.05942 0.05947 Eigenvalues --- 0.05965 0.06014 0.11795 0.14478 0.14642 Eigenvalues --- 0.15748 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16195 0.16741 Eigenvalues --- 0.22061 0.26977 0.30517 0.31338 0.31607 Eigenvalues --- 0.34646 0.34768 0.34791 0.34792 0.34792 Eigenvalues --- 0.34793 0.34794 0.34796 0.34842 0.34868 Eigenvalues --- 0.34957 0.36850 1.41550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.51645422D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02517 0.01643 -0.03829 -0.00332 Iteration 1 RMS(Cart)= 0.00108197 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R2 2.06080 0.00001 0.00000 0.00004 0.00004 2.06084 R3 2.06205 0.00001 -0.00001 0.00002 0.00002 2.06207 R4 2.89733 -0.00002 -0.00002 -0.00018 -0.00020 2.89713 R5 2.06806 0.00000 -0.00002 -0.00004 -0.00006 2.06800 R6 2.06807 -0.00001 -0.00002 -0.00005 -0.00007 2.06800 R7 2.92000 0.00004 0.00013 0.00035 0.00048 2.92048 R8 2.74295 0.00000 0.00001 -0.00007 -0.00006 2.74289 R9 2.06093 0.00001 0.00000 0.00005 0.00005 2.06098 R10 2.06207 0.00001 -0.00001 0.00004 0.00003 2.06211 R11 2.06208 0.00001 -0.00001 0.00003 0.00003 2.06210 R12 2.89304 -0.00003 -0.00004 -0.00025 -0.00028 2.89276 R13 2.06205 0.00000 -0.00001 0.00002 0.00002 2.06206 R14 2.06080 0.00001 0.00000 0.00005 0.00004 2.06084 R15 2.06068 0.00001 0.00000 0.00002 0.00002 2.06070 R16 2.89735 -0.00004 -0.00002 -0.00023 -0.00025 2.89710 R17 2.19767 0.00013 -0.00004 0.00008 0.00005 2.19772 A1 1.93048 -0.00001 -0.00002 -0.00006 -0.00008 1.93040 A2 1.93050 -0.00001 -0.00001 0.00000 -0.00001 1.93049 A3 1.89492 0.00001 0.00002 0.00009 0.00011 1.89503 A4 1.92773 -0.00001 -0.00001 -0.00007 -0.00008 1.92765 A5 1.88555 0.00001 0.00000 0.00002 0.00003 1.88558 A6 1.89339 0.00000 0.00002 0.00003 0.00004 1.89343 A7 1.91074 0.00003 0.00004 0.00043 0.00047 1.91121 A8 1.87236 -0.00003 0.00002 -0.00027 -0.00025 1.87211 A9 1.93543 0.00000 0.00002 0.00014 0.00015 1.93558 A10 1.87240 -0.00004 0.00002 -0.00037 -0.00034 1.87206 A11 1.93552 -0.00001 0.00002 -0.00005 -0.00003 1.93549 A12 1.93523 0.00004 -0.00012 0.00011 -0.00001 1.93522 A13 1.92522 -0.00001 -0.00003 -0.00009 -0.00012 1.92510 A14 1.92522 -0.00001 -0.00003 -0.00008 -0.00011 1.92510 A15 1.88686 0.00001 0.00001 0.00014 0.00014 1.88700 A16 1.93218 -0.00001 -0.00002 -0.00007 -0.00008 1.93210 A17 1.89666 0.00001 0.00004 0.00006 0.00010 1.89676 A18 1.89666 0.00001 0.00004 0.00005 0.00009 1.89675 A19 1.92772 -0.00001 -0.00001 -0.00005 -0.00006 1.92766 A20 1.93050 0.00000 -0.00001 0.00001 0.00000 1.93050 A21 1.89339 0.00000 0.00002 0.00003 0.00005 1.89343 A22 1.93048 -0.00001 -0.00002 -0.00005 -0.00007 1.93041 A23 1.88554 0.00001 0.00001 0.00005 0.00005 1.88559 A24 1.89496 0.00000 0.00002 0.00001 0.00003 1.89499 A25 1.91630 0.00002 -0.00005 0.00010 0.00005 1.91635 A26 1.91277 -0.00001 0.00004 0.00001 0.00005 1.91282 A27 1.91571 0.00000 0.00002 0.00006 0.00008 1.91579 A28 1.88972 -0.00001 0.00000 -0.00010 -0.00010 1.88962 A29 1.91640 -0.00001 -0.00005 -0.00012 -0.00017 1.91623 A30 1.91275 0.00001 0.00004 0.00005 0.00009 1.91284 A31 3.14070 -0.00002 -0.00002 -0.00026 -0.00028 3.14042 A32 3.14218 0.00000 0.00001 0.00003 0.00004 3.14222 D1 1.04361 0.00000 0.00009 0.00035 0.00044 1.04405 D2 3.11716 0.00000 0.00008 0.00030 0.00038 3.11754 D3 -1.06457 0.00001 0.00017 0.00040 0.00057 -1.06400 D4 3.13787 0.00000 0.00008 0.00035 0.00043 3.13830 D5 -1.07176 0.00000 0.00007 0.00029 0.00036 -1.07140 D6 1.02969 0.00001 0.00016 0.00039 0.00055 1.03024 D7 -1.05522 0.00000 0.00008 0.00029 0.00037 -1.05485 D8 1.01833 0.00000 0.00007 0.00024 0.00030 1.01864 D9 3.11979 0.00000 0.00016 0.00034 0.00049 3.12028 D10 1.06277 0.00000 -0.00002 -0.00193 -0.00195 1.06081 D11 -1.02492 0.00000 -0.00004 -0.00194 -0.00199 -1.02691 D12 -3.11265 0.00000 -0.00006 -0.00187 -0.00193 -3.11459 D13 3.11434 0.00000 0.00005 -0.00176 -0.00171 3.11263 D14 1.02665 0.00000 0.00003 -0.00178 -0.00175 1.02490 D15 -1.06108 0.00000 0.00001 -0.00170 -0.00169 -1.06277 D16 -1.05297 -0.00001 0.00001 -0.00199 -0.00198 -1.05495 D17 -3.14066 -0.00001 0.00000 -0.00201 -0.00201 3.14051 D18 1.05479 -0.00001 -0.00002 -0.00193 -0.00196 1.05284 D19 1.05158 0.00000 0.00003 0.00021 0.00024 1.05181 D20 3.14148 0.00001 -0.00001 0.00028 0.00027 -3.14143 D21 -1.05168 0.00000 -0.00005 0.00010 0.00005 -1.05162 D22 3.14127 0.00000 0.00002 0.00021 0.00023 3.14150 D23 -1.05201 0.00001 -0.00002 0.00028 0.00026 -1.05175 D24 1.03802 0.00000 -0.00006 0.00010 0.00005 1.03806 D25 -1.03812 0.00000 0.00004 0.00020 0.00024 -1.03788 D26 1.05179 0.00001 0.00000 0.00027 0.00027 1.05206 D27 -3.14137 0.00000 -0.00003 0.00009 0.00006 -3.14131 D28 -3.12016 0.00001 -0.00014 0.00042 0.00028 -3.11988 D29 1.05491 -0.00001 -0.00006 0.00033 0.00027 1.05518 D30 -1.01869 0.00000 -0.00005 0.00050 0.00044 -1.01825 D31 -1.03008 0.00001 -0.00014 0.00040 0.00026 -1.02982 D32 -3.13820 -0.00001 -0.00006 0.00032 0.00025 -3.13794 D33 1.07138 0.00000 -0.00005 0.00048 0.00043 1.07181 D34 1.06419 0.00001 -0.00015 0.00038 0.00023 1.06441 D35 -1.04393 -0.00001 -0.00007 0.00029 0.00022 -1.04371 D36 -3.11754 0.00000 -0.00006 0.00046 0.00039 -3.11714 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004865 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.156822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319157 -0.220574 -0.775332 2 1 0 2.158054 0.063747 -0.139302 3 1 0 1.383100 -1.274988 -1.046295 4 1 0 1.287967 0.401947 -1.670992 5 6 0 -0.111203 1.474550 0.418182 6 1 0 -0.134733 2.064790 -0.503036 7 1 0 -1.063387 1.583608 0.946413 8 6 0 -1.177933 -0.370068 -0.875755 9 1 0 -1.084012 -1.417927 -1.163203 10 1 0 -2.094292 -0.215041 -0.303904 11 1 0 -1.162931 0.268095 -1.760786 12 6 0 0.018179 -0.895698 1.259881 13 1 0 -0.924240 -0.746271 1.789248 14 1 0 0.114495 -1.933512 0.938996 15 1 0 0.861448 -0.608670 1.888885 16 7 0 0.018566 -0.009966 0.008558 17 6 0 0.998449 1.877040 1.262847 18 7 0 1.888163 2.198125 1.939487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090469 0.000000 3 H 1.090550 1.793154 0.000000 4 H 1.091198 1.793741 1.792041 0.000000 5 C 2.518701 2.729593 3.455083 2.733643 0.000000 6 H 2.722284 3.064857 3.708513 2.480573 1.094340 7 H 3.449057 3.723766 4.257670 3.711603 1.094338 8 C 2.503575 3.443743 2.721554 2.703529 2.492950 9 H 2.712806 3.708735 2.474013 3.032503 3.437086 10 H 3.445854 4.264653 3.710376 3.699903 2.703474 11 H 2.714899 3.701339 3.061679 2.456192 2.703621 12 C 2.508072 2.730807 2.706532 3.447646 2.518585 13 H 3.447646 3.725046 3.693733 4.264450 2.733660 14 H 2.706342 3.054161 2.446301 3.693703 3.455007 15 H 2.730965 2.499374 3.054731 3.725050 2.729253 16 N 1.533094 2.145857 2.138913 2.145214 1.545452 17 C 2.942280 2.568800 3.926242 3.296533 1.451476 18 N 3.680234 2.991617 4.607874 4.077015 2.614458 6 7 8 9 10 6 H 0.000000 7 H 1.787411 0.000000 8 C 2.675017 2.673997 0.000000 9 H 3.669641 3.668803 1.090622 0.000000 10 H 3.012832 2.420990 1.091220 1.790529 0.000000 11 H 2.422238 3.011546 1.091218 1.790532 1.795372 12 C 3.449021 2.723051 2.503579 2.712725 2.715005 13 H 3.712136 2.481546 2.703355 3.032098 2.456118 14 H 4.257697 3.709122 2.721772 2.474163 3.062136 15 H 3.723044 3.065832 3.443725 3.708767 3.701306 16 N 2.142392 2.142352 1.530781 2.138002 2.145660 17 C 2.106583 2.106514 3.789425 4.591205 4.049266 18 N 3.174241 3.174189 4.891027 5.615722 5.168764 11 12 13 14 15 11 H 0.000000 12 C 3.445847 0.000000 13 H 3.699818 1.091198 0.000000 14 H 3.710486 1.090551 1.792049 0.000000 15 H 4.264613 1.090475 1.793751 1.793164 0.000000 16 N 2.145654 1.533078 2.145201 2.138911 2.145816 17 C 4.050015 2.940920 3.294782 3.925118 2.566992 18 N 5.169739 3.678375 4.074512 4.606224 2.989114 16 17 18 16 N 0.000000 17 C 2.468644 0.000000 18 N 3.478440 1.162983 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 -0.578342 -0.896199 -1.253681 2 1 0 0.383837 -1.409343 -1.249736 3 1 0 -1.397177 -1.615782 -1.221924 4 1 0 -0.668132 -0.255097 -2.132110 5 6 0 0.479158 1.016127 -0.001261 6 1 0 0.357762 1.634883 -0.895679 7 1 0 0.357810 1.636946 0.891731 8 6 0 -1.998473 0.740192 0.000649 9 1 0 -2.806746 0.007969 0.001712 10 1 0 -2.047181 1.359146 0.898025 11 1 0 -2.048614 1.358130 -0.897346 12 6 0 -0.576423 -0.894988 1.254391 13 1 0 -0.665276 -0.253096 2.132338 14 1 0 -1.395044 -1.614890 1.224376 15 1 0 0.385941 -1.407793 1.249637 16 7 0 -0.668908 -0.018457 0.000011 17 6 0 1.771324 0.354999 -0.000451 18 7 0 2.805958 -0.176094 0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957812 1.7425323 1.7284629 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0983246997 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. SCF Done: E(RB3LYP) = -304.723204918 A.U. after 8 cycles Convg = 0.2085D-08 -V/T = 2.0093 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 -0.000003354 -0.000003414 0.000004962 2 1 0.000003650 0.000008055 0.000007807 3 1 0.000010137 0.000004657 0.000000095 4 1 0.000002063 -0.000002138 -0.000000960 5 6 0.000017543 -0.000047327 -0.000001087 6 1 -0.000014182 0.000008051 -0.000004408 7 1 -0.000014642 0.000008684 -0.000002712 8 6 -0.000016086 -0.000006769 -0.000015952 9 1 0.000008936 0.000000960 0.000003288 10 1 0.000001236 -0.000003747 -0.000001517 11 1 -0.000001888 -0.000002443 -0.000002383 12 6 0.000004425 -0.000024975 -0.000002777 13 1 0.000002111 -0.000002160 0.000003747 14 1 -0.000001222 0.000002687 0.000008892 15 1 -0.000002657 -0.000002838 0.000003041 16 7 0.000000640 0.000044307 0.000018388 17 6 -0.000043477 -0.000011406 -0.000061321 18 7 0.000046765 0.000029816 0.000042896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061321 RMS 0.000018217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071859 RMS 0.000011283 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.87D-08 DEPred=-1.16D-07 R= 1.62D-01 Trust test= 1.62D-01 RLast= 6.02D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00259 0.00464 0.04248 Eigenvalues --- 0.04934 0.05043 0.05096 0.05277 0.05846 Eigenvalues --- 0.05865 0.05893 0.05916 0.05945 0.05946 Eigenvalues --- 0.05973 0.06135 0.10921 0.14563 0.15086 Eigenvalues --- 