Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72968/Gau-18479.inp -scrdir=/home/scan-user-1/run/72968/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18480. 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 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3912097.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)4]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.21629 -0.90738 0. H -0.14039 -1.41178 -0.87365 H 1.28629 -0.90739 0. H -0.14039 -1.41178 0.87365 C -1.83703 0.54457 0. H -2.1937 0.03848 0.87267 H -2.19368 1.55338 0.00196 H -2.1937 0.04187 -0.87463 C 0.21631 1.27051 1.2574 H 1.28631 1.27031 1.25751 H -0.14017 2.27938 1.2573 H -0.14054 0.76624 2.13106 C 0.21631 1.27051 -1.2574 H -0.14048 2.27927 -1.25749 H 1.28631 1.27064 -1.25732 H -0.14023 0.76602 -2.13106 N -0.29703 0.54455 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9999 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9878 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9878 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9878 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0122 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0122 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9878 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9906 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9906 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0094 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0094 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9906 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9906 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9906 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0094 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9906 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216286 -0.907378 0.000000 2 1 0 -0.140388 -1.411776 -0.873651 3 1 0 1.286286 -0.907390 -0.000001 4 1 0 -0.140386 -1.411776 0.873652 5 6 0 -1.837030 0.544573 0.000000 6 1 0 -2.193702 0.038482 0.872672 7 1 0 -2.193684 1.553382 0.001956 8 1 0 -2.193703 0.041870 -0.874628 9 6 0 0.216313 1.270511 1.257405 10 1 0 1.286313 1.270311 1.257512 11 1 0 -0.140167 2.279383 1.257298 12 1 0 -0.140536 0.766236 2.131056 13 6 0 0.216313 1.270511 -1.257405 14 1 0 -0.140477 2.279273 -1.257488 15 1 0 1.286313 1.270641 -1.257322 16 1 0 -0.140225 0.766017 -2.131056 17 7 0 -0.297030 0.544554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732977 3.444314 2.732978 0.000000 6 H 2.732078 3.060881 3.710330 2.513833 1.070000 7 H 3.444313 3.711452 4.262111 3.710532 1.070000 8 H 2.733878 2.515788 3.711656 3.063605 1.070000 9 C 2.514809 3.444314 2.732977 2.732977 2.514809 10 H 2.732878 3.710919 2.514701 3.062093 3.444314 11 H 3.444314 4.262112 3.710942 3.711043 2.733076 12 H 2.733076 3.711065 3.062393 2.514916 2.732879 13 C 2.514809 2.732977 2.732977 3.444314 2.514809 14 H 3.444314 3.710953 3.711031 4.262112 2.732901 15 H 2.733053 3.062358 2.514891 3.711048 3.444314 16 H 2.732901 2.514726 3.062127 3.710937 2.733054 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733878 2.732078 3.444313 0.000000 10 H 3.711605 3.710380 4.262112 1.070000 0.000000 11 H 3.063753 2.513939 3.710604 1.070000 1.747303 12 H 2.515681 3.060732 3.711380 1.070000 1.747303 13 C 3.444313 2.733878 2.732078 2.514810 2.733077 14 H 3.711396 2.515705 3.060766 2.733054 3.062508 15 H 4.262111 3.711616 3.710369 2.732902 2.514834 16 H 3.710587 3.063720 2.513916 3.444315 3.711027 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732879 3.444315 0.000000 14 H 2.514786 3.710999 1.070000 0.000000 15 H 3.061979 3.710987 1.070000 1.747303 0.000000 16 H 3.710959 4.262113 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 1.113571 -1.063598 -0.017835 2 1 0 1.733768 -0.945169 0.846011 3 1 0 0.674834 -2.039488 -0.010839 4 1 0 1.705824 -0.945131 -0.901068 5 6 0 0.631452 1.404552 -0.010068 6 1 0 1.225265 1.522326 -0.892346 7 1 0 -0.142293 2.143545 0.000368 8 1 0 1.250119 1.523676 0.854779 9 6 0 -0.892620 -0.170449 -1.243293 10 1 0 -1.331188 -1.146415 -1.236407 11 1 0 -1.666461 0.568411 -1.230792 12 1 0 -0.300407 -0.051770 -2.126525 13 6 0 -0.852403 -0.170505 1.271195 14 1 0 -1.626017 0.568592 1.283668 15 1 0 -1.291271 -1.146337 1.278110 16 1 0 -0.232174 -0.052239 2.135041 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935788 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.011764924 A.U. after 12 cycles Convg = 0.5335D-08 -V/T = 2.0089 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.57375 -10.34666 -10.34666 -10.34665 -10.34570 Alpha occ. eigenvalues -- -1.18603 -0.92606 -0.92605 -0.92605 -0.81643 Alpha occ. eigenvalues -- -0.70028 -0.70028 -0.70028 -0.62507 -0.62507 Alpha occ. eigenvalues -- -0.58679 -0.58679 -0.58678 -0.57916 -0.57916 Alpha occ. eigenvalues -- -0.57916 Alpha virt. eigenvalues -- -0.12216 -0.05870 -0.05644 -0.05644 -0.05643 Alpha virt. eigenvalues -- -0.00303 -0.00303 -0.00303 0.00864 0.00865 Alpha virt. eigenvalues -- 0.01665 0.01665 0.01665 0.05742 0.05743 Alpha virt. eigenvalues -- 0.05743 0.43096 0.43097 0.43098 0.44382 Alpha virt. eigenvalues -- 0.44383 0.49745 0.59518 0.59518 0.59518 Alpha virt. eigenvalues -- 0.77530 0.79824 0.79825 0.79825 0.86531 Alpha virt. eigenvalues -- 0.86532 0.86533 0.88728 0.88728 0.88729 Alpha virt. eigenvalues -- 0.93584 0.93585 0.99983 0.99983 0.99984 Alpha virt. eigenvalues -- 1.28103 1.29149 1.29149 1.29153 1.77130 Alpha virt. eigenvalues -- 1.77132 1.77134 2.55227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336523 0.361242 0.361233 0.361229 -0.060286 -0.000861 2 H 0.361242 0.427807 -0.021761 -0.021765 -0.000854 -0.000180 3 H 0.361233 -0.021761 0.427809 -0.021762 0.002594 -0.000015 4 H 0.361229 -0.021765 -0.021762 0.427827 -0.000859 0.002087 5 C -0.060286 -0.000854 0.002594 -0.000859 5.336583 0.361232 6 H -0.000861 -0.000180 -0.000015 0.002087 0.361232 0.427811 7 H 0.002594 -0.000015 -0.000069 -0.000015 0.361236 -0.021761 8 H -0.000851 0.002077 -0.000015 -0.000178 0.361233 -0.021763 9 C -0.060261 0.002594 -0.000858 -0.000857 -0.060288 -0.000852 10 H -0.000856 -0.000015 0.002082 -0.000179 0.002594 -0.000015 11 H 0.002594 -0.000069 -0.000015 -0.000015 -0.000859 -0.000178 12 H -0.000857 -0.000015 -0.000179 0.002081 -0.000854 0.002076 13 C -0.060266 -0.000859 -0.000855 0.002594 -0.060289 0.002594 14 H 0.002594 -0.000015 -0.000015 -0.000069 -0.000855 -0.000015 15 H -0.000858 -0.000179 0.002081 -0.000015 0.002594 -0.000069 16 H -0.000857 0.002082 -0.000179 -0.000015 -0.000858 -0.000015 17 N 0.195200 -0.023279 -0.023288 -0.023285 0.195205 -0.023283 7 8 9 10 11 12 1 C 0.002594 -0.000851 -0.060261 -0.000856 0.002594 -0.000857 2 H -0.000015 0.002077 0.002594 -0.000015 -0.000069 -0.000015 3 H -0.000069 -0.000015 -0.000858 0.002082 -0.000015 -0.000179 4 H -0.000015 -0.000178 -0.000857 -0.000179 -0.000015 0.002081 5 C 0.361236 0.361233 -0.060288 0.002594 -0.000859 -0.000854 6 H -0.021761 -0.021763 -0.000852 -0.000015 -0.000178 0.002076 7 H 0.427800 -0.021761 -0.000861 -0.000015 0.002087 -0.000180 8 H -0.021761 0.427811 0.002594 -0.000069 -0.000015 -0.000015 9 C -0.000861 0.002594 5.336533 0.361234 0.361232 0.361239 10 H -0.000015 -0.000069 0.361234 0.427818 -0.021763 -0.021762 11 H 0.002087 -0.000015 0.361232 -0.021763 0.427826 -0.021763 12 H -0.000180 -0.000015 0.361239 -0.021762 -0.021763 0.427802 13 C -0.000851 -0.000861 -0.060285 -0.000857 -0.000856 0.002594 14 H 0.002077 -0.000180 -0.000857 -0.000179 0.002083 -0.000015 15 H -0.000015 -0.000015 -0.000855 0.002082 -0.000179 -0.000015 16 H -0.000178 0.002086 0.002594 -0.000015 -0.000015 -0.000069 17 N -0.023283 -0.023282 0.195197 -0.023283 -0.023283 -0.023284 13 14 15 16 17 1 C -0.060266 0.002594 -0.000858 -0.000857 0.195200 2 H -0.000859 -0.000015 -0.000179 0.002082 -0.023279 3 H -0.000855 -0.000015 0.002081 -0.000179 -0.023288 4 H 0.002594 -0.000069 -0.000015 -0.000015 -0.023285 5 C -0.060289 -0.000855 0.002594 -0.000858 0.195205 6 H 0.002594 -0.000015 -0.000069 -0.000015 -0.023283 7 H -0.000851 0.002077 -0.000015 -0.000178 -0.023283 8 H -0.000861 -0.000180 -0.000015 0.002086 -0.023282 9 C -0.060285 -0.000857 -0.000855 0.002594 0.195197 10 H -0.000857 -0.000179 0.002082 -0.000015 -0.023283 11 H -0.000856 0.002083 -0.000179 -0.000015 -0.023283 12 H 0.002594 -0.000015 -0.000015 -0.000069 -0.023284 13 C 5.336578 0.361240 0.361231 0.361230 0.195207 14 H 0.361240 0.427800 -0.021764 -0.021761 -0.023279 15 H 0.361231 -0.021764 0.427812 -0.021760 -0.023285 16 H 0.361230 -0.021761 -0.021760 0.427804 -0.023287 17 N 0.195207 -0.023279 -0.023285 -0.023287 7.028001 Mulliken atomic charges: 1 1 C -0.437257 2 H 0.273203 3 H 0.273212 4 H 0.273196 5 C -0.437272 6 H 0.273206 7 H 0.273214 8 H 0.273204 9 C -0.437243 10 H 0.273200 11 H 0.273190 12 H 0.273215 13 C -0.437290 14 H 0.273209 15 H 0.273209 16 H 0.273213 17 N -0.529410 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.382354 5 C 0.382352 9 C 0.382362 13 C 0.382342 17 N -0.529410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 458.3377 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6953 YY= -25.6952 ZZ= -25.6952 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1863 YYY= 0.9616 ZZZ= 0.0865 XYY= 1.5150 XXY= -0.6285 XXZ= -0.0610 XZZ= -1.7013 YZZ= -0.3326 YYZ= -0.0250 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7977 YYYY= -171.0253 ZZZZ= -171.7540 XXXY= -3.7511 XXXZ= 0.2846 YYYX= 1.7669 YYYZ= -0.0309 ZZZX= -0.1457 ZZZY= -0.0884 XXYY= -54.8582 XXZZ= -54.1294 YYZZ= -63.9001 XXYZ= 0.1192 YYXZ= -0.1390 ZZXY= 1.9840 N-N= 2.108242935788D+02 E-N=-9.045668540501D+02 KE= 2.111222828349D+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 -0.004268033 0.011857795 -0.000022147 2 1 -0.006839145 -0.004061183 -0.013598312 3 1 0.015315495 0.003732022 -0.000003065 4 1 -0.006856289 -0.004046654 0.013595317 5 6 0.012661454 -0.000070352 -0.000012559 6 1 -0.001579169 -0.007825451 0.013577034 7 1 -0.001559676 0.015715407 0.000031828 8 1 -0.001585837 -0.007776597 -0.013590690 9 6 -0.004184564 -0.005935134 -0.010328995 10 1 0.015307630 -0.001878960 -0.003249185 11 1 -0.006908050 0.013770830 -0.003249863 12 1 -0.006872812 -0.009735559 0.010351844 13 6 -0.004183586 -0.005916323 0.010358228 14 1 -0.006896646 0.013790917 0.003219380 15 1 0.015308992 -0.001879800 0.003240034 16 1 -0.006885110 -0.009732663 -0.010357907 17 7 0.000025346 -0.000008297 0.000039060 ------------------------------------------------------------------- Cartesian Forces: Max 0.015715407 RMS 0.008424830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015340467 RMS 0.006448678 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.02350178D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03003228 RMS(Int)= 0.00044273 Iteration 2 RMS(Cart)= 0.00058665 RMS(Int)= 0.00014876 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01529 0.00000 0.03998 0.03998 2.06199 R2 2.02201 0.01532 0.00000 0.04004 0.04004 2.06205 R3 2.02201 0.01529 0.00000 0.03998 0.03998 2.06199 R4 2.91018 -0.00794 0.00000 -0.02687 -0.02687 2.88331 R5 2.02201 0.01530 0.00000 0.04000 0.04000 2.06201 R6 2.02201 0.01533 0.00000 0.04009 0.04009 2.06209 R7 2.02201 0.01529 0.00000 0.03998 0.03998 2.06199 R8 2.91018 -0.00794 0.00000 -0.02687 -0.02687 2.88331 R9 2.02201 0.01531 0.00000 0.04001 0.04001 2.06202 R10 2.02201 0.01529 0.00000 0.03997 0.03997 2.06197 R11 2.02201 0.01533 0.00000 0.04008 0.04008 2.06209 R12 2.91018 -0.00796 0.00000 -0.02693 -0.02693 2.88325 R13 2.02201 0.01530 0.00000 0.04000 0.04000 2.06201 R14 2.02201 0.01531 0.00000 0.04002 0.04002 2.06203 R15 2.02201 0.01534 0.00000 0.04010 0.04010 2.06211 R16 2.91018 -0.00792 0.00000 -0.02682 -0.02682 2.88336 A1 1.91063 0.00378 0.00000 0.02214 0.02186 1.93249 A2 1.91063 0.00384 0.00000 0.02267 0.02239 1.93302 A3 1.91063 -0.00380 0.00000 -0.02228 -0.02255 1.88808 A4 1.91063 0.00379 0.00000 0.02219 0.02191 1.93254 A5 1.91063 -0.00377 0.00000 -0.02220 -0.02247 1.88817 A6 1.91063 -0.00384 0.00000 -0.02252 -0.02279 1.88784 A7 1.91063 0.00378 0.00000 0.02208 0.02180 1.93243 A8 1.91063 0.00379 0.00000 0.02248 0.02221 1.93284 A9 1.91063 -0.00377 0.00000 -0.02208 -0.02234 1.88829 A10 1.91063 0.00378 0.00000 0.02211 0.02183 1.93246 A11 1.91063 -0.00383 0.00000 -0.02262 -0.02289 1.88774 A12 1.91063 -0.00375 0.00000 -0.02197 -0.02224 1.88840 A13 1.91063 0.00382 0.00000 0.02251 0.02223 1.93286 A14 1.91063 0.00379 0.00000 0.02230 0.02202 1.93266 A15 1.91063 -0.00378 0.00000 -0.02214 -0.02241 1.88823 A16 1.91063 0.00380 0.00000 0.02219 0.02191 1.93254 A17 1.91063 -0.00383 0.00000 -0.02253 -0.02280 1.88783 A18 1.91063 -0.00379 0.00000 -0.02233 -0.02260 1.88803 A19 1.91063 0.00380 0.00000 0.02244 0.02217 1.93280 A20 1.91063 0.00378 0.00000 0.02208 0.02180 1.93243 A21 1.91063 -0.00378 0.00000 -0.02217 -0.02243 1.88820 A22 1.91063 0.00379 0.00000 0.02223 0.02195 1.93258 A23 1.91063 -0.00378 0.00000 -0.02215 -0.02242 1.88821 A24 1.91063 -0.00381 0.00000 -0.02244 -0.02271 1.88793 A25 1.91063 0.00004 0.00000 0.00024 0.00024 1.91087 A26 1.91063 0.00000 0.00000 0.00007 0.00007 1.91071 A27 1.91063 -0.00002 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 -0.00003 0.00000 -0.00030 -0.00030 1.91033 A29 1.91063 -0.00002 0.00000 -0.00024 -0.00024 1.91040 A30 1.91063 0.00004 0.00000 0.00024 0.00024 1.91087 D1 1.04720 0.00001 0.00000 0.00033 0.00033 1.04753 D2 3.14159 -0.00001 0.00000 0.00016 0.00016 -3.14143 D3 -1.04720 0.00003 0.00000 0.00048 0.00048 -1.04671 D4 3.14159 0.00001 0.00000 0.00021 0.00021 -3.14139 D5 -1.04720 -0.00001 0.00000 0.00004 0.00003 -1.04716 D6 1.04720 0.00002 0.00000 0.00036 0.00036 1.04756 D7 -1.04720 -0.00001 0.00000 0.00000 0.00001 -1.04719 D8 1.04720 -0.00003 0.00000 -0.00017 -0.00017 1.04703 D9 3.14159 0.00001 0.00000 0.00016 0.00016 -3.14144 D10 1.04526 0.00003 0.00000 0.00054 0.00053 1.04579 D11 -1.04914 0.00003 0.00000 0.00048 0.00048 -1.04866 D12 3.13965 0.00002 0.00000 0.00052 0.00052 3.14017 D13 3.13965 0.00000 0.00000 0.00021 0.00021 3.13987 D14 1.04526 0.00000 0.00000 0.00016 0.00016 1.04541 D15 -1.04914 -0.00001 0.00000 0.00019 0.00020 -1.04894 D16 -1.04914 -0.00001 0.00000 -0.00002 -0.00001 -1.04915 D17 3.13965 -0.00001 0.00000 -0.00007 -0.00007 3.13959 D18 1.04526 -0.00002 0.00000 -0.00003 -0.00003 1.04523 D19 1.04698 0.00000 0.00000 0.00096 0.00096 1.04794 D20 3.14138 0.00003 0.00000 0.00112 0.00112 -3.14069 D21 -1.04741 0.00000 0.00000 0.00079 0.00079 -1.04662 D22 3.14138 0.00002 0.00000 0.00117 0.00117 -3.14063 D23 -1.04741 0.00004 0.00000 0.00133 0.00133 -1.04608 D24 1.04699 0.00002 0.00000 0.00100 0.00100 1.04798 D25 -1.04741 0.00000 0.00000 0.00088 0.00088 -1.04653 D26 1.04698 0.00002 0.00000 0.00104 0.00104 1.04802 D27 3.14138 0.00000 0.00000 0.00071 0.00071 -3.14110 D28 3.14143 -0.00002 0.00000 -0.00073 -0.00073 3.14070 D29 1.04703 -0.00004 0.00000 -0.00087 -0.00087 1.04617 D30 -1.04736 -0.00001 0.00000 -0.00050 -0.00050 -1.04786 D31 -1.04736 0.00001 0.00000 -0.00038 -0.00039 -1.04775 D32 3.14143 -0.00001 0.00000 -0.00052 -0.00053 3.14090 D33 1.04703 0.00002 0.00000 -0.00016 -0.00016 1.04687 D34 1.04703 0.00000 0.00000 -0.00046 -0.00046 1.04657 D35 -1.04736 -0.00002 0.00000 -0.00060 -0.00060 -1.04796 D36 3.14143 0.00001 0.00000 -0.00023 -0.00023 3.14119 Item Value Threshold Converged? Maximum Force 0.015340 0.000450 NO RMS Force 0.006449 0.000300 NO Maximum Displacement 0.071362 0.001800 NO RMS Displacement 0.030450 0.001200 NO Predicted change in Energy=-5.291537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211678 -0.894109 -0.000056 2 1 0 -0.163289 -1.387694 -0.898053 3 1 0 1.302593 -0.869627 0.000149 4 1 0 -0.163679 -1.387668 0.897791 5 6 0 -1.822657 0.544840 0.000041 6 1 0 -2.163436 0.025306 0.897035 7 1 0 -2.162468 1.581792 0.001891 8 1 0 -2.163558 0.028440 -0.898703 9 6 0 0.211486 1.263614 1.245923 10 1 0 1.302387 1.252070 1.224554 11 1 0 -0.164680 2.287656 1.224859 12 1 0 -0.163367 0.732454 2.122333 13 6 0 0.211571 1.263672 -1.245874 14 1 0 -0.164312 2.287842 -1.225093 15 1 0 1.302477 1.251894 -1.224567 16 1 0 -0.163375 0.732513 -2.122259 17 7 0 -0.296874 0.544428 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091157 0.000000 3 H 1.091190 1.795542 0.000000 4 H 1.091157 1.795844 1.795573 0.000000 5 C 2.491806 2.700882 3.430439 2.700510 0.000000 6 H 2.700234 3.036362 3.690348 2.448576 1.091166 7 H 3.430257 3.691134 4.244539 3.689918 1.091212 8 H 2.701927 2.450819 3.691703 3.038465 1.091157 9 C 2.491633 3.430236 2.700590 2.700230 2.491304 10 H 2.701001 3.690803 2.449647 3.037161 3.430089 11 H 3.430116 4.244403 3.690697 3.689849 2.699347 12 H 2.700167 3.690224 3.036342 2.448351 2.700475 13 C 2.491602 2.700229 2.700716 3.430119 2.491406 14 H 3.430291 3.690057 3.690886 4.244527 2.699836 15 H 2.700851 3.036858 2.449649 3.690705 3.430168 16 H 2.700057 2.448256 3.036533 3.689969 2.700480 17 N 1.525783 2.134827 2.134912 2.134647 1.525783 6 7 8 9 10 6 H 0.000000 7 H 1.795531 0.000000 8 H 1.795740 1.795542 0.000000 9 C 2.700996 2.698983 3.430147 0.000000 10 H 3.691090 3.689017 4.244793 1.091172 0.000000 11 H 3.036564 2.446436 3.689049 1.091149 1.795752 12 H 2.449834 3.035466 3.690942 1.091210 1.795674 13 C 3.430198 2.700774 2.699548 2.491797 2.700561 14 H 3.690391 2.448801 3.034536 2.701145 3.037235 15 H 4.244792 3.690376 3.690044 2.700689 2.449121 16 H 3.690056 3.038036 2.448171 3.430341 3.690468 17 N 2.134986 2.134613 2.135057 1.525751 2.134915 11 12 13 14 15 11 H 0.000000 12 H 1.795582 0.000000 13 C 2.700857 3.430392 0.000000 14 H 2.449952 3.691136 1.091166 0.000000 15 H 3.037275 3.690563 1.091178 1.795733 0.000000 16 H 3.690754 4.244591 1.091221 1.795537 1.795641 17 N 2.134603 2.134797 1.525810 2.134943 2.134961 16 17 16 H 0.000000 17 N 2.134782 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 1.125411 -0.819232 -0.625046 2 1 0 1.685199 -0.169521 -1.299685 3 1 0 1.766450 -1.185883 0.178280 4 1 0 0.677733 -1.650642 -1.171823 5 6 0 -0.916388 0.527962 -1.099620 6 1 0 -1.328018 -0.326322 -1.639437 7 1 0 -1.712478 1.107690 -0.629619 8 1 0 -0.322721 1.156301 -1.765482 9 6 0 -0.803280 -0.882032 0.951165 10 1 0 -0.129617 -1.246991 1.728107 11 1 0 -1.600992 -0.276598 1.384424 12 1 0 -1.217202 -1.712747 0.377301 13 6 0 0.594287 1.173276 0.773488 14 1 0 -0.226797 1.744153 1.210025 15 1 0 1.244151 0.773009 1.553317 16 1 0 1.163381 1.788352 0.074506 17 7 0 0.000105 -0.000093 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5436001 4.5433934 4.5422024 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.6155774330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.016274355 A.U. after 13 cycles Convg = 0.4635D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125308 -0.000182533 -0.000030018 2 1 0.000561212 -0.000783740 0.000506597 3 1 -0.000263558 -0.001101562 -0.000038732 4 1 0.000545445 -0.000789815 -0.000492322 5 6 -0.000270986 -0.000002184 -0.000002536 6 1 -0.000892715 0.000308919 -0.000483170 7 1 -0.000922383 -0.000554899 -0.000038044 8 1 -0.000935469 0.000272611 0.000536687 9 6 0.000047044 0.000138268 0.000269104 10 1 -0.000256913 0.000503025 0.000947790 11 1 0.000625788 -0.000056640 0.000896998 12 1 0.000594310 0.000848002 0.000411750 13 6 0.000071215 0.000114202 -0.000149460 14 1 0.000608685 -0.000015606 -0.000941970 15 1 -0.000250753 0.000496274 -0.000938878 16 1 0.000597941 0.000813027 -0.000426215 17 7 0.000015829 -0.000007349 -0.000027581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101562 RMS 0.000537305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003074286 RMS 0.000910641 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-03 DEPred=-5.29D-03 R= 8.52D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5347D-01 Trust test= 8.52D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04736 0.05951 0.05953 0.05954 Eigenvalues --- 0.05954 0.05955 0.05956 0.05956 0.05956 Eigenvalues --- 0.14382 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17529 0.28519 Eigenvalues --- 0.28519 0.28519 0.29551 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37455 RFO step: Lambda=-1.72488452D-04 EMin= 2.29998064D-03 Quartic linear search produced a step of -0.09718. Iteration 1 RMS(Cart)= 0.00907276 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06199 -0.00026 -0.00389 0.00396 0.00007 2.06206 R2 2.06205 -0.00028 -0.00389 0.00392 0.00003 2.06208 R3 2.06199 -0.00024 -0.00389 0.00400 0.00011 2.06210 R4 2.88331 0.00302 0.00261 0.00647 0.00908 2.89239 R5 2.06201 -0.00026 -0.00389 0.00396 0.00007 2.06208 R6 2.06209 -0.00025 -0.00390 0.00399 0.00010 2.06219 R7 2.06199 -0.00027 -0.00389 0.00393 0.00004 2.06203 R8 2.88331 0.00302 0.00261 0.00648 0.00909 2.89241 R9 2.06202 -0.00029 -0.00389 0.00389 0.00001 2.06202 R10 2.06197 -0.00028 -0.00388 0.00390 0.00002 2.06199 R11 2.06209 -0.00028 -0.00389 0.00391 0.00002 2.06210 R12 2.88325 0.00307 0.00262 0.00664 0.00926 2.89251 R13 2.06201 -0.00024 -0.00389 0.00402 0.00013 2.06214 R14 2.06203 -0.00028 -0.00389 0.00392 0.00003 2.06205 R15 2.06211 -0.00026 -0.00390 0.00397 0.00007 2.06218 R16 2.88336 0.00301 0.00261 0.00646 0.00906 2.89243 A1 1.93249 -0.00111 -0.00212 -0.00389 -0.00601 1.92648 A2 1.93302 -0.00110 -0.00218 -0.00380 -0.00597 1.92706 A3 1.88808 0.00114 0.00219 0.00373 0.00593 1.89401 A4 1.93254 -0.00109 -0.00213 -0.00349 -0.00561 1.92693 A5 1.88817 0.00119 0.00218 0.00416 0.00635 1.89452 A6 1.88784 0.00115 0.00221 0.00386 0.00609 1.89393 A7 1.93243 -0.00106 -0.00212 -0.00353 -0.00564 1.92679 A8 1.93284 -0.00109 -0.00216 -0.00374 -0.00589 1.92695 A9 1.88829 0.00108 0.00217 0.00350 0.00568 1.89396 A10 1.93246 -0.00110 -0.00212 -0.00363 -0.00575 1.92671 A11 1.88774 0.00116 0.00222 0.00396 0.00619 1.89393 A12 1.88840 0.00117 0.00216 0.00401 0.00618 1.89457 A13 1.93286 -0.00109 -0.00216 -0.00370 -0.00586 1.92701 A14 1.93266 -0.00111 -0.00214 -0.00383 -0.00596 1.92669 A15 1.88823 0.00116 0.00218 0.00395 0.00613 1.89436 A16 1.93254 -0.00109 -0.00213 -0.00361 -0.00573 1.92681 A17 1.88783 0.00113 0.00222 0.00377 0.00599 1.89382 A18 1.88803 0.00117 0.00220 0.00400 0.00620 1.89423 A19 1.93280 -0.00110 -0.00215 -0.00368 -0.00583 1.92697 A20 1.93243 -0.00110 -0.00212 -0.00364 -0.00575 1.92668 A21 1.88820 0.00119 0.00218 0.00422 0.00641 1.89461 A22 1.93258 -0.00111 -0.00213 -0.00394 -0.00606 1.92652 A23 1.88821 0.00114 0.00218 0.00376 0.00595 1.89416 A24 1.88793 0.00115 0.00221 0.00385 0.00606 1.89399 A25 1.91087 -0.00002 -0.00002 -0.00022 -0.00024 1.91063 A26 1.91071 0.00004 -0.00001 0.00030 0.00030 1.91100 A27 1.91062 -0.00004 0.00000 -0.00025 -0.00025 1.91037 A28 1.91033 -0.00003 0.00003 -0.00021 -0.00018 1.91015 A29 1.91040 0.00004 0.00002 0.00022 0.00025 1.91064 A30 1.91087 0.00000 -0.00002 0.00015 0.00013 1.91100 D1 1.04753 0.00001 -0.00003 -0.00209 -0.00213 1.04540 D2 -3.14143 -0.00002 -0.00002 -0.00230 -0.00231 3.13944 D3 -1.04671 -0.00001 -0.00005 -0.00208 -0.00213 -1.04884 D4 -3.14139 0.00000 -0.00002 -0.00226 -0.00228 3.13952 D5 -1.04716 -0.00003 0.00000 -0.00246 -0.00247 -1.04963 D6 1.04756 -0.00002 -0.00003 -0.00224 -0.00228 1.04528 D7 -1.04719 0.00002 0.00000 -0.00187 -0.00187 -1.04906 D8 1.04703 0.00000 0.00002 -0.00207 -0.00205 1.04497 D9 -3.14144 0.00000 -0.00002 -0.00185 -0.00187 3.13988 D10 1.04579 0.00003 -0.00005 0.00707 0.00701 1.05280 D11 -1.04866 0.00001 -0.00005 0.00695 0.00691 -1.04175 D12 3.14017 0.00000 -0.00005 0.00676 0.00671 -3.13631 D13 3.13987 0.00003 -0.00002 0.00708 0.00706 -3.13626 D14 1.04541 0.00001 -0.00002 0.00696 0.00695 1.05236 D15 -1.04894 0.00000 -0.00002 0.00677 0.00675 -1.04219 D16 -1.04915 0.00005 0.00000 0.00726 0.00727 -1.04188 D17 3.13959 0.00002 0.00001 0.00715 0.00716 -3.13644 D18 1.04523 0.00002 0.00000 0.00696 0.00696 1.05219 D19 1.04794 -0.00002 -0.00009 -0.00533 -0.00542 1.04252 D20 -3.14069 -0.00003 -0.00011 -0.00553 -0.00564 3.13686 D21 -1.04662 0.00000 -0.00008 -0.00530 -0.00537 -1.05199 D22 -3.14063 -0.00002 -0.00011 -0.00537 -0.00548 3.13707 D23 -1.04608 -0.00003 -0.00013 -0.00557 -0.00570 -1.05178 D24 1.04798 0.00000 -0.00010 -0.00534 -0.00543 1.04255 D25 -1.04653 -0.00001 -0.00009 -0.00527 -0.00535 -1.05188 D26 1.04802 -0.00003 -0.00010 -0.00547 -0.00558 1.04245 D27 -3.14110 0.00001 -0.00007 -0.00524 -0.00531 3.13678 D28 3.14070 -0.00001 0.00007 0.00165 0.00173 -3.14076 D29 1.04617 0.00001 0.00008 0.00194 0.00202 1.04819 D30 -1.04786 0.00002 0.00005 0.00197 0.00201 -1.04585 D31 -1.04775 0.00000 0.00004 0.00180 0.00184 -1.04591 D32 3.14090 0.00002 0.00005 0.00208 0.00213 -3.14015 D33 1.04687 0.00003 0.00002 0.00211 0.00212 1.04900 D34 1.04657 -0.00003 0.00004 0.00142 0.00146 1.04803 D35 -1.04796 -0.00001 0.00006 0.00170 0.00176 -1.04620 D36 3.14119 0.00001 0.00002 0.00173 0.00175 -3.14024 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.025291 0.001800 NO RMS Displacement 0.009073 0.001200 NO Predicted change in Energy=-1.345080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213836 -0.898319 -0.001242 2 1 0 -0.159820 -1.397410 -0.896786 3 1 0 1.304893 -0.880378 -0.003460 4 1 0 -0.156634 -1.397805 0.895430 5 6 0 -1.827425 0.544070 0.000179 6 1 0 -2.173722 0.030850 0.898738 7 1 0 -2.174281 1.578732 -0.004406 8 1 0 -2.174486 0.022740 -0.893373 9 6 0 0.212564 1.265524 1.250507 10 1 0 1.303596 1.253027 1.237938 11 1 0 -0.156444 2.292242 1.232855 12 1 0 -0.163567 0.741268 2.130529 13 6 0 0.213049 1.266951 -1.249320 14 1 0 -0.158382 2.292900 -1.233074 15 1 0 1.304096 1.257013 -1.234587 16 1 0 -0.159949 0.741451 -2.129983 17 7 0 -0.296829 0.544567 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091197 0.000000 3 H 1.091206 1.791852 0.000000 4 H 1.091217 1.792219 1.792148 0.000000 5 C 2.499447 2.711973 3.441000 2.713650 0.000000 6 H 2.715465 3.052808 3.707433 2.471783 1.091203 7 H 3.440769 3.702947 4.260502 3.706801 1.091263 8 H 2.710780 2.464897 3.703194 3.047867 1.091179 9 C 2.499819 3.441040 2.714869 2.712141 2.499074 10 H 2.711352 3.704517 2.468297 3.045733 3.440633 11 H 3.440898 4.260154 3.705334 3.705442 2.714364 12 H 2.715718 3.706561 3.056145 2.470051 2.710295 13 C 2.499218 2.713324 2.712068 3.440573 2.499468 14 H 3.440906 3.705601 3.704432 4.260497 2.713857 15 H 2.712059 3.050102 2.466600 3.703885 3.440837 16 H 2.712950 2.468907 3.049294 3.705341 2.712383 17 N 1.530588 2.143448 2.143827 2.143398 1.530595 6 7 8 9 10 6 H 0.000000 7 H 1.792095 0.000000 8 H 1.792129 1.792030 0.000000 9 C 2.709709 2.714763 3.440747 0.000000 10 H 3.701420 3.707442 4.260650 1.091176 0.000000 11 H 3.048760 2.472161 3.707287 1.091159 1.792124 12 H 2.462261 3.049961 3.701899 1.091219 1.791978 13 C 3.440752 2.710418 2.715710 2.499828 2.715868 14 H 3.704468 2.466478 3.055109 2.713168 3.053623 15 H 4.260255 3.703507 3.706803 2.714260 2.472528 16 H 3.705858 3.045760 2.470650 3.441095 3.707636 17 N 2.143422 2.143442 2.143854 1.530650 2.143741 11 12 13 14 15 11 H 0.000000 12 H 1.792035 0.000000 13 C 2.710893 3.441157 0.000000 14 H 2.465930 3.704243 1.091236 0.000000 15 H 3.048466 3.707295 1.091192 1.792180 0.000000 16 H 3.703193 4.260514 1.091258 1.792049 1.791917 17 N 2.143331 2.143681 1.530606 2.143932 2.143569 16 17 16 H 0.000000 17 N 2.143494 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.811505 -1.297431 -0.031040 2 1 0 1.601993 -1.193977 -0.776114 3 1 0 1.241130 -1.462004 0.958440 4 1 0 0.143013 -2.117939 -0.296822 5 6 0 -0.610609 0.253124 -1.380337 6 1 0 -1.265218 -0.583911 -1.628495 7 1 0 -1.180292 1.183096 -1.342003 8 1 0 0.198217 0.332443 -2.108471 9 6 0 -1.118779 -0.122196 1.037569 10 1 0 -0.667931 -0.307031 2.013907 11 1 0 -1.683311 0.811496 1.049746 12 1 0 -1.765547 -0.954022 0.753818 13 6 0 0.917841 1.166489 0.373785 14 1 0 0.325042 2.082477 0.392527 15 1 0 1.345371 0.969742 1.358268 16 1 0 1.707569 1.239960 -0.375733 17 7 0 0.000031 -0.000035 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128802 4.5112392 4.5108626 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.9972382892 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.016387752 A.U. after 13 cycles Convg = 0.7289D-08 -V/T = 2.0102 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 -0.000014907 -0.000044033 0.000074204 2 1 -0.000016591 0.000231816 0.000164650 3 1 -0.000238098 0.000215477 0.000047655 4 1 0.000030025 0.000203407 -0.000161181 5 6 -0.000041843 0.000089101 -0.000044300 6 1 0.000191031 0.000071310 -0.000134797 7 1 0.000184201 -0.000185754 0.000055483 8 1 0.000239971 0.000054768 0.000132095 9 6 0.000006473 -0.000000319 -0.000091770 10 1 -0.000191594 -0.000032111 -0.000160403 11 1 0.000010898 -0.000185821 -0.000085050 12 1 0.000014878 -0.000034943 -0.000327426 13 6 -0.000018257 -0.000074209 -0.000004024 14 1 -0.000006673 -0.000254879 0.000123545 15 1 -0.000185251 -0.000030648 0.000134100 16 1 0.000030340 0.000044521 0.000205100 17 7 0.000005397 -0.000067682 0.000072120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327426 RMS 0.000132842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000715267 RMS 0.000186189 Search for a local minimum. Step number 3 out of a maximum of 92 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 DE= -1.13D-04 DEPred=-1.35D-04 R= 8.43D-01 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 8.4853D-01 1.3319D-01 Trust test= 8.43D-01 RLast= 4.