Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72930/Gau-8952.inp -scrdir=/home/scan-user-1/run/72930/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8953. 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.3910009.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 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: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 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= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 271 IAlg= 4 N= 135 NDim= 135 NE2= 12308116 trying DSYEV. SCF Done: E(RB3LYP) = -214.175564789 A.U. after 12 cycles Convg = 0.4257D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69462 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55072 0.55072 0.55073 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67942 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74433 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25417 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56841 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66323 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89540 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32958 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904541 0.392628 0.392622 0.392624 -0.041126 -0.002406 2 H 0.392628 0.496433 -0.024312 -0.024318 -0.002396 -0.000332 3 H 0.392622 -0.024312 0.496426 -0.024316 0.003393 0.000004 4 H 0.392624 -0.024318 -0.024316 0.496447 -0.002411 0.002709 5 C -0.041126 -0.002396 0.003393 -0.002411 4.904627 0.392624 6 H -0.002406 -0.000332 0.000004 0.002709 0.392624 0.496425 7 H 0.003393 0.000004 -0.000165 0.000004 0.392627 -0.024313 8 H -0.002400 0.002698 0.000003 -0.000329 0.392622 -0.024314 9 C -0.041104 0.003392 -0.002406 -0.002402 -0.041134 -0.002401 10 H -0.002403 0.000004 0.002703 -0.000331 0.003393 0.000003 11 H 0.003392 -0.000165 0.000004 0.000004 -0.002411 -0.000329 12 H -0.002405 0.000004 -0.000330 0.002702 -0.002396 0.002698 13 C -0.041110 -0.002406 -0.002402 0.003392 -0.041136 0.003393 14 H 0.003392 0.000004 0.000004 -0.000165 -0.002397 0.000004 15 H -0.002405 -0.000330 0.002702 0.000004 0.003393 -0.000165 16 H -0.002404 0.002704 -0.000331 0.000004 -0.002411 0.000004 17 N 0.240173 -0.026905 -0.026909 -0.026909 0.240186 -0.026905 7 8 9 10 11 12 1 C 0.003393 -0.002400 -0.041104 -0.002403 0.003392 -0.002405 2 H 0.000004 0.002698 0.003392 0.000004 -0.000165 0.000004 3 H -0.000165 0.000003 -0.002406 0.002703 0.000004 -0.000330 4 H 0.000004 -0.000329 -0.002402 -0.000331 0.000004 0.002702 5 C 0.392627 0.392622 -0.041134 0.003393 -0.002411 -0.002396 6 H -0.024313 -0.024314 -0.002401 0.000003 -0.000329 0.002698 7 H 0.496411 -0.024313 -0.002407 0.000004 0.002708 -0.000332 8 H -0.024313 0.496429 0.003393 -0.000165 0.000004 0.000004 9 C -0.002407 0.003393 4.904566 0.392623 0.392626 0.392627 10 H 0.000004 -0.000165 0.392623 0.496437 -0.024317 -0.024313 11 H 0.002708 0.000004 0.392626 -0.024317 0.496445 -0.024316 12 H -0.000332 0.000004 0.392627 -0.024313 -0.024316 0.496421 13 C -0.002401 -0.002406 -0.041125 -0.002405 -0.002402 0.003393 14 H 0.002699 -0.000332 -0.002404 -0.000330 0.002704 0.000004 15 H 0.000003 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000329 0.002708 0.003393 0.000004 0.000004 -0.000165 17 N -0.026907 -0.026904 0.240165 -0.026905 -0.026906 -0.026910 13 14 15 16 17 1 C -0.041110 0.003392 -0.002405 -0.002404 0.240173 2 H -0.002406 0.000004 -0.000330 0.002704 -0.026905 3 H -0.002402 0.000004 0.002702 -0.000331 -0.026909 4 H 0.003392 -0.000165 0.000004 0.000004 -0.026909 5 C -0.041136 -0.002397 0.003393 -0.002411 0.240186 6 H 0.003393 0.000004 -0.000165 0.000004 -0.026905 7 H -0.002401 0.002699 0.000003 -0.000329 -0.026907 8 H -0.002406 -0.000332 0.000004 0.002708 -0.026904 9 C -0.041125 -0.002404 -0.002402 0.003393 0.240165 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026905 11 H -0.002402 0.002704 -0.000331 0.000004 -0.026906 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026910 13 C 4.904611 0.392629 0.392619 0.392623 0.240188 14 H 0.392629 0.496421 -0.024316 -0.024312 -0.026906 15 H 0.392619 -0.024316 0.496431 -0.024312 -0.026907 16 H 0.392623 -0.024312 -0.024312 0.496414 -0.026907 17 N 0.240188 -0.026906 -0.026907 -0.026907 6.781683 Mulliken atomic charges: 1 1 C -0.195002 2 H 0.183294 3 H 0.183310 4 H 0.183292 5 C -0.195048 6 H 0.183302 7 H 0.183313 8 H 0.183299 9 C -0.195001 10 H 0.183294 11 H 0.183285 12 H 0.183310 13 C -0.195053 14 H 0.183303 15 H 0.183304 16 H 0.183314 17 N -0.419515 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354893 5 C 0.354865 9 C 0.354888 13 C 0.354868 17 N -0.419515 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4230 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2061 YYY= 1.0637 ZZZ= 0.0948 XYY= 1.6759 XXY= -0.6953 XXZ= -0.0668 XZZ= -1.8820 YZZ= -0.3680 YYZ= -0.0275 XYZ= 0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8669 YYYY= -172.5922 ZZZZ= -173.2838 XXXY= -3.5599 XXXZ= 0.2703 YYYX= 1.6768 YYYZ= -0.0293 ZZZX= -0.1384 ZZZY= -0.0841 XXYY= -55.4902 XXZZ= -54.7986 YYZZ= -64.0712 XXYZ= 0.1132 YYXZ= -0.1321 ZZXY= 1.8829 N-N= 2.108242935788D+02 E-N=-9.072955666750D+02 KE= 2.121355615264D+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 -0.007625829 0.021428770 -0.000013713 2 1 -0.006318612 -0.004082791 -0.012738087 3 1 0.014447150 0.003229517 -0.000002360 4 1 -0.006330843 -0.004073003 0.012735282 5 6 0.022796677 -0.000056976 -0.000010920 6 1 -0.001770247 -0.007337765 0.012720509 7 1 -0.001757033 0.014718908 0.000030632 8 1 -0.001774847 -0.007291384 -0.012736394 9 6 -0.007567393 -0.010722956 -0.018602769 10 1 0.014440162 -0.001621929 -0.002805133 11 1 -0.006370982 0.013045836 -0.002805897 12 1 -0.006345308 -0.008982277 0.009933975 13 6 -0.007565718 -0.010715015 0.018622890 14 1 -0.006363935 0.013061242 0.002784857 15 1 0.014441975 -0.001620837 0.002800106 16 1 -0.006352029 -0.008977936 -0.009940886 17 7 0.000016812 -0.000001405 0.000027909 ------------------------------------------------------------------- Cartesian Forces: Max 0.022796677 RMS 0.009602990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017511122 RMS 0.006971460 