0.15743 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16168 0.16270 0.16990 Eigenvalues --- 0.20948 0.26461 0.30564 0.31566 0.31607 Eigenvalues --- 0.34639 0.34781 0.34787 0.34791 0.34792 Eigenvalues --- 0.34793 0.34794 0.34796 0.34851 0.34892 Eigenvalues --- 0.34940 0.36818 1.36500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.23066602D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57245 0.48403 -0.07780 0.02010 0.00123 Iteration 1 RMS(Cart)= 0.00063198 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06069 0.00001 0.00000 0.00001 0.00001 2.06070 R2 2.06084 0.00000 -0.00001 0.00000 -0.00001 2.06083 R3 2.06207 0.00000 0.00000 0.00000 0.00000 2.06206 R4 2.89713 0.00000 0.00006 -0.00003 0.00004 2.89716 R5 2.06800 0.00001 0.00002 0.00000 0.00003 2.06803 R6 2.06800 0.00001 0.00003 0.00000 0.00003 2.06803 R7 2.92048 -0.00002 -0.00020 0.00004 -0.00015 2.92033 R8 2.74289 0.00000 0.00001 0.00000 0.00001 2.74290 R9 2.06098 0.00000 -0.00001 0.00000 -0.00001 2.06096 R10 2.06211 0.00000 -0.00001 0.00001 0.00000 2.06211 R11 2.06210 0.00000 -0.00001 0.00001 0.00000 2.06211 R12 2.89276 0.00002 0.00009 -0.00001 0.00009 2.89285 R13 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R14 2.06084 0.00000 -0.00001 0.00000 -0.00001 2.06083 R15 2.06070 0.00000 -0.00001 0.00001 0.00000 2.06070 R16 2.89710 0.00003 0.00009 -0.00002 0.00007 2.89716 R17 2.19772 0.00007 -0.00001 0.00006 0.00005 2.19777 A1 1.93040 0.00000 0.00004 -0.00004 0.00000 1.93040 A2 1.93049 0.00000 0.00001 -0.00003 -0.00001 1.93048 A3 1.89503 -0.00001 -0.00005 0.00002 -0.00004 1.89499 A4 1.92765 -0.00001 0.00004 -0.00005 -0.00001 1.92764 A5 1.88558 0.00001 -0.00002 0.00008 0.00006 1.88564 A6 1.89343 0.00000 -0.00002 0.00002 0.00000 1.89344 A7 1.91121 -0.00001 -0.00016 0.00003 -0.00013 1.91108 A8 1.87211 0.00000 0.00006 -0.00006 0.00001 1.87212 A9 1.93558 -0.00001 -0.00007 0.00000 -0.00007 1.93551 A10 1.87206 0.00001 0.00011 -0.00005 0.00006 1.87212 A11 1.93549 0.00000 0.00002 0.00001 0.00003 1.93552 A12 1.93522 0.00002 0.00004 0.00006 0.00010 1.93533 A13 1.92510 0.00000 0.00006 -0.00003 0.00002 1.92512 A14 1.92510 0.00000 0.00005 -0.00004 0.00002 1.92512 A15 1.88700 -0.00001 -0.00004 -0.00001 -0.00005 1.88695 A16 1.93210 0.00000 0.00004 -0.00005 0.00000 1.93209 A17 1.89676 0.00000 -0.00006 0.00006 0.00000 1.89676 A18 1.89675 0.00000 -0.00005 0.00007 0.00001 1.89676 A19 1.92766 -0.00001 0.00003 -0.00005 -0.00002 1.92764 A20 1.93050 -0.00001 0.00001 -0.00003 -0.00002 1.93048 A21 1.89343 0.00000 -0.00002 0.00003 0.00000 1.89344 A22 1.93041 -0.00001 0.00003 -0.00004 -0.00001 1.93040 A23 1.88559 0.00001 -0.00003 0.00008 0.00004 1.88563 A24 1.89499 0.00001 -0.00002 0.00003 0.00001 1.89500 A25 1.91635 -0.00001 -0.00001 -0.00002 -0.00003 1.91632 A26 1.91282 0.00001 -0.00004 0.00005 0.00001 1.91283 A27 1.91579 -0.00001 -0.00003 -0.00003 -0.00005 1.91573 A28 1.88962 -0.00001 0.00004 -0.00005 -0.00001 1.88961 A29 1.91623 0.00002 0.00009 0.00000 0.00009 1.91633 A30 1.91284 -0.00001 -0.00006 0.00004 -0.00001 1.91283 A31 3.14042 0.00001 0.00016 -0.00007 0.00009 3.14051 A32 3.14222 0.00000 -0.00003 0.00001 -0.00002 3.14220 D1 1.04405 0.00000 -0.00030 0.00022 -0.00007 1.04398 D2 3.11754 0.00000 -0.00028 0.00018 -0.00010 3.11744 D3 -1.06400 -0.00001 -0.00039 0.00025 -0.00014 -1.06414 D4 3.13830 0.00000 -0.00029 0.00023 -0.00006 3.13823 D5 -1.07140 0.00000 -0.00028 0.00019 -0.00009 -1.07148 D6 1.03024 -0.00001 -0.00038 0.00026 -0.00013 1.03011 D7 -1.05485 0.00001 -0.00027 0.00023 -0.00004 -1.05489 D8 1.01864 0.00000 -0.00025 0.00019 -0.00006 1.01857 D9 3.12028 -0.00001 -0.00036 0.00025 -0.00011 3.12017 D10 1.06081 0.00001 0.00091 0.00021 0.00112 1.06194 D11 -1.02691 0.00001 0.00095 0.00019 0.00113 -1.02578 D12 -3.11459 0.00001 0.00094 0.00016 0.00110 -3.11349 D13 3.11263 0.00000 0.00082 0.00018 0.00100 3.11363 D14 1.02490 0.00000 0.00085 0.00016 0.00102 1.02592 D15 -1.06277 0.00000 0.00084 0.00014 0.00098 -1.06179 D16 -1.05495 0.00002 0.00094 0.00020 0.00114 -1.05381 D17 3.14051 0.00001 0.00097 0.00019 0.00115 -3.14152 D18 1.05284 0.00001 0.00096 0.00016 0.00112 1.05395 D19 1.05181 0.00000 -0.00010 -0.00004 -0.00014 1.05167 D20 -3.14143 -0.00001 -0.00012 -0.00006 -0.00018 3.14157 D21 -1.05162 0.00001 -0.00001 -0.00006 -0.00008 -1.05170 D22 3.14150 0.00000 -0.00009 -0.00005 -0.00014 3.14135 D23 -1.05175 -0.00001 -0.00011 -0.00007 -0.00018 -1.05193 D24 1.03806 0.00001 0.00000 -0.00007 -0.00008 1.03798 D25 -1.03788 0.00000 -0.00011 -0.00003 -0.00014 -1.03802 D26 1.05206 -0.00001 -0.00013 -0.00005 -0.00018 1.05189 D27 -3.14131 0.00001 -0.00002 -0.00005 -0.00007 -3.14138 D28 -3.11988 0.00000 -0.00002 -0.00028 -0.00031 -3.12019 D29 1.05518 0.00000 -0.00005 -0.00025 -0.00030 1.05489 D30 -1.01825 0.00000 -0.00012 -0.00022 -0.00033 -1.01858 D31 -1.02982 -0.00001 -0.00002 -0.00029 -0.00031 -1.03013 D32 -3.13794 0.00000 -0.00005 -0.00025 -0.00030 -3.13824 D33 1.07181 0.00000 -0.00012 -0.00022 -0.00034 1.07147 D34 1.06441 0.00000 -0.00001 -0.00028 -0.00029 1.06413 D35 -1.04371 0.00000 -0.00004 -0.00024 -0.00028 -1.04399 D36 -3.11714 0.00000 -0.00010 -0.00021 -0.00032 -3.11746 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-4.881637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319273 -0.220507 -0.774951 2 1 0 2.158007 0.063831 -0.138700 3 1 0 1.383369 -1.274887 -1.045991 4 1 0 1.288258 0.402081 -1.670570 5 6 0 -0.111326 1.474409 0.418409 6 1 0 -0.135818 2.064658 -0.502796 7 1 0 -1.063142 1.583290 0.947373 8 6 0 -1.177856 -0.369977 -0.875951 9 1 0 -1.083758 -1.417756 -1.163606 10 1 0 -2.094332 -0.215160 -0.304230 11 1 0 -1.162752 0.268395 -1.760832 12 6 0 0.017874 -0.895981 1.259873 13 1 0 -0.924514 -0.746421 1.789260 14 1 0 0.113928 -1.933766 0.938838 15 1 0 0.861194 -0.609278 1.888959 16 7 0 0.018495 -0.009992 0.008690 17 6 0 0.998905 1.877354 1.262105 18 7 0 1.889045 2.198893 1.938015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090545 1.793156 0.000000 4 H 1.091198 1.793740 1.792030 0.000000 5 C 2.518623 2.729463 3.455026 2.733598 0.000000 6 H 2.722745 3.065535 3.708848 2.481099 1.094354 7 H 3.449056 3.723454 4.257710 3.711868 1.094354 8 C 2.503637 3.443793 2.721700 2.703556 2.492913 9 H 2.712750 3.708716 2.474057 3.032373 3.437006 10 H 3.445911 4.264694 3.710476 3.699972 2.703546 11 H 2.715039 3.701432 3.061936 2.456313 2.703526 12 C 2.508070 2.730827 2.706502 3.447657 2.518631 13 H 3.447657 3.724979 3.693812 4.264486 2.733604 14 H 2.706508 3.054462 2.446456 3.693812 3.455031 15 H 2.730823 2.499239 3.054444 3.724980 2.729481 16 N 1.533112 2.145853 2.138970 2.145232 1.545370 17 C 2.941642 2.568002 3.925779 3.295563 1.451483 18 N 3.679446 2.990581 4.607293 4.075705 2.614492 6 7 8 9 10 6 H 0.000000 7 H 1.787354 0.000000 8 C 2.674423 2.674496 0.000000 9 H 3.669124 3.669188 1.090615 0.000000 10 H 3.012104 2.421629 1.091220 1.790538 0.000000 11 H 2.421530 3.012183 1.091220 1.790538 1.795371 12 C 3.449059 2.722689 2.503636 2.712765 2.715022 13 H 3.711836 2.481037 2.703561 3.032403 2.456301 14 H 4.257708 3.708807 2.721691 2.474063 3.061900 15 H 3.723501 3.065454 3.443795 3.708723 3.701424 16 N 2.142336 2.142338 1.530828 2.137999 2.145705 17 C 2.106550 2.106553 3.789469 4.591221 4.049708 18 N 3.174216 3.174231 4.891154 5.615849 5.169391 11 12 13 14 15 11 H 0.000000 12 C 3.445911 0.000000 13 H 3.699968 1.091198 0.000000 14 H 3.710477 1.090545 1.792029 0.000000 15 H 4.264697 1.090476 1.793739 1.793155 0.000000 16 N 2.145705 1.533113 2.145233 2.138969 2.145856 17 C 4.049649 2.941737 3.295698 3.925853 2.568122 18 N 5.169309 3.679593 4.075918 4.607414 2.990771 16 17 18 16 N 0.000000 17 C 2.468669 0.000000 18 N 3.478567 1.163010 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 -0.577387 -0.895628 -1.254035 2 1 0 0.384814 -1.408743 -1.249568 3 1 0 -1.396216 -1.615252 -1.223278 4 1 0 -0.666495 -0.254129 -2.132245 5 6 0 0.479160 1.016021 0.000066 6 1 0 0.357823 1.635932 -0.893578 7 1 0 0.357812 1.635834 0.893776 8 6 0 -1.998460 0.740321 -0.000073 9 1 0 -2.806739 0.008115 -0.000141 10 1 0 -2.047910 1.358754 0.897621 11 1 0 -2.047792 1.358791 -0.897749 12 6 0 -0.577534 -0.895644 1.254035 13 1 0 -0.666733 -0.254154 2.132242 14 1 0 -1.396370 -1.615257 1.223178 15 1 0 0.384660 -1.408772 1.249671 16 7 0 -0.668905 -0.018442 -0.000001 17 6 0 1.771363 0.354950 0.000034 18 7 0 2.806090 -0.176021 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957105 1.7424505 1.7283717 Standard basis: 3-21G (6D, 7F) There are 85 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0945500608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=7776716. SCF Done: E(RB3LYP) = -304.723204959 A.U. after 7 cycles Convg = 0.6422D-08 -V/T = 2.0093 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 -0.000000782 -0.000001570 0.000000846 2 1 -0.000000014 0.000003901 0.000000695 3 1 0.000003007 0.000001414 0.000002320 4 1 0.000001572 -0.000000423 -0.000000628 5 6 0.000001454 -0.000008219 -0.000000579 6 1 -0.000005370 0.000002553 -0.000001862 7 1 -0.000004994 0.000002762 -0.000003357 8 6 -0.000001834 -0.000005831 -0.000002818 9 1 0.000004463 -0.000003047 0.000002042 10 1 0.000001881 -0.000003444 0.000000300 11 1 0.000002303 -0.000003545 0.000000038 12 6 0.000000606 0.000000798 -0.000001888 13 1 0.000000285 -0.000001057 0.000001153 14 1 0.000003230 0.000001175 0.000002597 15 1 0.000000203 0.000004483 0.000001450 16 7 0.000003743 0.000003909 0.000003441 17 6 -0.000010250 -0.000003022 -0.000008287 18 7 0.000000497 0.000009163 0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010250 RMS 0.000003549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008458 RMS 0.000001643 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.07D-08 DEPred=-4.88D-08 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.44D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00269 0.00526 0.04532 Eigenvalues --- 0.04977 0.05044 0.05131 0.05363 0.05864 Eigenvalues --- 0.05882 0.05894 0.05936 0.05946 0.05950 Eigenvalues --- 0.06014 0.06081 0.12334 0.14499 0.15152 Eigenvalues --- 0.15711 