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04730 Eigenvalues --- 0.04735 0.04736 0.05886 0.05888 0.05889 Eigenvalues --- 0.05889 0.05891 0.05892 0.05892 0.05893 Eigenvalues --- 0.14380 0.14386 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17978 0.28511 Eigenvalues --- 0.28519 0.28519 0.34547 0.36805 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.08678398D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85283 0.14717 Iteration 1 RMS(Cart)= 0.00324180 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06206 -0.00023 -0.00001 -0.00063 -0.00064 2.06142 R2 2.06208 -0.00024 0.00000 -0.00066 -0.00066 2.06142 R3 2.06210 -0.00024 -0.00002 -0.00064 -0.00066 2.06144 R4 2.89239 -0.00065 -0.00134 -0.00033 -0.00167 2.89072 R5 2.06208 -0.00021 -0.00001 -0.00058 -0.00059 2.06148 R6 2.06219 -0.00023 -0.00001 -0.00063 -0.00064 2.06155 R7 2.06203 -0.00021 -0.00001 -0.00059 -0.00060 2.06143 R8 2.89241 -0.00057 -0.00134 -0.00010 -0.00144 2.89097 R9 2.06202 -0.00019 0.00000 -0.00055 -0.00055 2.06148 R10 2.06199 -0.00018 0.00000 -0.00053 -0.00054 2.06146 R11 2.06210 -0.00025 0.00000 -0.00068 -0.00068 2.06142 R12 2.89251 -0.00072 -0.00136 -0.00049 -0.00185 2.89066 R13 2.06214 -0.00023 -0.00002 -0.00063 -0.00065 2.06149 R14 2.06205 -0.00018 0.00000 -0.00052 -0.00053 2.06153 R15 2.06218 -0.00020 -0.00001 -0.00057 -0.00058 2.06160 R16 2.89243 -0.00058 -0.00133 -0.00013 -0.00147 2.89096 A1 1.92648 0.00022 0.00088 0.00012 0.00100 1.92749 A2 1.92706 0.00013 0.00088 -0.00031 0.00057 1.92762 A3 1.89401 -0.00017 -0.00087 0.00018 -0.00069 1.89332 A4 1.92693 0.00016 0.00083 -0.00025 0.00058 1.92750 A5 1.89452 -0.00026 -0.00093 -0.00030 -0.00123 1.89329 A6 1.89393 -0.00009 -0.00090 0.00058 -0.00031 1.89362 A7 1.92679 0.00011 0.00083 -0.00043 0.00040 1.92719 A8 1.92695 0.00016 0.00087 -0.00032 0.00055 1.92750 A9 1.89396 -0.00014 -0.00084 0.00021 -0.00062 1.89334 A10 1.92671 0.00017 0.00085 0.00004 0.00089 1.92760 A11 1.89393 -0.00011 -0.00091 0.00056 -0.00035 1.89359 A12 1.89457 -0.00021 -0.00091 -0.00003 -0.00094 1.89364 A13 1.92701 0.00012 0.00086 -0.00035 0.00052 1.92753 A14 1.92669 0.00019 0.00088 -0.00017 0.00071 1.92740 A15 1.89436 -0.00018 -0.00090 0.00010 -0.00080 1.89356 A16 1.92681 0.00017 0.00084 -0.00003 0.00081 1.92762 A17 1.89382 -0.00006 -0.00088 0.00082 -0.00006 1.89376 A18 1.89423 -0.00027 -0.00091 -0.00035 -0.00126 1.89297 A19 1.92697 0.00014 0.00086 -0.00050 0.00036 1.92734 A20 1.92668 0.00012 0.00085 -0.00040 0.00045 1.92713 A21 1.89461 -0.00020 -0.00094 -0.00005 -0.00099 1.89362 A22 1.92652 0.00012 0.00089 -0.00022 0.00068 1.92720 A23 1.89416 -0.00016 -0.00088 0.00022 -0.00066 1.89351 A24 1.89399 -0.00003 -0.00089 0.00099 0.00010 1.89409 A25 1.91063 -0.00001 0.00004 0.00015 0.00018 1.91082 A26 1.91100 -0.00004 -0.00004 -0.00040 -0.00044 1.91056 A27 1.91037 0.00005 0.00004 0.00020 0.00024 1.91060 A28 1.91015 0.00005 0.00003 0.00031 0.00033 1.91049 A29 1.91064 -0.00001 -0.00004 0.00020 0.00016 1.91080 A30 1.91100 -0.00004 -0.00002 -0.00045 -0.00047 1.91053 D1 1.04540 0.00000 0.00031 0.00137 0.00168 1.04709 D2 3.13944 0.00003 0.00034 0.00159 0.00193 3.14137 D3 -1.04884 -0.00002 0.00031 0.00092 0.00123 -1.04761 D4 3.13952 0.00001 0.00034 0.00145 0.00178 3.14130 D5 -1.04963 0.00004 0.00036 0.00167 0.00203 -1.04760 D6 1.04528 -0.00001 0.00034 0.00099 0.00133 1.04660 D7 -1.04906 -0.00001 0.00028 0.00131 0.00158 -1.04748 D8 1.04497 0.00003 0.00030 0.00153 0.00183 1.04681 D9 3.13988 -0.00002 0.00028 0.00085 0.00113 3.14101 D10 1.05280 -0.00004 -0.00103 -0.00317 -0.00420 1.04860 D11 -1.04175 -0.00002 -0.00102 -0.00296 -0.00398 -1.04573 D12 -3.13631 0.00001 -0.00099 -0.00272 -0.00370 -3.14001 D13 -3.13626 -0.00004 -0.00104 -0.00325 -0.00428 -3.14055 D14 1.05236 -0.00002 -0.00102 -0.00303 -0.00406 1.04831 D15 -1.04219 0.00000 -0.00099 -0.00279 -0.00378 -1.04597 D16 -1.04188 -0.00002 -0.00107 -0.00289 -0.00396 -1.04584 D17 -3.13644 0.00000 -0.00105 -0.00268 -0.00373 -3.14017 D18 1.05219 0.00003 -0.00102 -0.00244 -0.00346 1.04873 D19 1.04252 0.00001 0.00080 0.00523 0.00603 1.04855 D20 3.13686 0.00001 0.00083 0.00535 0.00619 -3.14014 D21 -1.05199 0.00000 0.00079 0.00551 0.00630 -1.04569 D22 3.13707 0.00002 0.00081 0.00535 0.00616 -3.13996 D23 -1.05178 0.00002 0.00084 0.00547 0.00631 -1.04547 D24 1.04255 0.00001 0.00080 0.00563 0.00643 1.04898 D25 -1.05188 0.00003 0.00079 0.00558 0.00637 -1.04551 D26 1.04245 0.00003 0.00082 0.00570 0.00652 1.04897 D27 3.13678 0.00003 0.00078 0.00586 0.00664 -3.13976 D28 -3.14076 0.00002 -0.00025 -0.00284 -0.00309 3.13933 D29 1.04819 0.00001 -0.00030 -0.00326 -0.00356 1.04463 D30 -1.04585 -0.00002 -0.00030 -0.00348 -0.00378 -1.04963 D31 -1.04591 -0.00001 -0.00027 -0.00334 -0.00361 -1.04952 D32 -3.14015 -0.00003 -0.00031 -0.00376 -0.00408 3.13896 D33 1.04900 -0.00006 -0.00031 -0.00398 -0.00430 1.04470 D34 1.04803 0.00002 -0.00022 -0.00290 -0.00312 1.04492 D35 -1.04620 0.00001 -0.00026 -0.00333 -0.00359 -1.04979 D36 -3.14024 -0.00003 -0.00026 -0.00355 -0.00381 3.13914 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.010812 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-5.258633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212568 -0.897836 -0.000273 2 1 0 -0.160160 -1.396128 -0.896237 3 1 0 1.303263 -0.879085 -0.000685 4 1 0 -0.159499 -1.396500 0.895772 5 6 0 -1.826942 0.544980 0.000109 6 1 0 -2.172817 0.028930 0.896829 7 1 0 -2.172648 1.579678 -0.000812 8 1 0 -2.173298 0.026739 -0.895124 9 6 0 0.212944 1.265189 1.249068 10 1 0 1.303669 1.256889 1.232216 11 1 0 -0.160490 2.290048 1.234200 12 1 0 -0.158361 0.737069 2.128382 13 6 0 0.213199 1.265789 -1.248908 14 1 0 -0.160865 2.290435 -1.233875 15 1 0 1.303944 1.258340 -1.231317 16 1 0 -0.156902 0.738422 -2.129298 17 7 0 -0.297108 0.544463 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090859 0.000000 3 H 1.090857 1.791914 0.000000 4 H 1.090869 1.792009 1.791934 0.000000 5 C 2.498263 2.710996 3.438917 2.711443 0.000000 6 H 2.711779 3.049043 3.703128 2.466840 1.090891 7 H 3.439089 3.702339 4.257638 3.703278 1.090923 8 H 2.710711 2.465213 3.702299 3.047672 1.090862 9 C 2.497905 3.438626 2.710829 2.710742 2.497947 10 H 2.711525 3.702918 2.466258 3.048693 3.438841 11 H 3.438851 4.257540 3.702825 3.702049 2.710222 12 H 2.709552 3.701196 3.046510 2.464030 2.711201 13 C 2.498071 2.711010 2.710496 3.438944 2.498356 14 H 3.438939 3.701992 3.702741 4.257804 2.710193 15 H 2.712132 3.049930 2.466382 3.703288 3.439148 16 H 2.710461 2.465108 3.046213 3.702560 2.713085 17 N 1.529704 2.141916 2.141887 2.142140 1.529834 6 7 8 9 10 6 H 0.000000 7 H 1.791809 0.000000 8 H 1.791954 1.792042 0.000000 9 C 2.710031 2.711486 3.438819 0.000000 10 H 3.702205 3.702611 4.257716 1.090886 0.000000 11 H 3.045642 2.465494 3.702430 1.090875 1.791977 12 H 2.464999 3.049723 3.702179 1.090858 1.791887 13 C 3.439051 2.710818 2.712153 2.497976 2.710199 14 H 3.701656 2.464324 3.047780 2.712171 3.048719 15 H 4.257736 3.701904 3.704197 2.709730 2.463533 16 H 3.704691 3.049819 2.468913 3.439132 3.701602 17 N 2.142065 2.142270 2.142263 1.529670 2.142081 11 12 13 14 15 11 H 0.000000 12 H 1.792013 0.000000 13 C 2.711932 3.438559 0.000000 14 H 2.468075 3.703746 1.090894 0.000000 15 H 3.047582 3.701032 1.090912 1.791896 0.000000 16 H 3.704143 4.257681 1.090952 1.791799 1.791858 17 N 2.142217 2.141625 1.529830 2.142269 2.142198 16 17 16 H 0.000000 17 N 2.142659 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.365207 -1.307123 -0.705824 2 1 0 0.520364 -1.096615 -1.764874 3 1 0 1.279374 -1.698434 -0.257335 4 1 0 -0.456121 -2.012830 -0.573941 5 6 0 -1.280883 0.569844 -0.612517 6 1 0 -2.081392 -0.159430 -0.480659 7 1 0 -1.525620 1.500691 -0.098962 8 1 0 -1.104896 0.754704 -1.673100 9 6 0 -0.223257 -0.269756 1.488967 10 1 0 0.698743 -0.673637 1.909480 11 1 0 -0.484025 0.670917 1.975939 12 1 0 -1.036083 -0.990021 1.591457 13 6 0 1.138906 1.007030 -0.170616 14 1 0 0.861299 1.932495 0.335842 15 1 0 2.042180 0.586202 0.273332 16 1 0 1.286530 1.186076 -1.236602 17 7 0 -0.000027 -0.000012 -0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176222 4.5170279 4.5165228 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1133416021 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016391306 A.U. after 10 cycles Convg = 0.8163D-08 -V/T = 2.0101 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 -0.000022157 0.000126908 -0.000014071 2 1 0.000013030 -0.000069070 -0.000016260 3 1 0.000056714 -0.000070335 -0.000024988 4 1 -0.000012471 -0.000009884 0.000008952 5 6 0.000030037 -0.000038318 0.000017907 6 1 0.000027376 -0.000027969 0.000002281 7 1 0.000098403 -0.000039756 0.000005635 8 1 0.000077845 0.000019301 -0.000016499 9 6 0.000028258 -0.000068878 -0.000012134 10 1 -0.000033270 0.000008824 0.000015228 11 1 -0.000037132 -0.000016243 0.000026402 12 1 0.000003836 0.000066266 0.000067904 13 6 0.000014520 -0.000001073 -0.000039280 14 1 -0.000042977 -0.000017533 0.000017183 15 1 -0.000032119 0.000005391 -0.000004553 16 1 -0.000043093 -0.000008652 0.000084642 17 7 -0.000126800 0.000141021 -0.000118349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141021 RMS 0.000051671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233687 RMS 0.000050290 Search for a local minimum. Step number 4 out of a maximum of 92 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= -3.55D-06 DEPred=-5.26D-06 R= 6.76D-01 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7784D-02 Trust test= 6.76D-01 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00204 0.00230 0.00230 0.00245 0.04732 Eigenvalues --- 0.04734 0.04884 0.05868 0.05895 0.05896 Eigenvalues --- 0.05896 0.05898 0.05898 0.05899 0.06029 Eigenvalues --- 0.14267 0.14394 0.15560 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.18938 0.27293 Eigenvalues --- 0.28518 0.28519 0.34342 0.37177 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37306 0.39095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.06474441D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71997 0.21594 0.06409 Iteration 1 RMS(Cart)= 0.00155170 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06142 0.00004 0.00017 -0.00017 0.00001 2.06143 R2 2.06142 0.00005 0.00018 -0.00017 0.00001 2.06144 R3 2.06144 0.00002 0.00018 -0.00021 -0.00003 2.06141 R4 2.89072 0.00003 -0.00011 0.00004 -0.00008 2.89064 R5 2.06148 0.00000 0.00016 -0.00023 -0.00007 2.06141 R6 2.06155 -0.00006 0.00017 -0.00037 -0.00020 2.06135 R7 2.06143 -0.00002 0.00017 -0.00028 -0.00011 2.06131 R8 2.89097 -0.00023 -0.00018 -0.00056 -0.00074 2.89023 R9 2.06148 -0.00003 0.00015 -0.00028 -0.00013 2.06135 R10 2.06146 0.00000 0.00015 -0.00022 -0.00007 2.06138 R11 2.06142 0.00002 0.00019 -0.00023 -0.00004 2.06138 R12 2.89066 0.00006 -0.00007 0.00005 -0.00002 2.89063 R13 2.06149 -0.00001 0.00017 -0.00027 -0.00009 2.06140 R14 2.06153 -0.00003 0.00015 -0.00026 -0.00011 2.06141 R15 2.06160 -0.00005 0.00016 -0.00032 -0.00017 2.06143 R16 2.89096 -0.00009 -0.00017 -0.00021 -0.00038 2.89058 A1 1.92749 -0.00007 0.00010 -0.00025 -0.00014 1.92734 A2 1.92762 -0.00003 0.00022 -0.00049 -0.00026 1.92736 A3 1.89332 0.00007 -0.00019 0.00042 0.00023 1.89356 A4 1.92750 -0.00003 0.00020 -0.00023 -0.00003 1.92747 A5 1.89329 0.00012 -0.00006 0.00055 0.00049 1.89378 A6 1.89362 -0.00005 -0.00030 0.00004 -0.00027 1.89335 A7 1.92719 0.00006 0.00025 0.00012 0.00037 1.92756 A8 1.92750 0.00006 0.00022 0.00018 0.00041 1.92791 A9 1.89334 0.00001 -0.00019 0.00026 0.00007 1.89341 A10 1.92760 0.00007 0.00012 0.00014 0.00026 1.92786 A11 1.89359 -0.00012 -0.00030 -0.00032 -0.00062 1.89297 A12 1.89364 -0.00009 -0.00013 -0.00039 -0.00053 1.89311 A13 1.92753 0.00000 0.00023 -0.00019 0.00005 1.92757 A14 1.92740 -0.00004 0.00018 -0.00018 0.00000 1.92741 A15 1.89356 0.00001 -0.00017 0.00022 0.00005 1.89362 A16 1.92762 -0.00007 0.00014 -0.00052 -0.00038 1.92724 A17 1.89376 -0.00002 -0.00037 0.00021 -0.00016 1.89360 A18 1.89297 0.00012 -0.00004 0.00049 0.00044 1.89342 A19 1.92734 0.00002 0.00027 0.00002 0.00029 1.92763 A20 1.92713 0.00004 0.00024 -0.00020 0.00004 1.92717 A21 1.89362 -0.00003 -0.00013 -0.00012 -0.00025 1.89337 A22 1.92720 0.00004 0.00020 0.00009 0.00029 1.92749 A23 1.89351 0.00003 -0.00020 0.00037 0.00017 1.89368 A24 1.89409 -0.00011 -0.00042 -0.00015 -0.00057 1.89352 A25 1.91082 -0.00001 -0.00004 -0.00027 -0.00030 1.91051 A26 1.91056 0.00000 0.00011 0.00006 0.00016 1.91072 A27 1.91060 0.00002 -0.00005 0.00024 0.00019 1.91079 A28 1.91049 0.00000 -0.00008 0.00007 -0.00001 1.91048 A29 1.91080 -0.00004 -0.00006 -0.00036 -0.00042 1.91038 A30 1.91053 0.00004 0.00012 0.00026 0.00039 1.91091 D1 1.04709 -0.00003 -0.00034 -0.00071 -0.00105 1.04604 D2 3.14137 -0.00004 -0.00039 -0.00076 -0.00115 3.14022 D3 -1.04761 0.00002 -0.00021 -0.00026 -0.00047 -1.04808 D4 3.14130 -0.00001 -0.00035 -0.00046 -0.00081 3.14049 D5 -1.04760 -0.00002 -0.00041 -0.00050 -0.00091 -1.04851 D6 1.04660 0.00004 -0.00022 0.00000 -0.00022 1.04638 D7 -1.04748 -0.00001 -0.00032 -0.00039 -0.00072 -1.04820 D8 1.04681 -0.00001 -0.00038 -0.00044 -0.00082 1.04599 D9 3.14101 0.00004 -0.00020 0.00006 -0.00013 3.14087 D10 1.04860 -0.00001 0.00073 -0.00445 -0.00372 1.04488 D11 -1.04573 0.00000 0.00067 -0.00439 -0.00372 -1.04945 D12 -3.14001 -0.00002 0.00061 -0.00454 -0.00393 3.13924 D13 -3.14055 0.00001 0.00075 -0.00434 -0.00359 3.13905 D14 1.04831 0.00001 0.00069 -0.00429 -0.00360 1.04471 D15 -1.04597 -0.00001 0.00063 -0.00443 -0.00380 -1.04978 D16 -1.04584 -0.00003 0.00064 -0.00459 -0.00394 -1.04979 D17 -3.14017 -0.00002 0.00059 -0.00454 -0.00395 3.13906 D18 1.04873 -0.00004 0.00052 -0.00468 -0.00416 1.04458 D19 1.04855 0.00003 -0.00134 0.00202 0.00068 1.04923 D20 -3.14014 0.00001 -0.00137 0.00177 0.00040 -3.13974 D21 -1.04569 -0.00002 -0.00142 0.00153 0.00011 -1.04558 D22 -3.13996 0.00003 -0.00137 0.00205 0.00068 -3.13928 D23 -1.04547 0.00001 -0.00140 0.00180 0.00040 -1.04508 D24 1.04898 -0.00002 -0.00145 0.00156 0.00011 1.04909 D25 -1.04551 0.00000 -0.00144 0.00183 0.00039 -1.04513 D26 1.04897 -0.00001 -0.00147 0.00158 0.00011 1.04908 D27 -3.13976 -0.00004 -0.00152 0.00134 -0.00018 -3.13994 D28 3.13933 -0.00004 0.00076 -0.00138 -0.00063 3.13870 D29 1.04463 -0.00001 0.00087 -0.00098 -0.00012 1.04451 D30 -1.04963 -0.00001 0.00093 -0.00101 -0.00008 -1.04971 D31 -1.04952 -0.00001 0.00089 -0.00122 -0.00032 -1.04985 D32 3.13896 0.00002 0.00100 -0.00082 0.00019 3.13915 D33 1.04470 0.00002 0.00107 -0.00084 0.00023 1.04493 D34 1.04492 -0.00001 0.00078 -0.00099 -0.00021 1.04471 D35 -1.04979 0.00002 0.00089 -0.00059 0.00031 -1.04948 D36 3.13914 0.00002 0.00095 -0.00061 0.00034 3.13948 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006312 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-8.436061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212427 -0.897809 0.000075 2 1 0 -0.161014 -1.396669 -0.895281 3 1 0 1.303143 -0.879856 -0.000958 4 1 0 -0.159463 -1.395787 0.896554 5 6 0 -1.826330 0.544999 -0.000158 6 1 0 -2.172411 0.025756 0.894591 7 1 0 -2.171426 1.579788 0.002420 8 1 0 -2.171911 0.030079 -0.897531 9 6 0 0.212850 1.265517 1.249096 10 1 0 1.303511 1.257676 1.232320 11 1 0 -0.161051 2.290161 1.234051 12 1 0 -0.158283 0.737767 2.128679 13 6 0 0.212953 1.265498 -1.249050 14 1 0 -0.161592 2.289918 -1.234149 15 1 0 1.303647 1.258275 -1.231897 16 1 0 -0.157666 0.737535 -2.128754 17 7 0 -0.296887 0.544574 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090862 0.000000 3 H 1.090865 1.791833 0.000000 4 H 1.090852 1.791835 1.791907 0.000000 5 C 2.497644 2.710092 3.438577 2.710939 0.000000 6 H 2.709351 3.045103 3.701570 2.464295 1.090853 7 H 3.438205 3.702286 4.257052 3.701557 1.090819 8 H 2.711409 2.465628 3.702408 3.049882 1.090801 9 C 2.498006 3.438802 2.711825 2.710247 2.497606 10 H 2.712012 3.703655 2.467796 3.048589 3.438432 11 H 3.438799 4.257555 3.703798 3.701368 2.709616 12 H 2.709887 3.701372 3.047593 2.463775 2.711363 13 C 2.498042 2.711482 2.710865 3.438713 2.497504 14 H 3.438721 3.702128 3.703197 4.257267 2.709028 15 H 2.712419 3.050782 2.467147 3.703382 3.438416 16 H 2.709840 2.465014 3.045887 3.701831 2.711537 17 N 1.529663 2.142054 2.142217 2.141895 1.529444 6 7 8 9 10 6 H 0.000000 7 H 1.791923 0.000000 8 H 1.792127 1.792068 0.000000 9 C 2.711485 2.708827 3.438226 0.000000 10 H 3.703204 3.700216 4.256972 1.090818 0.000000 11 H 3.047677 2.462348 3.700699 1.090837 1.791918 12 H 2.467113 3.046757 3.703170 1.090838 1.791816 13 C 3.438331 2.711129 2.708764 2.498145 2.710456 14 H 3.701534 2.464309 3.043282 2.712214 3.048855 15 H 4.257233 3.701762 3.701320 2.710206 2.464217 16 H 3.702222 3.050660 2.464465 3.438883 3.701676 17 N 2.141745 2.141395 2.141487 1.529658 2.142060 11 12 13 14 15 11 H 0.000000 12 H 1.791730 0.000000 13 C 2.712122 3.438804 0.000000 14 H 2.468200 3.703754 1.090845 0.000000 15 H 3.048119 3.701573 1.090852 1.791986 0.000000 16 H 3.703934 4.257434 1.090864 1.791711 1.791915 17 N 2.142062 2.141926 1.529631 2.141875 2.142107 16 17 16 H 0.000000 17 N 2.142002 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.185318 -1.492292 0.280469 2 1 0 0.677310 -2.028770 -0.117080 3 1 0 -0.258570 -1.635404 1.359421 4 1 0 -1.100472 -1.825413 -0.210938 5 6 0 0.106956 0.225651 -1.508798 6 1 0 -0.810490 -0.132362 -1.977923 7 1 0 0.235870 1.293555 -1.690041 8 1 0 0.967974 -0.330939 -1.881224 9 6 0 -1.200071 0.774646 0.547491 10 1 0 -1.260378 0.604415 1.623255 11 1 0 -1.052716 1.834831 0.337205 12 1 0 -2.101606 0.410248 0.053146 13 6 0 1.278450 0.491985 0.680767 14 1 0 1.396117 1.555432 0.468215 15 1 0 1.184544 0.326196 1.754850 16 1 0 2.122333 -0.071736 0.280686 17 7 0 -0.000003 0.000000 0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186278 4.5183392 4.5170725 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1334838398 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016402535 A.U. after 11 cycles Convg = 0.2759D-08 -V/T = 2.0101 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 0.000032300 -0.000073363 0.000005582 2 1 -0.000018842 0.000033508 -0.000035872 3 1 -0.000006175 0.000066480 0.000031690 4 1 -0.000004265 -0.000014838 0.000012579 5 6 -0.000034593 0.000028844 0.000009069 6 1 0.000005953 -0.000020329 0.000017527 7 1 -0.000039434 0.000016353 -0.000065446 8 1 -0.000085753 -0.000025682 -0.000013530 9 6 0.000010189 -0.000033402 -0.000029273 10 1 0.000059756 -0.000034009 0.000000840 11 1 -0.000010583 0.000056906 0.000002240 12 1 -0.000053282 -0.000021339 0.000035449 13 6 -0.000010581 -0.000042706 0.000061461 14 1 0.000000885 0.000056321 -0.000003946 15 1 0.000026372 0.000023817 -0.000015845 16 1 -0.000001376 0.000007992 0.000004977 17 7 0.000129429 -0.000024553 -0.000017502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129429 RMS 0.000038381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153833 RMS 0.000033986 Search for a local minimum. Step number 5 out of a maximum of 92 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= -1.12D-05 DEPred=-8.44D-07 R= 1.33D+01 SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5916D-02 Trust test= 1.33D+01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00230 0.00244 0.00451 0.04732 Eigenvalues --- 0.04735 0.04985 0.05781 0.05895 0.05896 Eigenvalues --- 0.05898 0.05899 0.05901 0.05914 0.06105 Eigenvalues --- 0.13662 0.14387 0.15006 0.15868 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17104 0.20598 0.27379 Eigenvalues --- 0.28518 0.29626 0.33154 0.36820 0.37218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.38756 0.39106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.06583003D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43431 0.36085 0.16828 0.03656 Iteration 1 RMS(Cart)= 0.00153502 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06143 0.00002 0.00012 -0.00009 0.00003 2.06146 R2 2.06144 -0.00001 0.00013 -0.00012 0.00001 2.06144 R3 2.06141 0.00002 0.00015 -0.00012 0.00003 2.06144 R4 2.89064 -0.00001 0.00005 -0.00005 0.00000 2.89064 R5 2.06141 0.00003 0.00016 -0.00013 0.00003 2.06145 R6 2.06135 0.00003 0.00024 -0.00021 0.00003 2.06138 R7 2.06131 0.00005 0.00019 -0.00013 0.00006 2.06137 R8 2.89023 0.00015 0.00038 -0.00019 0.00019 2.89042 R9 2.06135 0.00006 0.00018 -0.00011 0.00007 2.06142 R10 2.06138 0.00006 0.00015 -0.00008 0.00007 2.06145 R11 2.06138 0.00005 0.00016 -0.00009 0.00007 2.06145 R12 2.89063 -0.00001 0.00005 -0.00004 0.00001 2.89065 R13 2.06140 0.00005 0.00018 -0.00012 0.00006 2.06146 R14 2.06141 0.00002 0.00017 -0.00014 0.00003 2.06144 R15 2.06143 0.00000 0.00021 -0.00021 0.00000 2.06143 R16 2.89058 -0.00001 0.00018 -0.00021 -0.00003 2.89056 A1 1.92734 0.00006 0.00010 0.00003 0.00012 1.92746 A2 1.92736 0.00002 0.00025 -0.00016 0.00009 1.92746 A3 1.89356 -0.00005 -0.00021 0.00011 -0.00010 1.89346 A4 1.92747 0.00002 0.00010 -0.00008 0.00002 1.92749 A5 1.89378 -0.00010 -0.00026 0.00003 -0.00023 1.89355 A6 1.89335 0.00003 -0.00001 0.00009 0.00008 1.89343 A7 1.92756 0.00001 -0.00008 0.00016 0.00008 1.92764 A8 1.92791 -0.00004 -0.00013 0.00002 -0.00011 1.92780 A9 1.89341 -0.00005 -0.00012 0.00000 -0.00012 1.89329 A10 1.92786 -0.00007 -0.00012 -0.00005 -0.00016 1.92770 A11 1.89297 0.00004 0.00019 -0.00012 0.00008 1.89304 A12 1.89311 0.00011 0.00026 -0.00002 0.00025 1.89336 A13 1.92757 0.00001 0.00008 -0.00003 0.00005 1.92762 A14 1.92741 0.00002 0.00007 -0.00004 0.00003 1.92744 A15 1.89362 -0.00003 -0.00009 0.00004 -0.00005 1.89356 A16 1.92724 0.00000 0.00026 -0.00030 -0.00005 1.92720 A17 1.89360 0.00002 -0.00012 0.00015 0.00003 1.89363 A18 1.89342 -0.00002 -0.00022 0.00021 -0.00001 1.89340 A19 1.92763 -0.00003 -0.00003 -0.00003 -0.00005 1.92757 A20 1.92717 -0.00001 0.00009 -0.00013 -0.00003 1.92714 A21 1.89337 0.00002 0.00011 -0.00008 0.00003 1.89340 A22 1.92749 -0.00001 -0.00008 0.00008 0.00001 1.92749 A23 1.89368 0.00004 -0.00018 0.00032 0.00014 1.89382 A24 1.89352 -0.00001 0.00008 -0.00017 -0.00009 1.89344 A25 1.91051 0.00001 0.00014 -0.00009 0.00005 1.91056 A26 1.91072 -0.00002 -0.00001 -0.00008 -0.00010 1.91063 A27 1.91079 0.00001 -0.00015 0.00017 0.00003 1.91082 A28 1.91048 0.00001 -0.00005 0.00009 0.00004 1.91051 A29 1.91038 -0.00001 0.00020 -0.00020 -0.00001 1.91038 A30 1.91091 0.00000 -0.00013 0.00011 -0.00001 1.91090 D1 1.04604 0.00001 0.00033 0.00106 0.00139 1.04743 D2 3.14022 0.00002 0.00034 0.00107 0.00141 -3.14156 D3 -1.04808 0.00001 0.00009 0.00126 0.00135 -1.04673 D4 3.14049 0.00001 0.00018 0.00117 0.00135 -3.14134 D5 -1.04851 0.00001 0.00019 0.00118 0.00137 -1.04714 D6 1.04638 0.00000 -0.00006 0.00137 0.00131 1.04769 D7 -1.04820 0.00000 0.00015 0.00114 0.00129 -1.04691 D8 1.04599 0.00000 0.00016 0.00114 0.00131 1.04729 D9 3.14087 -0.00001 -0.00009 0.00133 0.00125 -3.14107 D10 1.04488 0.00000 0.00271 0.00017 0.00287 1.04776 D11 -1.04945 0.00002 0.00267 0.00027 0.00294 -1.04651 D12 3.13924 0.00002 0.00274 0.00020 0.00294 -3.14100 D13 3.13905 0.00001 0.00265 0.00029 0.00294 -3.14120 D14 1.04471 0.00002 0.00261 0.00039 0.00301 1.04772 D15 -1.04978 0.00002 0.00268 0.00032 0.00300 -1.04677 D16 -1.04979 0.00001 0.00278 0.00016 0.00293 -1.04685 D17 3.13906 0.00003 0.00274 0.00026 0.00300 -3.14113 D18 1.04458 0.00003 0.00281 0.00019 0.00299 1.04757 D19 1.04923 -0.00002 -0.00142 -0.00135 -0.00277 1.04646 D20 -3.13974 -0.00001 -0.00129 -0.00146 -0.00275 3.14069 D21 -1.04558 -0.00002 -0.00116 -0.00158 -0.00274 -1.04832 D22 -3.13928 -0.00002 -0.00144 -0.00129 -0.00273 3.14117 D23 -1.04508 -0.00001 -0.00131 -0.00139 -0.00270 -1.04778 D24 1.04909 -0.00001 -0.00118 -0.00151 -0.00269 1.04639 D25 -1.04513 -0.00002 -0.00133 -0.00144 -0.00277 -1.04790 D26 1.04908 -0.00001 -0.00119 -0.00155 -0.00274 1.04633 D27 -3.13994 -0.00001 -0.00106 -0.00167 -0.00274 3.14051 D28 3.13870 0.00001 0.00093 -0.00045 0.00047 3.13918 D29 1.04451 0.00000 0.00072 -0.00032 0.00040 1.04491 D30 -1.04971 -0.00001 0.00075 -0.00038 0.00036 -1.04935 D31 -1.04985 0.00001 0.00086 -0.00035 0.00051 -1.04934 D32 3.13915 0.00000 0.00065 -0.00022 0.00043 3.13958 D33 1.04493 -0.00001 0.00067 -0.00028 0.00040 1.04532 D34 1.04471 0.00002 0.00070 -0.00016 0.00054 1.04525 D35 -1.04948 0.00000 0.00050 -0.00003 0.00047 -1.04902 D36 3.13948 -0.00001 0.00052 -0.00009 0.00043 3.13992 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005191 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-4.224617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212743 -0.897718 -0.000305 2 1 0 -0.159604 -1.395984 -0.896467 3 1 0 1.303455 -0.879280 -0.000098 4 1 0 -0.159962 -1.396417 0.895455 5 6 0 -1.826425 0.544731 0.000047 6 1 0 -2.172170 0.027800 0.896284 7 1 0 -2.171772 1.579456 -0.000164 8 1 0 -2.172318 0.027332 -0.895814 9 6 0 0.212979 1.265247 1.249179 10 1 0 1.303676 1.255078 1.233576 11 1 0 -0.158788 2.290692 1.233102 12 1 0 -0.160257 0.738826 2.128714 13 6 0 0.212646 1.265882 -1.248947 14 1 0 -0.161729 2.290392 -1.233544 15 1 0 1.303360 1.258526 -1.232314 16 1 0 -0.158458 0.738304 -2.128675 17 7 0 -0.296880 0.544555 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090880 0.000000 3 H 1.090868 1.791927 0.000000 4 H 1.090869 1.791922 1.791936 0.000000 5 C 2.497772 2.710795 3.438598 2.710518 0.000000 6 H 2.710768 3.048203 3.702197 2.465233 1.090871 7 H 3.438358 3.702084 4.257063 3.702071 1.090834 8 H 2.710382 2.465126 3.702060 3.047176 1.090830 9 C 2.497925 3.438716 2.710872 2.710841 2.497728 10 H 2.710559 3.702216 2.465245 3.047456 3.438564 11 H 3.438791 4.257540 3.702385 3.702536 2.711054 12 H 2.711111 3.702585 3.048370 2.465804 2.710168 13 C 2.498054 2.710783 2.711311 3.438769 2.497570 14 H 3.438772 3.701756 3.703373 4.257370 2.709297 15 H 2.712321 3.049506 2.467503 3.703706 3.438572 16 H 2.710041 2.464453 3.047065 3.701675 2.711281 17 N 1.529663 2.141995 2.142049 2.141964 1.529545 6 7 8 9 10 6 H 0.000000 7 H 1.791998 0.000000 8 H 1.792099 1.792003 0.000000 9 C 2.710119 2.710466 3.438469 0.000000 10 H 3.701551 3.702172 4.257252 1.090856 0.000000 11 H 3.047594 2.465544 3.702618 1.090874 1.792009 12 H 2.464190 3.047126 3.701673 1.090873 1.791895 13 C 3.438344 2.709840 2.710491 2.498126 2.711712 14 H 3.700995 2.463114 3.045976 2.712055 3.050568 15 H 4.257338 3.701045 3.702622 2.710496 2.465893 16 H 3.702733 3.048201 2.465981 3.438828 3.702651 17 N 2.141757 2.141551 2.141779 1.529664 2.142055 11 