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=-1.21274248D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884508 RMS(Int)= 0.00033758 Iteration 2 RMS(Cart)= 0.00045073 RMS(Int)= 0.00010788 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R2 2.02201 0.01445 0.00000 0.03758 0.03758 2.05959 R3 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R4 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85131 R5 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R6 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R8 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R10 2.02201 0.01443 0.00000 0.03752 0.03752 2.05953 R11 2.02201 0.01446 0.00000 0.03761 0.03761 2.05962 R12 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85128 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 0.00000 0.03757 0.03757 2.05957 R15 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R16 2.91018 -0.01749 0.00000 -0.05881 -0.05881 2.85137 A1 1.91063 0.00327 0.00000 0.01895 0.01875 1.92938 A2 1.91063 0.00331 0.00000 0.01932 0.01912 1.92975 A3 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A4 1.91063 0.00328 0.00000 0.01899 0.01879 1.92942 A5 1.91063 -0.00326 0.00000 -0.01899 -0.01918 1.89145 A6 1.91063 -0.00331 0.00000 -0.01922 -0.01942 1.89122 A7 1.91063 0.00326 0.00000 0.01886 0.01865 1.92929 A8 1.91063 0.00327 0.00000 0.01919 0.01899 1.92963 A9 1.91063 -0.00325 0.00000 -0.01887 -0.01907 1.89157 A10 1.91063 0.00326 0.00000 0.01889 0.01869 1.92932 A11 1.91063 -0.00330 0.00000 -0.01928 -0.01948 1.89116 A12 1.91063 -0.00324 0.00000 -0.01879 -0.01898 1.89165 A13 1.91063 0.00329 0.00000 0.01921 0.01901 1.92964 A14 1.91063 0.00328 0.00000 0.01906 0.01885 1.92949 A15 1.91063 -0.00326 0.00000 -0.01891 -0.01910 1.89153 A16 1.91063 0.00328 0.00000 0.01896 0.01875 1.92938 A17 1.91063 -0.00331 0.00000 -0.01922 -0.01942 1.89121 A18 1.91063 -0.00328 0.00000 -0.01910 -0.01929 1.89134 A19 1.91063 0.00328 0.00000 0.01916 0.01896 1.92959 A20 1.91063 0.00326 0.00000 0.01887 0.01867 1.92930 A21 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89146 A22 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A23 1.91063 -0.00327 0.00000 -0.01892 -0.01912 1.89152 A24 1.91063 -0.00328 0.00000 -0.01913 -0.01933 1.89131 A25 1.91063 0.00003 0.00000 0.00021 0.00021 1.91084 A26 1.91063 -0.00001 0.00000 0.00002 0.00002 1.91065 A27 1.91063 -0.00002 0.00000 -0.00004 -0.00004 1.91059 A28 1.91063 -0.00003 0.00000 -0.00024 -0.00024 1.91040 A29 1.91063 -0.00002 0.00000 -0.00018 -0.00018 1.91046 A30 1.91063 0.00003 0.00000 0.00022 0.00022 1.91086 D1 1.04720 0.00001 0.00000 0.00022 0.00022 1.04742 D2 3.14159 -0.00001 0.00000 0.00007 0.00007 -3.14152 D3 -1.04720 0.00002 0.00000 0.00034 0.00034 -1.04686 D4 3.14159 0.00000 0.00000 0.00014 0.00014 -3.14146 D5 -1.04720 -0.00001 0.00000 -0.00001 -0.00001 -1.04721 D6 1.04720 0.00002 0.00000 0.00025 0.00025 1.04744 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 -0.00002 0.00000 -0.00015 -0.00015 1.04705 D9 3.14159 0.00001 0.00000 0.00011 0.00011 -3.14148 D10 1.04526 0.00002 0.00000 