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16163 0.16302 0.16790 Eigenvalues --- 0.21609 0.26160 0.30533 0.31589 0.31643 Eigenvalues --- 0.34657 0.34716 0.34788 0.34791 0.34792 Eigenvalues --- 0.34793 0.34793 0.34796 0.34860 0.34903 Eigenvalues --- 0.34931 0.36793 1.30301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.81553282D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.82550 0.10190 0.06764 -0.00387 0.00884 Iteration 1 RMS(Cart)= 0.00007266 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R2 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R3 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R4 2.89716 0.00000 0.00001 -0.00001 0.00000 2.89717 R5 2.06803 0.00000 0.00000 0.00000 0.00001 2.06804 R6 2.06803 0.00000 0.00000 0.00000 0.00001 2.06804 R7 2.92033 0.00000 -0.00003 0.00000 -0.00002 2.92030 R8 2.74290 0.00000 0.00000 -0.00001 0.00000 2.74290 R9 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R10 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R11 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R12 2.89285 0.00000 0.00001 0.00000 0.00001 2.89285 R13 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R14 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R15 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R16 2.89716 0.00000 0.00001 -0.00001 0.00000 2.89717 R17 2.19777 0.00001 -0.00001 0.00001 0.00001 2.19778 A1 1.93040 0.00000 0.00001 -0.00001 0.00000 1.93041 A2 1.93048 0.00000 0.00001 -0.00001 0.00000 1.93047 A3 1.89499 0.00000 -0.00001 0.00000 0.00000 1.89499 A4 1.92764 0.00000 0.00001 -0.00001 0.00000 1.92763 A5 1.88564 0.00000 -0.00001 0.00001 0.00000 1.88564 A6 1.89344 0.00000 -0.00001 0.00002 0.00001 1.89344 A7 1.91108 0.00000 -0.00002 -0.00002 -0.00004 1.91103 A8 1.87212 0.00000 0.00001 0.00002 0.00003 1.87215 A9 1.93551 0.00000 0.00000 -0.00001 -0.00001 1.93551 A10 1.87212 0.00000 0.00001 0.00002 0.00002 1.87215 A11 1.93552 0.00000 0.00000 -0.00001 -0.00001 1.93551 A12 1.93533 0.00000 0.00001 0.00000 0.00001 1.93533 A13 1.92512 0.00000 0.00001 0.00000 0.00001 1.92513 A14 1.92512 0.00000 0.00001 0.00000 0.00001 1.92513 A15 1.88695 0.00000 0.00000 -0.00001 -0.00001 1.88694 A16 1.93209 0.00000 0.00001 0.00000 0.00001 1.93210 A17 1.89676 0.00000 -0.00002 0.00001 -0.00001 1.89675 A18 1.89676 0.00000 -0.00002 0.00000 -0.00001 1.89675 A19 1.92764 0.00000 0.00001 -0.00001 0.00000 1.92763 A20 1.93048 0.00000 0.00001 -0.00001 0.00000 1.93047 A21 1.89344 0.00000 -0.00001 0.00002 0.00001 1.89344 A22 1.93040 0.00000 0.00001 -0.00001 0.00000 1.93041 A23 1.88563 0.00000 -0.00001 0.00001 0.00000 1.88564 A24 1.89500 0.00000 -0.00001 0.00000 -0.00001 1.89499 A25 1.91632 0.00000 0.00001 0.00000 0.00001 1.91633 A26 1.91283 0.00000 -0.00002 0.00001 -0.00001 1.91282 A27 1.91573 0.00000 0.00000 -0.00001 -0.00001 1.91573 A28 1.88961 0.00000 0.00001 -0.00001 0.00000 1.88961 A29 1.91633 0.00000 0.00001 0.00000 0.00001 1.91633 A30 1.91283 0.00000 -0.00001 0.00001 -0.00001 1.91282 A31 3.14051 0.00001 0.00001 0.00008 0.00009 3.14060 A32 3.14220 0.00000 0.00000 -0.00001 -0.00001 3.14219 D1 1.04398 0.00000 -0.00004 -0.00006 -0.00009 1.04389 D2 3.11744 0.00000 -0.00003 -0.00006 -0.00009 3.11736 D3 -1.06414 0.00000 -0.00005 -0.00005 -0.00010 -1.06425 D4 3.13823 0.00000 -0.00004 -0.00005 -0.00009 3.13814 D5 -1.07148 0.00000 -0.00003 -0.00006 -0.00009 -1.07157 D6 1.03011 0.00000 -0.00005 -0.00005 -0.00010 1.03001 D7 -1.05489 0.00000 -0.00003 -0.00005 -0.00009 -1.05498 D8 1.01857 0.00000 -0.00002 -0.00006 -0.00008 1.01849 D9 3.12017 0.00000 -0.00005 -0.00005 -0.00010 3.12007 D10 1.06194 0.00000 -0.00005 -0.00002 -0.00007 1.06187 D11 -1.02578 0.00000 -0.00004 -0.00003 -0.00007 -1.02584 D12 -3.11349 0.00000 -0.00003 -0.00003 -0.00006 -3.11355 D13 3.11363 0.00000 -0.00006 -0.00002 -0.00009 3.11354 D14 1.02592 0.00000 -0.00006 -0.00003 -0.00009 1.02583 D15 -1.06179 0.00000 -0.00005 -0.00003 -0.00009 -1.06188 D16 -1.05381 0.00000 -0.00006 -0.00002 -0.00008 -1.05389 D17 -3.14152 0.00000 -0.00005 -0.00003 -0.00008 3.14159 D18 1.05395 0.00000 -0.00005 -0.00003 -0.00008 1.05388 D19 1.05167 0.00000 0.00000 0.00001 0.00001 1.05168 D20 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D21 -1.05170 0.00000 0.00002 0.00001 0.00003 -1.05167 D22 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D23 -1.05193 0.00000 0.00002 0.00001 0.00003 -1.05190 D24 1.03798 0.00000 0.00002 0.00001 0.00003 1.03801 D25 -1.03802 0.00000 0.00000 0.00001 0.00001 -1.03801 D26 1.05189 0.00000 0.00001 0.00001 0.00002 1.05191 D27 -3.14138 0.00000 0.00002 0.00001 0.00002 -3.14136 D28 -3.12019 0.00000 0.00006 0.00005 0.00011 -3.12007 D29 1.05489 0.00000 0.00004 0.00005 0.00010 1.05498 D30 -1.01858 0.00000 0.00004 0.00006 0.00009 -1.01849 D31 -1.03013 0.00000 0.00007 0.00005 0.00012 -1.03001 D32 -3.13824 0.00000 0.00005 0.00005 0.00010 -3.13815 D33 1.07147 0.00000 0.00004 0.00006 0.00010 1.07157 D34 1.06413 0.00000 0.00007 0.00005 0.00012 1.06424 D35 -1.04399 0.00000 0.00005 0.00005 0.00010 -1.04389 D36 -3.11746 0.00000 0.00004 