12 13 14 15 11 H 0.000000 12 H 1.791761 0.000000 13 C 2.710860 3.438813 0.000000 14 H 2.466647 3.702990 1.090877 0.000000 15 H 3.046559 3.702536 1.090866 1.791992 0.000000 16 H 3.702898 4.257389 1.090862 1.791717 1.791928 17 N 2.142119 2.141950 1.529616 2.141909 2.142207 16 17 16 H 0.000000 17 N 2.141924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.567836 -1.409424 0.176219 2 1 0 0.166522 -2.126809 -0.192693 3 1 0 -0.761784 -1.574268 1.236975 4 1 0 -1.493473 -1.483406 -0.396246 5 6 0 0.280212 0.255183 -1.481722 6 1 0 -0.656808 0.160135 -2.032137 7 1 0 0.684259 1.262800 -1.588374 8 1 0 1.003147 -0.484073 -1.829251 9 6 0 -1.013376 1.025507 0.511234 10 1 0 -1.202093 0.828717 1.567466 11 1 0 -0.592847 2.023308 0.378740 12 1 0 -1.933011 0.920328 -0.066012 13 6 0 1.300993 0.128706 0.794210 14 1 0 1.692531 1.137392 0.655416 15 1 0 1.083338 -0.053923 1.847425 16 1 0 2.010252 -0.609898 0.418184 17 7 0 0.000001 -0.000019 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184785 4.5180016 4.5171330 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1300340452 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016410526 A.U. after 10 cycles Convg = 0.2636D-08 -V/T = 2.0101 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 0.000043281 -0.000025509 0.000004801 2 1 0.000011333 -0.000019364 0.000041586 3 1 -0.000005111 0.000024937 -0.000021949 4 1 -0.000031934 0.000028958 -0.000013661 5 6 -0.000011851 0.000031960 0.000015277 6 1 0.000013753 -0.000010813 -0.000006884 7 1 -0.000076812 -0.000006114 -0.000001612 8 1 -0.000053227 0.000012293 0.000011406 9 6 -0.000004671 -0.000008117 0.000062797 10 1 0.000005373 0.000030876 -0.000048195 11 1 -0.000003868 0.000005661 -0.000017583 12 1 0.000008130 -0.000058125 -0.000027326 13 6 -0.000028050 0.000017843 0.000045382 14 1 0.000053875 0.000039693 -0.000012541 15 1 0.000029090 0.000027128 -0.000036713 16 1 0.000011384 -0.000015213 -0.000030741 17 7 0.000039305 -0.000076092 0.000035954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076812 RMS 0.000031717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128141 RMS 0.000034019 Search for a local minimum. Step number 6 out of a maximum of 92 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= -7.99D-06 DEPred=-4.22D-07 R= 1.89D+01 SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4853D-01 3.8470D-02 Trust test= 1.89D+01 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00236 0.00271 0.00714 0.04625 Eigenvalues --- 0.04734 0.05171 0.05745 0.05896 0.05896 Eigenvalues --- 0.05897 0.05899 0.05902 0.06027 0.06620 Eigenvalues --- 0.12645 0.14384 0.14808 0.15826 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16932 0.19142 0.21735 0.28507 Eigenvalues --- 0.28977 0.32593 0.35354 0.36001 0.37195 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37568 0.38006 0.43728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.69229737D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31897 0.27868 0.31001 0.07542 0.01693 Iteration 1 RMS(Cart)= 0.00063869 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06146 -0.00003 0.00003 -0.00005 -0.00001 2.06145 R2 2.06144 -0.00001 0.00005 -0.00005 0.00000 2.06144 R3 2.06144 -0.00001 0.00005 -0.00005 0.00000 2.06144 R4 2.89064 0.00000 0.00003 -0.00004 0.00000 2.89064 R5 2.06145 -0.00001 0.00006 -0.00007 -0.00001 2.06144 R6 2.06138 0.00002 0.00012 -0.00012 0.00000 2.06138 R7 2.06137 0.00000 0.00006 -0.00006 0.00000 2.06137 R8 2.89042 0.00013 0.00015 -0.00004 0.00010 2.89052 R9 2.06142 0.00000 0.00005 -0.00005 0.00001 2.06143 R10 2.06145 0.00001 0.00003 -0.00001 0.00002 2.06147 R11 2.06145 0.00000 0.00003 -0.00001 0.00002 2.06147 R12 2.89065 -0.00004 0.00002 -0.00004 -0.00003 2.89062 R13 2.06146 0.00002 0.00005 -0.00003 0.00002 2.06148 R14 2.06144 0.00003 0.00008 -0.00006 0.00002 2.06146 R15 2.06143 0.00003 0.00012 -0.00012 0.00000 2.06143 R16 2.89056 0.00008 0.00015 -0.00011 0.00004 2.89059 A1 1.92746 -0.00001 -0.00002 0.00005 0.00003 1.92750 A2 1.92746 -0.00001 0.00009 -0.00016 -0.00007 1.92739 A3 1.89346 0.00006 -0.00006 0.00020 0.00014 1.89360 A4 1.92749 0.00004 0.00004 0.00004 0.00008 1.92758 A5 1.89355 -0.00003 -0.00003 0.00000 -0.00003 1.89352 A6 1.89343 -0.00007 -0.00002 -0.00014 -0.00016 1.89327 A7 1.92764 -0.00003 -0.00014 0.00017 0.00002 1.92766 A8 1.92780 -0.00002 -0.00004 -0.00002 -0.00006 1.92774 A9 1.89329 -0.00004 0.00002 -0.00014 -0.00012 1.89316 A10 1.92770 -0.00007 0.00002 -0.00015 -0.00012 1.92757 A11 1.89304 0.00010 0.00012 0.00003 0.00016 1.89320 A12 1.89336 0.00007 0.00003 0.00011 0.00013 1.89349 A13 1.92762 0.00001 0.00000 -0.00001 -0.00001 1.92761 A14 1.92744 0.00004 0.00001 0.00007 0.00009 1.92752 A15 1.89356 -0.00003 -0.00002 -0.00006 -0.00007 1.89349 A16 1.92720 0.00005 0.00020 -0.00015 0.00005 1.92725 A17 1.89363 -0.00001 -0.00005 0.00002 -0.00003 1.89360 A18 1.89340 -0.00006 -0.00016 0.00013 -0.00003 1.89337 A19 1.92757 -0.00006 -0.00002 -0.00012 -0.00013 1.92744 A20 1.92714 -0.00001 0.00006 -0.00003 0.00004 1.92717 A21 1.89340 0.00006 0.00006 0.00006 0.00012 1.89352 A22 1.92749 -0.00003 -0.00008 0.00002 -0.00006 1.92743 A23 1.89382 0.00004 -0.00020 0.00033 0.00013 1.89394 A24 1.89344 0.00001 0.00018 -0.00025 -0.00008 1.89336 A25 1.91056 0.00000 0.00007 -0.00007 0.00000 1.91057 A26 1.91063 -0.00002 0.00004 -0.00020 -0.00016 1.91047 A27 1.91082 0.00001 -0.00011 0.00020 0.00009 1.91091 A28 1.91051 0.00000 -0.00005 0.00002 -0.00003 1.91048 A29 1.91038 0.00003 0.00015 -0.00005 0.00010 1.91048 A30 1.91090 -0.00001 -0.00010 0.00010 0.00000 1.91089 D1 1.04743 0.00001 -0.00064 0.00071 0.00006 1.04749 D2 -3.14156 -0.00001 -0.00063 0.00056 -0.00007 3.14156 D3 -1.04673 -0.00003 -0.00081 0.00069 -0.00012 -1.04685 D4 -3.14134 0.00002 -0.00072 0.00089 0.00017 -3.14118 D5 -1.04714 0.00000 -0.00071 0.00074 0.00003 -1.04711 D6 1.04769 -0.00002 -0.00088 0.00087 -0.00002 1.04767 D7 -1.04691 0.00002 -0.00070 0.00086 0.00016 -1.04675 D8 1.04729 0.00000 -0.00069 0.00072 0.00002 1.04731 D9 -3.14107 -0.00002 -0.00087 0.00084 -0.00003 -3.14109 D10 1.04776 -0.00003 -0.00019 0.00002 -0.00017 1.04758 D11 -1.04651 0.00000 -0.00025 0.00029 0.00004 -1.04647 D12 -3.14100 0.00000 -0.00019 0.00019 0.00000 -3.14100 D13 -3.14120 -0.00003 -0.00028 0.00016 -0.00013 -3.14132 D14 1.04772 0.00000 -0.00034 0.00043 0.00009 1.04780 D15 -1.04677 0.00000 -0.00028 0.00033 0.00005 -1.04673 D16 -1.04685 -0.00001 -0.00017 0.00006 -0.00011 -1.04696 D17 -3.14113 0.00002 -0.00023 0.00034 0.00011 -3.14102 D18 1.04757 0.00002 -0.00017 0.00023 0.00007 1.04764 D19 1.04646 0.00002 0.00115 0.00037 0.00152 1.04798 D20 3.14069 0.00001 0.00123 0.00017 0.00140 -3.14109 D21 -1.04832 0.00003 0.00133 0.00018 0.00151 -1.04681 D22 3.14117 0.00001 0.00111 0.00034 0.00145 -3.14056 D23 -1.04778 -0.00001 0.00119 0.00014 0.00133 -1.04644 D24 1.04639 0.00002 0.00129 0.00015 0.00144 1.04783 D25 -1.04790 0.00002 0.00123 0.00024 0.00147 -1.04642 D26 1.04633 0.00001 0.00132 0.00004 0.00136 1.04769 D27 3.14051 0.00003 0.00141 0.00005 0.00147 -3.14121 D28 3.13918 0.00004 0.00019 0.00083 0.00102 3.14019 D29 1.04491 0.00001 0.00007 0.00082 0.00090 1.04580 D30 -1.04935 0.00001 0.00010 0.00077 0.00087 -1.04847 D31 -1.04934 0.00002 0.00009 0.00091 0.00100 -1.04834 D32 3.13958 0.00000 -0.00003 0.00091 0.00088 3.14046 D33 1.04532 -0.00001 0.00000 0.00086 0.00086 1.04618 D34 1.04525 0.00001 -0.00002 0.00098 0.00095 1.04620 D35 -1.04902 -0.00002 -0.00014 0.00097 0.00083 -1.04819 D36 3.13992 -0.00002 -0.00011 0.00092 0.00081 3.14072 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.006861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212710 -0.897703 -0.000131 2 1 0 -0.159497 -1.396219 -0.896204 3 1 0 1.303422 -0.879251 0.000269 4 1 0 -0.160235 -1.396148 0.895668 5 6 0 -1.826485 0.544785 -0.000069 6 1 0 -2.172133 0.027835 0.896192 7 1 0 -2.171974 1.579462 -0.000331 8 1 0 -2.172508 0.027361 -0.895868 9 6 0 0.212908 1.265201 1.249145 10 1 0 1.303609 1.256246 1.232802 11 1 0 -0.159999 2.290253 1.233760 12 1 0 -0.159246 0.737899 2.128623 13 6 0 0.212839 1.265886 -1.248981 14 1 0 -0.160649 2.290726 -1.233263 15 1 0 1.303565 1.257732 -1.232799 16 1 0 -0.158945 0.738779 -2.128705 17 7 0 -0.296886 0.544578 -0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090873 0.000000 3 H 1.090868 1.791941 0.000000 4 H 1.090868 1.791872 1.791987 0.000000 5 C 2.497817 2.710979 3.438633 2.710342 0.000000 6 H 2.710626 3.048166 3.702022 2.464845 1.090868 7 H 3.438468 3.702341 4.257188 3.701913 1.090834 8 H 2.710600 2.465521 3.702309 3.047166 1.090833 9 C 2.497767 3.438657 2.710643 2.710527 2.497731 10 H 2.711029 3.702556 2.465661 3.048228 3.438552 11 H 3.438671 4.257561 3.702547 3.701872 2.710382 12 H 2.710192 3.701897 3.047042 2.464616 2.710777 13 C 2.498148 2.711068 2.711385 3.438769 2.497721 14 H 3.438908 3.702320 3.703222 4.257392 2.709997 15 H 2.712072 3.049148 2.467215 3.703534 3.438769 16 H 2.710540 2.465213 3.047797 3.701993 2.710981 17 N 1.529661 2.142091 2.142026 2.141847 1.529599 6 7 8 9 10 6 H 0.000000 7 H 1.792009 0.000000 8 H 1.792060 1.791928 0.000000 9 C 2.709995 2.710648 3.438537 0.000000 10 H 3.701768 3.701995 4.257321 1.090860 0.000000 11 H 3.046502 2.465005 3.702187 1.090884 1.792015 12 H 2.464710 3.048237 3.702112 1.090884 1.791961 13 C 3.438405 2.710127 2.710814 2.498127 2.710927 14 H 3.701529 2.464030 3.047004 2.711752 3.048881 15 H 4.257432 3.701602 3.702758 2.711020 2.465601 16 H 3.702481 3.047788 2.465855 3.438788 3.702238 17 N 2.141712 2.141714 2.141927 1.529649 2.141992 11 12 13 14 15 11 H 0.000000 12 H 1.791811 0.000000 13 C 2.711520 3.438813 0.000000 14 H 2.467023 3.703182 1.090888 0.000000 15 H 3.048283 3.702594 1.090877 1.791926 0.000000 16 H 3.703139 4.257328 1.090861 1.791747 1.791897 17 N 2.142091 2.141920 1.529636 2.142023 2.142325 16 17 16 H 0.000000 17 N 2.141882 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.796331 -1.301322 0.110998 2 1 0 -0.234266 -2.094308 -0.384240 3 1 0 -0.933044 -1.534278 1.167896 4 1 0 -1.762096 -1.158109 -0.375602 5 6 0 0.204460 0.348392 -1.475177 6 1 0 -0.774690 0.470424 -1.940329 7 1 0 0.773346 1.277191 -1.535347 8 1 0 0.753245 -0.465950 -1.950148 9 6 0 -0.769369 1.128613 0.688517 10 1 0 -0.905645 0.864392 1.738085 11 1 0 -0.188785 2.047846 0.599283 12 1 0 -1.735896 1.239407 0.194980 13 6 0 1.361188 -0.175686 0.675621 14 1 0 1.915219 0.759751 0.585933 15 1 0 1.197578 -0.422265 1.725594 16 1 0 1.894816 -0.983723 0.173332 17 7 0 0.000075 -0.000052 0.000115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184982 4.5176198 4.5172281 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1281866346 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016405566 A.U. after 10 cycles Convg = 0.2156D-08 -V/T = 2.0101 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 -0.000006490 0.000036911 -0.000015503 2 1 -0.000012522 0.000008275 0.000024299 3 1 0.000002947 -0.000052201 0.000020256 4 1 0.000004695 -0.000039581 0.000030949 5 6 -0.000016624 -0.000039134 0.000047097 6 1 -0.000010837 -0.000012077 -0.000022732 7 1 0.000006207 0.000043440 -0.000015187 8 1 -0.000012997 -0.000004914 -0.000034216 9 6 -0.000031658 -0.000009883 0.000043013 10 1 0.000004577 0.000020448 0.000012653 11 1 0.000037705 0.000019136 -0.000022688 12 1 0.000001636 0.000016408 -0.000003426 13 6 0.000035075 0.000069317 -0.000035029 14 1 -0.000001209 -0.000036472 0.000034633 15 1 -0.000014627 -0.000050439 0.000031053 16 1 0.000011438 -0.000017626 -0.000027038 17 7 0.000002685 0.000048392 -0.000068132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069317 RMS 0.000029470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064448 RMS 0.000022598 Search for a local minimum. Step number 7 out of a maximum of 92 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= 4.96D-06 DEPred=-2.01D-07 R=-2.47D+01 Trust test=-2.47D+01 RLast= 5.15D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00231 0.00411 0.00656 0.04311 Eigenvalues --- 0.04735 0.05084 0.05581 0.05891 0.05897 Eigenvalues --- 0.05898 0.05899 0.05988 0.05995 0.06574 Eigenvalues --- 0.12757 0.14612 0.15175 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17152 0.18283 0.19844 0.26404 0.28513 Eigenvalues --- 0.29682 0.35199 0.35929 0.36840 0.37169 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37518 0.37729 0.40467 0.56454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.75095013D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.45681 0.16584 0.19366 0.14354 0.04014 Iteration 1 RMS(Cart)= 0.00079066 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06145 -0.00002 0.00002 -0.00006 -0.00004 2.06141 R2 2.06144 0.00001 0.00002 -0.00002 0.00000 2.06144 R3 2.06144 0.00003 0.00002 0.00002 0.00004 2.06149 R4 2.89064 0.00004 0.00008 -0.00008 0.00001 2.89065 R5 2.06144 0.00000 0.00003 -0.00004 -0.00002 2.06142 R6 2.06138 0.00003 0.00005 -0.00004 0.00002 2.06139 R7 2.06137 0.00003 0.00002 0.00003 0.00005 2.06142 R8 2.89052 0.00003 0.00007 0.00004 0.00011 2.89063 R9 2.06143 0.00001 0.00001 0.00001 0.00002 2.06145 R10 2.06147 0.00000 0.00000 0.00004 0.00004 2.06151 R11 2.06147 -0.00001 0.00000 0.00002 0.00002 2.06149 R12 2.89062 0.00005 0.00009 -0.00008 0.00001 2.89062 R13 2.06148 -0.00002 0.00001 -0.00002 -0.00001 2.06147 R14 2.06146 -0.00002 0.00002 -0.00005 -0.00003 2.06143 R15 2.06143 0.00003 0.00006 -0.00006 0.00000 2.06142 R16 2.89059 -0.00001 0.00012 -0.00022 -0.00010 2.89049 A1 1.92750 -0.00001 -0.00008 0.00016 0.00008 1.92758 A2 1.92739 -0.00001 0.00003 -0.00016 -0.00014 1.92725 A3 1.89360 -0.00003 -0.00005 0.00007 0.00001 1.89361 A4 1.92758 -0.00005 -0.00007 0.00004 -0.00003 1.92755 A5 1.89352 0.00006 0.00006 0.00007 0.00013 1.89365 A6 1.89327 0.00004 0.00012 -0.00017 -0.00005 1.89322 A7 1.92766 0.00001 -0.00013 0.00036 0.00023 1.92789 A8 1.92774 -0.00001 -0.00002 -0.00007 -0.00009 1.92765 A9 1.89316 0.00001 0.00012 -0.00028 -0.00016 1.89300 A10 1.92757 0.00000 0.00005 -0.00022 -0.00017 1.92740 A11 1.89320 -0.00002 0.00001 0.00003 0.00004 1.89324 A12 1.89349 0.00000 -0.00003 0.00019 0.00015 1.89365 A13 1.92761 -0.00003 -0.00004 -0.00011 -0.00016 1.92746 A14 1.92752 -0.00001 -0.00009 0.00023 0.00014 1.92767 A15 1.89349 0.00002 0.00008 -0.00017 -0.00009 1.89340 A16 1.92725 0.00001 0.00003 0.00006 0.00008 1.92733 A17 1.89360 0.00000 0.00004 -0.00012 -0.00008 1.89352 A18 1.89337 0.00002 -0.00001 0.00010 0.00009 1.89347 A19 1.92744 0.00005 0.00002 0.00001 0.00004 1.92748 A20 1.92717 0.00002 -0.00003 0.00020 0.00016 1.92734 A21 1.89352 -0.00006 0.00001 -0.00013 -0.00012 1.89340 A22 1.92743 0.00001 -0.00005 0.00007 0.00002 1.92745 A23 1.89394 -0.00006 -0.00013 0.00012 -0.00001 1.89393 A24 1.89336 0.00003 0.00018 -0.00027 -0.00010 1.89326 A25 1.91057 -0.00003 0.00003 -0.00015 -0.00013 1.91044 A26 1.91047 0.00002 0.00011 -0.00028 -0.00017 1.91030 A27 1.91091 0.00002 -0.00010 0.00032 0.00022 1.91113 A28 1.91048 0.00001 -0.00001 0.00005 0.00004 1.91052 A29 1.91048 0.00002 0.00002 0.00011 0.00012 1.91060 A30 1.91089 -0.00003 -0.00004 -0.00004 -0.00009 1.91081 D1 1.04749 -0.00001 -0.00043 0.00015 -0.00028 1.04721 D2 3.14156 0.00000 -0.00036 -0.00006 -0.00042 3.14114 D3 -1.04685 -0.00002 -0.00041 -0.00008 -0.00049 -1.04734 D4 -3.14118 0.00000 -0.00052 0.00042 -0.00010 -3.14128 D5 -1.04711 0.00001 -0.00045 0.00021 -0.00024 -1.04735 D6 1.04767 -0.00001 -0.00050 0.00019 -0.00031 1.04736 D7 -1.04675 0.00000 -0.00050 0.00041 -0.00009 -1.04685 D8 1.04731 0.00001 -0.00043 0.00020 -0.00023 1.04709 D9 -3.14109 -0.00001 -0.00048 0.00018 -0.00030 -3.14139 D10 1.04758 -0.00001 -0.00014 -0.00095 -0.00108 1.04650 D11 -1.04647 -0.00002 -0.00029 -0.00054 -0.00082 -1.04730 D12 -3.14100 0.00000 -0.00024 -0.00058 -0.00082 3.14137 D13 -3.14132 0.00000 -0.00021 -0.00067 -0.00087 3.14099 D14 1.04780 -0.00001 -0.00036 -0.00025 -0.00061 1.04719 D15 -1.04673 0.00001 -0.00031 -0.00030 -0.00061 -1.04733 D16 -1.04696 -0.00001 -0.00016 -0.00080 -0.00097 -1.04793 D17 -3.14102 -0.00002 -0.00031 -0.00039 -0.00071 3.14146 D18 1.04764 0.00000 -0.00026 -0.00043 -0.00070 1.04694 D19 1.04798 0.00001 -0.00015 -0.00032 -0.00046 1.04752 D20 -3.14109 0.00000 -0.00005 -0.00065 -0.00070 3.14140 D21 -1.04681 0.00001 -0.00006 -0.00052 -0.00058 -1.04739 D22 -3.14056 -0.00001 -0.00013 -0.00062 -0.00075 -3.14131 D23 -1.04644 -0.00003 -0.00003 -0.00095 -0.00098 -1.04742 D24 1.04783 -0.00002 -0.00004 -0.00082 -0.00086 1.04697 D25 -1.04642 0.00001 -0.00008 -0.00055 -0.00064 -1.04706 D26 1.04769 -0.00001 0.00002 -0.00089 -0.00087 1.04682 D27 -3.14121 0.00000 0.00000 -0.00075 -0.00075 3.14122 D28 3.14019 0.00000 -0.00049 0.00243 0.00194 -3.14105 D29 1.04580 0.00002 -0.00047 0.00236 0.00188 1.04769 D30 -1.04847 0.00001 -0.00045 0.00226 0.00182 -1.04665 D31 -1.04834 -0.00001 -0.00053 0.00244 0.00191 -1.04643 D32 3.14046 0.00001 -0.00051 0.00237 0.00186 -3.14087 D33 1.04618 0.00000 -0.00048 0.00227 0.00179 1.04797 D34 1.04620 -0.00001 -0.00056 0.00243 0.00187 1.04808 D35 -1.04819 0.00001 -0.00054 0.00236 0.00182 -1.04637 D36 3.14072 0.00000 -0.00051 0.00226 0.00175 -3.14071 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-1.061227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212890 -0.897604 0.000087 2 1 0 -0.159474 -1.396459 -0.895707 3 1 0 1.303604 -0.879171 0.000390 4 1 0 -0.159967 -1.395814 0.896082 5 6 0 -1.826528 0.544464 -0.000213 6 1 0 -2.171895 0.026646 0.895644 7 1 0 -2.172311 1.579051 0.000182 8 1 0 -2.172585 0.027628 -0.896371 9 6 0 0.212791 1.265326 1.249029 10 1 0 1.303504 1.255939 1.232939 11 1 0 -0.159561 2.290593 1.233095 12 1 0 -0.159920 0.738501 2.128570 13 6 0 0.212854 1.266038 -1.248982 14 1 0 -0.159286 2.291343 -1.232182 15 1 0 1.303567 1.256410 -1.233624 16 1 0 -0.160317 0.739910 -2.128701 17 7 0 -0.296871 0.544622 -0.000237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090853 0.000000 3 H 1.090869 1.791975 0.000000 4 H 1.090891 1.791789 1.791989 0.000000 5 C 2.497756 2.710749 3.438672 2.710249 0.000000 6 H 2.709882 3.046967 3.701497 2.463990 1.090859 7 H 3.438459 3.702403 4.257328 3.701620 1.090842 8 H 2.711122 2.465895 3.702750 3.047902 1.090859 9 C 2.497622 3.438542 2.710689 2.710200 2.497814 10 H 2.710555 3.702250 2.465334 3.047461 3.438599 11 H 3.438550 4.257482 3.702407 3.701781 2.710867 12 H 2.710399 3.701933 3.047608 2.464615 2.710526 13 C 2.498303 2.711516 2.711565 3.438859 2.497834 14 H 3.438951 3.703120 3.702896 4.257304 2.710910 15 H 2.711345 3.048342 2.466474 3.702955 3.438847 16 H 2.711544 2.466646 3.049182 3.702786 2.710151 17 N 1.529663 2.142088 2.142127 2.141827 1.529657 6 7 8 9 10 6 H 0.000000 7 H 1.792152 0.000000 8 H 1.792015 1.791848 0.000000 9 C 2.710339 2.710490 3.438700 0.000000 10 H 3.701800 3.702078 4.257453 1.090872 0.000000 11 H 3.047756 2.465265 3.702419 1.090905 1.791945 12 H 2.464729 3.047339 3.702219 1.090894 1.792067 13 C 3.438392 2.710609 2.710778 2.498011 2.711005 14 H 3.702309 2.465432 3.048041 2.710638 3.047726 15 H 4.257339 3.702446 3.702334 2.711722 2.466563 16 H 3.701601 3.047035 2.464793 3.438652 3.702658 17 N 2.141638 2.141803 2.142112 1.529651 2.141937 11 12 13 14 15 11 H 0.000000 12 H 1.791888 0.000000 13 C 2.710925 3.438766 0.000000 14 H 2.465277 3.702157 1.090881 0.000000 15 H 3.048768 3.703292 1.090863 1.791934 0.000000 16 H 3.702201 4.257270 1.090859 1.791840 1.791896 17 N 2.142050 2.141999 1.529584 2.141881 2.142263 16 17 16 H 0.000000 17 N 2.141762 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.016090 -0.382320 1.077600 2 1 0 -0.670336 -1.290817 1.572622 3 1 0 -1.087066 0.438020 1.793142 4 1 0 -1.980635 -0.553806 0.597718 5 6 0 0.116792 -1.136689 -1.016748 6 1 0 -0.863035 -1.298153 -1.468236 7 1 0 0.843834 -0.847358 -1.776770 8 1 0 0.448621 -2.035278 -0.494829 9 6 0 -0.464337 1.273063 -0.709407 10 1 0 -0.542169 2.071975 0.029296 11 1 0 0.270365 1.531015 -1.473441 12 1 0 -1.436243 1.079813 -1.165590 13 6 0 1.363548 0.245950 0.648509 14 1 0 2.074313 0.517544 -0.133201 15 1 0 1.262547 1.057671 1.370237 16 1 0 1.679126 -0.670930 1.148222 17 7 0 0.000172 0.000041 0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186276 4.5175530 4.5171543 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1279932099 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016418652 A.U. after 11 cycles Convg = 0.1404D-08 -V/T = 2.0101 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 0.000049585 -0.000093926 -0.000019802 2 1 -0.000037232 0.000017104 -0.000014012 3 1 -0.000019055 0.000047647 0.000000228 4 1 0.000039220 -0.000001221 -0.000007431 5 6 -0.000002779 0.000002273 0.000046129 6 1 -0.000057079 0.000026486 -0.000032921 7 1 -0.000039255 0.000001718 0.000004739 8 1 0.000022908 -0.000027938 -0.000014241 9 6 -0.000029640 0.000025403 -0.000023538 10 1 0.000006656 0.000020168 0.000046184 11 1 0.000012967 -0.000003662 -0.000011106 12 1 0.000044768 0.000001192 -0.000015030 13 6 -0.000081232 -0.000090709 0.000035502 14 1 0.000049328 0.000021604 -0.000010015 15 1 0.000007193 0.000004807 0.000022980 16 1 0.000005509 0.000020591 -0.000040042 17 7 0.000028139 0.000028464 0.000032376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093926 RMS 0.000034194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102989 RMS 0.000031283 Search for a local minimum. Step number 8 out of a maximum of 92 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= -1.31D-05 DEPred=-1.06D-07 R= 1.23D+02 SS= 1.41D+00 RLast= 6.56D-03 DXNew= 4.2426D-01 1.9685D-02 Trust test= 1.23D+02 RLast= 6.56D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00297 0.00431 0.00671 0.04641 Eigenvalues --- 0.04959 0.05270 0.05544 0.05877 0.05897 Eigenvalues --- 0.05898 0.05954 0.05972 0.06314 0.07060 Eigenvalues --- 0.13831 0.14526 0.15639 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16872 Eigenvalues --- 0.17435 0.19725 0.26015 0.27566 0.28577 Eigenvalues --- 0.31682 0.34943 0.36348 0.36810 0.37060 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37636 0.39229 0.52982 0.90499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03237042D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78844 -0.17359 -0.21588 0.19311 0.40792 Iteration 1 RMS(Cart)= 0.00334314 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06141 0.00002 -0.00001 -0.00007 -0.00008 2.06133 R2 2.06144 -0.00002 -0.00001 -0.00003 -0.00004 2.06141 R3 2.06149 -0.00002 -0.00001 0.00008 0.00007 2.06155 R4 2.89065 0.00004 0.00003 -0.00006 -0.00003 2.89061 R5 2.06142 -0.00002 0.00001 -0.00014 -0.00012 2.06130 R6 2.06139 0.00002 0.00006 -0.00011 -0.00005 2.06135 R7 2.06142 0.00002 0.00000 0.00012 0.00013 2.06155 R8 2.89063 0.00008 0.00012 0.00020 0.00033 2.89096 R9 2.06145 0.00001 0.00000 0.00006 0.00006 2.06151 R10 2.06151 -0.00001 -0.00003 0.00016 0.00013 2.06164 R11 2.06149 -0.00003 -0.00004 0.00010 0.00006 2.06155 R12 2.89062 0.00003 0.00001 -0.00008 -0.00006 2.89056 R13 2.06147 0.00000 0.00000 0.00000 -0.00001 2.06146 R14 2.06143 0.00001 0.00003 -0.00010 -0.00007 2.06136 R15 2.06142 0.00002 0.00007 -0.00018 -0.00010 2.06132 R16 2.89049 -0.00003 0.00018 -0.00075 -0.00057 2.88992 A1 1.92758 0.00005 -0.00004 0.00054 0.00049 1.92807 A2 1.92725 0.00001 0.00011 -0.00051 -0.00041 1.92684 A3 1.89361 -0.00005 -0.00009 0.00021 0.00012 1.89373 A4 1.92755 0.00001 -0.00003 0.00015 0.00013 1.92767 A5 1.89365 -0.00007 -0.00008 0.00006 -0.00002 1.89363 A6 1.89322 0.00005 0.00013 -0.00045 -0.00032 1.89290 A7 1.92789 -0.00006 -0.00026 0.00106 0.00081 1.92870 A8 1.92765 -0.00002 -0.00006 -0.00025 -0.00031 1.92734 A9 1.89300 0.00010 0.00013 -0.00046 -0.00033 1.89267 A10 1.92740 0.00000 0.00008 -0.00076 -0.00068 1.92672 A11 1.89324 0.00004 0.00014 0.00015 0.00028 1.89353 A12 1.89365 -0.00007 -0.00002 0.00026 0.00024 1.89388 A13 1.92746 -0.00003 -0.00001 -0.00040 -0.00041 1.92705 A14 1.92767 -0.00004 -0.00008 0.00047 0.00038 1.92805 A15 1.89340 0.00007 0.00006 -0.00024 -0.00018 1.89322 A16 1.92733 0.00001 0.00014 0.00002 0.00016 1.92750 A17 1.89352 -0.00001 0.00007 -0.00044 -0.00036 1.89316 A18 1.89347 0.00001 -0.00018 0.00059 0.00040 1.89387 A19 1.92748 -0.00003 -0.00004 -0.00022 -0.00026 1.92722 A20 1.92734 -0.00003 -0.00005 0.00057 0.00053 1.92786 A21 1.89340 0.00005 0.00006 -0.00012 -0.00006 1.89334 A22 1.92745 -0.00001 -0.00010 0.00023 0.00013 1.92758 A23 1.89393 -0.00005 -0.00020 0.00036 0.00016 1.89409 A24 1.89326 0.00007 0.00033 -0.00084 -0.00051 1.89275 A25 1.91044 0.00001 0.00012 -0.00041 -0.00029 1.91015 A26 1.91030 0.00003 0.00009 -0.00063 -0.00054 1.90976 A27 1.91113 -0.00004 -0.00017 0.00066 0.00049 1.91161 A28 1.91052 0.00000 -0.00001 0.00032 0.00030 1.91082 A29 1.91060 0.00001 0.00011 0.00010 0.00021 1.91081 A30 1.91081 -0.00001 -0.00013 -0.00004 -0.00017 1.91064 D1 1.04721 -0.00002 -0.00037 -0.00220 -0.00257 1.04464 D2 3.14114 0.00001 -0.00026 -0.00245 -0.00271 3.13843 D3 -1.04734 -0.00001 -0.00047 -0.00248 -0.00295 -1.05028 D4 -3.14128 -0.00002 -0.00052 -0.00140 -0.00192 3.13998 D5 -1.04735 0.00001 -0.00041 -0.00165 -0.00206 -1.04941 D6 1.04736 -0.00002 -0.00062 -0.00167 -0.00230 1.04506 D7 -1.04685 -0.00003 -0.00052 -0.00144 -0.00197 -1.04881 D8 1.04709 0.00000 -0.00041 -0.00169 -0.00210 1.04498 D9 -3.14139 -0.00002 -0.00062 -0.00172 -0.00234 3.13945 D10 1.04650 0.00002 0.00009 -0.00132 -0.00123 1.04527 D11 -1.04730 -0.00002 -0.00009 -0.00049 -0.00057 -1.04787 D12 3.14137 -0.00002 0.00001 -0.00070 -0.00069 3.14068 D13 3.14099 0.00004 -0.00007 -0.00022 -0.00029 3.14070 D14 1.04719 0.00000 -0.00024 0.00061 0.00037 1.04756 D15 -1.04733 0.00000 -0.00014 0.00040 0.00026 -1.04707 D16 -1.04793 0.00003 0.00009 -0.00089 -0.00080 -1.04873 D17 3.14146 -0.00001 -0.00008 -0.00006 -0.00015 3.14131 D18 1.04694 -0.00001 0.00002 -0.00028 -0.00026 1.04668 D19 1.04752 -0.00003 0.00090 -0.00099 -0.00009 1.04743 D20 3.14140 0.00001 0.00109 -0.00169 -0.00060 3.14081 D21 -1.04739 0.00002 0.00114 -0.00139 -0.00025 -1.04764 D22 -3.14131 -0.00003 0.00096 -0.00186 -0.00090 3.14098 D23 -1.04742 0.00001 0.00116 -0.00256 -0.00140 -1.04883 D24 1.04697 0.00002 0.00120 -0.00226 -0.00106 1.04591 D25 -1.04706 -0.00002 0.00107 -0.00175 -0.00068 -1.04774 D26 1.04682 0.00002 0.00127 -0.00245 -0.00118 1.04564 D27 3.14122 0.00003 0.00131 -0.00215 -0.00084 3.14038 D28 -3.14105 0.00003 -0.00083 0.01007 0.00924 -3.13181 D29 1.04769 0.00003 -0.00093 0.01011 0.00917 1.05686 D30 -1.04665 0.00003 -0.00091 0.00968 0.00877 -1.03788 D31 -1.04643 -0.00001 -0.00096 0.00995 0.00899 -1.03744 D32 -3.14087 0.00000 -0.00107 0.00998 0.00892 -3.13196 D33 1.04797 0.00000 -0.00104 0.00956 0.00852 1.05649 D34 1.04808 -0.00001 -0.00101 0.00994 0.00894 1.05701 D35 -1.04637 0.00000 -0.00111 0.00998 0.00887 -1.03750 D36 -3.14071 0.00000 -0.00108 0.00955 0.00847 -3.13225 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013580 0.001800 NO RMS Displacement 0.003343 0.001200 NO Predicted change in Energy=-2.225262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213627 -0.897185 0.000727 2 1 0 -0.160215 -1.397510 -0.893581 3 1 0 1.304312 -0.878186 -0.000518 4 1 0 -0.157864 -1.394290 0.897945 5 6 0 -1.826681 0.543394 -0.001099 6 1 0 -2.171638 0.024600 0.894272 7 1 0 -2.173573 1.577584 -0.001042 8 1 0 -2.172226 0.026586 -0.897551 9 6 0 0.212151 1.265558 1.248950 10 1 0 1.302899 1.256241 1.233155 11 1 0 -0.159880 2.291001 1.232074 12 1 0 -0.161157 0.739319 2.128627 13 6 0 0.213017 1.266478 -1.248639 14 1 0 -0.152100 2.294215 -1.227199 15 1 0 1.303655 1.249708 -1.237410 16 1 0 -0.166981 0.745140 -2.128219 17 7 0 -0.296851 0.544768 -0.000492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090811 0.000000 3 H 1.090851 1.792233 0.000000 4 H 1.090925 1.791530 1.792081 0.000000 5 C 2.497624 2.709380 3.438605 2.710691 0.000000 6 H 2.708801 3.043787 3.701067 2.463443 1.090795 7 H 3.438489 3.701542 