0.00038 0.00037 1.04563 D11 -1.04914 0.00002 0.00000 0.00037 0.00037 -1.04877 D12 3.13965 0.00001 0.00000 0.00035 0.00035 3.14000 D13 3.13965 0.00000 0.00000 0.00011 0.00011 3.13977 D14 1.04526 0.00001 0.00000 0.00011 0.00011 1.04537 D15 -1.04914 -0.00001 0.00000 0.00008 0.00008 -1.04905 D16 -1.04914 -0.00001 0.00000 -0.00006 -0.00006 -1.04920 D17 3.13965 -0.00001 0.00000 -0.00007 -0.00006 3.13959 D18 1.04526 -0.00002 0.00000 -0.00009 -0.00009 1.04517 D19 1.04698 0.00000 0.00000 0.00064 0.00064 1.04762 D20 3.14138 0.00002 0.00000 0.00076 0.00076 -3.14105 D21 -1.04741 0.00000 0.00000 0.00054 0.00054 -1.04687 D22 3.14138 0.00001 0.00000 0.00081 0.00081 -3.14099 D23 -1.04741 0.00003 0.00000 0.00094 0.00094 -1.04647 D24 1.04699 0.00001 0.00000 0.00072 0.00071 1.04770 D25 -1.04741 0.00000 0.00000 0.00057 0.00057 -1.04684 D26 1.04698 0.00002 0.00000 0.00069 0.00069 1.04768 D27 3.14138 0.00000 0.00000 0.00047 0.00047 -3.14133 D28 3.14143 -0.00001 0.00000 -0.00051 -0.00051 3.14092 D29 1.04703 -0.00003 0.00000 -0.00064 -0.00063 1.04640 D30 -1.04736 -0.00001 0.00000 -0.00038 -0.00038 -1.04774 D31 -1.04736 0.00001 0.00000 -0.00026 -0.00026 -1.04762 D32 3.14143 -0.00001 0.00000 -0.00039 -0.00039 3.14104 D33 1.04703 0.00001 0.00000 -0.00013 -0.00013 1.04690 D34 1.04703 0.00001 0.00000 -0.00029 -0.00029 1.04675 D35 -1.04736 -0.00001 0.00000 -0.00041 -0.00041 -1.04777 D36 3.14143 0.00001 0.00000 -0.00015 -0.00015 3.14128 Item Value Threshold Converged? Maximum Force 0.017511 0.000450 NO RMS Force 0.006971 0.000300 NO Maximum Displacement 0.094880 0.001800 NO RMS Displacement 0.039215 0.001200 NO Predicted change in Energy=-6.303110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206040 -0.878090 -0.000033 2 1 0 -0.166893 -1.374185 -0.895920 3 1 0 1.295728 -0.857182 0.000092 4 1 0 -0.167140 -1.374151 0.895768 5 6 0 -1.805775 0.544780 0.000032 6 1 0 -2.149506 0.026286 0.894923 7 1 0 -2.148780 1.579305 0.001955 8 1 0 -2.149615 0.029547 -0.896690 9 6 0 0.205861 1.255662 1.232083 10 1 0 1.295539 1.245642 1.213978 11 1 0 -0.167847 2.279286 1.214082 12 1 0 -0.167093 0.727679 2.109598 13 6 0 0.205930 1.255698 -1.232064 14 1 0 -0.167693 2.279372 -1.214316 15 1 0 1.295612 1.245643 -1.213914 16 1 0 -0.166958 0.727665 -2.109587 17 7 0 -0.296913 0.544466 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089863 0.000000 3 H 1.089889 1.791477 0.000000 4 H 1.089862 1.791687 1.791501 0.000000 5 C 2.464135 2.677889 3.403648 2.677642 0.000000 6 H 2.677208 3.016487 3.667543 2.427138 1.089871 7 H 3.403523 3.668400 4.219136 3.667247 1.089907 8 H 2.678974 2.429331 3.668909 3.018853 1.089863 9 C 2.463942 3.403444 2.677633 2.677341 2.463733 10 H 2.677886 3.667952 2.428042 3.017285 3.403384 11 H 3.403365 4.219000 3.667867 3.667278 2.676796 12 H 2.677362 3.667556 3.016893 2.427154 2.677499 13 C 2.463930 2.677363 2.677710 3.403374 2.463822 14 H 3.403488 3.667405 3.668019 4.219086 2.677081 15 H 2.677857 3.017207 2.428103 3.667932 3.403451 16 H 2.677274 2.427089 3.016942 3.667395 2.677622 17 N 1.508850 2.121514 2.121585 2.121394 1.508862 6 