0.00006 0.00010 -3.11736 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.226116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5331 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0944 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5454 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4515 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0912 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5308 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5331 -DE/DX = 0.0 ! ! R17 R(17,18) 1.163 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.6039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.6083 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.5751 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.4454 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.039 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.4859 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4967 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.2644 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.8967 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.2646 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.8969 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.886 -DE/DX = 0.0 ! ! A13 A(9,8,10) 110.3012 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3012 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.1142 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.7007 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.6765 -DE/DX = 0.0 ! ! A18 A(11,8,16) 108.6766 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.4454 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.6082 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.4859 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.6039 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.0389 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.5754 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.797 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.5969 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.7635 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.2667 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.7975 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.5969 -DE/DX = 0.0 ! ! A31 L(5,17,18,2,-1) 179.9378 -DE/DX = 0.0 ! ! A32 L(5,17,18,2,-2) 180.0347 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 59.8155 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 178.6164 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.9708 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 179.8076 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -61.3916 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 59.0212 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.441 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 58.3599 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 178.7727 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.8444 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.7726 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -178.3898 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 178.3979 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.7808 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.8363 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -60.3787 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 180.0043 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 60.3871 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) 60.2562 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) -180.0012 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -60.258 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) 179.9863 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -60.271 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 59.4722 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) -59.474 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) 60.2687 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) -179.9881 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) -178.7734 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) 60.4405 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) -58.3606 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -59.0221 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) -179.8081 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 61.3907 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 60.97 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -59.816 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) -178.6172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319273 -0.220507 -0.774951 2 1 0 2.158007 0.063831 -0.138700 3 1 0 1.383369 -1.274887 -1.045991 4 1 0 1.288258 0.402081 -1.670570 5 6 0 -0.111326 1.474409 0.418409 6 1 0 -0.135818 2.064658 -0.502796 7 1 0 -1.063142 1.583290 0.947373 8 6 0 -1.177856 -0.369977 -0.875951 9 1 0 -1.083758 -1.417756 -1.163606 10 1 0 -2.094332 -0.215160 -0.304230 11 1 0 -1.162752 