4.257521 3.701795 1.090817 8 H 2.711559 2.465005 3.702647 3.049647 1.090925 9 C 2.497103 3.438172 2.711019 2.708303 2.498195 10 H 2.709730 3.702175 2.465305 3.044915 3.438866 11 H 3.438060 4.257173 3.702282 3.700408 2.711655 12 H 2.710455 3.701321 3.049127 2.463103 2.710736 13 C 2.498470 2.713338 2.710778 3.438758 2.497913 14 H 3.438981 3.706778 3.700001 4.256916 2.715311 15 H 2.707451 3.044487 2.461267 3.699527 3.438945 16 H 2.715604 2.472919 3.054014 3.706064 2.705539 17 N 1.529646 2.142130 2.142083 2.141600 1.529830 6 7 8 9 10 6 H 0.000000 7 H 1.792582 0.000000 8 H 1.791825 1.791458 0.000000 9 C 2.710761 2.711368 3.439153 0.000000 10 H 3.701917 3.703020 4.257752 1.090902 0.000000 11 H 3.049239 2.466678 3.703028 1.090974 1.791773 12 H 2.465053 3.047621 3.702720 1.090925 1.792356 13 C 3.438155 2.710921 2.711084 2.497589 2.710580 14 H 3.705445 2.470501 3.054786 2.705942 3.041011 15 H 4.257067 3.705026 3.700443 2.715441 2.470573 16 H 3.697740 3.040436 2.460055 3.438000 3.704133 17 N 2.141496 2.142146 2.142488 1.529617 2.141794 11 12 13 14 15 11 H 0.000000 12 H 1.792073 0.000000 13 C 2.709730 3.438579 0.000000 14 H 2.459287 3.698560 1.090877 0.000000 15 H 3.053617 3.706261 1.090825 1.791737 0.000000 16 H 3.698825 4.256853 1.090804 1.792119 1.791898 17 N 2.141801 2.142291 1.529281 2.141571 2.142084 16 17 16 H 0.000000 17 N 2.141082 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.100606 0.290689 1.021564 2 1 0 -1.105855 -0.510012 1.762319 3 1 0 -0.887225 1.248955 1.497116 4 1 0 -2.056449 0.329900 0.497212 5 6 0 -0.276746 -1.342496 -0.679050 6 1 0 -1.244751 -1.283243 -1.178337 7 1 0 0.515885 -1.533724 -1.403654 8 1 0 -0.289374 -2.121179 0.084895 9 6 0 0.023341 1.109319 -1.052589 10 1 0 0.221061 2.057743 -0.551126 11 1 0 0.813211 0.887167 -1.771602 12 1 0 -0.947588 1.135551 -1.549304 13 6 0 1.353800 -0.057387 0.709974 14 1 0 2.126419 -0.255311 -0.034270 15 1 0 1.530950 0.902759 1.196426 16 1 0 1.322221 -0.858900 1.449184 17 7 0 0.000394 -0.000064 0.000251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5192836 4.5188286 4.5160829 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1336830899 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016401024 A.U. after 10 cycles Convg = 0.4347D-08 -V/T = 2.0101 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 -0.000063639 -0.000108535 -0.000033001 2 1 0.000054367 0.000063452 -0.000086287 3 1 -0.000003899 -0.000006507 0.000006455 4 1 0.000041261 0.000015245 -0.000000638 5 6 0.000107914 -0.000020903 -0.000024364 6 1 -0.000107701 0.000071228 0.000059843 7 1 -0.000016044 0.000040119 0.000102898 8 1 0.000085829 -0.000028371 -0.000030993 9 6 -0.000039027 0.000217032 -0.000053324 10 1 -0.000004462 -0.000017746 0.000059156 11 1 -0.000009767 -0.000054333 0.000055872 12 1 0.000056439 0.000007894 -0.000007797 13 6 0.000001239 0.000017721 -0.000024759 14 1 -0.000070319 -0.000034930 -0.000105863 15 1 0.000032360 -0.000028409 0.000057959 16 1 0.000050347 0.000010223 -0.000081285 17 7 -0.000114898 -0.000143180 0.000106130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217032 RMS 0.000067214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156095 RMS 0.000057303 Search for a local minimum. Step number 9 out of a maximum of 92 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 9 DE= 1.76D-05 DEPred=-2.23D-07 R=-7.92D+01 Trust test=-7.92D+01 RLast= 2.78D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00345 0.00498 0.00592 0.04697 Eigenvalues --- 0.05014 0.05441 0.05610 0.05830 0.05899 Eigenvalues --- 0.05924 0.05970 0.05985 0.06325 0.06778 Eigenvalues --- 0.11833 0.14490 0.14839 0.15681 0.15934 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16408 Eigenvalues --- 0.17474 0.19374 0.22098 0.26821 0.28508 Eigenvalues --- 0.28920 0.35020 0.36043 0.36973 0.37108 Eigenvalues --- 0.37207 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37302 0.37504 0.40092 0.48649 0.80333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.21919114D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10150 -0.09744 0.66373 0.24790 0.08431 Iteration 1 RMS(Cart)= 0.00382286 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06133 0.00003 0.00011 0.00002 0.00013 2.06146 R2 2.06141 -0.00001 0.00003 0.00005 0.00008 2.06149 R3 2.06155 -0.00002 -0.00010 0.00008 -0.00002 2.06153 R4 2.89061 0.00004 0.00003 0.00018 0.00020 2.89081 R5 2.06130 0.00005 0.00012 0.00006 0.00019 2.06149 R6 2.06135 0.00005 0.00002 0.00014 0.00016 2.06151 R7 2.06155 0.00001 -0.00017 0.00010 -0.00006 2.06149 R8 2.89096 -0.00007 -0.00045 0.00033 -0.00012 2.89084 R9 2.06151 0.00000 -0.00008 0.00007 -0.00001 2.06150 R10 2.06164 -0.00005 -0.00017 0.00005 -0.00012 2.06152 R11 2.06155 -0.00003 -0.00008 0.00004 -0.00004 2.06151 R12 2.89056 0.00012 0.00006 0.00020 0.00026 2.89082 R13 2.06146 -0.00001 0.00001 0.00004 0.00005 2.06151 R14 2.06136 0.00003 0.00008 0.00006 0.00014 2.06150 R15 2.06132 0.00004 0.00010 0.00012 0.00022 2.06154 R16 2.88992 0.00011 0.00060 0.00022 0.00082 2.89074 A1 1.92807 0.00000 -0.00054 -0.00006 -0.00061 1.92746 A2 1.92684 0.00006 0.00052 0.00002 0.00054 1.92738 A3 1.89373 -0.00009 -0.00016 -0.00009 -0.00024 1.89349 A4 1.92767 -0.00002 -0.00011 -0.00008 -0.00020 1.92748 A5 1.89363 0.00001 -0.00008 0.00010 0.00002 1.89365 A6 1.89290 0.00004 0.00039 0.00011 0.00050 1.89340 A7 1.92870 -0.00011 -0.00097 -0.00012 -0.00108 1.92761 A8 1.92734 0.00002 0.00040 -0.00015 0.00025 1.92759 A9 1.89267 0.00016 0.00051 0.00006 0.00057 1.89324 A10 1.92672 0.00008 0.00084 -0.00013 0.00071 1.92742 A11 1.89353 -0.00001 -0.00036 0.00017 -0.00019 1.89334 A12 1.89388 -0.00014 -0.00043 0.00018 -0.00025 1.89363 A13 1.92705 -0.00001 0.00052 -0.00015 0.00037 1.92742 A14 1.92805 -0.00006 -0.00052 -0.00004 -0.00055 1.92749 A15 1.89322 0.00004 0.00028 0.00003 0.00031 1.89353 A16 1.92750 -0.00003 -0.00025 0.00013 -0.00011 1.92739 A17 1.89316 0.00006 0.00041 0.00001 0.00043 1.89359 A18 1.89387 0.00001 -0.00045 0.00001 -0.00044 1.89343 A19 1.92722 0.00004 0.00024 0.00001 0.00026 1.92748 A20 1.92786 -0.00009 -0.00064 0.00004 -0.00061 1.92725 A21 1.89334 0.00008 0.00013 0.00008 0.00021 1.89355 A22 1.92758 -0.00002 -0.00011 -0.00014 -0.00026 1.92732 A23 1.89409 -0.00012 -0.00018 -0.00019 -0.00038 1.89371 A24 1.89275 0.00011 0.00059 0.00021 0.00080 1.89355 A25 1.91015 0.00004 0.00038 0.00002 0.00041 1.91056 A26 1.90976 0.00009 0.00072 0.00004 0.00075 1.91051 A27 1.91161 -0.00012 -0.00069 -0.00007 -0.00076 1.91085 A28 1.91082 -0.00008 -0.00030 -0.00004 -0.00034 1.91048 A29 1.91081 0.00004 -0.00034 0.00020 -0.00014 1.91067 A30 1.91064 0.00002 0.00024 -0.00015 0.00009 1.91073 D1 1.04464 0.00006 0.00245 0.00006 0.00251 1.04715 D2 3.13843 0.00004 0.00275 0.00005 0.00280 3.14123 D3 -1.05028 0.00005 0.00306 -0.00015 0.00291 -1.04738 D4 3.13998 0.00000 0.00166 -0.00001 0.00165 -3.14155 D5 -1.04941 -0.00001 0.00196 -0.00002 0.00194 -1.04746 D6 1.04506 0.00000 0.00227 -0.00022 0.00205 1.04711 D7 -1.04881 0.00001 0.00170 0.00002 0.00172 -1.04709 D8 1.04498 -0.00001 0.00200 0.00001 0.00201 1.04699 D9 3.13945 0.00000 0.00230 -0.00019 0.00211 3.14157 D10 1.04527 0.00009 0.00200 -0.00005 0.00196 1.04722 D11 -1.04787 0.00000 0.00107 -0.00008 0.00099 -1.04688 D12 3.14068 -0.00001 0.00118 0.00000 0.00118 -3.14132 D13 3.14070 0.00004 0.00092 -0.00005 0.00087 3.14157 D14 1.04756 -0.00005 0.00000 -0.00009 -0.00009 1.04747 D15 -1.04707 -0.00005 0.00010 0.00000 0.00010 -1.04697 D16 -1.04873 0.00005 0.00147 -0.00001 0.00147 -1.04726 D17 3.14131 -0.00004 0.00055 -0.00004 0.00051 -3.14137 D18 1.04668 -0.00005 0.00065 0.00004 0.00070 1.04738 D19 1.04743 -0.00006 0.00027 -0.00020 0.00007 1.04749 D20 3.14081 0.00000 0.00099 -0.00018 0.00082 -3.14156 D21 -1.04764 0.00001 0.00053 -0.00005 0.00049 -1.04715 D22 3.14098 -0.00002 0.00130 -0.00035 0.00095 -3.14126 D23 -1.04883 0.00004 0.00202 -0.00033 0.00170 -1.04713 D24 1.04591 0.00006 0.00156 -0.00020 0.00136 1.04727 D25 -1.04774 -0.00002 0.00099 -0.00018 0.00081 -1.04693 D26 1.04564 0.00004 0.00171 -0.00015 0.00156 1.04720 D27 3.14038 0.00006 0.00125 -0.00002 0.00123 -3.14158 D28 -3.13181 -0.00006 -0.01062 0.00014 -0.01047 3.14090 D29 1.05686 -0.00006 -0.01045 0.00004 -0.01042 1.04645 D30 -1.03788 0.00000 -0.01001 0.00005 -0.00996 -1.04784 D31 -1.03744 -0.00003 -0.01035 0.00009 -0.01026 -1.04770 D32 -3.13196 -0.00004 -0.01019 -0.00001 -0.01020 3.14103 D33 1.05649 0.00002 -0.00975 0.00000 -0.00975 1.04674 D34 1.05701 -0.00006 -0.01026 -0.00007 -0.01033 1.04669 D35 -1.03750 -0.00006 -0.01009 -0.00018 -0.01027 -1.04777 D36 -3.13225 0.00000 -0.00966 -0.00016 -0.00982 3.14112 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.015096 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-1.735987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212826 -0.897747 -0.000151 2 1 0 -0.159716 -1.396315 -0.896063 3 1 0 1.303562 -0.879330 -0.000178 4 1 0 -0.159700 -1.396246 0.895848 5 6 0 -1.826710 0.544608 -0.000028 6 1 0 -2.172354 0.027313 0.896066 7 1 0 -2.172483 1.579264 0.000005 8 1 0 -2.172876 0.027399 -0.895968 9 6 0 0.212856 1.265376 1.249147 10 1 0 1.303597 1.256138 1.233045 11 1 0 -0.159601 2.290614 1.233343 12 1 0 -0.159602 0.738416 2.128727 13 6 0 0.212948 1.265955 -1.248987 14 1 0 -0.160006 2.291003 -1.232986 15 1 0 1.303690 1.257182 -1.232749 16 1 0 -0.158992 0.739222 -2.128940 17 7 0 -0.296944 0.544570 -0.000130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090879 0.000000 3 H 1.090891 1.791944 0.000000 4 H 1.090913 1.791911 1.791982 0.000000 5 C 2.498019 2.710891 3.438925 2.710800 0.000000 6 H 2.710724 3.047812 3.702330 2.465217 1.090894 7 H 3.438791 3.702464 4.257649 3.702363 1.090904 8 H 2.711081 2.465720 3.702731 3.047991 1.090891 9 C 2.497968 3.438799 2.711129 2.710693 2.497955 10 H 2.711046 3.702687 2.465982 3.047964 3.438832 11 H 3.438874 4.257678 3.702833 3.702276 2.710904 12 H 2.710692 3.702219 3.047981 2.465111 2.710795 13 C 2.498239 2.711294 2.711312 3.438968 2.498088 14 H 3.439042 3.702679 3.703088 4.257669 2.710717 15 H 2.711641 3.048928 2.466560 3.703122 3.439006 16 H 2.711026 2.465868 3.048016 3.702643 2.711351 17 N 1.529753 2.142093 2.142221 2.142051 1.529767 6 7 8 9 10 6 H 0.000000 7 H 1.792059 0.000000 8 H 1.792035 1.791941 0.000000 9 C 2.710478 2.710853 3.438870 0.000000 10 H 3.702134 3.702422 4.257741 1.090898 0.000000 11 H 3.047534 2.465530 3.702619 1.090911 1.791950 12 H 2.465013 3.047978 3.702377 1.090904 1.791991 13 C 3.438772 2.710798 2.711236 2.498134 2.711106 14 H 3.702256 2.465138 3.047808 2.711443 3.048670 15 H 4.257618 3.702323 3.703012 2.711050 2.465794 16 H 3.702851 3.048315 2.466301 3.438980 3.702609 17 N 2.141935 2.142017 2.142222 1.529755 2.142144 11 12 13 14 15 11 H 0.000000 12 H 1.791935 0.000000 13 C 2.711214 3.438901 0.000000 14 H 2.466330 3.702923 1.090905 0.000000 15 H 3.048083 3.702682 1.090898 1.791979 0.000000 16 H 3.702940 4.257667 1.090919 1.791859 1.791893 17 N 2.142193 2.142072 1.529715 2.142128 2.142240 16 17 16 H 0.000000 17 N 2.142137 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.873027 1.256180 -0.000994 2 1 0 -0.508326 1.931585 0.774144 3 1 0 -0.800163 1.727590 -0.982068 4 1 0 -1.903102 0.961527 0.204469 5 6 0 -0.085969 -0.679578 1.367756 6 1 0 -1.126359 -0.948924 1.555079 7 1 0 0.541480 -1.571814 1.350634 8 1 0 0.268582 0.020866 2.125197 9 6 0 -0.492989 -0.964289 -1.080315 10 1 0 -0.424903 -0.464434 -2.047563 11 1 0 0.139398 -1.853083 -1.065573 12 1 0 -1.528075 -1.229707 -0.860718 13 6 0 1.451922 0.387656 -0.286436 14 1 0 2.059405 -0.518441 -0.281301 15 1 0 1.495124 0.869673 -1.264113 16 1 0 1.786624 1.074795 0.491972 17 7 0 0.000100 0.000078 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175028 4.5169708 4.5168870 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1141320508 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016396897 A.U. after 12 cycles Convg = 0.1085D-08 -V/T = 2.0101 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 0.000007878 0.000001276 -0.000013063 2 1 -0.000032462 0.000004504 0.000006015 3 1 -0.000037175 0.000048052 -0.000015724 4 1 -0.000008933 0.000031112 -0.000028744 5 6 0.000121359 0.000066946 -0.000026486 6 1 -0.000073334 0.000002734 -0.000009029 7 1 -0.000074571 -0.000043327 0.000036168 8 1 0.000037964 -0.000021123 0.000023374 9 6 -0.000026812 0.000010326 -0.000033346 10 1 -0.000015122 0.000000873 0.000005997 11 1 0.000028834 -0.000003267 -0.000012326 12 1 0.000005939 0.000001664 -0.000009549 13 6 -0.000065989 0.000029601 -0.000060260 14 1 0.000062389 -0.000005446 0.000031211 15 1 -0.000005050 -0.000020321 0.000014545 16 1 0.000016132 0.000012101 0.000043418 17 7 0.000058953 -0.000115705 0.000047798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121359 RMS 0.000040315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131371 RMS 0.000033141 Search for a local minimum. Step number 10 out of a maximum of 92 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 9 10 DE= 4.13D-06 DEPred=-1.74D-06 R=-2.38D+00 Trust test=-2.38D+00 RLast= 3.17D-02 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00233 0.00507 0.00562 0.01694 Eigenvalues --- 0.04705 0.05191 0.05536 0.05726 0.05831 Eigenvalues --- 0.05908 0.05972 0.06077 0.06171 0.06907 Eigenvalues --- 0.07900 0.11832 0.14893 0.15160 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16325 0.16537 Eigenvalues --- 0.17456 0.19610 0.22604 0.26133 0.28247 Eigenvalues --- 0.31852 0.33831 0.34550 0.36381 0.37130 Eigenvalues --- 0.37199 0.37229 0.37230 0.37230 0.37240 Eigenvalues --- 0.37291 0.37853 0.43108 0.51540 0.70609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.60647725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10391 0.31022 -0.63026 -0.33706 0.55319 Iteration 1 RMS(Cart)= 0.00128445 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06146 0.00000 0.00000 0.00004 0.00003 2.06150 R2 2.06149 -0.00003 -0.00001 0.00009 0.00008 2.06157 R3 2.06153 -0.00003 0.00002 0.00017 0.00019 2.06172 R4 2.89081 -0.00010 0.00001 0.00027 0.00028 2.89110 R5 2.06149 0.00002 -0.00002 0.00021 0.00018 2.06168 R6 2.06151 -0.00002 -0.00001 0.00035 0.00034 2.06185 R7 2.06149 -0.00002 0.00003 0.00025 0.00029 2.06177 R8 2.89084 -0.00001 0.00004 0.00076 0.00080 2.89164 R9 2.06150 -0.00002 0.00001 0.00017 0.00018 2.06168 R10 2.06152 -0.00001 0.00002 0.00011 0.00013 2.06165 R11 2.06151 -0.00001 0.00001 0.00010 0.00011 2.06162 R12 2.89082 -0.00004 0.00002 0.00050 0.00051 2.89133 R13 2.06151 -0.00003 -0.00001 0.00007 0.00006 2.06157 R14 2.06150 -0.00001 -0.00002 0.00014 0.00012 2.06162 R15 2.06154 -0.00004 -0.00002 0.00026 0.00024 2.06178 R16 2.89074 -0.00001 -0.00015 0.00059 0.00044 2.89118 A1 1.92746 0.00004 0.00011 -0.00012 -0.00002 1.92745 A2 1.92738 0.00001 -0.00004 0.00009 0.00005 1.92743 A3 1.89349 -0.00001 -0.00006 -0.00024 -0.00030 1.89319 A4 1.92748 0.00004 -0.00001 -0.00006 -0.00007 1.92741 A5 1.89365 -0.00007 -0.00002 0.00021 0.00019 1.89384 A6 1.89340 -0.00002 0.00002 0.00013 0.00014 1.89354 A7 1.92761 -0.00009 0.00016 -0.00055 -0.00039 1.92722 A8 1.92759 -0.00003 -0.00005 -0.00051 -0.00056 1.92703 A9 1.89324 0.00009 0.00002 0.00039 0.00041 1.89365 A10 1.92742 -0.00001 -0.00010 -0.00027 -0.00037 1.92705 A11 1.89334 0.00013 0.00000 0.00084 0.00084 1.89418 A12 1.89363 -0.00009 -0.00004 0.00016 0.00012 1.89375 A13 1.92742 -0.00001 -0.00009 -0.00044 -0.00053 1.92689 A14 1.92749 0.00000 0.00002 -0.00009 -0.00007 1.92742 A15 1.89353 0.00001 0.00002 0.00001 0.00003 1.89356 A16 1.92739 0.00001 0.00001 0.00039 0.00040 1.92778 A17 1.89359 0.00000 -0.00007 0.00007 0.00000 1.89359 A18 1.89343 0.00000 0.00012 0.00007 0.00019 1.89362 A19 1.92748 0.00000 -0.00002 0.00010 0.00008 1.92756 A20 1.92725 0.00002 0.00010 0.00025 0.00035 1.92761 A21 1.89355 0.00001 -0.00004 0.00032 0.00028 1.89383 A22 1.92732 0.00001 0.00006 -0.00043 -0.00037 1.92695 A23 1.89371 -0.00004 -0.00004 -0.00072 -0.00077 1.89295 A24 1.89355 -0.00001 -0.00006 0.00049 0.00042 1.89397 A25 1.91056 -0.00004 -0.00005 -0.00009 -0.00015 1.91041 A26 1.91051 0.00004 -0.00002 0.00030 0.00029 1.91079 A27 1.91085 0.00000 0.00002 -0.00028 -0.00026 1.91059 A28 1.91048 0.00002 0.00010 -0.00007 0.00003 1.91051 A29 1.91067 0.00003 -0.00001 0.00063 0.00062 1.91129 A30 1.91073 -0.00004 -0.00004 -0.00049 -0.00053 1.91020 D1 1.04715 -0.00002 -0.00078 0.00036 -0.00042 1.04673 D2 3.14123 0.00001 -0.00070 0.00040 -0.00030 3.14094 D3 -1.04738 -0.00002 -0.00075 -0.00018 -0.00093 -1.04831 D4 -3.14155 -0.00001 -0.00069 0.00020 -0.00050 3.14114 D5 -1.04746 0.00001 -0.00062 0.00024 -0.00038 -1.04784 D6 1.04711 -0.00002 -0.00066 -0.00035 -0.00101 1.04610 D7 -1.04709 -0.00001 -0.00070 0.00032 -0.00039 -1.04748 D8 1.04699 0.00001 -0.00063 0.00036 -0.00027 1.04673 D9 3.14157 -0.00002 -0.00067 -0.00023 -0.00090 3.14067 D10 1.04722 0.00000 0.00003 -0.00141 -0.00139 1.04584 D11 -1.04688 -0.00004 0.00002 -0.00169 -0.00166 -1.04854 D12 -3.14132 -0.00002 0.00001 -0.00143 -0.00141 3.14045 D13 3.14157 0.00002 0.00023 -0.00137 -0.00114 3.14044 D14 1.04747 -0.00002 0.00023 -0.00164 -0.00142 1.04606 D15 -1.04697 0.00000 0.00022 -0.00138 -0.00116 -1.04814 D16 -1.04726 0.00003 0.00009 -0.00112 -0.00103 -1.04829 D17 -3.14137 0.00000 0.00008 -0.00139 -0.00130 3.14052 D18 1.04738 0.00002 0.00008 -0.00113 -0.00105 1.04632 D19 1.04749 0.00000 -0.00077 -0.00045 -0.00122 1.04628 D20 -3.14156 -0.00001 -0.00079 -0.00041 -0.00120 3.14042 D21 -1.04715 0.00001 -0.00077 0.00002 -0.00075 -1.04790 D22 -3.14126 -0.00001 -0.00091 -0.00093 -0.00184 3.14008 D23 -1.04713 -0.00002 -0.00093 -0.00090 -0.00183 -1.04896 D24 1.04727 0.00000 -0.00091 -0.00047 -0.00137 1.04590 D25 -1.04693 0.00000 -0.00088 -0.00038 -0.00126 -1.04819 D26 1.04720 -0.00001 -0.00089 -0.00035 -0.00124 1.04595 D27 -3.14158 0.00001 -0.00087 0.00008 -0.00079 3.14081 D28 3.14090 0.00001 0.00176 0.00083 0.00259 -3.13969 D29 1.04645 0.00005 0.00181 0.00073 0.00254 1.04899 D30 -1.04784 0.00003 0.00172 0.00073 0.00246 -1.04539 D31 -1.04770 -0.00001 0.00169 0.00072 0.00240 -1.04530 D32 3.14103 0.00003 0.00175 0.00061 0.00236 -3.13980 D33 1.04674 0.00001 0.00165 0.00061 0.00227 1.04900 D34 1.04669 -0.00002 0.00170 0.00006 0.00176 1.04844 D35 -1.04777 0.00002 0.00175 -0.00004 0.00171 -1.04606 D36 3.14112 0.00000 0.00166 -0.00004 0.00162 -3.14044 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004813 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-4.257977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213071 -0.897770 -0.000240 2 1 0 -0.159995 -1.396280 -0.895988 3 1 0 1.303849 -0.879301 -0.000947 4 1 0 -0.158834 -1.396431 0.896049 5 6 0 -1.827288 0.544009 0.000200 6 1 0 -2.173051 0.025355 0.895582 7 1 0 -2.174386 1.578410 0.001471 8 1 0 -2.173563 0.027542 -0.896310 9 6 0 0.212741 1.266025 1.249084 10 1 0 1.303580 1.256127 1.233443 11 1 0 -0.158580 2.291728 1.232121 12 1 0 -0.160342 0.740011 2.129037 13 6 0 0.213300 1.266075 -1.248991 14 1 0 -0.157459 2.291939 -1.232097 15 1 0 1.304084 1.254854 -1.232826 16 1 0 -0.159533 0.740566 -2.129455 17 7 0 -0.297098 0.544564 -0.000132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090897 0.000000 3 H 1.090934 1.791984 0.000000 4 H 1.091013 1.792037 1.792057 0.000000 5 C 2.498358 2.710671 3.439452 2.711381 0.000000 6 H 2.710763 3.046828 3.702836 2.465470 1.090992 7 H 3.439684 3.702969 4.258928 3.703025 1.091084 8 H 2.712041 2.466115 3.703570 3.049488 1.091042 9 C 2.498563 3.439205 2.712105 2.711341 2.498547 10 H 2.711172 3.702944 2.466530 3.047713 3.439525 11 H 3.439439 4.257964 3.703321 3.703439 2.712331 12 H 2.712119 3.703312 3.050059 2.466708 2.710917 13 C 2.498320 2.711474 2.711005 3.439276 2.499172 14 H 3.439333 3.703503 3.702420 4.258295 2.713328 15 H 2.709865 3.047212 2.464173 3.701561 3.439644 16 H 2.712293 2.467296 3.048935 3.704109 2.712097 17 N 1.529902 2.142015 2.142527 2.142362 1.530190 6 7 8 9 10 6 H 0.000000 7 H 1.792043 0.000000 8 H 1.791893 1.791982 0.000000 9 C 2.712236 2.711549 3.439621 0.000000 10 H 3.703500 3.703764 4.258613 1.090996 0.000000 11 H 3.050869 2.467143 3.703635 1.090979 1.791754 12 H 2.466402 3.047265 3.703160 1.090963 1.792075 13 C 3.439949 2.713347 2.712096 2.498075 2.711326 14 H 3.705001 2.469577 3.050397 2.710315 3.047364 15 H 4.258199 3.705122 3.703183 2.711279 2.466270 16 H 3.703597 3.049993 2.466853 3.439363 3.703456 17 N 2.142681 2.143140 2.142794 1.530026 2.142475 11 12 13 14 15 11 H 0.000000 12 H 1.792286 0.000000 13 C 2.710383 3.439103 0.000000 14 H 2.464218 3.702123 1.090938 0.000000 15 H 3.048026 3.702936 1.090962 1.792109 0.000000 16 H 3.702202 4.258492 1.091046 1.792209 1.791818 17 N 2.142480 2.142490 1.529946 2.142559 2.141923 16 17 16 H 0.000000 17 N 2.142745 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.217349 1.280033 -0.809221 2 1 0 -0.561090 2.063064 -0.131901 3 1 0 0.730077 1.563654 -1.269743 4 1 0 -0.968802 1.081866 -1.574960 5 6 0 -1.317420 -0.417508 0.657064 6 1 0 -2.055264 -0.592229 -0.127360 7 1 0 -1.145665 -1.330997 1.228468 8 1 0 -1.646100 0.387456 1.316137 9 6 0 0.482316 -1.115562 -0.929253 10 1 0 1.420289 -0.801312 -1.389390 11 1 0 0.633421 -2.018800 -0.336325 12 1 0 -0.278875 -1.283473 -1.692532 13 6 0 1.052463 0.252936 1.081349 14 1 0 1.196405 -0.668821 1.646849 15 1 0 1.982534 0.550795 0.595093 16 1 0 0.693149 1.049009 1.735216 17 7 0 -0.000020 0.000056 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168138 4.5154482 4.5142639 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.0798035190 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016389667 A.U. after 11 cycles Convg = 0.1433D-08 -V/T = 2.0102 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 -0.000121287 0.000026146 0.000056441 2 1 -0.000005422 -0.000007679 -0.000012607 3 1 -0.000012766 0.000020379 0.000015770 4 1 0.000054278 0.000042994 -0.000014753 5 6 0.000090397 -0.000015610 -0.000083036 6 1 0.000044293 0.000077452 -0.000030026 7 1 0.000140336 -0.000102452 0.000026535 8 1 0.000115029 0.000033254 0.000068998 9 6 0.000073563 -0.000007049 -0.000063085 10 1 -0.000083501 -0.000045089 -0.000039948 11 1 -0.000056655 -0.000089469 -0.000029163 12 1 -0.000005643 0.000009890 -0.000086704 13 6 -0.000005554 -0.000105659 0.000032277 14 1 -0.000015666 -0.000077989 0.000008108 15 1 -0.000052586 -0.000002411 0.000011719 16 1 -0.000016303 0.000051093 0.000057733 17 7 -0.000142513 0.000192198 0.000081743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192198 RMS 0.000067194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000390057 RMS 0.000072405 Search for a local minimum. Step number 11 out of a maximum of 92 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 9 10 11 DE= 7.23D-06 DEPred=-4.26D-07 R=-1.70D+01 Trust test=-1.70D+01 RLast= 9.20D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00278 0.00553 0.00594 0.01557 Eigenvalues --- 0.04716 0.05114 0.05523 0.05769 0.05883 Eigenvalues --- 0.05942 0.06020 0.06154 0.06340 0.06775 Eigenvalues --- 0.07632 0.13298 0.14540 0.15187 0.15549 Eigenvalues --- 0.15974 0.16000 0.16000 0.16361 0.16535 Eigenvalues --- 0.17611 0.19874 0.22542 0.25810 0.29546 Eigenvalues --- 0.33082 0.34246 0.36302 0.36808 0.37074 Eigenvalues --- 0.37181 0.37230 0.37230 0.37239 0.37262 Eigenvalues --- 0.37596 0.38896 0.41215 0.51423 0.61301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.16871405D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.25566 0.62279 0.16991 0.29441 -0.34276 Iteration 1 RMS(Cart)= 0.00084198 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06150 0.00002 -0.00006 0.00004 -0.00001 2.06148 R2 2.06157 -0.00001 -0.00007 0.00010 0.00003 2.06160 R3 2.06172 -0.00006 -0.00012 0.00016 0.00004 2.06175 R4 2.89110 -0.00011 -0.00023 -0.00028 -0.00051 2.89058 R5 2.06168 -0.00008 -0.00017 0.00013 -0.00005 2.06163 R6 2.06185 -0.00014 -0.00027 0.00031 0.00004 2.06189 R7 2.06177 -0.00011 -0.00018 0.00020 0.00002 2.06179 R8 2.89164 -0.00039 -0.00053 -0.00007 -0.00059 2.89105 R9 2.06168 -0.00008 -0.00013 0.00013 0.00001 2.06169 R10 2.06165 -0.00007 -0.00006 0.00006 0.00000 2.06165 R11 2.06162 -0.00007 -0.00007 0.00004 -0.00002 2.06160 R12 2.89133 -0.00026 -0.00041 -0.00030 -0.00071 2.89062 R13 2.06157 -0.00006 -0.00006 0.00005 -0.00001 2.06156 R14 2.06162 -0.00005 -0.00012 0.00011 -0.00001 2.06161 R15 2.06178 -0.00007 -0.00021 0.00029 0.00008 2.06186 R16 2.89118 -0.00018 -0.00049 -0.00016 -0.00065 2.89053 A1 1.92745 0.00001 0.00014 0.00026 0.00040 1.92784 A2 1.92743 0.00002 -0.00017 0.00061 0.00044 1.92787 A3 1.89319 0.00001 0.00026 -0.00075 -0.00048 1.89270 A4 1.92741 0.00000 0.00007 0.00014 0.00021 1.92762 A5 1.89384 -0.00004 -0.00010 -0.00024 -0.00034 1.89350 A6 1.89354 0.00001 -0.00020 -0.00006 -0.00026 1.89328 A7 1.92722 0.00004 0.00054 0.00001 0.00055 1.92777 A8 1.92703 0.00007 0.00034 0.00015 0.00049 1.92752 A9 1.89365 0.00001 -0.00045 -0.00009 -0.00053 1.89312 A10 1.92705 0.00010 0.00010 0.00031 0.00041 1.92746 A11 1.89418 -0.00013 -0.00057 -0.00016 -0.00073 1.89345 A12 1.89375 -0.00010 0.00000 -0.00024 -0.00024 1.89352 A13 1.92689 0.00009 0.00028 0.00016 0.00044 1.92733 A14 1.92742 0.00005 0.00019 0.00031 0.00050 1.92792 A15 1.89356 -0.00005 -0.00010 -0.00033 -0.00043 1.89314 A16 1.92778 0.00004 -0.00024 0.00083 0.00058 1.92837 A17 1.89359 -0.00007 -0.00010 -0.00046 -0.00056 1.89303 A18 1.89362 -0.00007 -0.00003 -0.00056 -0.00059 1.89302 A19 1.92756 0.00003 -0.00009 0.00056 0.00047 1.92803 A20 1.92761 0.00000 -0.00011 0.00050 0.00040 1.92800 A21 1.89383 -0.00006 -0.00028 -0.00040 -0.00067 1.89316 A22 1.92695 0.00002 0.00032 0.00015 0.00047 1.92741 A23 1.89295 0.00000 0.00062 -0.00113 -0.00051 1.89244 A24 1.89397 0.00001 -0.00047 0.00027 -0.00020 1.89377 A25 1.91041 0.00001 0.00000 0.00008 0.00008 1.91049 A26 1.91079 -0.00003 -0.00039 0.00023 -0.00015 1.91064 A27 1.91059 0.00002 0.00038 -0.00027 0.00011 1.91071 A28 1.91051 0.00002 0.00005 -0.00005 0.00000 1.91051 A29 1.91129 -0.00005 -0.00039 0.00041 0.00001 1.91131 A30 1.91020 0.00003 0.00035 -0.00040 -0.00006 1.91014 D1 1.04673 -0.00001 -0.00022 -0.00101 -0.00122 1.04551 D2 3.14094 0.00000 -0.00039 -0.00087 -0.00127 3.13967 D3 -1.04831 0.00003 0.00003 -0.00139 -0.00136 -1.04967 D4 3.14114 -0.00001 0.00004 -0.00127 -0.00123 3.13991 D5 -1.04784 0.00000 -0.00014 -0.00113 -0.00127 -1.04911 D6 1.04610 0.00002 0.00029 -0.00165 -0.00136 1.04473 D7 -1.04748 -0.00004 -0.00005 -0.00127 -0.00132 -1.04880 D8 1.04673 -0.00003 -0.00023 -0.00114 -0.00136 1.04536 D9 3.14067 0.00000 0.00020 -0.00165 -0.00146 3.13921 D10 1.04584 0.00001 0.00036 -0.00073 -0.00036 1.04547 D11 -1.04854 0.00003 0.00081 -0.00103 -0.00023 -1.04877 D12 3.14045 0.00002 0.00059 -0.00076 -0.00017 3.14028 D13 3.14044 -0.00001 0.00043 -0.00086 -0.00043 3.14000 D14 1.04606 0.00001 0.00087 -0.00117 -0.00030 1.04576 D15 -1.04814 0.00000 0.00066 -0.00090 -0.00024 -1.04837 D16 -1.04829 -0.00002 0.00022 -0.00072 -0.00051 -1.04880 D17 3.14052 0.00000 0.00066 -0.00103 -0.00037 3.14015 D18 1.04632 -0.00001 0.00045 -0.00076 -0.00031 1.04601 D19 1.04628 0.00000 0.00073 -0.00005 0.00068 1.04696 D20 3.14042 0.00001 0.00053 0.00016 0.00069 3.14111 D21 -1.04790 -0.00003 0.00029 0.00038 0.00067 -1.04723 D22 3.14008 0.00004 0.00096 -0.00032 0.00064 3.14072 D23 -1.04896 0.00004 0.00075 -0.00011 0.00064 -1.04832 D24 1.04590 0.00001 0.00051 0.00012 0.00063 1.04653 D25 -1.04819 0.00001 0.00059 0.00009 0.00067 -1.04752 D26 1.04595 0.00001 0.00038 0.00030 0.00068 1.04663 D27 3.14081 -0.00002 0.00014 0.00052 0.00066 3.14148 D28 -3.13969 -0.00001 0.00046 0.00006 0.00052 -3.13917 D29 1.04899 -0.00001 0.00046 -0.00012 0.00034 1.04933 D30 -1.04539 -0.00001 0.00043 -0.00007 0.00036 -1.04502 D31 -1.04530 -0.00001 0.00055 -0.00015 0.00040 -1.04490 D32 -3.13980 -0.00001 0.00055 -0.00033 0.00022 -3.13958 D33 