7 8 9 10 6 H 0.000000 7 H 1.791440 0.000000 8 H 1.791616 1.791456 0.000000 9 C 2.678207 2.676246 3.403424 0.000000 10 H 3.668374 3.666561 4.219347 1.089875 0.000000 11 H 3.017423 2.425556 3.666618 1.089857 1.791625 12 H 2.428446 3.015710 3.668180 1.089905 1.791567 13 C 3.403470 2.678093 2.676660 2.464147 2.677774 14 H 3.667816 2.427780 3.015065 2.678132 3.017658 15 H 4.219344 3.667902 3.667302 2.677790 2.427893 16 H 3.667358 3.018530 2.426812 3.403606 3.667872 17 N 2.121669 2.121393 2.121726 1.508833 2.121618 11 12 13 14 15 11 H 0.000000 12 H 1.791488 0.000000 13 C 2.677886 3.403623 0.000000 14 H 2.428398 3.668263 1.089870 0.000000 15 H 3.017499 3.667905 1.089880 1.791607 0.000000 16 H 3.668012 4.219185 1.089914 1.791454 1.791547 17 N 2.121373 2.121502 1.508878 2.121601 2.121651 16 17 16 H 0.000000 17 N 2.121523 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 0.927648 -0.958253 -0.705755 2 1 0 1.560102 -0.386655 -1.384783 3 1 0 1.533218 -1.465866 0.044893 4 1 0 0.322984 -1.676573 -1.259106 5 6 0 -0.851826 0.717460 -1.017873 6 1 0 -1.429088 -0.025546 -1.567899 7 1 0 -1.514851 1.402096 -0.489130 8 1 0 -0.193713 1.266152 -1.691390 9 6 0 -0.888517 -0.766732 0.948292 10 1 0 -0.256373 -1.276849 1.674931 11 1 0 -1.550186 -0.058663 1.446911 12 1 0 -1.465986 -1.488129 0.370357 13 6 0 0.812728 1.007491 0.775325 14 1 0 0.126405 1.689805 1.276549 15 1 0 1.419861 0.471251 1.504486 16 1 0 1.446981 1.549701 0.074152 17 7 0 0.000065 -0.000073 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309204 4.6307676 4.6297180 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3545440432 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181091579 A.U. after 13 cycles Convg = 0.2556D-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 -0.000855236 0.002495305 0.000075950 2 1 0.000622498 -0.001299609 0.000316261 3 1 0.000157378 -0.001423453 0.000011317 4 1 0.000599965 -0.001325848 -0.000370135 5 6 0.002489898 0.000054689 0.000006276 6 1 -0.001388307 0.000113121 -0.000329510 7 1 -0.001342543 -0.000360491 0.000031489 8 1 -0.001326087 0.000148248 0.000304851 9 6 -0.000837904 -0.001182329 -0.002113727 10 1 0.000114030 0.000696401 0.001216832 11 1 0.000632435 0.000361808 0.001295024 12 1 0.000636731 0.000935646 0.000933365 13 6 -0.000867105 -0.001226312 0.002011262 14 1 0.000620504 0.000328747 -0.001188296 15 1 0.000121302 0.000684488 -0.001229396 16 1 0.000640459 0.000951993 -0.000888383 17 7 -0.000018016 0.000047597 -0.000083180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495305 RMS 0.000997318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001651479 RMS 0.000888982 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= -5.53D-03 DEPred=-6.30D-03 R= 8.77D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9619D-01 Trust test= 8.77D-01 RLast= 1.99D-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 0.04735 0.05917 0.05918 0.05919 Eigenvalues --- 0.05919 0.05920 0.05920 0.05921 0.05921 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 0.17406 0.28519 Eigenvalues --- 0.28519 0.28519 0.30297 0.36369 