0.268395 -1.760832 12 6 0 0.017874 -0.895981 1.259873 13 1 0 -0.924514 -0.746421 1.789260 14 1 0 0.113928 -1.933766 0.938838 15 1 0 0.861194 -0.609278 1.888959 16 7 0 0.018495 -0.009992 0.008690 17 6 0 0.998905 1.877354 1.262105 18 7 0 1.889045 2.198893 1.938015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090545 1.793156 0.000000 4 H 1.091198 1.793740 1.792030 0.000000 5 C 2.518623 2.729463 3.455026 2.733598 0.000000 6 H 2.722745 3.065535 3.708848 2.481099 1.094354 7 H 3.449056 3.723454 4.257710 3.711868 1.094354 8 C 2.503637 3.443793 2.721700 2.703556 2.492913 9 H 2.712750 3.708716 2.474057 3.032373 3.437006 10 H 3.445911 4.264694 3.710476 3.699972 2.703546 11 H 2.715039 3.701432 3.061936 2.456313 2.703526 12 C 2.508070 2.730827 2.706502 3.447657 2.518631 13 H 3.447657 3.724979 3.693812 4.264486 2.733604 14 H 2.706508 3.054462 2.446456 3.693812 3.455031 15 H 2.730823 2.499239 3.054444 3.724980 2.729481 16 N 1.533112 2.145853 2.138970 2.145232 1.545370 17 C 2.941642 2.568002 3.925779 3.295563 1.451483 18 N 3.679446 2.990581 4.607293 4.075705 2.614492 6 7 8 9 10 6 H 0.000000 7 H 1.787354 0.000000 8 C 2.674423 2.674496 0.000000 9 H 3.669124 3.669188 1.090615 0.000000 10 H 3.012104 2.421629 1.091220 1.790538 0.000000 11 H 2.421530 3.012183 1.091220 1.790538 1.795371 12 C 3.449059 2.722689 2.503636 2.712765 2.715022 13 H 3.711836 2.481037 2.703561 3.032403 2.456301 14 H 4.257708 3.708807 2.721691 2.474063 3.061900 15 H 3.723501 3.065454 3.443795 3.708723 3.701424 16 N 2.142336 2.142338 1.530828 2.137999 2.145705 17 C 2.106550 2.106553 3.789469 4.591221 4.049708 18 N 3.174216 3.174231 4.891154 5.615849 5.169391 11 12 13 14 15 11 H 0.000000 12 C 3.445911 0.000000 13 H 3.699968 1.091198 0.000000 14 H 3.710477 1.090545 1.792029 0.000000 15 H 4.264697 1.090476 1.793739 1.793155 0.000000 16 N 2.145705 1.533113 2.145233 2.138969 2.145856 17 C 4.049649 2.941737 3.295698 3.925853 2.568122 18 N 5.169309 3.679593 4.075918 4.607414 2.990771 16 17 18 16 N 0.000000 17 C 2.468669 0.000000 18 N 3.478567 1.163010 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 -0.577387 -0.895628 -1.254035 2 1 0 0.384814 -1.408743 -1.249568 3 1 0 -1.396216 -1.615252 -1.223278 4 1 0 -0.666495 -0.254129 -2.132245 5 6 0 0.479160 1.016021 0.000066 6 1 0 0.357823 1.635932 -0.893578 7 1 0 0.357812 1.635834 0.893776 8 6 0 -1.998460 0.740321 -0.000073 9 1 0 -2.806739 0.008115 -0.000141 10 1 0 -2.047910 1.358754 0.897621 11 1 0 -2.047792 1.358791 -0.897749 12 6 0 -0.577534 -0.895644 1.254035 13 1 0 -0.666733 -0.254154 2.132242 14 1 0 -1.396370 -1.615257 1.223178 15 1 0 0.384660 -1.408772 1.249671 16 7 0 -0.668905 -0.018442 -0.000001 17 6 0 1.771363 0.354950 0.000034 18 7 0 2.806090 -0.176021 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957105 1.7424505 1.7283717 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59031 -14.43767 -10.40784 -10.36713 -10.36215 Alpha occ. eigenvalues -- -10.36163 -10.34116 -1.21129 -1.10288 -0.97514 Alpha occ. eigenvalues -- -0.93844 -0.93585 -0.83569 -0.74431 -0.72348 Alpha occ. eigenvalues -- -0.71749 -0.66878 -0.65394 -0.61752 -0.60882 Alpha occ. eigenvalues -- -0.59863 -0.59458 -0.59138 -0.59129 -0.51599 Alpha occ. eigenvalues -- -0.51341 -0.50511 Alpha virt. eigenvalues -- -0.17977 -0.13447 -0.11106 -0.07402 -0.07016 Alpha virt. eigenvalues -- -0.06398 -0.04950 -0.02217 -0.01721 -0.01531 Alpha virt. eigenvalues -- -0.00621 -0.00203 -0.00136 0.01813 0.02518 Alpha virt. eigenvalues -- 0.03664 0.04749 0.05054 0.27663 0.43300 Alpha virt. eigenvalues -- 0.43402 0.43912 0.44912 0.48768 0.52267 Alpha virt. eigenvalues -- 0.57712 0.58420 0.59514 0.63307 0.65292 Alpha virt. eigenvalues -- 0.71803 0.75809 0.76137 0.77457 0.83512 Alpha virt. eigenvalues -- 0.84198 0.84451 0.88280 0.88676 0.90203 Alpha virt. eigenvalues -- 0.90986 0.93890 0.94610 0.97352 0.97651 Alpha virt. eigenvalues -- 1.01495 1.02534 1.04567 1.20021 1.26554 Alpha virt. eigenvalues -- 1.31839 1.37521 1.50138 1.77328 1.77491 Alpha virt. eigenvalues -- 1.95700 2.57075 2.85973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367977 0.354513 0.360256 0.358870 -0.063240 -0.000360 2 H 0.354513 0.408405 -0.018550 -0.019186 -0.002676 -0.000125 3 H 0.360256 -0.018550 0.422524 -0.019989 0.002672 -0.000040 4 H 0.358870 -0.019186 -0.019989 0.430261 -0.000510 0.002303 5 C -0.063240 -0.002676 0.002672 -0.000510 5.553360 0.364323 6 H -0.000360 -0.000125 -0.000040 0.002303 0.364323 0.396685 7 H 0.002462 0.000049 -0.000055 -0.000012 0.364322 -0.015625 8 C -0.061316 0.002543 -0.001074 -0.001002 -0.061854 -0.000177 9 H -0.001166 -0.000014 0.002297 -0.000211 0.002714 -0.000020 10 H 0.002662 -0.000070 -0.000011 -0.000009 -0.001179 -0.000243 11 H -0.000871 -0.000011 -0.000194 0.002452 -0.001179 0.002653 12 C -0.060032 -0.000877 -0.001174 0.002587 -0.063240 0.002462 13 H 0.002587 -0.000007 -0.000002 -0.000074 -0.000511 -0.000012 14 H -0.001174 -0.000194 0.002509 -0.000002 0.002672 -0.000055 15 H -0.000877 0.001962 -0.000194 -0.000007 -0.002675 0.000049 16 N 