1.04900 -0.00001 0.00052 -0.00027 0.00025 1.04925 D34 1.04844 0.00003 0.00102 -0.00047 0.00055 1.04899 D35 -1.04606 0.00003 0.00102 -0.00065 0.00037 -1.04568 D36 -3.14044 0.00002 0.00099 -0.00060 0.00040 -3.14004 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-6.283843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212991 -0.897515 -0.000025 2 1 0 -0.161235 -1.396095 -0.895242 3 1 0 1.303778 -0.878628 -0.001886 4 1 0 -0.158015 -1.395428 0.897076 5 6 0 -1.827020 0.544052 -0.000028 6 1 0 -2.172343 0.025143 0.895347 7 1 0 -2.173323 1.578739 0.001497 8 1 0 -2.172979 0.027871 -0.896838 9 6 0 0.212465 1.265825 1.248760 10 1 0 1.303301 1.256266 1.232478 11 1 0 -0.159640 2.291239 1.231546 12 1 0 -0.160458 0.739016 2.128290 13 6 0 0.213326 1.265924 -1.248678 14 1 0 -0.157438 2.291767 -1.230972 15 1 0 1.304090 1.254173 -1.232019 16 1 0 -0.159860 0.740528 -2.129114 17 7 0 -0.297144 0.544544 -0.000193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090890 0.000000 3 H 1.090952 1.792239 0.000000 4 H 1.091033 1.792321 1.792220 0.000000 5 C 2.497952 2.709320 3.438884 2.711449 0.000000 6 H 2.709761 3.044778 3.702059 2.464861 1.090967 7 H 3.438944 3.701658 4.257804 3.702593 1.091103 8 H 2.711728 2.464710 3.702772 3.050244 1.091054 9 C 2.497900 3.438345 2.711781 2.709835 2.497984 10 H 2.710463 3.702307 2.466054 3.046214 3.438783 11 H 3.438571 4.256719 3.702836 3.701808 2.711013 12 H 2.710612 3.701411 3.049329 2.464091 2.710198 13 C 2.497919 2.711375 2.709738 3.438742 2.498647 14 H 3.438600 3.703114 3.700974 4.257229 2.712423 15 H 2.708886 3.047050 2.462126 3.700160 3.438885 16 H 2.712051 2.467306 3.047786 3.704070 2.711279 17 N 1.529631 2.141416 2.142049 2.141947 1.529876 6 7 8 9 10 6 H 0.000000 7 H 1.792381 0.000000 8 H 1.792186 1.792260 0.000000 9 C 2.711365 2.710270 3.438962 0.000000 10 H 3.702624 3.702192 4.257636 1.091000 0.000000 11 H 3.049458 2.464873 3.702213 1.090977 1.792028 12 H 2.465247 3.046311 3.702345 1.090950 1.792377 13 C 3.439156 2.712358 2.711276 2.497438 2.710032 14 H 3.703871 2.468032 3.049472 2.708958 3.045424 15 H 4.256969 3.703959 3.702185 2.710359 2.464499 16 H 3.702597 3.048956 2.465569 3.438691 3.702314 17 N 2.141994 2.142337 2.142353 1.529651 2.141834 11 12 13 14 15 11 H 0.000000 12 H 1.792637 0.000000 13 C 2.709591 3.438205 0.000000 14 H 2.462518 3.700768 1.090933 0.000000 15 H 3.047485 3.701616 1.090955 1.792392 0.000000 16 H 3.701180 4.257404 1.091089 1.792487 1.792138 17 N 2.141735 2.141714 1.529602 2.141757 2.141243 16 17 16 H 0.000000 17 N 2.142326 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.200817 1.478666 -0.336085 2 1 0 -0.529887 1.996188 0.566093 3 1 0 0.749237 1.886346 -0.684467 4 1 0 -0.958134 1.555785 -1.117672 5 6 0 -1.320390 -0.594247 0.494188 6 1 0 -2.064461 -0.488077 -0.296569 7 1 0 -1.159708 -1.647921 0.727548 8 1 0 -1.632507 -0.049717 1.386639 9 6 0 0.459700 -0.749659 -1.251393 10 1 0 1.400625 -0.313154 -1.589630 11 1 0 0.598506 -1.800517 -0.993206 12 1 0 -0.307884 -0.643305 -2.019296 13 6 0 1.061497 -0.134829 1.093180 14 1 0 1.193247 -1.194141 1.318198 15 1 0 1.993458 0.295488 0.723778 16 1 0 0.717850 0.403270 1.977958 17 7 0 -0.000040 0.000024 0.000184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189693 4.5175258 4.5165057 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1221358884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016413245 A.U. after 10 cycles Convg = 0.3282D-08 -V/T = 2.0101 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 -0.000065922 0.000024895 0.000046074 2 1 0.000037228 -0.000094796 0.000018826 3 1 -0.000074203 -0.000063152 0.000007434 4 1 0.000055213 -0.000013090 -0.000112520 5 6 -0.000059359 0.000057849 -0.000096692 6 1 0.000022580 0.000084592 -0.000059748 7 1 0.000086891 -0.000146456 0.000035179 8 1 0.000138875 0.000050367 0.000108854 9 6 0.000066384 -0.000039676 -0.000117587 10 1 -0.000037470 0.000030215 0.000102772 11 1 0.000016179 -0.000046389 0.000114965 12 1 0.000038574 0.000108883 0.000002635 13 6 0.000028118 -0.000107947 -0.000090275 14 1 0.000043257 -0.000032277 -0.000030935 15 1 -0.000100538 0.000105146 -0.000086257 16 1 0.000010878 0.000108309 0.000127772 17 7 -0.000206684 -0.000026474 0.000029503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206684 RMS 0.000079435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000189798 RMS 0.000072607 Search for a local minimum. Step number 12 out of a maximum of 92 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 9 10 11 12 DE= -2.36D-05 DEPred=-6.28D-07 R= 3.75D+01 SS= 1.41D+00 RLast= 5.39D-03 DXNew= 8.4090D-02 1.6160D-02 Trust test= 3.75D+01 RLast= 5.39D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00358 0.00446 0.00625 0.03298 Eigenvalues --- 0.04718 0.05184 0.05516 0.05761 0.05898 Eigenvalues --- 0.05937 0.05965 0.06256 0.06279 0.06843 Eigenvalues --- 0.08336 0.12073 0.13880 0.15056 0.15563 Eigenvalues --- 0.15978 0.16000 0.16011 0.16337 0.17006 Eigenvalues --- 0.18712 0.20427 0.22259 0.25455 0.28522 Eigenvalues --- 0.32748 0.34075 0.35681 0.36717 0.37012 Eigenvalues --- 0.37131 0.37230 0.37231 0.37239 0.37261 Eigenvalues --- 0.37934 0.38187 0.42456 0.57206 0.59154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.72009209D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13312 0.15220 0.32407 0.12296 0.26764 Iteration 1 RMS(Cart)= 0.00076779 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06148 0.00001 -0.00004 -0.00004 -0.00009 2.06140 R2 2.06160 -0.00007 -0.00011 -0.00006 -0.00017 2.06143 R3 2.06175 -0.00010 -0.00018 -0.00006 -0.00024 2.06151 R4 2.89058 0.00012 0.00017 0.00000 0.00017 2.89076 R5 2.06163 -0.00010 -0.00013 -0.00006 -0.00019 2.06144 R6 2.06189 -0.00017 -0.00033 -0.00006 -0.00039 2.06150 R7 2.06179 -0.00015 -0.00023 -0.00007 -0.00030 2.06149 R8 2.89105 -0.00019 -0.00010 -0.00009 -0.00019 2.89086 R9 2.06169 -0.00004 -0.00015 -0.00006 -0.00021 2.06148 R10 2.06165 -0.00005 -0.00008 -0.00007 -0.00015 2.06150 R11 2.06160 -0.00006 -0.00006 -0.00008 -0.00014 2.06145 R12 2.89062 0.00014 0.00016 -0.00001 0.00015 2.89077 R13 2.06156 -0.00005 -0.00006 -0.00009 -0.00014 2.06142 R14 2.06161 -0.00010 -0.00011 -0.00007 -0.00018 2.06143 R15 2.06186 -0.00016 -0.00030 -0.00005 -0.00035 2.06151 R16 2.89053 0.00009 0.00008 0.00004 0.00012 2.89065 A1 1.92784 -0.00008 -0.00023 -0.00003 -0.00026 1.92759 A2 1.92787 -0.00009 -0.00052 0.00004 -0.00047 1.92739 A3 1.89270 0.00014 0.00070 -0.00003 0.00067 1.89337 A4 1.92762 -0.00006 -0.00009 -0.00010 -0.00019 1.92743 A5 1.89350 0.00005 0.00016 -0.00001 0.00015 1.89365 A6 1.89328 0.00006 0.00001 0.00013 0.00014 1.89342 A7 1.92777 -0.00001 0.00001 -0.00014 -0.00013 1.92764 A8 1.92752 0.00005 -0.00004 -0.00001 -0.00005 1.92747 A9 1.89312 0.00004 0.00004 0.00015 0.00018 1.89330 A10 1.92746 0.00008 -0.00018 0.00010 -0.00008 1.92738 A11 1.89345 -0.00003 0.00003 0.00005 0.00008 1.89353 A12 1.89352 -0.00014 0.00015 -0.00015 0.00000 1.89352 A13 1.92733 -0.00008 -0.00003 -0.00003 -0.00006 1.92726 A14 1.92792 -0.00010 -0.00027 -0.00004 -0.00030 1.92762 A15 1.89314 0.00014 0.00027 0.00007 0.00034 1.89348 A16 1.92837 -0.00012 -0.00079 0.00003 -0.00076 1.92761 A17 1.89303 0.00009 0.00042 0.00003 0.00045 1.89347 A18 1.89302 0.00008 0.00044 -0.00006 0.00039 1.89341 A19 1.92803 -0.00010 -0.00050 0.00002 -0.00047 1.92755 A20 1.92800 -0.00003 -0.00050 -0.00001 -0.00051 1.92749 A21 1.89316 0.00002 0.00032 -0.00006 0.00026 1.89342 A22 1.92741 -0.00004 -0.00007 -0.00002 -0.00009 1.92732 A23 1.89244 0.00019 0.00109 -0.00011 0.00098 1.89342 A24 1.89377 -0.00003 -0.00030 0.00017 -0.00013 1.89364 A25 1.91049 0.00000 -0.00005 -0.00004 -0.00009 1.91040 A26 1.91064 -0.00002 -0.00022 0.00011 -0.00011 1.91053 A27 1.91071 0.00005 0.00025 -0.00001 0.00024 1.91095 A28 1.91051 0.00003 0.00003 0.00004 0.00007 1.91058 A29 1.91131 -0.00008 -0.00046 0.00000 -0.00046 1.91085 A30 1.91014 0.00002 0.00044 -0.00010 0.00034 1.91049 D1 1.04551 -0.00003 0.00107 -0.00022 0.00085 1.04636 D2 3.13967 0.00000 0.00094 -0.00013 0.00081 3.14048 D3 -1.04967 0.00004 0.00150 -0.00019 0.00131 -1.04836 D4 3.13991 -0.00002 0.00129 -0.00027 0.00102 3.14093 D5 -1.04911 0.00001 0.00116 -0.00018 0.00098 -1.04813 D6 1.04473 0.00005 0.00172 -0.00024 0.00148 1.04622 D7 -1.04880 -0.00003 0.00128 -0.00033 0.00095 -1.04785 D8 1.04536 -0.00001 0.00115 -0.00024 0.00091 1.04628 D9 3.13921 0.00004 0.00171 -0.00029 0.00142 3.14062 D10 1.04547 0.00000 0.00087 0.00002 0.00089 1.04637 D11 -1.04877 0.00001 0.00115 -0.00011 0.00104 -1.04773 D12 3.14028 0.00001 0.00088 -0.00002 0.00086 3.14114 D13 3.14000 0.00000 0.00092 -0.00003 0.00090 3.14090 D14 1.04576 0.00000 0.00120 -0.00016 0.00104 1.04680 D15 -1.04837 0.00001 0.00093 -0.00007 0.00086 -1.04752 D16 -1.04880 0.00000 0.00081 0.00004 0.00085 -1.04795 D17 3.14015 0.00000 0.00109 -0.00010 0.00099 3.14114 D18 1.04601 0.00001 0.00082 -0.00001 0.00081 1.04683 D19 1.04696 0.00001 0.00028 -0.00004 0.00024 1.04720 D20 3.14111 0.00001 0.00010 0.00000 0.00011 3.14122 D21 -1.04723 -0.00005 -0.00017 -0.00003 -0.00020 -1.04743 D22 3.14072 0.00005 0.00063 -0.00002 0.00062 3.14134 D23 -1.04832 0.00005 0.00046 0.00002 0.00049 -1.04783 D24 1.04653 -0.00001 0.00019 -0.00001 0.00018 1.04671 D25 -1.04752 0.00000 0.00018 0.00000 0.00018 -1.04734 D26 1.04663 0.00001 0.00001 0.00004 0.00005 1.04668 D27 3.14148 -0.00006 -0.00026 0.00001 -0.00026 3.14122 D28 -3.13917 -0.00003 -0.00068 0.00006 -0.00062 -3.13979 D29 1.04933 0.00000 -0.00050 0.00012 -0.00038 1.04895 D30 -1.04502 -0.00001 -0.00053 0.00013 -0.00039 -1.04542 D31 -1.04490 -0.00003 -0.00046 -0.00001 -0.00047 -1.04537 D32 -3.13958 -0.00001 -0.00028 0.00005 -0.00023 -3.13981 D33 1.04925 -0.00001 -0.00031 0.00006 -0.00024 1.04901 D34 1.04899 0.00002 -0.00009 0.00001 -0.00008 1.04891 D35 -1.04568 0.00004 0.00009 0.00007 0.00016 -1.04553 D36 -3.14004 0.00004 0.00006 0.00008 0.00014 -3.13990 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-4.685733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212934 -0.897652 0.000018 2 1 0 -0.160210 -1.396487 -0.895453 3 1 0 1.303637 -0.879115 -0.000674 4 1 0 -0.158943 -1.395878 0.896430 5 6 0 -1.826761 0.544218 -0.000170 6 1 0 -2.172382 0.026196 0.895481 7 1 0 -2.173000 1.578712 0.000415 8 1 0 -2.172616 0.027401 -0.896459 9 6 0 0.212675 1.265631 1.248994 10 1 0 1.303407 1.256228 1.233033 11 1 0 -0.159464 2.290962 1.232610 12 1 0 -0.160088 0.739001 2.128606 13 6 0 0.213042 1.266047 -1.248867 14 1 0 -0.158030 2.291707 -1.231511 15 1 0 1.303737 1.255198 -1.233332 16 1 0 -0.160456 0.740674 -2.128951 17 7 0 -0.296986 0.544581 -0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090844 0.000000 3 H 1.090861 1.791969 0.000000 4 H 1.090906 1.791884 1.791921 0.000000 5 C 2.497868 2.710214 3.438789 2.710993 0.000000 6 H 2.710181 3.046360 3.702080 2.465002 1.090867 7 H 3.438758 3.702122 4.257689 3.702358 1.090898 8 H 2.711133 2.465205 3.702505 3.048780 1.090894 9 C 2.497945 3.438687 2.711421 2.710356 2.498028 10 H 2.710840 3.702637 2.466115 3.047201 3.438852 11 H 3.438782 4.257456 3.702843 3.702135 2.711225 12 H 2.710842 3.702059 3.048708 2.464947 2.710613 13 C 2.498261 2.711698 2.710923 3.438970 2.498215 14 H 3.438936 3.703473 3.702099 4.257513 2.711933 15 H 2.710307 3.047742 2.464699 3.701827 3.438924 16 H 2.712203 2.467585 3.049074 3.703754 2.710513 17 N 1.529723 2.141958 2.142173 2.142039 1.529776 6 7 8 9 10 6 H 0.000000 7 H 1.792052 0.000000 8 H 1.791941 1.791912 0.000000 9 C 2.711027 2.710795 3.438866 0.000000 10 H 3.702436 3.702533 4.257640 1.090890 0.000000 11 H 3.048715 2.465751 3.702624 1.090899 1.791834 12 H 2.465363 3.047314 3.702386 1.090875 1.792036 13 C 3.438853 2.711394 2.711052 2.497861 2.710871 14 H 3.703276 2.467003 3.049246 2.709826 3.046636 15 H 4.257429 3.703308 3.702162 2.711543 2.466366 16 H 3.702097 3.047431 2.465073 3.438796 3.702922 17 N 2.141968 2.142161 2.142148 1.529732 2.142076 11 12 13 14 15 11 H 0.000000 12 H 1.792036 0.000000 13 C 2.710523 3.438651 0.000000 14 H 2.464121 3.701524 1.090859 0.000000 15 H 3.048710 3.702954 1.090859 1.791959 0.000000 16 H 3.701822 4.257557 1.090902 1.791956 1.791851 17 N 2.142080 2.142015 1.529668 2.141951 2.141956 16 17 16 H 0.000000 17 N 2.142149 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.883021 0.843895 0.920950 2 1 0 -1.206807 0.220947 1.755839 3 1 0 -0.297211 1.690363 1.281915 4 1 0 -1.744397 1.192818 0.349669 5 6 0 -0.800824 -1.195716 -0.518694 6 1 0 -1.664013 -0.820571 -1.070203 7 1 0 -0.157389 -1.785422 -1.173139 8 1 0 -1.124420 -1.792225 0.335421 9 6 0 0.466146 0.852674 -1.181287 10 1 0 1.034286 1.699516 -0.793839 11 1 0 1.093822 0.236356 -1.826450 12 1 0 -0.413289 1.200569 -1.724952 13 6 0 1.217664 -0.500823 0.778961 14 1 0 1.836016 -1.098124 0.107511 15 1 0 1.775161 0.363504 1.142429 16 1 0 0.867907 -1.107516 1.615418 17 7 0 0.000078 -0.000055 0.000115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179525 4.5171005 4.5168523 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1183652042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016392372 A.U. after 11 cycles Convg = 0.1696D-08 -V/T = 2.0101 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 -0.000024779 0.000051388 0.000013748 2 1 0.000006458 -0.000014583 -0.000033433 3 1 -0.000008969 0.000056297 0.000011562 4 1 -0.000026281 0.000007469 -0.000026170 5 6 0.000031216 0.000052004 0.000001529 6 1 0.000009201 -0.000018585 0.000013579 7 1 0.000025084 0.000032151 0.000001532 8 1 0.000018635 -0.000005985 -0.000066907 9 6 0.000025047 0.000096782 -0.000004835 10 1 -0.000002195 -0.000057688 0.000007859 11 1 -0.000052519 -0.000018588 0.000005827 12 1 -0.000053951 -0.000047685 -0.000010099 13 6 -0.000048437 -0.000097128 -0.000050001 14 1 -0.000030912 0.000039374 -0.000025643 15 1 0.000079041 0.000022616 0.000064253 16 1 0.000011822 0.000015938 0.000032638 17 7 0.000041539 -0.000113777 0.000064561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113777 RMS 0.000042222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112681 RMS 0.000032369 Search for a local minimum. Step number 13 out of a maximum of 92 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 9 10 11 12 13 DE= 2.09D-05 DEPred=-4.69D-07 R=-4.45D+01 Trust test=-4.45D+01 RLast= 5.03D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00349 0.00545 0.00761 0.04527 Eigenvalues --- 0.04732 0.05293 0.05539 0.05702 0.05859 Eigenvalues --- 0.05944 0.06065 0.06176 0.06287 0.06582 Eigenvalues --- 0.09554 0.11975 0.13400 0.15099 0.15263 Eigenvalues --- 0.15619 0.15993 0.16021 0.16780 0.16986 Eigenvalues --- 0.19321 0.20230 0.22921 0.26663 0.27905 Eigenvalues --- 0.32782 0.34958 0.36111 0.36558 0.36954 Eigenvalues --- 0.37158 0.37220 0.37235 0.37241 0.37458 Eigenvalues --- 0.37946 0.40015 0.44251 0.46658 0.66410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.18839525D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.06041 0.05798 0.19473 0.60744 0.20026 Iteration 1 RMS(Cart)= 0.00131402 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06140 0.00003 0.00005 0.00025 0.00030 2.06170 R2 2.06143 -0.00001 0.00007 -0.00001 0.00006 2.06149 R3 2.06151 -0.00002 0.00007 -0.00005 0.00002 2.06153 R4 2.89076 -0.00011 0.00006 -0.00086 -0.00080 2.88996 R5 2.06144 0.00003 0.00006 0.00024 0.00030 2.06174 R6 2.06150 0.00002 0.00007 -0.00020 -0.00013 2.06137 R7 2.06149 0.00004 0.00008 -0.00003 0.00005 2.06154 R8 2.89086 -0.00008 0.00017 -0.00105 -0.00088 2.88998 R9 2.06148 0.00001 0.00007 0.00006 0.00013 2.06161 R10 2.06150 0.00000 0.00008 0.00013 0.00021 2.06171 R11 2.06145 0.00002 0.00009 0.00010 0.00019 2.06164 R12 2.89077 -0.00004 0.00008 -0.00061 -0.00053 2.89024 R13 2.06142 0.00005 0.00010 0.00001 0.00011 2.06153 R14 2.06143 0.00007 0.00008 0.00014 0.00022 2.06165 R15 2.06151 -0.00003 0.00006 -0.00027 -0.00021 2.06129 R16 2.89065 -0.00002 0.00000 -0.00024 -0.00024 2.89042 A1 1.92759 0.00002 0.00001 0.00024 0.00025 1.92784 A2 1.92739 0.00000 -0.00008 -0.00010 -0.00018 1.92721 A3 1.89337 0.00002 0.00007 0.00047 0.00054 1.89391 A4 1.92743 0.00004 0.00009 0.00009 0.00018 1.92761 A5 1.89365 -0.00009 0.00003 -0.00078 -0.00075 1.89289 A6 1.89342 0.00000 -0.00010 0.00006 -0.00004 1.89338 A7 1.92764 0.00003 0.00012 -0.00079 -0.00067 1.92697 A8 1.92747 0.00003 -0.00004 -0.00028 -0.00031 1.92715 A9 1.89330 -0.00003 -0.00011 0.00066 0.00055 1.89385 A10 1.92738 0.00003 -0.00017 0.00043 0.00027 1.92765 A11 1.89353 -0.00004 0.00001 0.00103 0.00103 1.89456 A12 1.89352 -0.00002 0.00019 -0.00102 -0.00084 1.89268 A13 1.92726 0.00005 -0.00001 0.00021 0.00019 1.92745 A14 1.92762 0.00003 -0.00001 0.00004 0.00003 1.92765 A15 1.89348 -0.00003 -0.00002 -0.00014 -0.00017 1.89331 A16 1.92761 0.00003 -0.00007 -0.00036 -0.00043 1.92717 A17 1.89347 -0.00001 0.00000 0.00053 0.00053 1.89401 A18 1.89341 -0.00007 0.00012 -0.00027 -0.00015 1.89327 A19 1.92755 0.00001 -0.00009 -0.00020 -0.00028 1.92727 A20 1.92749 -0.00001 -0.00002 -0.00014 -0.00016 1.92733 A21 1.89342 0.00003 0.00013 0.00009 0.00022 1.89364 A22 1.92732 0.00004 -0.00002 0.00005 0.00003 1.92735 A23 1.89342 -0.00004 0.00016 0.00015 0.00031 1.89373 A24 1.89364 -0.00002 -0.00016 0.00005 -0.00010 1.89354 A25 1.91040 0.00005 0.00005 -0.00046 -0.00041 1.90999 A26 1.91053 0.00000 -0.00011 0.00026 0.00015 1.91068 A27 1.91095 -0.00004 -0.00001 0.00023 0.00023 1.91117 A28 1.91058 -0.00004 -0.00003 0.00027 0.00024 1.91082 A29 1.91085 -0.00002 0.00000 -0.00015 -0.00015 1.91070 A30 1.91049 0.00005 0.00010 -0.00016 -0.00006 1.91043 D1 1.04636 0.00002 0.00016 0.00273 0.00289 1.04925 D2 3.14048 -0.00001 0.00009 0.00294 0.00303 -3.13967 D3 -1.04836 0.00003 0.00014 0.00305 0.00319 -1.04516 D4 3.14093 0.00001 0.00022 0.00284 0.00307 -3.13919 D5 -1.04813 -0.00001 0.00015 0.00306 0.00321 -1.04493 D6 1.04622 0.00002 0.00020 0.00317 0.00337 1.04958 D7 -1.04785 0.00001 0.00028 0.00254 0.00283 -1.04502 D8 1.04628 -0.00002 0.00021 0.00275 0.00296 1.04924 D9 3.14062 0.00002 0.00026 0.00286 0.00313 -3.13943 D10 1.04637 0.00001 0.00015 -0.00136 -0.00121 1.04515 D11 -1.04773 0.00001 0.00027 -0.00156 -0.00129 -1.04902 D12 3.14114 -0.00002 0.00016 -0.00145 -0.00128 3.13986 D13 3.14090 0.00000 0.00023 -0.00133 -0.00110 3.13980 D14 1.04680 0.00000 0.00036 -0.00154 -0.00118 1.04562 D15 -1.04752 -0.00003 0.00025 -0.00142 -0.00117 -1.04869 D16 -1.04795 0.00000 0.00014 -0.00081 -0.00067 -1.04862 D17 3.14114 0.00000 0.00027 -0.00102 -0.00075 3.14039 D18 1.04683 -0.00003 0.00016 -0.00090 -0.00074 1.04609 D19 1.04720 -0.00004 0.00003 -0.00091 -0.00087 1.04632 D20 3.14122 -0.00001 0.00001 -0.00114 -0.00114 3.14008 D21 -1.04743 -0.00002 0.00005 -0.00126 -0.00121 -1.04864 D22 3.14134 0.00000 0.00000 -0.00043 -0.00043 3.14091 D23 -1.04783 0.00003 -0.00002 -0.00067 -0.00069 -1.04852 D24 1.04671 0.00002 0.00002 -0.00078 -0.00076 1.04594 D25 -1.04734 -0.00002 -0.00001 -0.00072 -0.00073 -1.04806 D26 1.04668 0.00002 -0.00004 -0.00095 -0.00099 1.04569 D27 3.14122 0.00000 0.00000 -0.00106 -0.00106 3.14016 D28 -3.13979 -0.00001 0.00014 -0.00026 -0.00011 -3.13991 D29 1.04895 -0.00004 0.00009 0.00025 0.00035 1.04930 D30 -1.04542 -0.00001 0.00006 0.00011 0.00017 -1.04524 D31 -1.04537 -0.00001 0.00021 -0.00035 -0.00014 -1.04551 D32 -3.13981 -0.00004 0.00016 0.00016 0.00032 -3.13949 D33 1.04901 -0.00001 0.00013 0.00001 0.00014 1.04915 D34 1.04891 0.00000 0.00018 -0.00017 0.00001 1.04892 D35 -1.04553 -0.00003 0.00013 0.00034 0.00047 -1.04506 D36 -3.13990 0.00000 0.00010 0.00019 0.00030 -3.13960 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005981 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.906090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212493 -0.897350 0.000169 2 1 0 -0.158258 -1.395868 -0.896663 3 1 0 1.303218 -0.878303 0.002492 4 1 0 -0.161806 -1.396193 0.895239 5 6 0 -1.826185 0.544073 0.000140 6 1 0 -2.172231 0.025028 0.895226 7 1 0 -2.173599 1.578099 0.001815 8 1 0 -2.171249 0.027570 -0.896668 9 6 0 0.213137 1.265770 1.248543 10 1 0 1.303929 1.255259 1.232625 11 1 0 -0.158194 2.291513 1.232252 12 1 0 -0.160256 0.739734 2.128368 13 6 0 0.212621 1.265936 -1.248938 14 1 0 -0.158268 2.291724 -1.231680 15 1 0 1.303446 1.255196 -1.234160 16 1 0 -0.161427 0.740602 -2.128674 17 7 0 -0.296873 0.544631 -0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091002 0.000000 3 H 1.090893 1.792279 0.000000 4 H 1.090915 1.791906 1.792067 0.000000 5 C 2.496780 2.711016 3.437488 2.708504 0.000000 6 H 2.709025 3.047277 3.700233 2.462047 1.091024 7 H 3.438210 3.703153 4.257014 3.700261 1.090829 8 H 2.709617 2.465422 3.701488 3.045636 1.090922 9 C 2.497503 3.438627 2.708868 2.711356 2.497637 10 H 2.709963 3.701396 2.462786 3.048344 3.438374 11 H 3.438646 4.257823 3.700780 3.703076 2.711797 12 H 2.710759 3.702919 3.046170 2.466332 2.709789 13 C 2.498014 2.710506 2.711685 3.438694 2.497601 14 H 3.438766 3.702779 3.702458 4.257292 2.711755 15 H 2.710572 3.046083 2.465994 3.702860 3.438573 16 H 2.711951 2.466245 3.050886 3.702695 2.709593 17 N 1.529301 2.142103 2.141270 2.141645 1.529312 6 7 8 9 10 6 H 0.000000 7 H 1.791707 0.000000 8 H 1.791896 1.792043 0.000000 9 C 2.711872 2.710791 3.438076 0.000000 10 H 3.702835 3.703014 4.256521 1.090958 0.000000 11 H 3.050719 2.466737 3.702720 1.091010 1.792101 12 H 2.465661 3.046084 3.701636 1.090975 1.792194 13 C 3.438721 2.712171 2.709332 2.497481 2.710944 14 H 3.703740 2.468264 3.048068 2.709619 3.047143 15 H 4.257690 3.704287 3.700604 2.711586 2.466785 16 H 3.701264 3.047822 2.462852 3.438269 3.702765 17 N 2.142086 2.142466 2.141145 1.529451 2.141758 11 12 13 14 15 11 H 0.000000 12 H 1.791939 0.000000 13 C 2.710280 3.438331 0.000000 14 H 2.463933 3.701162 1.090916 0.000000 15 H 3.048530 3.703339 1.090978 1.791927 0.000000 16 H 3.701508 4.257042 1.090790 1.791811 1.791874 17 N 2.142308 2.141736 1.529543 2.142050 2.142165 16 17 16 H 0.000000 17 N 2.141880 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.910005 0.138646 1.221240 2 1 0 -1.305923 -0.846604 1.471874 3 1 0 -0.319523 0.534099 2.048884 4 1 0 -1.722078 0.822914 0.971422 5 6 0 -0.807240 -0.550422 -1.176371 6 1 0 -1.620925 0.143403 -1.392835 7 1 0 -0.145623 -0.641699 -2.038832 8 1 0 -1.204314 -1.526962 -0.895634 9 6 0 0.570202 1.370332 -0.369187 10 1 0 1.140772 1.747879 0.480577 11 1 0 1.216582 1.253435 -1.240296 12 1 0 -0.260100 2.039863 -0.598433 13 6 0 1.147107 -0.958549 0.324286 14 1 0 1.786005 -1.044005 -0.555830 15 1 0 1.710415 -0.552376 1.165678 16 1 0 0.723579 -1.929881 0.583056 17 7 0 0.000107 -0.000016 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201566 4.5188110 4.5174858 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1462907289 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016413490 A.U. after 10 cycles Convg = 0.7886D-08 -V/T = 2.0101 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 0.000070538 -0.000026154 -0.000020485 2 1 0.000037663 0.000006466 0.000047414 3 1 -0.000024231 -0.000105540 -0.000014875 4 1 0.000070813 -0.000058401 -0.000007894 5 6 -0.000297984 -0.000171030 0.000014034 6 1 0.000110702 0.000065706 -0.000046723 7 1 0.000076953 0.000052907 -0.000068180 8 1 -0.000068975 0.000047027 0.000022276 9 6 0.000002884 -0.000002205 0.000200006 10 1 -0.000025097 0.000048110 0.000034233 11 1 -0.000006005 -0.000068063 -0.000071809 12 1 0.000072233 0.000051070 -0.000013936 13 6 0.000173396 0.000097831 -0.000118146 14 1 -0.000010213 -0.000070822 0.000072796 15 1 -0.000091638 -0.000054332 0.000055150 16 1 -0.000032782 -0.000069253 -0.000014435 17 7 -0.000058257 0.000256680 -0.000069426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297984 RMS 0.000089510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224698 RMS 0.000067308 Search for a local minimum. Step number 14 out of a maximum of 92 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 9 10 11 12 13 14 DE= -2.11D-05 DEPred=-2.91D-07 R= 7.27D+01 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 8.4090D-02 3.1560D-02 Trust test= 7.27D+01 RLast= 1.05D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00393 0.00609 0.00822 0.04662 Eigenvalues --- 0.05069 0.05512 0.05751 0.05833 0.05972 Eigenvalues --- 0.05989 0.06111 0.06285 0.06405 0.06844 Eigenvalues --- 0.10740 0.12289 0.14930 0.15220 0.15537 Eigenvalues --- 0.16005 0.16047 0.16625 0.17255 0.17902 Eigenvalues --- 0.19125 0.19702 0.23104 0.26896 0.31001 Eigenvalues --- 0.33844 0.35788 0.36309 0.36787 0.37022 Eigenvalues --- 0.37198 0.37231 0.37241 0.37286 0.37410 Eigenvalues --- 0.37935 0.40193 0.41965 0.47955 0.55790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.54789159D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19141 0.34251 0.12108 -0.03007 0.37507 Iteration 1 RMS(Cart)= 0.00116228 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06170 -0.00005 -0.00021 -0.00002 -0.00023 2.06146 R2 2.06149 -0.00003 -0.00001 -0.00009 -0.00010 2.06139 R3 2.06153 -0.00001 0.00001 -0.00009 -0.00007 2.06146 R4 2.88996 0.00022 0.00064 -0.00007 0.00056 2.89052 R5 2.06174 -0.00010 -0.00021 -0.00005 -0.00026 2.06148 R6 2.06137 0.00002 0.00015 -0.00003 0.00011 2.06148 R7 2.06154 -0.00002 -0.00002 -0.00004 -0.00006 2.06148 R8 2.88998 0.00018 0.00070 -0.00006 0.00064 2.89063 R9 2.06161 -0.00003 -0.00008 -0.00004 -0.00011 2.06150 R10 2.06171 -0.00007 -0.00015 -0.00007 -0.00021 2.06150 R11 2.06164 -0.00006 -0.00012 -0.00006 -0.00018 2.06147 R12 2.89024 0.00015 0.00041 0.00006 0.00047 2.89071 R13 2.06153 -0.00006 -0.00004 -0.00005 -0.00009 2.06144 R14 2.06165 -0.00009 -0.00014 -0.00004 -0.00018 2.06147 R15 2.06129 0.00005 0.00022 -0.00010 0.00012 2.06142 R16 2.89042 -0.00003 0.00019 0.00005 0.00025 2.89066 A1 1.92784 -0.00007 -0.00021 -0.00007 -0.00028 1.92756 A2 1.92721 -0.00004 0.00020 -0.00011 0.00009 1.92730 A3 1.89391 -0.00002 -0.00047 0.00015 -0.00032 1.89360 A4 1.92761 -0.00010 -0.00010 -0.00003 -0.00014 1.92747 A5 1.89289 0.00013 0.00059 -0.00010 0.00048 1.89338 A6 1.89338 0.00012 0.00000 0.00016 0.00016 1.89354 A7 1.92697 0.00010 0.00056 -0.00004 0.00052 1.92749 A8 1.92715 0.00002 0.00032 0.00006 0.00038 1.92754 A9 1.89385 -0.00011 -0.00050 -0.00010 -0.00060 1.89325 A10 1.92765 -0.00002 -0.00018 0.00011 -0.00007 1.92757 A11 1.89456 -0.00015 -0.00093 0.00001 -0.00092 1.89364 A12 1.89268 0.00016 0.00071 -0.00005 0.00066 1.89334 A13 1.92745 0.00000 -0.00008 0.00007 0.00000 1.92745 A14 1.92765 -0.00006 -0.00003 0.00000 -0.00002 1.92762 A15 1.89331 0.00008 0.00011 0.00013 0.00025 1.89356 A16 1.92717 0.00002 0.00036 0.00004 0.00040 1.92757 A17 1.89401 -0.00014 -0.00044 -0.00013 -0.00058 1.89343 A18 1.89327 0.00009 0.00007 -0.00013 -0.00005 1.89321 A19 1.92727 0.00008 0.00026 0.00003 0.00029 1.92756 A20 1.92733 0.00007 0.00010 0.00015 0.00025 1.92758 A21 1.89364 -0.00010 -0.00017 -0.00013 -0.00030 1.89334 A22 1.92735 0.00006 0.00000 0.00018 0.00018 1.92753 A23 1.89373 -0.00009 -0.00025 -0.00018 -0.00043 1.89330 A24 1.89354 -0.00003 0.00006 -0.00006 -0.00001 1.89353 A25 1.90999 0.00005 0.00040 0.00007 0.00047 1.91046 A26 1.91068 0.00003 -0.00012 0.00018 0.00006 1.91074 A27 1.91117 -0.00007 -0.00024 -0.00008 -0.00032 1.91086 A28 1.91082 -0.00006 -0.00024 -0.00010 -0.00034 1.91049 A29 1.91070 0.00002 0.00010 -0.00006 0.00004 1.91073 A30 1.91043 0.00003 0.00010 -0.00001 0.00009 1.91052 D1 1.04925 0.00001 -0.00216 -0.00019 -0.00234 1.04691 D2 -3.13967 -0.00001 -0.00228 -0.00015 -0.00243 3.14108 D3 -1.04516 0.00000 -0.00238 -0.00011 -0.00248 -1.04764 D4 -3.13919 -0.00001 -0.00234 -0.00024 -0.00258 3.14141 D5 -1.04493 -0.00003 -0.00247 -0.00020 -0.00267 -1.04760 D6 1.04958 -0.00003 -0.00256 -0.00016 -0.00272 1.04686 D7 -1.04502 0.00001 -0.00213 -0.00024 -0.00237 -1.04739 D8 1.04924 -0.00001 -0.00225 -0.00021 -0.00246 1.04678 D9 -3.13943 -0.00001 -0.00235 -0.00016 -0.00251 3.14124 D10 1.04515 0.00007 0.00121 -0.00008 0.00113 1.04629 D11 -1.04902 0.00003 0.00126 -0.00028 0.00098 -1.04804 D12 3.13986 0.00002 0.00122 -0.00017 0.00105 3.14091 D13 3.13980 0.00003 0.00105 -0.00017 0.00088 3.14067 D14 1.04562 0.00000 0.00110 -0.00038 0.00073 1.04635 D15 -1.04869 -0.00001 0.00106 -0.00026 0.00080 -1.04789 D16 -1.04862 0.00002 0.00071 -0.00006 0.00064 -1.04797 D17 3.14039 -0.00002 0.00076 -0.00027 0.00049 3.14088 D18 1.04609 -0.00003 0.00072 -0.00016 0.00056 1.04665 D19 1.04632 -0.00001 0.00082 -0.00053 0.00029 1.04661 D20 3.14008 0.00004 0.00108 -0.00039 0.00069 3.14077 D21 -1.04864 0.00005 0.00112 -0.00053 0.00058 -1.04806 D22 3.14091 -0.00003 0.00053 -0.00044 0.00009 3.14100 D23 -1.04852 0.00002 0.00080 -0.00030 0.00050 -1.04803 D24 1.04594 0.00002 0.00083 -0.00044 0.00039 1.04633 D25 -1.04806 -0.00004 0.00074 -0.00054 0.00021 -1.04786 D26 1.04569 0.00001 0.00101 -0.00040 0.00061 1.04630 D27 3.14016 0.00002 0.00105 -0.00054 0.00050 3.14066 D28 -3.13991 0.00002 -0.00077 0.00004 -0.00072 -3.14063 D29 1.04930 -0.00001 -0.00117 0.00005 -0.00113 1.04817 D30 -1.04524 0.00002 -0.00100 0.00021 -0.00079 -1.04604 D31 -1.04551 0.00001 -0.00070 -0.00010 -0.00080 -1.04631 D32 -3.13949 -0.00002 -0.00111 -0.00010 -0.00121 -3.14070 D33 1.04915 0.00002 -0.00094 0.00007 -0.00087 1.04828 D34 1.04892 0.00001 -0.00082 -0.00002 -0.00084 1.04808 D35 -1.04506 -0.00002 -0.00123 -0.00002 -0.00125 -1.04630 D36 -3.13960 0.00001 -0.00105 0.00014 -0.00091 -3.14051 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005421 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy=-9.105549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212836 -0.897623 -0.000118 2 1 0 -0.159836 -1.396393 -0.895864 3 1 0 1.303513 -0.878868 -0.000377 4 1 0 -0.159328 -1.396157 0.895967 5 6 0 -1.826596 0.544358 -0.000009 6 1 0 -2.172174 0.026192 0.895599 7 1 0 -2.172817 1.578848 0.000941 8 1 0 -2.172392 0.027678 -0.896396 9 6 0 0.212749 1.265675 1.248940 10 1 0 1.303490 1.255827 1.233299 11 1 0 -0.159164 2.291081 1.232280 12 1 0 -0.160494 0.739265 2.128488 13 6 0 0.212926 1.265914 -1.248930 14 1 0 -0.158777 2.291361 -1.231881 15 1 0 1.303646 1.255724 -1.233003 16 1 0 -0.160141 0.740013 -2.128822 17 7 0 -0.296943 0.544528 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090879 0.000000 3 H 1.090838 1.791960 0.000000 4 H 1.090876 1.791831 1.791906 0.000000 5 C 2.497718 2.710564 3.438482 2.710748 0.000000 6 H 2.709985 3.046734 3.701664 2.464676 1.090887 7 H 3.438641 3.702486 4.257375 3.702143 1.090889 8 H 2.710869 2.465433 3.702242 3.048328 1.090891 9 C 2.498000 3.438838 2.711020 2.710789 2.497819 10 H 2.710754 3.702556 2.465538 3.047399 3.438703 11 H 3.438753 4.257518 3.702358 3.702544 2.711072 12 H 2.711041 3.702396 3.048564 2.465590 2.710053 13 C 2.498084 2.711362 2.710785 3.438863 2.498019 14 H 3.438743 3.703031 3.702060 4.257408 2.711300 15 H 2.710493 3.047813 2.464924 3.702064 3.438711 16 H 2.711521 2.466661 3.048497 3.703049 2.710572 17 N 1.529600 2.142041 2.141849 2.141999 1.529653 6 7 8 9 10 6 H 0.000000 7 H 1.791969 0.000000 8 H 1.791996 1.792022 0.000000 9 C 2.710909 2.710443 3.438605 0.000000 10 H 3.702200 3.702398 4.257430 1.090898 0.000000 11 H 3.048817 2.465414 3.702344 1.090897 1.791957 12 H 2.464822 3.046440 3.701894 1.090881 1.792051 13 C 3.438695 2.711434 2.710582 2.497870 2.711252 14 H 3.702827 2.466552 3.048189 2.710081 3.047568 15 H 4.257232 3.703082 3.701924 2.711125 2.466302 16 H 3.702019 3.048016 2.464843 3.438699 3.702991 17 N 2.141837 2.142130 2.141907 1.529698 2.142112 11 12 13 14 15 11 H 0.000000 12 H 1.792017 0.000000 13 C 2.710317 3.438569 0.000000 14 H 2.464161 3.701498 1.090869 0.000000 15 H 3.047852 3.702710 1.090883 1.791989 0.000000 16 H 3.701733 4.257311 1.090854 1.791979 1.791960 17 N 2.142015 2.141843 1.529674 2.141906 2.141891 16 17 16 H 0.000000 17 N 2.142037 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.073898 -0.700324 0.834349 2 1 0 -1.482794 -1.525635 0.249812 3 1 0 -0.612130 -1.073652 1.749403 4 1 0 -1.855498 0.023287 1.069928 5 6 0 -0.624321 0.532721 -1.290757 6 1 0 -1.412425 1.239545 -1.027458 7 1 0 0.153765 1.029044 -1.872380 8 1 0 -1.038038 -0.308996 -1.847887 9 6 0 0.588921 1.163496 0.799522 10 1 0 1.028492 0.766483 1.715609 11 1 0 1.352116 1.650252 0.190705 12 1 0 -0.214455 1.863084 1.034437 13 6 0 1.109349 -0.995854 -0.343158 14 1 0 1.865646 -0.480015 -0.936387 15 1 0 1.542034 -1.365694 0.587449 16 1 0 0.672873 -1.817155 -0.913172 17 7 0 0.000016 -0.000111 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181946 4.5176154 4.5172899 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1262158988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016400390 A.U. after 10 cycles Convg = 0.9493D-08 -V/T = 2.0101 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 0.000022618 -0.000137187 0.000003887 2 1 0.000052030 0.000075598 -0.000032132 3 1 0.000036576 -0.000030460 0.000027263 4 1 -0.000034848 0.000067004 -0.000018591 5 6 -0.000056352 -0.000004992 0.000045497 6 1 0.000021628 -0.000000991 -0.000018732 7 1 0.000048546 0.000021869 -0.000053549 8 1 -0.000012712 0.000021267 -0.000003694 9 6 -0.000000598 -0.000027097 -0.000079517 10 1 -0.000024728 0.000012421 -0.000015850 11 1 -0.000026506 -0.000010263 0.000047087 12 1 0.000015484 0.000027726 0.000062159 13 6 -0.000016159 -0.000078938 0.000083704 14 1 -0.000020108 0.000023963 -0.000051598 15 1 0.000042904 0.000039229 0.000015052 16 1 -0.000014595 -0.000016482 -0.000025280 17 7 -0.000033179 0.000017333 0.000014294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137187 RMS 0.000041945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093655 RMS 0.000032700 Search for a local minimum. Step number 15 out of a maximum of 92 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 9 10 11 12 13 14 15 DE= 1.31D-05 DEPred=-9.11D-07 R=-1.44D+01 Trust test=-1.44D+01 RLast= 8.87D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00310 0.00659 0.01020 0.03946 Eigenvalues --- 0.05026 0.05250 0.05587 0.05882 0.05943 Eigenvalues --- 0.06023 0.06101 0.06322 0.06373 0.06621 Eigenvalues --- 0.10278 0.12417 0.14476 0.14772 0.15578 Eigenvalues --- 0.15898 0.16039 0.16185 0.17347 0.18588 Eigenvalues --- 0.19706 0.23189 0.26208 0.29861 0.32420 Eigenvalues --- 0.35291 0.35504 0.36545 0.36967 0.37098 Eigenvalues --- 0.37183 0.37223 0.37274 0.37357 0.38094 Eigenvalues --- 0.40754 0.41574 0.46058 0.69371 1.00472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.02806151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07790 0.08260 -0.24519 0.01546 0.06923 Iteration 1 RMS(Cart)= 0.00322309 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06146 -0.00002 0.00004 -0.00046 -0.00043 2.06104 R2 2.06139 0.00004 0.00001 -0.00090 -0.00089 2.06050 R3 2.06146 -0.00004 0.00001 -0.00112 -0.00111 2.06035 R4 2.89052 0.00005 -0.00006 -0.00044 -0.00050 2.89003 R5 2.06148 -0.00002 0.00005 -0.00085 -0.00080 2.06068 R6 2.06148 0.00001 0.00002 -0.00066 -0.00064 2.06084 R7 2.06148 -0.00001 0.00003 -0.00082 -0.00080 2.06069 R8 2.89063 0.00000 -0.00003 -0.00096 -0.00099 2.88963 R9 2.06150 -0.00002 0.00003 -0.00076 -0.00073 2.06077 R10 2.06150 0.00000 0.00003 -0.00096 -0.00093 2.06057 R11 2.06147 0.00003 0.00003 -0.00070 -0.00067 2.06079 R12 2.89071 0.00000 -0.00001 0.00027 0.00026 2.89097 R13 2.06144 0.00003 0.00002 -0.00058 -0.00056 2.06089 R14 2.06147 0.00004 0.00004 -0.00060 -0.00056 2.06091 R15 2.06142 0.00004 0.00000 -0.00103 -0.00103 2.06038 R16 2.89066 -0.00004 0.00002 0.00003 0.00005 2.89071 A1 1.92756 -0.00001 0.00001 -0.00100 -0.00099 1.92657 A2 1.92730 0.00008 -0.00001 -0.00062 -0.00063 1.92667 A3 1.89360 -0.00007 0.00004 0.00109 0.00112 1.89472 A4 1.92747 0.00002 0.00002 -0.00014 -0.00012 1.92735 A5 1.89338 0.00007 -0.00007 -0.00024 -0.00031 1.89307 A6 1.89354 -0.00009 0.00001 0.00098 0.00100 1.89454 A7 1.92749 0.00005 -0.00009 0.00042 0.00032 1.92781 A8 1.92754 0.00000 -0.00005 0.00133 0.00128 1.92882 A9 1.89325 -0.00002 0.00006 -0.00140 -0.00134 1.89191 A10 1.92757 0.00000 0.00002 0.00104 0.00106 1.92863 A11 1.89364 -0.00009 0.00014 -0.00166 -0.00153 1.89212 A12 1.89334 0.00004 -0.00007 0.00017 0.00010 1.89344 A13 1.92745 0.00000 0.00001 0.00121 0.00122 1.92867 A14 1.92762 -0.00002 -0.00001 -0.00008 -0.00009 1.92754 A15 1.89356 -0.00004 -0.00001 0.00101 0.00100 1.89456 A16 1.92757 -0.00006 -0.00001 -0.00028 -0.00029 1.92727 A17 1.89343 0.00003 0.00004 -0.00146 -0.00142 1.89201 A18 1.89321 0.00009 -0.00002 -0.00043 -0.00045 1.89276 A19 1.92756 -0.00003 -0.00002 0.00052 0.00050 1.92806 A20 1.92758 -0.00003 0.00001 0.00086 0.00086 1.92844 A21 1.89334 0.00005 0.00004 -0.00134 -0.00130 1.89204 A22 1.92753 0.00001 -0.00001 0.00211 0.00210 1.92963 A23 1.89330 0.00002 -0.00003 -0.00101 -0.00105 1.89226 A24 1.89353 -0.00002 0.00001 -0.00126 -0.00125 1.89228 A25 1.91046 0.00004 -0.00003 0.00119 0.00117 1.91163 A26 1.91074 0.00000 0.00005 0.00160 0.00165 1.91239 A27 1.91086 -0.00002 -0.00002 -0.00101 -0.00103 1.90983 A28 1.91049 -0.00002 0.00001 -0.00112 -0.00111 1.90937 A29 1.91073 -0.00002 0.00002 -0.00135 -0.00133 1.90940 A30 1.91052 0.00002 -0.00003 0.00068 0.00066 1.91118 D1 1.04691 0.00002 0.00029 0.00331 0.00360 1.05051 D2 3.14108 0.00002 0.00032 0.00365 0.00397 -3.13814 D3 -1.04764 0.00004 0.00030 0.00485 0.00515 -1.04250 D4 3.14141 0.00001 0.00029 0.00260 0.00289 -3.13888 D5 -1.04760 0.00002 0.00031 0.00294 0.00325 -1.04435 D6 1.04686 0.00003 0.00030 0.00414 0.00443 1.05130 D7 -1.04739 0.00002 0.00028 0.00286 0.00313 -1.04426 D8 1.04678 0.00003 0.00030 0.00320 0.00350 1.05028 D9 3.14124 0.00004 0.00029 0.00440 0.00468 -3.13726 D10 1.04629 0.00002 -0.00016 0.00394 0.00378 1.05007 D11 -1.04804 0.00001 -0.00020 0.00193 0.00172 -1.04632 D12 3.14091 0.00000 -0.00018 0.00260 0.00241 -3.13986 D13 3.14067 0.00003 -0.00015 0.00266 0.00251 -3.14000 D14 1.04635 0.00001 -0.00020 0.00065 0.00045 1.04680 D15 -1.04789 0.00001 -0.00018 0.00133 0.00114 -1.04674 D16 -1.04797 0.00000 -0.00009 0.00305 0.00295 -1.04502 D17 3.14088 -0.00001 -0.00014 0.00104 0.00090 -3.14140 D18 1.04665 -0.00002 -0.00012 0.00171 0.00159 1.04824 D19 1.04661 0.00000 -0.00019 -0.00066 -0.00085 1.04576 D20 3.14077 0.00004 -0.00019 0.00110 0.00091 -3.14151 D21 -1.04806 0.00002 -0.00018 -0.00082 -0.00100 -1.04905 D22 3.14100 -0.00001 -0.00016 0.00054 0.00038 3.14138 D23 -1.04803 0.00003 -0.00016 0.00229 0.00214 -1.04589 D24 1.04633 0.00001 -0.00015 0.00038 0.00023 1.04656 D25 -1.04786 0.00000 -0.00016 -0.00090 -0.00106 -1.04892 D26 1.04630 0.00003 -0.00016 0.00086 0.00070 1.04700 D27 3.14066 0.00001 -0.00016 -0.00105 -0.00121 3.13945 D28 -3.14063 -0.00002 -0.00006 -0.00643 -0.00649 3.13607 D29 1.04817 -0.00004 -0.00002 -0.00644 -0.00647 1.04170 D30 -1.04604 -0.00002 -0.00003 -0.00467 -0.00469 -1.05073 D31 -1.04631 -0.00001 -0.00007 -0.00717 -0.00724 -1.05356 D32 -3.14070 -0.00003 -0.00004 -0.00718 -0.00722 3.13526 D33 1.04828 -0.00001 -0.00004 -0.00541 -0.00545 1.04283 D34 1.04808 0.00000 -0.00010 -0.00595 -0.00605 1.04203 D35 -1.04630 -0.00002 -0.00006 -0.00597 -0.00603 -1.05233 D36 -3.14051 0.00000 -0.00006 -0.00419 -0.00425 3.13842 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.011353 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-9.119817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212727 -0.898076 -0.001611 2 1 0 -0.156576 -1.395463 -0.899244 3 1 0 1.302930 -0.879282 0.000907 4 1 0 -0.161316 -1.399224 0.891514 5 6 0 -1.825712 0.545972 0.000760 6 1 0 -2.170312 0.030518 0.897794 7 1 0 -2.168768 1.581157 0.000501 8 1 0 -2.172410 0.028493 -0.894303 9 6 0 0.212845 1.265710 1.249310 10 1 0 1.303222 1.256266 1.234972 11 1 0 -0.160520 2.290044 1.231333 12 1 0 -0.161033 0.739747 2.128414 13 6 0 0.212135 1.264848 -1.249271 14 1 0 -0.164785 2.288101 -1.233933 15 1 0 1.302542 1.259736 -1.230119 16 1 0 -0.157887 0.734915 -2.127352 17 7 0 -0.296586 0.543959 0.000328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090653 0.000000 3 H 1.090368 1.790774 0.000000 4 H 1.090289 1.790769 1.790960 0.000000 5 C 2.498102 2.713889 3.437986 2.710616 0.000000 6 H 2.711105 3.052524 3.700750 2.465819 1.090464 7 H 3.437749 3.703880 4.255168 3.702221 1.090549 8 H 2.710038 2.468048 3.701817 3.044999 1.090470 9 C 2.499355 3.440146 2.710680 2.714754 2.496520 10 H 2.712840 3.703722 2.466472 3.051960 3.437735 11 H 3.438542 4.257034 3.701387 3.704886 2.707205 12 H 2.712778 3.704842 3.048069 2.470853 2.708434 13 C 2.496978 2.708454 2.711102 3.437980 2.496434 14 H 3.436984 3.698747 3.702882 4.256043 2.705210 15 H 2.711657 3.047718 2.467960 3.703279 3.436640 16 H 2.706065 2.459016 3.044520 3.697041 2.710388 17 N 1.529336 2.142474 2.141044 2.142072 1.529127 6 7 8 9 10 6 H 0.000000 7 H 1.791541 0.000000 8 H 1.792100 1.792053 0.000000 9 C 2.707157 2.707603 3.437329 0.000000 10 H 3.698862 3.699215 4.256907 1.090512 0.000000 11 H 3.042362 2.459783 3.698736 1.090406 1.791996 12 H 2.460616 3.044173 3.699776 1.090525 1.791387 13 C 3.436497 2.707523 2.709360 2.498582 2.713303 14 H 3.696360 2.457549 3.041667 2.711897 3.052085 15 H 4.254375 3.696990 3.701895 2.708329 2.465094 16 H 3.701018 3.047545 2.465308 3.438173 3.702954 17 N 2.140074 2.140291 2.141212 1.529837 2.142688 11 12 13 14 15 11 H 0.000000 12 H 1.791138 0.000000 13 C 2.709852 3.438567 0.000000 14 H 2.465271 3.701728 1.090574 0.000000 15 H 3.043162 3.700295 1.090588 1.791815 0.000000 16 H 3.701243 4.255769 1.090308 1.791824 1.792573 17 N 2.140724 2.141368 1.529698 2.140748 2.140922 16 17 16 H 0.000000 17 N 2.140730 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.213872 0.888330 -0.279614 2 1 0 -2.007020 0.269376 -0.700728 3 1 0 -1.539142 1.334755 0.660496 4 1 0 -0.920653 1.663746 -0.987768 5 6 0 0.479078 -0.635699 -1.305171 6 1 0 0.755024 0.161723 -1.995883 7 1 0 1.342222 -1.264803 -1.084926 8 1 0 -0.334246 -1.233815 -1.717343 9 6 0 1.126378 0.846143 0.596869 10 1 0 0.770190 1.292778 1.525774 11 1 0 1.980302 0.195737 0.788629 12 1 0 1.392903 1.622365 -0.121245 13 6 0 -0.391565 -1.099548 0.988081 14 1 0 0.482914 -1.724979 1.171038 15 1 0 -0.724258 -0.628854 1.913902 16 1 0 -1.196386 -1.688285 0.547147 17 7 0 -0.000281 0.000700 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5236168 4.5187008 4.5158683 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1722784372 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016416276 A.U. after 11 cycles Convg = 0.8069D-08 -V/T = 2.0101 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 0.000094301 0.000086776 0.000046705 2 1 -0.000212787 0.000043889 -0.000181564 3 1 0.000359756 0.000001326 0.000031098 4 1 -0.000164917 -0.000071091 0.000334578 5 6 0.000337885 -0.000022878 0.000149464 6 1 -0.000345046 -0.000165529 0.000170400 7 1 -0.000262910 0.000100260 0.000000640 8 1 -0.000179190 -0.000123474 -0.000190518 9 6 -0.000166200 -0.000337327 -0.000217118 10 1 0.000211275 0.000014498 -0.000113638 11 1 -0.000010291 0.000360531 0.000108722 12 1 -0.000037781 -0.000117874 0.000228768 13 6 0.000054040 0.000055176 0.000599960 14 1 0.000042957 0.000209705 -0.000148497 15 1 0.000182223 0.000044382 -0.000252952 16 1 -0.000005288 -0.000068701 -0.000343049 17 7 0.000101973 -0.000009669 -0.000222999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599960 RMS 0.000199026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000449024 RMS 0.000165276 Search for a local minimum. Step number 16 out of a maximum of 92 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 9 10 11 12 13 14 15 16 DE= -1.59D-05 DEPred=-9.12D-07 R= 1.74D+01 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4090D-02 7.1308D-02 Trust test= 1.74D+01 RLast= 2.38D-02 DXMaxT set to 7.13D-02 ITU= 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00470 0.00799 0.01047 0.04623 Eigenvalues --- 0.05217 0.05245 0.05593 0.05852 0.05971 Eigenvalues --- 0.06063 0.06179 0.06326 0.06395 0.06544 Eigenvalues --- 0.12547 0.12966 0.13747 0.14980 0.15623 Eigenvalues --- 0.15847 0.16086 0.16686 0.17510 0.18450 Eigenvalues --- 0.20194 0.21722 0.23724 0.29099 0.30016 Eigenvalues --- 0.33188 0.35663 0.36215 0.36805 0.37071 Eigenvalues --- 0.37194 0.37239 0.37244 0.37377 0.37702 Eigenvalues --- 0.38347 0.38965 0.44544 0.56306 0.59397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.34956137D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.13581 -0.03434 0.18223 0.50777 0.20853 Iteration 1 RMS(Cart)= 0.00281365 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06104 0.00020 0.00038 0.00015 0.00053 2.06157 R2 2.06050 0.00036 0.00085 0.00012 0.00098 2.06147 R3 2.06035 0.00037 0.00106 0.00009 0.00115 2.06150 R4 2.89003 -0.00003 0.00046 0.00009 0.00055 2.89058 R5 2.06068 0.00032 0.00075 0.00010 0.00085 2.06153 R6 2.06084 0.00018 0.00063 0.00006 0.00069 2.06153 R7 2.06069 0.00027 0.00077 0.00007 0.00084 2.06153 R8 2.88963 0.00045 0.00095 0.00014 0.00109 2.89072 R9 2.06077 0.00021 0.00068 0.00008 0.00077 2.06153 R10 2.06057 0.00034 0.00088 0.00010 0.00097 2.06154 R11 2.06079 0.00025 0.00064 0.00011 0.00075 2.06154 R12 2.89097 -0.00003 -0.00030 0.00014 -0.00016 2.89081 R13 2.06089 0.00017 0.00051 0.00015 0.00066 2.06155 R14 2.06091 0.00018 0.00052 0.00011 0.00063 2.06154 R15 2.06038 0.00031 0.00101 0.00008 0.00109 2.06147 R16 2.89071 0.00032 -0.00012 0.00021 0.00009 2.89080 A1 1.92657 0.00012 0.00098 -0.00009 0.00089 1.92746 A2 1.92667 0.00014 0.00070 -0.00013 0.00057 1.92723 A3 1.89472 -0.00025 -0.00121 0.00010 -0.00112 1.89360 A4 1.92735 0.00004 0.00014 0.00000 0.00014 1.92749 A5 1.89307 0.00010 0.00034 0.00004 0.00038 1.89345 A6 1.89454 -0.00015 -0.00101 0.00008 -0.00093 1.89362 A7 1.92781 -0.00023 -0.00024 0.00000 -0.00024 1.92757 A8 1.92882 -0.00020 -0.00122 0.00012 -0.00110 1.92772 A9 1.89191 0.00033 0.00127 -0.00002 0.00125 1.89316 A10 1.92863 -0.00016 -0.00102 -0.00003 -0.00105 1.92758 A11 1.89212 0.00026 0.00139 -0.00026 0.00113 1.89325 A12 1.89344 0.00003 -0.00008 0.00018 0.00010 1.89355 A13 1.92867 -0.00007 -0.00118 0.00019 -0.00099 1.92769 A14 1.92754 0.00003 0.00014 -0.00016 -0.00002 1.92751 A15 1.89456 -0.00020 -0.00104 0.00009 -0.00095 1.89361 A16 1.92727 -0.00008 0.00037 -0.00022 0.00014 1.92742 A17 1.89201 0.00025 0.00127 0.00010 0.00138 1.89338 A18 1.89276 0.00007 0.00046 0.00001 0.00047 1.89323 A19 1.92806 -0.00020 -0.00039 -0.00016 -0.00055 1.92751 A20 1.92844 -0.00016 -0.00075 -0.00027 -0.00102 1.92743 A21 1.89204 0.00022 0.00118 0.00014 0.00133 1.89336 A22 1.92963 -0.00024 -0.00198 0.00001 -0.00197 1.92766 A23 1.89226 0.00028 0.00086 0.00043 0.00129 1.89355 A24 1.89228 0.00012 0.00119 -0.00014 0.00105 1.89333 A25 1.91163 -0.00013 -0.00112 0.00016 -0.00096 1.91067 A26 1.91239 -0.00010 -0.00156 -0.00014 -0.00170 1.91069 A27 1.90983 0.00012 0.00096 -0.00010 0.00086 1.91069 A28 1.90937 0.00014 0.00108 -0.00008 0.00099 1.91036 A29 1.90940 0.00007 0.00132 -0.00016 0.00116 1.91057 A30 1.91118 -0.00009 -0.00068 0.00033 -0.00035 1.91083 D1 1.05051 -0.00004 -0.00326 -0.00085 -0.00411 1.04640 D2 -3.13814 -0.00001 -0.00358 -0.00094 -0.00452 3.14052 D3 -1.04250 -0.00011 -0.00478 -0.00069 -0.00547 -1.04797 D4 -3.13888 0.00002 -0.00259 -0.00088 -0.00346 3.14084 D5 -1.04435 0.00004 -0.00291 -0.00097 -0.00388 -1.04822 D6 1.05130 -0.00006 -0.00411 -0.00071 -0.00483 1.04647 D7 -1.04426 0.00004 -0.00280 -0.00080 -0.00360 -1.04786 D8 1.05028 0.00006 -0.00313 -0.00089 -0.00402 1.04626 D9 -3.13726 -0.00004 -0.00433 -0.00064 -0.00497 3.14096 D10 1.05007 -0.00012 -0.00360 0.00088 -0.00272 1.04734 D11 -1.04632 0.00000 -0.00166 0.00101 -0.00066 -1.04698 D12 -3.13986 -0.00001 -0.00229 0.00075 -0.00154 -3.14140 D13 -3.14000 -0.00005 -0.00235 0.00071 -0.00164 3.14154 D14 1.04680 0.00007 -0.00042 0.00084 0.00042 1.04722 D15 -1.04674 0.00005 -0.00105 0.00059 -0.00046 -1.04720 D16 -1.04502 -0.00008 -0.00283 0.00064 -0.00219 -1.04721 D17 -3.14140 0.00004 -0.00089 0.00077 -0.00012 -3.14152 D18 1.04824 0.00003 -0.00152 0.00052 -0.00100 1.04724 D19 1.04576 0.00007 0.00105 0.00011 0.00116 1.04693 D20 -3.14151 -0.00007 -0.00062 0.00017 -0.00044 3.14124 D21 -1.04905 0.00004 0.00124 0.00013 0.00137 -1.04769 D22 3.14138 0.00002 -0.00023 0.00046 0.00023 -3.14158 D23 -1.04589 -0.00012 -0.00190 0.00051 -0.00138 -1.04727 D24 1.04656 -0.00001 -0.00004 0.00047 0.00043 1.04699 D25 -1.04892 0.00011 0.00121 0.00025 0.00147 -1.04745 D26 1.04700 -0.00003 -0.00045 0.00031 -0.00014 1.04686 D27 3.13945 0.00008 0.00141 0.00026 0.00167 3.14112 D28 3.13607 0.00002 0.00647 -0.00162 0.00484 3.14091 D29 1.04170 0.00007 0.00643 -0.00166 0.00478 1.04648 D30 -1.05073 -0.00008 0.00473 -0.00166 0.00307 -1.04766 D31 -1.05356 0.00007 0.00718 -0.00148 0.00570 -1.04786 D32 3.13526 0.00012 0.00715 -0.00151 0.00563 3.14090 D33 1.04283 -0.00003 0.00544 -0.00151 0.00393 1.04676 D34 1.04203 0.00002 0.00599 -0.00130 0.00469 1.04672 D35 -1.05233 0.00006 0.00596 -0.00134 0.00462 -1.04771 D36 3.13842 -0.00009 0.00425 -0.00134 0.00292 3.14134 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.008997 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-4.996720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212872 -0.897659 -0.000264 2 1 0 -0.160203 -1.396472 -0.895885 3 1 0 1.303597 -0.878996 -0.001060 4 1 0 -0.158918 -1.396259 0.895968 5 6 0 -1.826603 0.544689 -0.000042 6 1 0 -2.172249 0.027384 0.896068 7 1 0 -2.172198 1.579414 0.000150 8 1 0 -2.172687 0.027555 -0.896083 9 6 0 0.212731 1.265416 1.249222 10 1 0 1.303493 1.255842 1.233554 11 1 0 -0.159684 2.290672 1.233014 12 1 0 -0.160266 0.738587 2.128671 13 6 0 0.212973 1.265833 -1.249018 14 1 0 -0.160024 2.290883 -1.232866 15 1 0 1.303734 1.257054 -1.232607 16 1 0 -0.159175 0.738954 -2.128753 17 7 0 -0.296899 0.544524 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090933 0.000000 3 H 1.090885 1.791983 0.000000 4 H 1.090899 1.791854 1.791974 0.000000 5 C 2.497965 2.710633 3.438754 2.711325 0.000000 6 H 2.710704 3.047423 3.702414 2.465818 1.090912 7 H 3.438670 3.702283 4.257339 3.702758 1.090913 8 H 2.710979 2.465348 3.702357 3.048599 1.090913 9 C 2.498021 3.438925 2.711401 2.710613 2.497797 10 H 2.710964 3.702929 2.466131 3.047334 3.438749 11 H 3.438783 4.257610 3.702827 3.702305 2.710628 12 H 2.710885 3.702217 3.048806 2.465182 2.710294 13 C 2.498017 2.711426 2.710563 3.438895 2.497971 14 H 3.438774 3.702721 3.702387 4.257576 2.710449 15 H 2.711354 3.049212 2.465647 3.702735 3.438850 16 H 2.710606 2.465767 3.047054 3.702441 2.710989 17 N 1.529628 2.142110 2.141961 2.142093 1.529703 6 7 8 9 10 6 H 0.000000 7 H 1.792057 0.000000 8 H 1.792151 1.792066 0.000000 9 C 2.710271 2.710472 3.438728 0.000000 10 H 3.701863 3.702217 4.257683 1.090917 0.000000 11 H 3.047363 2.464966 3.702288 1.090920 1.792139 12 H 2.464385 3.047206 3.701964 1.090920 1.792031 13 C 3.438667 2.710681 2.710953 2.498240 2.711549 14 H 3.702005 2.464824 3.047440 2.711326 3.049004 15 H 4.257441 3.702122 3.702758 2.711057 2.466161 16 H 3.702477 3.048091 2.465724 3.438922 3.702928 17 N 2.141830 2.141902 2.142119 1.529751 2.142209 11 12 13 14 15 11 H 0.000000 12 H 1.791974 0.000000 13 C 2.711025 3.438907 0.000000 14 H 2.465881 3.702642 1.090924 0.000000 15 H 3.047826 3.702741 1.090920 1.792035 0.000000 16 H 3.702608 4.257424 1.090884 1.791954 1.792096 17 N 2.142045 2.141931 1.529747 2.142029 2.142165 16 17 16 H 0.000000 17 N 2.141975 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.312972 1.493593 -0.105776 2 1 0 -1.146070 1.624452 -0.797844 3 1 0 -0.579898 1.862196 0.885643 4 1 0 0.574677 2.007683 -0.477061 5 6 0 0.376652 -0.541116 -1.380221 6 1 0 1.255318 -0.000771 -1.735274 7 1 0 0.596234 -1.605547 -1.286086 8 1 0 -0.465875 -0.384115 -2.055196 9 6 0 1.167914 -0.209147 0.965560 10 1 0 0.883030 0.182004 1.943283 11 1 0 1.377121 -1.277947 1.028855 12 1 0 2.036076 0.326636 0.579119 13 6 0 -1.231597 -0.743387 0.520432 14 1 0 -0.991193 -1.805288 0.588891 15 1 0 -1.485566 -0.346103 1.504186 16 1 0 -2.053308 -0.583246 -0.178977 17 7 0 -0.000076 0.000056 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178268 4.5174614 4.5169267 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1194000263 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016395777 A.U. after 10 cycles Convg = 0.7802D-08 -V/T = 2.0101 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 -0.000000145 -0.000006612 -0.000041832 2 1 0.000015196 0.000038750 0.000005448 3 1 0.000012578 0.000009025 0.000039266 4 1 -0.000003468 0.000011983 0.000000225 5 6 0.000015545 -0.000012434 0.000021178 6 1 0.000004274 0.000005616 -0.000039148 7 1 -0.000018336 -0.000019660 -0.000043869 8 1 -0.000054422 -0.000014347 0.000031980 9 6 -0.000067856 -0.000028066 -0.000025149 10 1 0.000006070 -0.000021040 -0.000019899 11 1 0.000048284 -0.000005978 -0.000015809 12 1 0.000047993 0.000043145 -0.000003124 13 6 -0.000033143 0.000014601 0.000054622 14 1 0.000039500 -0.000016405 0.000033096 15 1 -0.000026371 -0.000014176 -0.000007568 16 1 0.000005358 -0.000003658 0.000007870 17 7 0.000008945 0.000019256 0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067856 RMS 0.000027002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086008 RMS 0.000029115 Search for a local minimum. Step number 17 out of a maximum of 92 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 9 10 11 12 13 14 15 16 17 DE= 2.05D-05 DEPred=-5.00D-06 R=-4.10D+00 Trust test=-4.10D+00 RLast= 2.07D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00306 0.00742 0.01284 0.02660 Eigenvalues --- 0.04566 0.05349 0.05523 0.05867 0.05919 Eigenvalues --- 0.06065 0.06235 0.06291 0.06702 0.07611 Eigenvalues --- 0.09535 0.13204 0.13564 0.14942 0.15275 Eigenvalues --- 0.16028 0.16117 0.17061 0.17253 0.18170 Eigenvalues --- 0.18739 0.22393 0.23898 0.28981 0.32117 Eigenvalues --- 0.34619 0.36219 0.36573 0.36929 0.36974 Eigenvalues --- 0.37219 0.37253 0.37317 0.37526 0.38084 Eigenvalues --- 0.40498 0.43661 0.46875 0.52932 0.76298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.36814437D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36672 0.06677 0.24309 0.08334 0.24008 Iteration 1 RMS(Cart)= 0.00078624 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06157 -0.00003 -0.00009 0.00024 0.00015 2.06172 R2 2.06147 0.00001 -0.00010 0.00010 0.00000 2.06147 R3 2.06150 -0.00001 -0.00008 0.00007 -0.00001 2.06149 R4 2.89058 -0.00004 -0.00006 -0.00025 -0.00031 2.89027 R5 2.06153 -0.00004 -0.00007 0.00018 0.00011 2.06163 R6 2.06153 -0.00001 -0.00008 0.00015 0.00007 2.06160 R7 2.06153 0.00000 -0.00007 0.00020 0.00013 2.06165 R8 2.89072 0.00005 -0.00012 0.00019 0.00007 2.89079 R9 2.06153 0.00000 -0.00007 0.00018 0.00011 2.06164 R10 2.06154 -0.00002 -0.00007 0.00016 0.00009 2.06163 R11 2.06154 -0.00004 -0.00008 0.00017 0.00009 2.06163 R12 2.89081 -0.00005 -0.00007 0.00008 0.00001 2.89082 R13 2.06155 -0.00003 -0.00010 0.00016 0.00006 2.06161 R14 2.06154 -0.00003 -0.00008 0.00019 0.00012 2.06166 R15 2.06147 -0.00001 -0.00009 0.00001 -0.00008 2.06139 R16 2.89080 -0.00009 -0.00011 0.00043 0.00032 2.89112 A1 1.92746 0.00002 0.00003 -0.00006 -0.00003 1.92743 A2 1.92723 0.00002 0.00001 -0.00028 -0.00027 1.92697 A3 1.89360 -0.00003 0.00004 0.00028 0.00033 1.89393 A4 1.92749 0.00000 -0.00002 -0.00009 -0.00011 1.92739 A5 1.89345 -0.00001 -0.00004 -0.00024 -0.00028 1.89317 A6 1.89362 -0.00001 -0.00002 0.00040 0.00037 1.89399 A7 1.92757 0.00000 -0.00003 -0.00029 -0.00032 1.92725 A8 1.92772 -0.00005 -0.00008 -0.00010 -0.00018 1.92755 A9 1.89316 0.00000 0.00003 -0.00010 -0.00007 1.89309 A10 1.92758 -0.00005 0.00002 -0.00006 -0.00004 1.92754 A11 1.89325 0.00003 0.00020 0.00024 0.00044 1.89369 A12 1.89355 0.00007 -0.00014 0.00033 0.00019 1.89374 A13 1.92769 0.00000 -0.00011 0.00034 0.00022 1.92791 A14 1.92751 -0.00002 0.00006 0.00007 