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 RFO step: Lambda=-2.41630329D-04 EMin= 2.29998541D-03 Quartic linear search produced a step of -0.07869. Iteration 1 RMS(Cart)= 0.00852010 RMS(Int)= 0.00003381 Iteration 2 RMS(Cart)= 0.00003037 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00012 -0.00295 0.00413 0.00117 2.06071 R2 2.05959 0.00013 -0.00296 0.00416 0.00120 2.06079 R3 2.05954 0.00010 -0.00295 0.00408 0.00113 2.06067 R4 2.85131 0.00164 0.00463 -0.00076 0.00387 2.85519 R5 2.05956 0.00011 -0.00295 0.00412 0.00116 2.06072 R6 2.05963 0.00008 -0.00296 0.00405 0.00109 2.06071 R7 2.05954 0.00010 -0.00295 0.00408 0.00112 2.06066 R8 2.85134 0.00157 0.00463 -0.00099 0.00364 2.85498 R9 2.05957 0.00009 -0.00296 0.00406 0.00110 2.06067 R10 2.05953 0.00010 -0.00295 0.00409 0.00114 2.06067 R11 2.05962 0.00008 -0.00296 0.00404 0.00108 2.06070 R12 2.85128 0.00165 0.00463 -0.00072 0.00391 2.85519 R13 2.05956 0.00007 -0.00295 0.00402 0.00106 2.06062 R14 2.05957 0.00009 -0.00296 0.00408 0.00112 2.06069 R15 2.05964 0.00004 -0.00296 0.00394 0.00098 2.06062 R16 2.85137 0.00158 0.00463 -0.00095 0.00367 2.85504 A1 1.92938 -0.00148 -0.00148 -0.00652 -0.00802 1.92136 A2 1.92975 -0.00156 -0.00150 -0.00715 -0.00868 1.92107 A3 1.89138 0.00158 0.00152 0.00698 0.00847 1.89985 A4 1.92942 -0.00148 -0.00148 -0.00645 -0.00796 1.92146 A5 1.89145 0.00152 0.00151 0.00681 0.00829 1.89974 A6 1.89122 0.00162 0.00153 0.00722 0.00873 1.89994 A7 1.92929 -0.00144 -0.00147 -0.00617 -0.00766 1.92163 A8 1.92963 -0.00146 -0.00149 -0.00666 -0.00817 1.92145 A9 1.89157 0.00155 0.00150 0.00685 0.00833 1.89990 A10 1.92932 -0.00140 -0.00147 -0.00606 -0.00755 1.92177 A11 1.89116 0.00150 0.00153 0.00665 0.00816 1.89931 A12 1.89165 0.00144 0.00149 0.00621 0.00769 1.89934 A13 1.92964 -0.00148 -0.00150 -0.00651 -0.00803 1.92162 A14 1.92949 -0.00147 -0.00148 -0.00654 -0.00804 1.92144 A15 1.89153 0.00148 0.00150 0.00646 0.00794 1.89947 A16 1.92938 -0.00153 -0.00148 -0.00684 -0.00834 1.92105 A17 1.89121 0.00161 0.00153 0.00720 0.00871 1.89992 A18 1.89134 0.00159 0.00152 0.00708 0.00858 1.89992 A19 1.92959 -0.00143 -0.00149 -0.00629 -0.00780 1.92179 A20 1.92930 -0.00146 -0.00147 -0.00651 -0.00800 1.92130 A21 1.89146 0.00146 0.00151 0.00635 0.00783 1.89929 A22 1.92944 -0.00147 -0.00148 -0.00643 -0.00794 1.92150 A23 1.89152 0.00151 0.00150 0.00669 0.00817 1.89969 A24 1.89131 0.00158 0.00152 0.00703 0.00853 1.89984 A25 1.91084 -0.00003 -0.00002 -0.00018 -0.00020 1.91064 A26 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A27 1.91059 0.00003 0.00000 0.00015 0.00015 1.91074 A28 1.91040 0.00004 0.00002 0.00029 0.00031 1.91071 A29 1.91046 0.00000 0.00001 -0.00002 -0.00001 1.91045 A30 1.91086 -0.00003 -0.00002 -0.00021 -0.00023 1.91063 D1 1.04742 -0.00001 -0.00002 0.00451 0.00450 1.05192 D2 -3.14152 0.00002 -0.00001 0.00474 0.00474 -3.13678 D3 -1.04686 -0.00001 -0.00003 0.00456 0.00453 -1.04233 D4 -3.14146 0.00000 -0.00001 0.00461 0.00460 -3.13686 D5 -1.04721 0.00003 0.00000 0.00484 0.00484 -1.04237 D6 1.04744 0.00000 -0.00002 0.00466 0.00464 1.05208 D7 -1.04720 0.00002 0.00000 0.00493 0.00493 -1.04226 D8 1.04705 0.00005 0.00001 0.00516 0.00518 1.05222 D9 -3.14148 0.00002 -0.00001 0.00498 0.00497 -3.13651 D10 1.04563 -0.00004 -0.00003 -0.00554 -0.00557 1.04006 D11 -1.04877 -0.00004 -0.00003 -0.00557 -0.00560 -1.05437 D12 3.14000 -0.00002 -0.00003 -0.00548 -0.00551 3.13449 D13 3.13977 -0.00002 -0.00001 -0.00518 -0.00519 3.13457 D14 1.04537 -0.00002 -0.00001 -0.00522 -0.00523 1.04014 D15 -1.04905 0.00000 -0.00001 -0.00513 -0.00514 -1.05419 D16 -1.04920 -0.00001 0.00000 -0.00506 -0.00506 -1.05426 D17 3.13959 -0.00001 0.00000 -0.00510 -0.00509 3.13450 D18 1.04517 0.00001 0.00001 -0.00501 -0.00500 1.04017 D19 1.04762 0.00001 -0.00005 -0.00004 -0.00009 1.04753 D20 -3.14105 -0.00001 -0.00006 -0.00010 -0.00016 -3.14121 D21 -1.04687 -0.00001 -0.00004 -0.00007 -0.00011 -1.04699 D22 -3.14099 0.00001 -0.00006 0.00001 -0.00005 -3.14104 D23 -1.04647 -0.00001 -0.00007 -0.00005 -0.00012 -1.04660 D24 1.04770 -0.00001 -0.00006 -0.00002 -0.00008 1.04762 D25 -1.04684 0.00001 -0.00005 0.00002 -0.00003 -1.04686 D26 1.04768 -0.00001 -0.00005 -0.00004 -0.00010 1.04758 D27 -3.14133 0.00000 -0.00004 -0.00002 -0.00005 -3.14138 D28 3.14092 0.00001 0.00004 0.00423 0.00427 -3.13800 D29 1.04640 0.00003 0.00005 0.00438 0.00443 1.05083 D30 -1.04774 0.00000 0.00003 0.00416 0.00419 -1.04355 D31 -1.04762 0.00000 0.00002 0.00418 0.00420 -1.04343 D32 3.14104 0.00002 0.00003 0.00432 0.00435 -3.13779 D33 1.04690 0.00000 0.00001 0.00410 0.00411 1.05102 D34 1.04675 0.00001 0.00002 0.00435 0.00437 1.05112 D35 -1.04777 0.00003 0.00003 0.00449 0.00453 -1.04324 D36 3.14128 0.00001 0.00001 0.00428 0.00429 -3.13762 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.022945 0.001800 NO RMS Displacement 0.008523 0.001200 NO Predicted change in Energy=-1.606416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206861 -0.879846 0.000891 2 1 0 -0.158175 -1.383320 -0.894885 3 1 0 1.297309 -0.867773 0.005656 4 1 0 -0.166065 -1.385100 0.892374 5 6 0 -1.807818 0.544297 0.000166 6 1 0 -2.160077 0.022475 0.890547 7 1 0 -2.159827 1.576382 0.006771 8 1 0 -2.159676 0.033905 -0.896936 9 6 0 0.206719 1.257721 1.233078 10 1 0 1.297110 1.252118 1.222159 11 1 0 -0.162894 2.283577 1.222625 12 1 0 -0.161716 0.736241 2.117073 13 6 0 0.206072 1.256120 -1.234149 14 1 0 -0.160416 2.283051 -1.222117 15 1 0 1.296476 1.247046 -1.226056 16 1 0 -0.166355 0.735977 -2.117208 17 7 0 -0.297030 0.544554 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090483 0.000000 3 H 1.090525 1.787511 0.000000 4 H 1.090458 1.787277 1.787558 0.000000 5 C 2.467208 2.690380 3.411127 2.685882 0.000000 6 H 2.684784 3.028471 3.678191 2.440769 1.090487 7 H 3.410909 3.685027 4.233873 3.678281 1.090483 8 H 2.691010 2.452455 3.684894 3.031450 1.090456 9 C 2.467281 3.411227 2.685829 2.690641 2.467267 10 H 2.688011 3.680388 2.444139 3.033901 3.410990 11 H 3.411245 4.234383 3.680247 3.683513 2.687987 12 H 2.688087 3.682994 3.026500 2.449489 2.688455 13 C 2.467321 2.685967 2.690509 3.411251 2.466977 14 H 3.410947 3.680946 3.682402 4.233963 2.689084 15 H 2.686322 