0.181694 -0.024846 -0.024039 -0.025065 0.176967 -0.024786 17 C -0.006059 0.007407 0.000071 -0.000229 0.065853 -0.042971 18 N -0.001131 0.001448 0.000005 0.000008 -0.080963 -0.000713 7 8 9 10 11 12 1 C 0.002462 -0.061316 -0.001166 0.002662 -0.000871 -0.060032 2 H 0.000049 0.002543 -0.000014 -0.000070 -0.000011 -0.000877 3 H -0.000055 -0.001074 0.002297 -0.000011 -0.000194 -0.001174 4 H -0.000012 -0.001002 -0.000211 -0.000009 0.002452 0.002587 5 C 0.364322 -0.061854 0.002714 -0.001179 -0.001179 -0.063240 6 H -0.015625 -0.000177 -0.000020 -0.000243 0.002653 0.002462 7 H 0.396684 -0.000177 -0.000020 0.002652 -0.000243 -0.000361 8 C -0.000177 5.343447 0.361560 0.358998 0.358998 -0.061316 9 H -0.000020 0.361560 0.420804 -0.019690 -0.019690 -0.001166 10 H 0.002652 0.358998 -0.019690 0.428895 -0.020103 -0.000871 11 H -0.000243 0.358998 -0.019690 -0.020103 0.428895 0.002662 12 C -0.000361 -0.061316 -0.001166 -0.000871 0.002662 5.367968 13 H 0.002304 -0.001002 -0.000211 0.002452 -0.000009 0.358870 14 H -0.000040 -0.001074 0.002297 -0.000194 -0.000011 0.360256 15 H -0.000125 0.002543 -0.000014 -0.000011 -0.000070 0.354515 16 N -0.024786 0.183893 -0.024083 -0.024922 -0.024922 0.181695 17 C -0.042969 0.002903 -0.000117 0.000030 0.000030 -0.006054 18 N -0.000713 -0.000013 0.000000 0.000000 0.000000 -0.001130 13 14 15 16 17 18 1 C 0.002587 -0.001174 -0.000877 0.181694 -0.006059 -0.001131 2 H -0.000007 -0.000194 0.001962 -0.024846 0.007407 0.001448 3 H -0.000002 0.002509 -0.000194 -0.024039 0.000071 0.000005 4 H -0.000074 -0.000002 -0.000007 -0.025065 -0.000229 0.000008 5 C -0.000511 0.002672 -0.002675 0.176967 0.065853 -0.080963 6 H -0.000012 -0.000055 0.000049 -0.024786 -0.042971 -0.000713 7 H 0.002304 -0.000040 -0.000125 -0.024786 -0.042969 -0.000713 8 C -0.001002 -0.001074 0.002543 0.183893 0.002903 -0.000013 9 H -0.000211 0.002297 -0.000014 -0.024083 -0.000117 0.000000 10 H 0.002452 -0.000194 -0.000011 -0.024922 0.000030 0.000000 11 H -0.000009 -0.000011 -0.000070 -0.024922 0.000030 0.000000 12 C 0.358870 0.360256 0.354515 0.181695 -0.006054 -0.001130 13 H 0.430262 -0.019989 -0.019186 -0.025065 -0.000229 0.000008 14 H -0.019989 0.422524 -0.018550 -0.024039 0.000071 0.000005 15 H -0.019186 -0.018550 0.408407 -0.024846 0.007405 0.001447 16 N -0.025065 -0.024039 -0.024846 7.121356 -0.041087 -0.000379 17 C -0.000229 0.000071 0.007405 -0.041087 4.968219 0.736517 18 N 0.000008 0.000005 0.001447 -0.000379 0.736517 6.737067 Mulliken atomic charges: 1 1 C -0.434795 2 H 0.290227 3 H 0.274987 4 H 0.269815 5 C -0.254854 6 H 0.316653 7 H 0.316653 8 C -0.425881 9 H 0.276731 10 H 0.271613 11 H 0.271613 12 C -0.434794 13 H 0.269814 14 H 0.274988 15 H 0.290225 16 N -0.532741 17 C 0.351210 18 N -0.391463 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.400234 5 C 0.378452 8 C 0.394075 12 C 0.400233 16 N -0.532741 17 C 0.351210 18 N -0.391463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 809.4589 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5361 Y= 0.9734 Z= 0.0001 Tot= 5.6211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0209 YY= -34.1060 ZZ= -34.9299 XY= 1.8253 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3353 YY= 2.5796 ZZ= 1.7557 XY= 1.8253 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.7483 YYY= 0.8042 ZZZ= 0.0003 XYY= -5.5942 XXY= 5.3390 XXZ= 0.0002 XZZ= -5.4167 YZZ= -0.9032 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.9398 YYYY= -191.0223 ZZZZ= -179.6884 XXXY= 11.3977 XXXZ= 0.0020 YYYX= 2.3172 YYYZ= -0.0005 ZZZX= -0.0012 ZZZY= 0.0002 XXYY= -126.5393 XXZZ= -134.5206 YYZZ= -56.1357 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= -0.6630 N-N= 3.140945500608D+02 E-N=-1.322633769942D+03 KE= 3.019207784374D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\C5H11N2(1+)\SCAN-USER-1\28-Feb-2 013\0\\# opt b3lyp/3-21g geom=connectivity\\[N(CH3)3(CH2OH]+ Optimisat ion\\1,1\C,1.319272911,-0.2205074179,-0.7749511749\H,2.1580065486,0.06 38312517,-0.1386996232\H,1.3833689686,-1.2748873642,-1.0459906836\H,1. 2882584327,0.4020813262,-1.6705703945\C,-0.1113263842,1.4744086465,0.4 184085746\H,-0.1358182614,2.064657902,-0.5027959129\H,-1.0631418959,1. 5832904033,0.9473732921\C,-1.177856472,-0.3699772232,-0.8759513863\H,- 1.0837578044,-1.417756407,-1.1636062342\H,-2.0943317395,-0.2151599399, -0.3042298343\H,-1.1627522016,0.2683952703,-1.7608318253\C,0.017873505 7,-0.895981196,1.2598727398\H,-0.9245135007,-0.7464206094,1.7892600673 \H,0.1139275206,-1.9337661437,0.9388376956\H,0.8611942987,-0.609278312 7,1.8889586983\N,0.0184948265,-0.009992001,0.0086897262\C,0.9989049116 ,1.8773543141,1.2621046229\N,1.8890446056,2.1988929007,1.9380154724\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-304.723205\RMSD=6.422e-09\RMSF=3 .549e-06\Dipole=-1.3680319,-1.1871203,-1.2688329\Quadrupole=-0.516195, 0.8428859,-0.3266909,-1.9699485,-1.8186656,-1.4132155\PG=C01 [X(C5H11N 2)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 5 minutes 8.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:26:03 2013.