0.00013 1.92764 A15 1.89361 -0.00006 0.00000 -0.00004 -0.00004 1.89356 A16 1.92742 -0.00001 0.00005 0.00008 0.00013 1.92755 A17 1.89338 0.00001 -0.00001 -0.00016 -0.00016 1.89322 A18 1.89323 0.00008 0.00001 -0.00031 -0.00030 1.89293 A19 1.92751 0.00000 0.00004 -0.00014 -0.00010 1.92741 A20 1.92743 0.00002 0.00011 0.00015 0.00026 1.92769 A21 1.89336 -0.00002 -0.00006 -0.00007 -0.00013 1.89323 A22 1.92766 0.00000 -0.00001 0.00029 0.00029 1.92795 A23 1.89355 -0.00001 -0.00016 -0.00009 -0.00025 1.89330 A24 1.89333 0.00001 0.00007 -0.00016 -0.00009 1.89324 A25 1.91067 -0.00002 -0.00011 0.00018 0.00007 1.91074 A26 1.91069 -0.00001 0.00009 0.00006 0.00015 1.91083 A27 1.91069 0.00002 0.00009 -0.00014 -0.00005 1.91063 A28 1.91036 0.00005 0.00005 -0.00022 -0.00017 1.91020 A29 1.91057 0.00001 0.00004 0.00013 0.00017 1.91074 A30 1.91083 -0.00005 -0.00016 0.00000 -0.00017 1.91066 D1 1.04640 0.00000 0.00062 0.00106 0.00168 1.04808 D2 3.14052 0.00005 0.00068 0.00093 0.00161 -3.14105 D3 -1.04797 -0.00001 0.00058 0.00088 0.00146 -1.04650 D4 3.14084 0.00001 0.00065 0.00102 0.00167 -3.14067 D5 -1.04822 0.00006 0.00071 0.00089 0.00160 -1.04662 D6 1.04647 0.00000 0.00061 0.00084 0.00145 1.04793 D7 -1.04786 0.00000 0.00059 0.00100 0.00160 -1.04626 D8 1.04626 0.00004 0.00065 0.00088 0.00153 1.04779 D9 3.14096 -0.00002 0.00055 0.00082 0.00138 -3.14085 D10 1.04734 0.00000 -0.00049 0.00113 0.00063 1.04798 D11 -1.04698 -0.00001 -0.00057 0.00108 0.00051 -1.04646 D12 -3.14140 0.00002 -0.00043 0.00114 0.00071 -3.14068 D13 3.14154 0.00001 -0.00040 0.00086 0.00046 -3.14118 D14 1.04722 0.00000 -0.00048 0.00082 0.00034 1.04756 D15 -1.04720 0.00003 -0.00033 0.00087 0.00054 -1.04666 D16 -1.04721 0.00002 -0.00034 0.00111 0.00078 -1.04643 D17 -3.14152 0.00000 -0.00041 0.00107 0.00066 -3.14087 D18 1.04724 0.00003 -0.00027 0.00113 0.00086 1.04809 D19 1.04693 -0.00001 -0.00014 0.00025 0.00011 1.04703 D20 3.14124 -0.00001 -0.00018 0.00036 0.00018 3.14142 D21 -1.04769 0.00001 -0.00020 0.00039 0.00019 -1.04750 D22 -3.14158 -0.00004 -0.00028 0.00054 0.00026 -3.14133 D23 -1.04727 -0.00003 -0.00033 0.00066 0.00033 -1.04695 D24 1.04699 -0.00002 -0.00034 0.00068 0.00034 1.04733 D25 -1.04745 0.00000 -0.00022 0.00037 0.00015 -1.04730 D26 1.04686 0.00000 -0.00027 0.00049 0.00022 1.04708 D27 3.14112 0.00002 -0.00028 0.00051 0.00023 3.14135 D28 3.14091 0.00003 0.00087 0.00040 0.00126 -3.14101 D29 1.04648 0.00004 0.00092 0.00019 0.00111 1.04759 D30 -1.04766 0.00000 0.00093 0.00038 0.00131 -1.04635 D31 -1.04786 0.00002 0.00079 0.00014 0.00093 -1.04693 D32 3.14090 0.00002 0.00084 -0.00007 0.00077 -3.14152 D33 1.04676 -0.00002 0.00085 0.00012 0.00097 1.04773 D34 1.04672 0.00001 0.00073 0.00035 0.00107 1.04780 D35 -1.04771 0.00002 0.00078 0.00014 0.00092 -1.04679 D36 3.14134 -0.00002 0.00079 0.00033 0.00112 -3.14073 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.688133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212859 -0.897570 -0.000340 2 1 0 -0.158805 -1.396261 -0.896716 3 1 0 1.303577 -0.878572 0.000397 4 1 0 -0.159917 -1.396965 0.895034 5 6 0 -1.826636 0.544676 0.000191 6 1 0 -2.172091 0.027948 0.896777 7 1 0 -2.172651 1.579299 -0.000069 8 1 0 -2.173120 0.026830 -0.895365 9 6 0 0.212750 1.265556 1.249057 10 1 0 1.303569 1.256160 1.233218 11 1 0 -0.160083 2.290707 1.232717 12 1 0 -0.160175 0.738478 2.128448 13 6 0 0.213087 1.265823 -1.249177 14 1 0 -0.158917 2.291256 -1.232273 15 1 0 1.303906 1.256077 -1.232963 16 1 0 -0.159962 0.739535 -2.128828 17 7 0 -0.296896 0.544446 -0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091015 0.000000 3 H 1.090885 1.792031 0.000000 4 H 1.090894 1.791750 1.791904 0.000000 5 C 2.497922 2.711704 3.438586 2.710842 0.000000 6 H 2.710976 3.049313 3.702100 2.465608 1.090969 7 H 3.438828 3.703176 4.257382 3.702763 1.090950 8 H 2.710808 2.466304 3.702643 3.047245 1.090980 9 C 2.498021 3.439137 2.710414 2.711684 2.497685 10 H 2.711064 3.702768 2.465143 3.048808 3.438713 11 H 3.438696 4.257725 3.702060 3.703101 2.710193 12 H 2.710636 3.702530 3.047298 2.466055 2.710005 13 C 2.497972 2.710946 2.710911 3.439071 2.498288 14 H 3.438676 3.702753 3.702186 4.257747 2.711235 15 H 2.710708 3.047536 2.465340 3.702671 3.439048 16 H 2.711009 2.465710 3.048576 3.702481 2.710811 17 N 1.529464 2.142269 2.141611 2.142223 1.529740 6 7 8 9 10 6 H 0.000000 7 H 1.791933 0.000000 8 H 1.792142 1.792126 0.000000 9 C 2.709842 2.710884 3.438803 0.000000 10 H 3.701610 3.702638 4.257873 1.090975 0.000000 11 H 3.046492 2.465014 3.702188 1.090966 1.792363 12 H 2.463671 3.047561 3.701599 1.090969 1.792199 13 C 3.438972 2.711141 2.711877 2.498234 2.711370 14 H 3.702471 2.465834 3.049287 2.710571 3.047775 15 H 4.257540 3.702829 3.703340 2.711297 2.466180 16 H 3.702608 3.047579 2.466209 3.438854 3.702995 17 N 2.141852 2.142284 2.142341 1.529757 2.142224 11 12 13 14 15 11 H 0.000000 12 H 1.792136 0.000000 13 C 2.710985 3.438861 0.000000 14 H 2.464991 3.702103 1.090956 0.000000 15 H 3.048491 3.702772 1.090982 1.792051 0.000000 16 H 3.702178 4.257276 1.090840 1.792108 1.792288 17 N 2.141963 2.141751 1.529915 2.142105 2.142175 16 17 16 H 0.000000 17 N 2.142021 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.550718 1.397866 0.287049 2 1 0 -1.069648 1.755422 -0.603558 3 1 0 -1.241058 1.331205 1.129079 4 1 0 0.284526 2.055981 0.530570 5 6 0 0.973302 0.067354 -1.178118 6 1 0 1.789363 0.741540 -0.914053 7 1 0 1.355472 -0.936455 -1.369130 8 1 0 0.435969 0.442805 -2.050212 9 6 0 0.732418 -0.523562 1.236674 10 1 0 0.025038 -0.565035 2.066204 11 1 0 1.118015 -1.519550 1.014126 12 1 0 1.551341 0.159152 1.467930 13 6 0 -1.155045 -0.941873 -0.345625 14 1 0 -0.744817 -1.932613 -0.546455 15 1 0 -1.838264 -0.977638 0.504183 16 1 0 -1.664787 -0.554275 -1.228724 17 7 0 -0.000126 0.000108 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179935 4.5172425 4.5166867 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1163455559 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016402906 A.U. after 10 cycles Convg = 0.5911D-08 -V/T = 2.0101 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 0.000016531 -0.000120182 0.000024171 2 1 0.000036223 0.000077109 0.000004497 3 1 0.000029614 0.000006133 -0.000040890 4 1 -0.000008300 0.000039287 -0.000002613 5 6 0.000004480 -0.000013244 0.000057068 6 1 -0.000086623 -0.000005502 -0.000085494 7 1 0.000005582 -0.000050415 -0.000022903 8 1 0.000060133 0.000017131 0.000042771 9 6 -0.000069825 -0.000078302 0.000022121 10 1 -0.000065845 0.000038226 0.000023699 11 1 0.000085298 -0.000034164 0.000053124 12 1 0.000091246 0.000052224 0.000007324 13 6 0.000047454 0.000102176 0.000055918 14 1 -0.000030114 -0.000094713 0.000015660 15 1 -0.000130049 -0.000071062 0.000042531 16 1 -0.000020466 -0.000021083 0.000043607 17 7 0.000034660 0.000156379 -0.000240590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240590 RMS 0.000067178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213087 RMS 0.000056151 Search for a local minimum. Step number 18 out of a maximum of 92 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 9 10 11 12 13 14 15 16 17 18 DE= -7.13D-06 DEPred=-1.69D-07 R= 4.22D+01 SS= 1.41D+00 RLast= 6.14D-03 DXNew= 8.4090D-02 1.8419D-02 Trust test= 4.22D+01 RLast= 6.14D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00501 0.00687 0.00834 0.03338 Eigenvalues --- 0.04856 0.05392 0.05493 0.05930 0.06050 Eigenvalues --- 0.06227 0.06258 0.06590 0.06887 0.07580 Eigenvalues --- 0.08373 0.12295 0.13330 0.15166 0.15849 Eigenvalues --- 0.16109 0.16313 0.17340 0.17795 0.20320 Eigenvalues --- 0.22184 0.23001 0.25208 0.27375 0.31020 Eigenvalues --- 0.35340 0.36043 0.36842 0.36895 0.37177 Eigenvalues --- 0.37228 0.37277 0.37494 0.37520 0.38944 Eigenvalues --- 0.41004 0.43894 0.48441 0.55645 0.76674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.48099208D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12226 0.17999 0.07459 0.30339 0.31977 Iteration 1 RMS(Cart)= 0.00061073 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06172 -0.00005 -0.00017 -0.00010 -0.00026 2.06146 R2 2.06147 0.00002 -0.00009 0.00002 -0.00007 2.06140 R3 2.06149 -0.00001 -0.00008 0.00003 -0.00005 2.06144 R4 2.89027 0.00002 0.00002 0.00024 0.00025 2.89052 R5 2.06163 -0.00004 -0.00010 -0.00005 -0.00015 2.06148 R6 2.06160 -0.00004 -0.00018 0.00002 -0.00016 2.06144 R7 2.06165 -0.00006 -0.00018 -0.00002 -0.00020 2.06145 R8 2.89079 0.00002 -0.00041 0.00010 -0.00031 2.89048 R9 2.06164 -0.00006 -0.00014 -0.00004 -0.00018 2.06147 R10 2.06163 -0.00006 -0.00011 -0.00003 -0.00014 2.06149 R11 2.06163 -0.00006 -0.00013 -0.00002 -0.00015 2.06149 R12 2.89082 0.00009 -0.00021 0.00003 -0.00018 2.89064 R13 2.06161 -0.00009 -0.00014 -0.00003 -0.00017 2.06144 R14 2.06166 -0.00013 -0.00014 -0.00004 -0.00018 2.06148 R15 2.06139 -0.00001 -0.00008 0.00009 0.00001 2.06140 R16 2.89112 -0.00021 -0.00045 -0.00018 -0.00063 2.89049 A1 1.92743 0.00000 0.00011 0.00001 0.00012 1.92755 A2 1.92697 0.00006 0.00021 0.00022 0.00043 1.92739 A3 1.89393 -0.00006 -0.00011 -0.00030 -0.00041 1.89352 A4 1.92739 0.00003 0.00011 0.00002 0.00013 1.92752 A5 1.89317 0.00002 0.00002 0.00025 0.00027 1.89344 A6 1.89399 -0.00005 -0.00036 -0.00021 -0.00057 1.89342 A7 1.92725 -0.00004 0.00009 0.00020 0.00029 1.92754 A8 1.92755 -0.00005 0.00000 -0.00001 -0.00001 1.92753 A9 1.89309 0.00018 0.00022 0.00003 0.00025 1.89333 A10 1.92754 0.00001 0.00013 -0.00011 0.00002 1.92756 A11 1.89369 0.00000 0.00007 -0.00017 -0.00010 1.89359 A12 1.89374 -0.00010 -0.00051 0.00006 -0.00045 1.89329 A13 1.92791 -0.00008 -0.00027 -0.00022 -0.00049 1.92742 A14 1.92764 -0.00007 -0.00004 0.00000 -0.00004 1.92760 A15 1.89356 0.00000 0.00000 -0.00005 -0.00005 1.89352 A16 1.92755 -0.00006 -0.00016 0.00001 -0.00015 1.92740 A17 1.89322 0.00009 0.00025 -0.00002 0.00023 1.89346 A18 1.89293 0.00012 0.00023 0.00029 0.00052 1.89345 A19 1.92741 0.00009 0.00007 0.00011 0.00017 1.92758 A20 1.92769 0.00003 -0.00014 -0.00003 -0.00017 1.92753 A21 1.89323 -0.00002 0.00009 0.00005 0.00014 1.89337 A22 1.92795 0.00005 -0.00024 -0.00016 -0.00040 1.92755 A23 1.89330 -0.00009 0.00010 -0.00007 0.00004 1.89334 A24 1.89324 -0.00007 0.00013 0.00010 0.00023 1.89347 A25 1.91074 0.00001 -0.00027 -0.00004 -0.00031 1.91043 A26 1.91083 -0.00005 0.00001 -0.00001 0.00000 1.91084 A27 1.91063 0.00001 0.00019 0.00001 0.00020 1.91083 A28 1.91020 0.00007 0.00025 0.00009 0.00034 1.91054 A29 1.91074 -0.00006 -0.00014 0.00002 -0.00012 1.91062 A30 1.91066 0.00003 -0.00004 -0.00007 -0.00011 1.91054 D1 1.04808 -0.00003 -0.00011 0.00029 0.00019 1.04827 D2 -3.14105 0.00003 0.00005 0.00037 0.00042 -3.14064 D3 -1.04650 0.00003 0.00012 0.00028 0.00040 -1.04610 D4 -3.14067 -0.00006 -0.00002 0.00027 0.00025 -3.14042 D5 -1.04662 0.00000 0.00013 0.00035 0.00048 -1.04614 D6 1.04793 0.00001 0.00020 0.00026 0.00046 1.04839 D7 -1.04626 -0.00003 -0.00008 0.00032 0.00024 -1.04603 D8 1.04779 0.00002 0.00007 0.00040 0.00047 1.04825 D9 -3.14085 0.00003 0.00014 0.00031 0.00045 -3.14040 D10 1.04798 -0.00002 -0.00137 0.00035 -0.00102 1.04695 D11 -1.04646 -0.00001 -0.00138 0.00033 -0.00105 -1.04751 D12 -3.14068 -0.00004 -0.00139 0.00035 -0.00104 3.14146 D13 -3.14118 0.00003 -0.00110 0.00051 -0.00059 3.14141 D14 1.04756 0.00005 -0.00111 0.00050 -0.00061 1.04695 D15 -1.04666 0.00001 -0.00112 0.00051 -0.00061 -1.04727 D16 -1.04643 -0.00001 -0.00120 0.00031 -0.00089 -1.04732 D17 -3.14087 0.00000 -0.00121 0.00030 -0.00091 3.14141 D18 1.04809 -0.00003 -0.00122 0.00032 -0.00091 1.04719 D19 1.04703 0.00000 -0.00047 0.00012 -0.00035 1.04669 D20 3.14142 0.00003 -0.00064 0.00012 -0.00052 3.14090 D21 -1.04750 0.00001 -0.00068 0.00016 -0.00052 -1.04802 D22 -3.14133 -0.00003 -0.00065 -0.00018 -0.00083 3.14103 D23 -1.04695 -0.00001 -0.00081 -0.00019 -0.00100 -1.04795 D24 1.04733 -0.00003 -0.00086 -0.00015 -0.00101 1.04632 D25 -1.04730 0.00002 -0.00056 -0.00001 -0.00057 -1.04787 D26 1.04708 0.00004 -0.00073 -0.00001 -0.00074 1.04634 D27 3.14135 0.00002 -0.00078 0.00003 -0.00075 3.14060 D28 -3.14101 -0.00001 -0.00022 0.00019 -0.00002 -3.14103 D29 1.04759 0.00001 0.00008 0.00022 0.00031 1.04790 D30 -1.04635 -0.00005 -0.00011 0.00014 0.00003 -1.04632 D31 -1.04693 0.00003 -0.00002 0.00031 0.00029 -1.04664 D32 -3.14152 0.00005 0.00028 0.00034 0.00062 -3.14090 D33 1.04773 -0.00001 0.00008 0.00026 0.00034 1.04807 D34 1.04780 0.00000 -0.00018 0.00014 -0.00004 1.04776 D35 -1.04679 0.00002 0.00012 0.00017 0.00029 -1.04650 D36 -3.14073 -0.00004 -0.00007 0.00009 0.00002 -3.14072 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002330 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-4.199508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212802 -0.897653 -0.000237 2 1 0 -0.158810 -1.395829 -0.896751 3 1 0 1.303489 -0.879014 0.000858 4 1 0 -0.160564 -1.396561 0.895127 5 6 0 -1.826486 0.544367 0.000111 6 1 0 -2.172124 0.026715 0.895995 7 1 0 -2.172634 1.578858 0.000429 8 1 0 -2.172259 0.027202 -0.895985 9 6 0 0.212903 1.265652 1.248916 10 1 0 1.303625 1.255853 1.233076 11 1 0 -0.159025 2.291051 1.232337 12 1 0 -0.160135 0.739418 2.128669 13 6 0 0.212721 1.265877 -1.248866 14 1 0 -0.159239 2.291231 -1.231950 15 1 0 1.303448 1.255937 -1.233022 16 1 0 -0.160307 0.739796 -2.128658 17 7 0 -0.296911 0.544521 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090877 0.000000 3 H 1.090846 1.791959 0.000000 4 H 1.090865 1.791878 1.791932 0.000000 5 C 2.497623 2.711063 3.438424 2.709900 0.000000 6 H 2.710270 3.048114 3.701554 2.464161 1.090889 7 H 3.438520 3.702591 4.257295 3.701626 1.090867 8 H 2.710395 2.465561 3.702212 3.046654 1.090874 9 C 2.498053 3.438828 2.710464 2.711461 2.497774 10 H 2.710820 3.702201 2.464958 3.048501 3.438606 11 H 3.438798 4.257476 3.701999 3.702999 2.711036 12 H 2.711332 3.703031 3.047801 2.466583 2.710264 13 C 2.497987 2.710480 2.711483 3.438695 2.497777 14 H 3.438680 3.702266 3.702680 4.257261 2.710945 15 H 2.710576 3.046825 2.465862 3.702445 3.438523 16 H 2.711204 2.465459 3.049275 3.702336 2.710351 17 N 1.529599 2.141984 2.141899 2.141899 1.529575 6 7 8 9 10 6 H 0.000000 7 H 1.791979 0.000000 8 H 1.791980 1.791981 0.000000 9 C 2.710697 2.710647 3.438511 0.000000 10 H 3.702059 3.702450 4.257259 1.090881 0.000000 11 H 3.048429 2.465652 3.702415 1.090894 1.791921 12 H 2.464860 3.047002 3.701949 1.090891 1.792033 13 C 3.438524 2.710833 2.710530 2.497782 2.711127 14 H 3.702418 2.465764 3.048106 2.710166 3.047677 15 H 4.257148 3.702544 3.701881 2.710978 2.466099 16 H 3.701948 3.047376 2.464797 3.438578 3.702792 17 N 2.141833 2.142007 2.141786 1.529660 2.142035 11 12 13 14 15 11 H 0.000000 12 H 1.791920 0.000000 13 C 2.710267 3.438593 0.000000 14 H 2.464287 3.701606 1.090867 0.000000 15 H 3.047669 3.702679 1.090887 1.792007 0.000000 16 H 3.701714 4.257327 1.090846 1.791937 1.791966 17 N 2.142000 2.141994 1.529582 2.141852 2.141841 16 17 16 H 0.000000 17 N 2.141906 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.227305 0.031334 0.912471 2 1 0 -1.919177 -0.747406 0.588603 3 1 0 -0.901160 -0.150997 1.937327 4 1 0 -1.694261 1.013781 0.830391 5 6 0 -0.432468 0.255219 -1.444695 6 1 0 -0.909344 1.235069 -1.494911 7 1 0 0.453418 0.229642 -2.080732 8 1 0 -1.135040 -0.525885 -1.738423 9 6 0 0.987407 1.083969 0.435731 10 1 0 1.284383 0.887291 1.466820 11 1 0 1.855228 1.046822 -0.224235 12 1 0 0.492590 2.053230 0.360008 13 6 0 0.672386 -1.370530 0.096449 14 1 0 1.544382 -1.374753 -0.558987 15 1 0 0.973228 -1.536063 1.131886 16 1 0 -0.044311 -2.130346 -0.218146 17 7 0 -0.000008 -0.000048 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5185097 4.5178782 4.5175183 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1316265151 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016394980 A.U. after 11 cycles Convg = 0.9048D-08 -V/T = 2.0101 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 0.000027034 -0.000015139 0.000036282 2 1 0.000010643 0.000025587 -0.000020297 3 1 0.000009423 0.000022344 -0.000008547 4 1 -0.000008188 0.000009253 -0.000008349 5 6 -0.000019222 0.000019312 -0.000017984 6 1 -0.000013534 0.000001093 -0.000010856 7 1 -0.000041428 -0.000003395 0.000035458 8 1 -0.000021742 -0.000013592 0.000009330 9 6 -0.000034347 0.000007557 -0.000009799 10 1 0.000018735 -0.000004636 0.000015070 11 1 0.000011457 0.000002619 0.000015331 12 1 0.000018388 0.000002236 -0.000006871 13 6 -0.000009378 -0.000020953 0.000100884 14 1 0.000038957 0.000033598 -0.000062900 15 1 0.000021369 0.000043207 -0.000045098 16 1 0.000001193 -0.000017432 -0.000014758 17 7 -0.000009360 -0.000091660 -0.000006895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100884 RMS 0.000028989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113467 RMS 0.000027015 Search for a local minimum. Step number 19 out of a maximum of 92 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 9 10 11 12 13 14 15 16 17 18 19 DE= 7.93D-06 DEPred=-4.20D-07 R=-1.89D+01 Trust test=-1.89D+01 RLast= 4.11D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00500 0.00535 0.01024 0.03330 Eigenvalues --- 0.04896 0.05310 0.05419 0.05539 0.06062 Eigenvalues --- 0.06131 0.06256 0.06653 0.06990 0.07789 Eigenvalues --- 0.09323 0.11181 0.13644 0.15211 0.15554 Eigenvalues --- 0.16094 0.17323 0.18398 0.19632 0.20039 Eigenvalues --- 0.22484 0.23557 0.25438 0.28133 0.33313 Eigenvalues --- 0.35058 0.36412 0.36600 0.36967 0.37139 Eigenvalues --- 0.37231 0.37281 0.37358 0.37877 0.38704 Eigenvalues --- 0.39509 0.45899 0.54918 0.59992 0.80581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.90292779D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95336 0.11219 -0.21003 -0.01876 0.16324 Iteration 1 RMS(Cart)= 0.00066000 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06146 0.00000 0.00002 0.00005 0.00007 2.06152 R2 2.06140 0.00001 0.00001 0.00003 0.00003 2.06143 R3 2.06144 -0.00001 0.00002 -0.00002 -0.00001 2.06143 R4 2.89052 -0.00003 -0.00003 -0.00010 -0.00013 2.89039 R5 2.06148 -0.00001 0.00002 -0.00001 0.00001 2.06149 R6 2.06144 0.00001 0.00002 -0.00008 -0.00007 2.06137 R7 2.06145 0.00000 0.00003 -0.00004 -0.00002 2.06144 R8 2.89048 0.00010 0.00002 -0.00005 -0.00003 2.89045 R9 2.06147 0.00002 0.00002 -0.00002 0.00001 2.06147 R10 2.06149 0.00000 0.00002 -0.00003 0.00000 2.06149 R11 2.06149 -0.00001 0.00002 -0.00003 -0.00002 2.06147 R12 2.89064 0.00002 -0.00001 0.00002 0.00001 2.89065 R13 2.06144 0.00001 0.00001 -0.00004 -0.00004 2.06141 R14 2.06148 0.00002 0.00002 -0.00003 -0.00001 2.06147 R15 2.06140 0.00002 0.00001 -0.00006 -0.00005 2.06135 R16 2.89049 0.00005 0.00003 -0.00006 -0.00003 2.89046 A1 1.92755 0.00001 0.00002 -0.00013 -0.00011 1.92744 A2 1.92739 0.00002 -0.00002 0.00001 -0.00001 1.92739 A3 1.89352 -0.00003 0.00002 -0.00001 0.00000 1.89353 A4 1.92752 0.00002 -0.00001 0.00000 -0.00001 1.92751 A5 1.89344 -0.00002 -0.00004 -0.00002 -0.00006 1.89338 A6 1.89342 0.00000 0.00002 0.00016 0.00018 1.89360 A7 1.92754 -0.00004 -0.00005 -0.00029 -0.00035 1.92719 A8 1.92753 -0.00002 -0.00006 -0.00017 -0.00023 1.92730 A9 1.89333 0.00001 0.00002 0.00027 0.00030 1.89363 A10 1.92756 -0.00002 -0.00002 0.00003 0.00001 1.92757 A11 1.89359 0.00005 0.00012 0.00019 0.00031 1.89390 A12 1.89329 0.00003 0.00000 -0.00002 -0.00001 1.89327 A13 1.92742 -0.00001 -0.00002 -0.00004 -0.00006 1.92736 A14 1.92760 -0.00002 0.00003 -0.00019 -0.00017 1.92744 A15 1.89352 0.00001 -0.00003 0.00001 -0.00002 1.89350 A16 1.92740 -0.00001 0.00004 -0.00018 -0.00013 1.92727 A17 1.89346 0.00003 0.00001 0.00015 0.00016 1.89361 A18 1.89345 0.00000 -0.00004 0.00027 0.00023 1.89368 A19 1.92758 -0.00008 -0.00002 -0.00008 -0.00010 1.92749 A20 1.92753 -0.00003 0.00003 -0.00008 -0.00005 1.92748 A21 1.89337 0.00011 0.00001 0.00032 0.00032 1.89370 A22 1.92755 -0.00003 -0.00002 -0.00006 -0.00008 1.92747 A23 1.89334 0.00007 -0.00003 0.00020 0.00016 1.89350 A24 1.89347 -0.00004 0.00004 -0.00028 -0.00025 1.89322 A25 1.91043 0.00002 -0.00003 0.00000 -0.00004 1.91039 A26 1.91084 -0.00001 -0.00001 -0.00003 -0.00004 1.91079 A27 1.91083 -0.00003 0.00003 -0.00023 -0.00020 1.91064 A28 1.91054 -0.00001 0.00001 0.00015 0.00017 1.91071 A29 1.91062 0.00002 0.00007 0.00002 0.00008 1.91070 A30 1.91054 0.00001 -0.00006 0.00009 0.00002 1.91057 D1 1.04827 0.00002 0.00011 0.00130 0.00141 1.04968 D2 -3.14064 0.00001 0.00009 0.00147 0.00157 -3.13907 D3 -1.04610 0.00000 0.00003 0.00142 0.00145 -1.04465 D4 -3.14042 0.00000 0.00013 0.00112 0.00125 -3.13917 D5 -1.04614 0.00000 0.00011 0.00129 0.00141 -1.04474 D6 1.04839 -0.00001 0.00005 0.00124 0.00129 1.04968 D7 -1.04603 0.00001 0.00010 0.00121 0.00131 -1.04472 D8 1.04825 0.00001 0.00009 0.00138 0.00146 1.04972 D9 -3.14040 0.00000 0.00002 0.00132 0.00135 -3.13905 D10 1.04695 0.00000 -0.00013 -0.00036 -0.00050 1.04646 D11 -1.04751 0.00000 -0.00010 -0.00042 -0.00052 -1.04803 D12 3.14146 -0.00002 -0.00008 -0.00063 -0.00071 3.14075 D13 3.14141 -0.00001 -0.00011 -0.00045 -0.00056 3.14085 D14 1.04695 -0.00001 -0.00008 -0.00051 -0.00059 1.04636 D15 -1.04727 -0.00003 -0.00006 -0.00072 -0.00077 -1.04804 D16 -1.04732 0.00001 -0.00007 -0.00031 -0.00038 -1.04770 D17 3.14141 0.00001 -0.00004 -0.00037 -0.00041 3.14100 D18 1.04719 0.00000 -0.00002 -0.00058 -0.00059 1.04659 D19 1.04669 -0.00002 -0.00001 -0.00041 -0.00041 1.04627 D20 3.14090 -0.00001 -0.00005 -0.00033 -0.00038 3.14052 D21 -1.04802 0.00001 0.00000 -0.00016 -0.00016 -1.04818 D22 3.14103 -0.00002 -0.00004 -0.00036 -0.00040 3.14062 D23 -1.04795 -0.00001 -0.00008 -0.00029 -0.00037 -1.04832 D24 1.04632 0.00002 -0.00003 -0.00012 -0.00015 1.04617 D25 -1.04787 -0.00001 0.00000 -0.00034 -0.00034 -1.04821 D26 1.04634 0.00000 -0.00004 -0.00026 -0.00031 1.04603 D27 3.14060 0.00003 0.00001 -0.00009 -0.00009 3.14052 D28 -3.14103 0.00001 0.00044 0.00025 0.00069 -3.14034 D29 1.04790 -0.00001 0.00042 0.00038 0.00080 1.04870 D30 -1.04632 -0.00001 0.00041 0.00012 0.00053 -1.04579 D31 -1.04664 0.00002 0.00041 0.00044 0.00085 -1.04579 D32 -3.14090 0.00000 0.00039 0.00057 0.00096 -3.13994 D33 1.04807 0.00000 0.00037 0.00032 0.00069 1.04876 D34 1.04776 0.00000 0.00038 0.00032 0.00071 1.04846 D35 -1.04650 -0.00001 0.00036 0.00045 0.00082 -1.04568 D36 -3.14072 -0.00002 0.00035 0.00020 0.00055 -3.14017 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.341445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212839 -0.897450 -0.000190 2 1 0 -0.157565 -1.395253 -0.897453 3 1 0 1.303538 -0.878647 0.002173 4 1 0 -0.161469 -1.396956 0.894442 5 6 0 -1.826547 0.544259 0.000214 6 1 0 -2.172405 0.026159 0.895763 7 1 0 -2.173138 1.578564 0.001129 8 1 0 -2.172257 0.027399 -0.896071 9 6 0 0.213004 1.265793 1.248887 10 1 0 1.303728 1.255693 1.233043 11 1 0 -0.158580 2.291316 1.232305 12 1 0 -0.159999 0.739915 2.128856 13 6 0 0.212640 1.265749 -1.248910 14 1 0 -0.158565 2.291359 -1.232113 15 1 0 1.303364 1.255135 -1.233660 16 1 0 -0.161105 0.739778 -2.128429 17 7 0 -0.296987 0.544610 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090912 0.000000 3 H 1.090864 1.791936 0.000000 4 H 1.090861 1.791900 1.791936 0.000000 5 C 2.497523 2.711644 3.438328 2.709325 0.000000 6 H 2.710198 3.048871 3.701264 2.463558 1.090895 7 H 3.438537 3.703184 4.257366 3.701154 1.090832 8 H 2.710467 2.466358 3.702555 3.045979 1.090866 9 C 2.497962 3.438788 2.709646 2.712212 2.497912 10 H 2.710522 3.701609 2.463828 3.049262 3.438696 11 H 3.438782 4.257542 3.701308 3.703715 2.711526 12 H 2.711606 3.703713 3.047041 2.467791 2.710494 13 C 2.497746 2.709521 2.711771 3.438591 2.497828 14 H 3.438616 3.701770 3.702721 4.257453 2.711670 15 H 2.710040 3.044980 2.465828 3.702450 3.438625 16 H 2.711042 2.464481 3.050236 3.701807 2.709806 17 N 1.529530 2.141952 2.141809 2.141971 1.529560 6 7 8 9 10 6 H 0.000000 7 H 1.791740 0.000000 8 H 1.791835 1.791950 0.000000 9 C 2.711377 2.710793 3.438595 0.000000 10 H 3.702568 3.702763 4.257265 1.090885 0.000000 11 H 3.049539 2.466223 3.702729 1.090893 1.791887 12 H 2.465713 3.046848 3.702303 1.090883 1.791927 13 C 3.438698 2.711529 2.710303 2.497797 2.711211 14 H 3.703315 2.467280 3.048507 2.710204 3.047606 15 H 4.257440 3.703429 3.701520 2.711464 2.466704 16 H 3.701394 3.047435 2.463924 3.438446 3.702890 17 N 2.142042 2.142196 2.141756 1.529664 2.142028 11 12 13 14 15 11 H 0.000000 12 H 1.791829 0.000000 13 C 2.710354 3.438701 0.000000 14 H 2.464418 3.701769 1.090849 0.000000 15 H 3.048268 3.703161 1.090883 1.791926 0.000000 16 H 3.701595 4.257285 1.090818 1.791868 1.791891 17 N 2.142119 2.142164 1.529568 2.142063 2.141945 16 17 16 H 0.000000 17 N 2.141689 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.822282 -0.189737 1.275637 2 1 0 -1.727771 -0.743848 1.024360 3 1 0 -0.221284 -0.748099 1.994676 4 1 0 -1.075802 0.793860 1.673434 5 6 0 -0.821714 0.784734 -1.023934 6 1 0 -1.073750 1.755451 -0.594705 7 1 0 -0.221378 0.911689 -1.925818 8 1 0 -1.728066 0.219745 -1.245972 9 6 0 1.278894 0.772683 0.327682 10 1 0 1.851278 0.200149 1.058854 11 1 0 1.852731 0.897902 -0.591599 12 1 0 1.000667 1.744361 0.738117 13 6 0 0.365132 -1.367693 -0.579410 14 1 0 0.951446 -1.214068 -1.486375 15 1 0 0.948497 -1.913556 0.163384 16 1 0 -0.557072 -1.903478 -0.808231 17 7 0 0.000046 -0.000005 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5185050 4.5179508 4.5174842 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1319165709 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016372154 A.U. after 10 cycles Convg = 0.5308D-08 -V/T = 2.0101 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 -0.000023630 0.000010088 -0.000042562 2 1 0.000002565 -0.000005276 -0.000005549 3 1 0.000022107 -0.000001518 -0.000041139 4 1 0.000021953 -0.000008128 0.000083366 5 6 -0.000041160 -0.000028872 0.000033615 6 1 0.000013014 -0.000001807 -0.000000134 7 1 -0.000014834 0.000044091 -0.000060617 8 1 -0.000036881 0.000021737 -0.000027687 9 6 -0.000008530 -0.000018178 0.000020334 10 1 -0.000003074 -0.000000986 -0.000000469 11 1 -0.000014258 0.000012745 -0.000056053 12 1 0.000029632 -0.000078312 0.000022916 13 6 0.000012218 -0.000023897 -0.000070929 14 1 -0.000003768 0.000027162 0.000102316 15 1 0.000012884 0.000009275 0.000022831 16 1 0.000015292 -0.000062501 -0.000044273 17 7 0.000016469 0.000104376 0.000064035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104376 RMS 0.000038468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122275 RMS 0.000031147 Search for a local minimum. Step number 20 out of a maximum of 92 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= 2.28D-05 DEPred=-1.34D-07 R=-1.70D+02 Trust test=-1.70D+02 RLast= 5.20D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00374 0.00587 0.00797 0.01186 0.03481 Eigenvalues --- 0.04425 0.05174 0.05508 0.05775 0.06027 Eigenvalues --- 0.06129 0.06288 0.06403 0.06866 0.08119 Eigenvalues --- 0.08453 0.12364 0.13377 0.15269 0.15818 Eigenvalues --- 0.16070 0.18033 0.19147 0.19918 0.21076 Eigenvalues --- 0.22135 0.23218 0.25915 0.27699 0.32726 Eigenvalues --- 0.34916 0.36112 0.36654 0.37167 0.37220 Eigenvalues --- 0.37293 0.37494 0.37592 0.38171 0.38982 Eigenvalues --- 0.42095 0.42638 0.45605 0.56790 0.68185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.65662647D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.33213 0.56051 0.02434 0.13265 -0.04963 Iteration 1 RMS(Cart)= 0.00065638 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06152 0.00000 0.00000 0.00001 0.00001 2.06154 R2 2.06143 0.00002 0.00003 0.00007 0.00010 2.06154 R3 2.06143 0.00007 0.00007 0.00004 0.00011 2.06154 R4 2.89039 0.00001 0.00011 -0.00007 0.00004 2.89043 R5 2.06149 0.00000 0.00004 -0.00007 -0.00003 2.06147 R6 2.06137 0.00005 0.00009 0.00000 0.00009 2.06147 R7 2.06144 0.00002 0.00006 0.00000 0.00007 2.06150 R8 2.89045 0.00008 0.00010 0.00023 0.00033 2.89078 R9 2.06147 0.00000 0.00004 -0.00001 0.00003 2.06150 R10 2.06149 0.00002 0.00006 -0.00005 0.00001 2.06150 R11 2.06147 0.00004 0.00006 -0.00003 0.00002 2.06149 R12 2.89065 -0.00005 0.00001 0.00005 0.00005 2.89070 R13 2.06141 0.00003 0.00007 -0.00001 0.00006 2.06146 R14 2.06147 0.00001 0.00005 -0.00003 0.00002 2.06149 R15 2.06135 0.00006 0.00010 0.00003 0.00013 2.06148 R16 2.89046 -0.00002 0.00006 0.00001 0.00007 2.89054 A1 1.92744 -0.00002 0.00011 -0.00023 -0.00012 1.92732 A2 1.92739 0.00002 0.00001 0.00017 0.00018 1.92756 A3 1.89353 0.00001 -0.00004 -0.00007 -0.00012 1.89341 A4 1.92751 0.00000 0.00001 -0.00004 -0.00003 1.92747 A5 1.89338 -0.00001 0.00005 0.00005 0.00010 1.89348 A6 1.89360 -0.00001 -0.00014 0.00014 0.00000 1.89360 A7 1.92719 0.00002 0.00021 -0.00004 0.00017 1.92736 A8 1.92730 0.00000 0.00012 -0.00012 0.00000 1.92730 A9 1.89363 -0.00002 -0.00016 0.00005 -0.00010 1.89353 A10 1.92757 -0.00004 -0.00006 -0.00014 -0.00020 1.92737 A11 1.89390 -0.00001 -0.00018 -0.00005 -0.00023 1.89367 A12 1.89327 0.00004 0.00005 0.00031 0.00036 1.89363 A13 1.92736 0.00002 0.00002 0.00001 0.00003 1.92739 A14 1.92744 -0.00001 0.00010 -0.00031 -0.00021 1.92723 A15 1.89350 0.00001 -0.00003 -0.00013 -0.00016 1.89334 A16 1.92727 0.00006 0.00010 0.00016 0.00026 1.92753 A17 1.89361 -0.00007 -0.00005 -0.00002 -0.00007 1.89355 A18 1.89368 -0.00002 -0.00016 0.00029 0.00013 1.89382 A19 1.92749 0.00003 0.00003 -0.00014 -0.00011 1.92738 A20 1.92748 0.00008 -0.00002 0.00022 0.00020 1.92767 A21 1.89370 -0.00012 -0.00015 0.00005 -0.00010 1.89360 A22 1.92747 0.00000 -0.00003 -0.00001 -0.00004 1.92743 A23 1.89350 -0.00001 -0.00003 0.00015 0.00012 1.89363 A24 1.89322 0.00002 0.00020 -0.00028 -0.00008 1.89314 A25 1.91039 0.00003 0.00000 0.00027 0.00027 1.91066 A26 1.91079 -0.00003 -0.00007 -0.00023 -0.00029 1.91050 A27 1.91064 -0.00001 0.00016 -0.00037 -0.00021 1.91043 A28 1.91071 0.00001 -0.00008 0.00022 0.00014 1.91084 A29 1.91070 -0.00002 0.00000 0.00008 0.00008 1.91078 A30 1.91057 0.00001 -0.00001 0.00003 0.00002 1.91059 D1 1.04968 -0.00001 -0.00131 0.00011 -0.00120 1.04848 D2 -3.13907 0.00000 -0.00145 0.00040 -0.00105 -3.14012 D3 -1.04465 -0.00001 -0.00140 0.00007 -0.00133 -1.04599 D4 -3.13917 -0.00003 -0.00117 -0.00018 -0.00136 -3.14053 D5 -1.04474 -0.00002 -0.00132 0.00011 -0.00120 -1.04594 D6 1.04968 -0.00002 -0.00127 -0.00022 -0.00149 1.04819 D7 -1.04472 -0.00004 -0.00121 -0.00013 -0.00134 -1.04606 D8 1.04972 -0.00003 -0.00135 0.00016 -0.00119 1.04853 D9 -3.13905 -0.00003 -0.00131 -0.00017 -0.00148 -3.14053 D10 1.04646 0.00000 0.00025 0.00037 0.00062 1.04708 D11 -1.04803 0.00001 0.00039 0.00035 0.00073 -1.04730 D12 3.14075 0.00000 0.00045 0.00013 0.00058 3.14133 D13 3.14085 0.00002 0.00032 0.00032 0.00064 3.14149 D14 1.04636 0.00003 0.00045 0.00029 0.00075 1.04711 D15 -1.04804 0.00002 0.00051 0.00008 0.00059 -1.04745 D16 -1.04770 -0.00001 0.00018 0.00030 0.00048 -1.04722 D17 3.14100 0.00000 0.00031 0.00028 0.00059 3.14158 D18 1.04659 -0.00001 0.00037 0.00006 0.00043 1.04703 D19 1.04627 0.00000 0.00036 -0.00047 -0.00011 1.04616 D20 3.14052 0.00002 0.00027 -0.00015 0.00013 3.14064 D21 -1.04818 0.00001 0.00022 0.00010 0.00031 -1.04787 D22 3.14062 -0.00002 0.00035 -0.00055 -0.00020 3.14043 D23 -1.04832 0.00001 0.00026 -0.00022 0.00004 -1.04828 D24 1.04617 0.00000 0.00020 0.00002 0.00023 1.04639 D25 -1.04821 0.00001 0.00035 -0.00019 0.00015 -1.04806 D26 1.04603 0.00004 0.00026 0.00013 0.00039 1.04642 D27 3.14052 0.00003 0.00020 0.00038 0.00058 3.14109 D28 -3.14034 0.00004 -0.00032 -0.00020 -0.00052 -3.14087 D29 1.04870 0.00002 -0.00042 -0.00035 -0.00077 1.04792 D30 -1.04579 0.00001 -0.00031 -0.00068 -0.00100 -1.04679 D31 -1.04579 0.00000 -0.00039 -0.00024 -0.00064 -1.04643 D32 -3.13994 -0.00003 -0.00049 -0.00040 -0.00089 -3.14082 D33 1.04876 -0.00003 -0.00038 -0.00073 -0.00111 1.04765 D34 1.04846 0.00001 -0.00032 -0.00033 -0.00066 1.04781 D35 -1.04568 -0.00002 -0.00042 -0.00048 -0.00091 -1.04659 D36 -3.14017 -0.00002 -0.00031 -0.00082 -0.00113 -3.14130 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-2.392818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212942 -0.897357 -0.000218 2 1 0 -0.158336 -1.395426 -0.896980 3 1 0 1.303696 -0.878450 0.000871 4 1 0 -0.160263 -1.396617 0.895081 5 6 0 -1.826902 0.544398 0.000041 6 1 0 -2.172796 0.026813 0.895856 7 1 0 -2.173190 1.578857 0.000325 8 1 0 -2.172929 0.027243 -0.895995 9 6 0 0.212939 1.265527 1.249044 10 1 0 1.303673 1.255295 1.232987 11 1 0 -0.158561 2.291086 1.232601 12 1 0 -0.159751 0.739404 2.129014 13 6 0 0.212788 1.265753 -1.248822 14 1 0 -0.159014 2.291184 -1.232375 15 1 0 1.303523 1.255873 -1.233029 16 1 0 -0.160156 0.739213 -2.128425 17 7 0 -0.297167 0.544626 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 H 1.090918 1.791909 0.000000 4 H 1.090918 1.792062 1.792005 0.000000 5 C 2.497923 2.711397 3.438770 2.710409 0.000000 6 H 2.710865 3.048782 3.702229 2.465044 1.090881 7 H 3.438788 3.702857 4.257593 3.702150 1.090882 8 H 2.711030 2.466287 3.702914 3.047319 1.090900 9 C 2.497743 3.438594 2.710042 2.711379 2.498197 10 H 2.710055 3.701426 2.463936 3.047938 3.438900 11 H 3.438608 4.257403 3.701529 3.703117 2.711731 12 H 2.711368 3.703261 3.047642 2.466815 2.711079 13 C 2.497610 2.709870 2.710981 3.438560 2.498068 14 H 3.438510 3.701835 3.702296 4.257457 2.711449 15 H 2.710274 3.046201 2.465328 3.702326 3.438926 16 H 2.710504 2.464375 3.048541 3.701805 2.710417 17 N 1.529551 2.141890 2.141941 2.142030 1.529734 6 7 8 9 10 6 H 0.000000 7 H 1.791875 0.000000 8 H 1.791851 1.791897 0.000000 9 C 2.711251 2.711289 3.439027 0.000000 10 H 3.702521 3.703070 4.257633 1.090900 0.000000 11 H 3.049175 2.466679 3.703185 1.090896 1.791924 12 H 2.465931 3.047940 3.702801 1.090894 1.791820 13 C 3.438841 2.711326 2.711095 2.497866 2.710999 14 H 3.702979 2.466548 3.048677 2.710675 3.048036 15 H 4.257643 3.703108 3.702545 2.711116 2.466015 16 H 3.701961 3.047767 2.465166 3.438533 3.702462 17 N 2.142108 2.142217 2.142199 1.529692 2.141947 11 12 13 14 15 11 H 0.000000 12 H 1.792003 0.000000 13 C 2.710473 3.438838 0.000000 14 H 2.464975 3.702291 1.090879 0.000000 15 H 3.047734 3.702869 1.090894 1.791894 0.000000 16 H 3.702000 4.257440 1.090886 1.792072 1.791934 17 N 2.142097 2.142294 1.529606 2.142045 2.142078 16 17 16 H 0.000000 17 N 2.141712 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.236501 -0.508733 1.422861 2 1 0 -0.374552 -1.399057 1.577907 3 1 0 1.294848 -0.749444 1.532689 4 1 0 -0.050155 0.276850 2.123426 5 6 0 -1.479415 0.346248 -0.178469 6 1 0 -1.742829 1.121137 0.542768 7 1 0 -1.630113 0.706898 -1.196921 8 1 0 -2.069314 -0.554315 -0.002208 9 6 0 0.849046 1.249104 -0.242527 10 1 0 1.899065 0.984420 -0.110363 11 1 0 0.669337 1.597391 -1.260592 12 1 0 0.555314 2.012913 0.478838 13 6 0 0.393888 -1.086609 -1.001874 14 1 0 0.219855 -0.707532 -2.009857 15 1 0 1.449772 -1.321413 -0.860362 16 1 0 -0.220717 -1.968273 -0.814889 17 7 0 -0.000090 0.000052 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182330 4.5175703 4.5170755 Standard basis: 3-21G (6D, 7F) There are 69 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. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1241386053 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 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) 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) 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=3980204. SCF Done: E(RB3LYP) = -213.016403294 A.U. after 10 cycles Convg = 0.8267D-08 -V/T = 2.0101 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 0.000040821 -0.000121039 -0.000065410 2 1 -0.000033942 -0.000004745 0.000044051 3 1 -0.000024962 0.000012916 0.000022607 4 1 0.000014288 0.000024769 0.000008209 5 6 0.000026333 0.000033548 0.000029484 6 1 0.000002092 -0.000032539 0.000006504 7 1 0.000016031 -0.000000875 -0.000028283 8 1 0.000007536 -0.000002036 -0.000007419 9 6 0.000017758 0.000001060 0.000026470 10 1 -0.000030974 0.000046198 -0.000006036 11 1 0.000004337 -0.000028569 -0.000009691 12 1 -0.000030910 -0.000022321 -0.000069594 13 6 -0.000010555 -0.000004586 0.000039564 14 1 -0.000008051 0.000007496 -0.000006723 15 1 -0.000008751 -0.000034290 -0.000000321 16 1 0.000013921 0.000045531 -0.000053025 17 7 0.000005028 0.000079482 0.000069614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121039 RMS 0.000034760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102545 RMS 0.000027663 Search for a local minimum. Step number 21 out of a maximum of 92 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.11D-05 DEPred=-2.39D-07 R= 1.30D+02 SS= 1.41D+00 RLast= 5.21D-03 DXNew= 8.4090D-02 1.5618D-02 Trust test= 1.30D+02 RLast= 5.21D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 1 -1 1 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00396 0.00613 0.00765 0.01123 0.03130 Eigenvalues --- 0.04723 0.05231 0.05582 0.05964 0.06090 Eigenvalues --- 0.06252 0.06353 0.06659 0.07807 0.08138 Eigenvalues --- 0.10612 0.13893 0.14813 0.15684 0.16009 Eigenvalues --- 0.16778 0.18181 0.19290 0.20691 0.21001 Eigenvalues --- 0.22631 0.24741 0.26569 0.29212 0.33892 Eigenvalues --- 0.35680 0.36367 0.36788 0.37093 0.37247 Eigenvalues --- 0.37462 0.37661 0.38023 0.38484 0.39639 Eigenvalues --- 0.42730 0.46310 0.54082 0.60088 0.72024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.05764883D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49500 0.01279 0.49121 0.00817 -0.00717 Iteration 1 RMS(Cart)= 0.00036707 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06154 -0.00002 -0.00004 -0.00011 -0.00014 2.06139 R2 2.06154 -0.00002 -0.00007 0.00007 0.00000 2.06153 R3 2.06154 -0.00001 -0.00005 0.00009 0.00004 2.06158 R4 2.89043 0.00008 0.00004 0.00029 0.00033 2.89077 R5 2.06147 0.00002 0.00001 -0.00004 -0.00003 2.06144 R6 2.06147 -0.00001 -0.00001 0.00007 0.00006 2.06153 R7 2.06150 0.00000 -0.00002 0.00000 -0.00002 2.06148 R8 2.89078 -0.00005 -0.00015 0.00015 0.00000 2.89078 R9 2.06150 -0.00003 -0.00002 0.00000 -0.00002 2.06148 R10 2.06150 -0.00003 0.00000 -0.00004 -0.00004 2.06145 R11 2.06149 -0.00004 0.00000 -0.00006 -0.00006 2.06143 R12 2.89070 -0.00006 -0.00003 -0.00010 -0.00013 2.89057 R13 2.06146 0.00001 -0.00001 0.00003 0.00002 2.06148 R14 2.06149 -0.00001 -0.00001 0.00000 -0.00001 2.06149 R15 2.06148 0.00002 -0.00004 0.00022 0.00018 2.06165 R16 2.89054 0.00002 -0.00002 -0.00013 -0.00015 2.89038 A1 1.92732 0.00003 0.00011 0.00005 0.00016 1.92748 A2 1.92756 0.00000 -0.00009 0.00049 0.00040 1.92797 A3 1.89341 0.00001 0.00006 -0.00033 -0.00027 1.89314 A4 1.92747 0.00000 0.00002 0.00000 0.00003 1.92750 A5 1.89348 -0.00001 -0.00002 0.00012 0.00010 1.89358 A6 1.89360 -0.00003 -0.00009 -0.00036 -0.00044 1.89316 A7 1.92736 0.00003 0.00008 0.00019 0.00027 1.92763 A8 1.92730 0.00000 0.00011 -0.00017 -0.00006 1.92724 A9 1.89353 -0.00001 -0.00009 -0.00004 -0.00013 1.89339 A10 1.92737 0.00000 0.00009 -0.00009 0.00000 1.92737 A11 1.89367 -0.00002 -0.00003 0.00001 -0.00003 1.89365 A12 1.89363 -0.00001 -0.00017 0.00011 -0.00007 1.89357 A13 1.92739 -0.00002 0.00001 -0.00034 -0.00033 1.92707 A14 1.92723 0.00004 0.00019 -0.00009 0.00010 1.92733 A15 1.89334 0.00005 0.00009 0.00002 0.00011 1.89345 A16 1.92753 0.00004 -0.00006 0.00021 0.00015 1.92768 A17 1.89355 -0.00001 -0.00005 0.00010 0.00006 1.89360 A18 1.89382 -0.00010 -0.00018 0.00010 -0.00008 1.89373 A19 1.92738 0.00002 0.00010 -0.00015 -0.00004 1.92733 A20 1.92767 -0.00004 -0.00007 -0.00007 -0.00014 1.92753 A21 1.89360 -0.00001 -0.00011 0.00031 0.00020 1.89380 A22 1.92743 -0.00003 0.00006 -0.00049 -0.00043 1.92700 A23 1.89363 -0.00004 -0.00014 0.00014 0.00000 1.89363 A24 1.89314 0.00010 0.00016 0.00028 0.00044 1.89358 A25 1.91066 -0.00002 -0.00012 0.00004 -0.00008 1.91058 A26 1.91050 0.00001 0.00017 -0.00020 -0.00003 1.91047 A27 1.91043 0.00002 0.00020 -0.00002 0.00019 1.91061 A28 1.91084 -0.00001 -0.00015 0.00017 0.00001 1.91086 A29 1.91078 0.00001 -0.00008 0.00018 0.00010 1.91088 A30 1.91059 -0.00001 -0.00002 -0.00018 -0.00020 1.91039 D1 1.04848 -0.00002 -0.00008 -0.00035 -0.00043 1.04805 D2 -3.14012 -0.00004 -0.00023 -0.00025 -0.00048 -3.14059 D3 -1.04599 -0.00003 -0.00003 -0.00059 -0.00062 -1.04661 D4 -3.14053 0.00002 0.00008 -0.00041 -0.00033 -3.14086 D5 -1.04594 0.00000 -0.00007 -0.00031 -0.00038 -1.04632 D6 1.04819 0.00001 0.00013 -0.00065 -0.00052 1.04767 D7 -1.04606 -0.00001 0.00005 -0.00055 -0.00050 -1.04656 D8 1.04853 -0.00003 -0.00011 -0.00044 -0.00055 1.04798 D9 -3.14053 -0.00002 0.00009 -0.00078 -0.00069 -3.14122 D10 1.04708 -0.00002 -0.00006 -0.00056 -0.00063 1.04645 D11 -1.04730 -0.00001 -0.00011 -0.00045 -0.00056 -1.04786 D12 3.14133 0.00000 0.00006 -0.00045 -0.00039 3.14094 D13 3.14149 0.00000 -0.00004 -0.00036 -0.00040 3.14109 D14 1.04711 0.00001 -0.00008 -0.00024 -0.00033 1.04678 D15 -1.04745 0.00002 0.00009 -0.00024 -0.00016 -1.04761 D16 -1.04722 -0.00001 -0.00005 -0.00040 -0.00045 -1.04767 D17 3.14158 0.00000 -0.00009 -0.00029 -0.00038 3.14121 D18 1.04703 0.00001 0.00008 -0.00029 -0.00021 1.04682 D19 1.04616 0.00003 0.00026 -0.00007 0.00019 1.04635 D20 3.14064 0.00001 0.00013 -0.00004 0.00008 3.14073 D21 -1.04787 0.00000 -0.00008 0.00018 0.00010 -1.04777 D22 3.14043 0.00003 0.00030 -0.00041 -0.00011 3.14032 D23 -1.04828 0.00001 0.00017 -0.00038 -0.00021 -1.04849 D24 1.04639 0.00000 -0.00004 -0.00016 -0.00020 1.04619 D25 -1.04806 0.00001 0.00009 -0.00003 0.00006 -1.04800 D26 1.04642 -0.00001 -0.00004 0.00000 -0.00005 1.04637 D27 3.14109 -0.00002 -0.00025 0.00021 -0.00003 3.14106 D28 -3.14087 0.00000 -0.00007 0.00058 0.00052 -3.14035 D29 1.04792 0.00001 0.00000 0.00043 0.00044 1.04836 D30 -1.04679 0.00002 0.00025 0.00023 0.00048 -1.04631 D31 -1.04643 0.00000 -0.00009 0.00067 0.00058 -1.04585 D32 -3.14082 0.00000 -0.00002 0.00052 0.00050 -3.14032 D33 1.04765 0.00002 0.00023 0.00031 0.00054 1.04819 D34 1.04781 0.00000 -0.00001 0.00032 0.00032 1.04812 D35 -1.04659 0.00000 0.00006 0.00018 0.00024 -1.04635 D36 -3.14130 0.00002 0.00031 -0.00003 0.00028 -3.14102 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-9.724604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5296 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5297 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5297 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0909 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0909 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5296 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.4272 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4413 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.4845 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.4361 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.4885 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.4954 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.4297 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.4261 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.4911 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.4303 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.4995 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.4971 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.4316 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.4222 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.4804 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.4394 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.4923 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.5076 -DE/DX = -0.0001 ! ! A19 A(14,13,15) 110.4307 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.4476 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.4951 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.4338 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.4968 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.4689 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.473 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4635 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4595 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4832 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4795 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4686 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0734 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9155 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9305 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9392 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9281 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0568 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9349 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0762 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9389 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9933 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0057 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.985 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9939 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9948 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0144 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0014 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9995 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9903 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9408 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9456 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0385 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9332 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.062 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9539 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0492 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9556 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9715 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9584 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0416 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9766 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.956 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.956 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0258 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0349 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.965 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212942 -0.897357 -0.000218 2 1 0 -0.158336 -1.395426 -0.896980 3 1 0 1.303696 -0.878450 0.000871 4 1 0 -0.160263 -1.396617 0.895081 5 6 0 -1.826902 0.544398 0.000041 6 1 0 -2.172796 0.026813 0.895856 7 1 0 -2.173190 1.578857 0.000325 8 1 0 -2.172929 0.027243 -0.895995 9 6 0 0.212939 1.265527 1.249044 10 1 0 1.303673 1.255295 1.232987 11 1 0 -0.158561 2.291086 1.232601 12 1 0 -0.159751 0.739404 2.129014 13 6 0 0.212788 1.265753 -1.248822 14 1 0 -0.159014 2.291184 -1.232375 15 1 0 1.303523 1.255873 -1.233029 16 1 0 -0.160156 0.739213 -2.128425 17 7 0 -0.297167 0.544626 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 H 1.090918 1.791909 0.000000 4 H 1.090918 1.792062 1.792005 0.000000 5 C 2.497923 2.711397 3.438770 2.710409 0.000000 6 H 2.710865 3.048782 3.702229 2.465044 1.090881 7 H 3.438788 3.702857 4.257593 3.702150 1.090882 8 H 2.711030 2.466287 3.702914 3.047319 1.090900 9 C 2.497743 3.438594 2.710042 2.711379 2.498197 10 H 2.710055 3.701426 2.463936 3.047938 3.438900 11 H 3.438608 4.257403 3.701529 3.703117 2.711731 12 H 2.711368 3.703261 3.047642 2.466815 2.711079 13 C 2.497610 2.709870 2.710981 3.438560 2.498068 14 H 3.438510 3.701835 3.702296 4.257457 2.711449 15 H 2.710274 3.046201 2.465328 3.702326 3.438926 16 H 2.710504 2.464375 3.048541 3.701805 2.710417 17 N 1.529551 2.141890 2.141941 2.142030 1.529734 6 7 8 9 10 6 H 0.000000 7 H 1.791875 0.000000 8 H 1.791851 1.791897 0.000000 9 C 2.711251 2.711289 3.439027 0.000000 10 H 3.702521 3.703070 4.257633 1.090900 0.000000 11 H 3.049175 2.466679 3.703185 1.090896 1.791924 12 H 2.465931 3.047940 3.702801 1.090894 1.791820 13 C 3.438841 2.711326 2.711095 2.497866 2.710999 14 H 3.702979 2.466548 3.048677 2.710675 3.048036 15 H 4.257643 3.703108 3.702545 2.711116 2.466015 16 H 3.701961 3.047767 2.465166 3.438533 3.702462 17 N 2.142108 2.142217 2.142199 1.529692 2.141947 11 12 13 14 15 11 H 0.000000 12 H 1.792003 0.000000 13 C 2.710473 3.438838 0.000000 14 H 2.464975 3.702291 1.090879 0.000000 15 H 3.047734 3.702869 1.090894 1.791894 0.000000 16 H 3.702000 4.257440 1.090886 1.792072 1.791934 17 N 2.142097 2.142294 1.529606 2.142045 2.142078 16 17 16 H 0.000000 17 N 2.141712 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.236501 -0.508733 1.422861 2 1 0 -0.374552 -1.399057 1.577907 3 1 0 1.294848 -0.749444 1.532689 4 1 0 -0.050155 0.276850 2.123426 5 6 0 -1.479415 0.346248 -0.178469 6 1 0 -1.742829 1.121137 0.542768 7 1 0 -1.630113 0.706898 -1.196921 8 1 0 -2.069314 -0.554315 -0.002208 9 6 0 0.849046 1.249104 -0.242527 10 1 0 1.899065 0.984420 -0.110363 11 1 0 0.669337 1.597391 -1.260592 12 1 0 0.555314 2.012913 0.478838 13 6 0 0.393888 -1.086609 -1.001874 14 1 0 0.219855 -0.707532 -2.009857 15 1 0 1.449772 -1.321413 -0.860362 16 1 0 -0.220717 -1.968273 -0.814889 17 7 0 -0.000090 0.000052 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182330 4.5175703 4.5170755 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.57239 -10.35268 -10.35267 -10.35267 -10.35169 Alpha occ. eigenvalues -- -1.19358 -0.92467 -0.92466 -0.92465 -0.80823 Alpha occ. eigenvalues -- -0.69883 -0.69881 -0.69879 -0.62326 -0.62325 Alpha occ. eigenvalues -- -0.58299 -0.58298 -0.58298 -0.57828 -0.57827 Alpha occ. eigenvalues -- -0.57826 Alpha virt. eigenvalues -- -0.12415 -0.05925 -0.05922 -0.05917 -0.05854 Alpha virt. eigenvalues -- -0.00614 -0.00612 -0.00610 0.00277 0.00278 Alpha virt. eigenvalues -- 0.01034 0.01037 0.01039 0.05094 0.05095 Alpha virt. eigenvalues -- 0.05097 0.44075 0.44077 0.44077 0.45488 Alpha virt. eigenvalues -- 0.45489 0.49994 0.59051 0.59054 0.59057 Alpha virt. eigenvalues -- 0.75035 0.78131 0.78132 0.78132 0.85185 Alpha virt. eigenvalues -- 0.85186 0.85187 0.90020 0.90031 0.90047 Alpha virt. eigenvalues -- 0.92281 0.92282 0.98329 0.98336 0.98341 Alpha virt. eigenvalues -- 1.26563 1.28286 1.28290 1.28303 1.78269 Alpha virt. eigenvalues -- 1.78294 1.78312 2.56821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340767 0.360298 0.360287 0.360309 -0.063200 -0.001043 2 H 0.360298 0.431511 -0.020245 -0.020225 -0.001040 -0.000195 3 H 0.360287 -0.020245 0.431521 -0.020232 0.002739 -0.000015 4 H 0.360309 -0.020225 -0.020232 0.431459 -0.001043 0.002426 5 C -0.063200 -0.001040 0.002739 -0.001043 5.340609 0.360281 6 H -0.001043 -0.000195 -0.000015 0.002426 0.360281 0.431496 7 H 0.002737 -0.000015 -0.000076 -0.000015 0.360293 -0.020240 8 H -0.001039 0.002419 -0.000015 -0.000195 0.360285 -0.020244 9 C -0.063224 0.002741 -0.001049 -0.001039 -0.063144 -0.001040 10 H -0.001047 -0.000015 0.002433 -0.000195 0.002738 -0.000015 11 H 0.002739 -0.000076 -0.000015 -0.000015 -0.001036 -0.000194 12 H -0.001037 -0.000015 -0.000195 0.002415 -0.001042 0.002421 13 C -0.063270 -0.001046 -0.001041 0.002740 -0.063174 0.002737 14 H 0.002740 -0.000015 -0.000015 -0.000076 -0.001039 -0.000015 15 H -0.001043 -0.000196 0.002424 -0.000015 0.002737 -0.000076 16 H -0.001042 0.002431 -0.000195 -0.000015 -0.001044 -0.000015 17 N 0.186363 -0.024857 -0.024857 -0.024849 0.186439 -0.024837 7 8 9 10 11 12 1 C 0.002737 -0.001039 -0.063224 -0.001047 0.002739 -0.001037 2 H -0.000015 0.002419 0.002741 -0.000015 -0.000076 -0.000015 3 H -0.000076 -0.000015 -0.001049 0.002433 -0.000015 -0.000195 4 H -0.000015 -0.000195 -0.001039 -0.000195 -0.000015 0.002415 5 C 0.360293 0.360285 -0.063144 0.002738 -0.001036 -0.001042 6 H -0.020240 -0.020244 -0.001040 -0.000015 -0.000194 0.002421 7 H 0.431464 -0.020241 -0.001039 -0.000015 0.002417 -0.000195 8 H -0.020241 0.431485 0.002736 -0.000076 -0.000016 -0.000015 9 C -0.001039 0.002736 5.340613 0.360278 0.360298 0.360299 10 H -0.000015 -0.000076 0.360278 0.431558 -0.020241 -0.020252 11 H 0.002417 -0.000016 0.360298 -0.020241 0.431494 -0.020230 12 H -0.000195 -0.000015 0.360299 -0.020252 -0.020230 0.431479 13 C -0.001037 -0.001041 -0.063216 -0.001039 -0.001045 0.002737 14 H 0.002417 -0.000194 -0.001043 -0.000195 0.002427 -0.000015 15 H -0.000015 -0.000015 -0.001039 0.002419 -0.000195 -0.000015 16 H -0.000195 0.002426 0.002741 -0.000015 -0.000015 -0.000076 17 N -0.024828 -0.024835 0.186405 -0.024855 -0.024842 -0.024823 13 14 15 16 17 1 C -0.063270 0.002740 -0.001043 -0.001042 0.186363 2 H -0.001046 -0.000015 -0.000196 0.002431 -0.024857 3 H -0.001041 -0.000015 0.002424 -0.000195 -0.024857 4 H 0.002740 -0.000076 -0.000015 -0.000015 -0.024849 5 C -0.063174 -0.001039 0.002737 -0.001044 0.186439 6 H 0.002737 -0.000015 -0.000076 -0.000015 -0.024837 7 H -0.001037 0.002417 -0.000015 -0.000195 -0.024828 8 H -0.001041 -0.000194 -0.000015 0.002426 -0.024835 9 C -0.063216 -0.001043 -0.001039 0.002741 0.186405 10 H -0.001039 -0.000195 0.002419 -0.000015 -0.024855 11 H -0.001045 0.002427 -0.000195 -0.000015 -0.024842 12 H 0.002737 -0.000015 -0.000015 -0.000076 -0.024823 13 C 5.340705 0.360306 0.360297 0.360299 0.186366 14 H 0.360306 0.431460 -0.020243 -0.020221 -0.024842 15 H 0.360297 -0.020243 0.431487 -0.020241 -0.024841 16 H 0.360299 -0.020221 -0.020241 0.431516 -0.024871 17 N 0.186366 -0.024842 -0.024841 -0.024871 7.094046 Mulliken atomic charges: 1 1 C -0.420296 2 H 0.268541 3 H 0.268546 4 H 0.268567 5 C -0.420360 6 H 0.268568 7 H 0.268585 8 H 0.268575 9 C -0.420277 10 H 0.268536 11 H 0.268547 12 H 0.268562 13 C -0.420277 14 H 0.268564 15 H 0.268570 16 H 0.268532 17 N -0.541482 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385357 5 C 0.385369 9 C 0.385368 13 C 0.385389 17 N -0.541482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 455.1959 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0178 YY= -26.0209 ZZ= -26.0224 XY= -0.0003 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0025 YY= -0.0005 ZZ= -0.0020 XY= -0.0003 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7467 YYY= 0.1686 ZZZ= 0.5323 XYY= 0.4857 XXY= 0.4263 XXZ= -0.1844 XZZ= 0.2562 YZZ= -0.5871 YYZ= -0.3505 XYZ= 0.0256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.7733 YYYY= -176.7836 ZZZZ= -171.6416 XXXY= -1.8281 XXXZ= 1.6573 YYYX= 4.4919 YYYZ= 2.6225 ZZZX= 1.1845 ZZZY= -1.6692 XXYY= -57.7418 XXZZ= -62.8472 YYZZ= -56.8002 XXYZ= -0.9524 YYXZ= -2.8417 ZZXY= -2.6676 N-N= 2.111241386053D+02 E-N=-9.049801990698D+02 KE= 2.108785644724D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\C4H12N1(1+)\SCAN-USER-1\25-Feb- 2013\0\\# opt b3lyp/3-21g geom=connectivity\\[N(CH3)4]+ optimisation\\ 1,1\C,0.2129421762,-0.897356937,-0.0002181675\H,-0.1583362923,-1.39542 58816,-0.896979622\H,1.3036959128,-0.8784503884,0.000870658\H,-0.16026 26483,-1.396616753,0.8950808497\C,-1.8269016446,0.5443976339,0.0000406 975\H,-2.1727958403,0.0268134924,0.895856406\H,-2.1731898179,1.5788574 82,0.0003247463\H,-2.1729291668,0.0272434841,-0.8959946387\C,0.2129389 155,1.2655265989,1.2490442951\H,1.3036732116,1.2552953426,1.2329866828 \H,-0.1585605102,2.2910861128,1.2326005461\H,-0.1597508722,0.739404024 5,2.1290143118\C,0.2127876937,1.2657526391,-1.2488220288\H,-0.15901420 25,2.2911838309,-1.2323746045\H,1.303522532,1.2558725349,-1.233028578\ H,-0.1601561234,0.7392132777,-2.1284254031\N,-0.2971672633,0.544626066 ,0.0000238307\\Version=EM64L-G09RevC.01\State=1-A\HF=-213.0164033\RMSD =8.267e-09\RMSF=3.476e-05\Dipole=-0.000081,0.0000579,0.0000761\Quadrup ole=0.0018109,-0.0013227,-0.0004882,0.0005002,0.0001394,0.0003492\PG=C 01 [X(C4H12N1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 9 minutes 12.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:41:36 2013.