3.023989 2.447361 3.681707 3.410883 16 H 2.690078 2.446540 3.036590 3.681923 2.685966 17 N 1.510900 2.129979 2.129933 2.130031 1.510789 6 7 8 9 10 6 H 0.000000 7 H 1.787648 0.000000 8 H 1.787519 1.787714 0.000000 9 C 2.691632 2.684383 3.410940 0.000000 10 H 3.684308 3.678685 4.233671 1.090459 0.000000 11 H 3.035060 2.442573 3.679769 1.090460 1.787602 12 H 2.450974 3.025171 3.683663 1.090474 1.787505 13 C 3.410992 2.690711 2.684080 2.467227 2.687718 14 H 3.684045 2.450957 3.026787 2.685903 3.026828 15 H 4.234068 3.684339 3.677638 2.689800 2.448220 16 H 3.678396 3.031748 2.440348 3.411132 3.682323 17 N 2.129922 2.129490 2.129490 1.510903 2.129689 11 12 13 14 15 11 H 0.000000 12 H 1.787257 0.000000 13 C 2.688408 3.411192 0.000000 14 H 2.444743 3.680056 1.090434 0.000000 15 H 3.033183 3.682901 1.090472 1.787696 0.000000 16 H 3.680973 4.234284 1.090433 1.787362 1.787517 17 N 2.130019 2.130026 1.510822 2.129467 2.129787 16 17 16 H 0.000000 17 N 2.129866 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 1.478433 0.231641 0.208397 2 1 0 1.663640 1.305228 0.255956 3 1 0 1.781026 -0.242357 1.142746 4 1 0 2.025035 -0.205701 -0.627700 5 6 0 -0.433273 0.645800 -1.295254 6 1 0 0.134547 0.205764 -2.115687 7 1 0 -1.499275 0.466213 -1.438578 8 1 0 -0.238076 1.717051 -1.236831 9 6 0 -0.273404 -1.484704 -0.061234 10 1 0 0.042545 -1.939827 0.877989 11 1 0 -1.342081 -1.640348 -0.212260 12 1 0 0.288161 -1.912519 -0.892350 13 6 0 -0.771804 0.607272 1.148082 14 1 0 -1.836036 0.430896 0.988876 15 1 0 -0.448750 0.137120 2.077449 16 1 0 -0.570536 1.678480 1.180457 17 7 0 0.000012 -0.000008 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106511 4.6105407 4.6098599 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9433039574 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181263695 A.U. after 13 cycles Convg = 0.3665D-08 -V/T = 2.0103 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 -0.000174513 0.000596831 -0.000059111 2 1 0.000057810 0.000089499 0.000180261 3 1 -0.000255778 -0.000043722 -0.000017983 4 1 0.000127673 0.000086529 -0.000161664 5 6 0.000753203 -0.000003399 0.000007054 6 1 0.000028661 0.000201754 -0.000190226 7 1 -0.000037594 -0.000221577 -0.000051268 8 1 -0.000047633 0.000088930 0.000215202 9 6 -0.000216853 -0.000354490 -0.000499011 10 1 -0.000214871 0.000005146 0.000068001 11 1 0.000065230 -0.000208780 -0.000003124 12 1 0.000112129 0.000114392 -0.000138917 13 6 -0.000202946 -0.000296160 0.000630676 14 1 0.000136437 -0.000165005 -0.000106995 15 1 -0.000224718 0.000058789 -0.000050564 16 1 0.000099969 0.000093048 0.000115636 17 7 -0.000006206 -0.000041788 0.000062033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753203 RMS 0.000223595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000769072 RMS 0.000187083 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= -1.72D-04 DEPred=-1.61D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 4.79D-02 DXNew= 8.4853D-01 1.4361D-01 Trust test= 1.07D+00 RLast= 4.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00235 0.04733 Eigenvalues --- 0.04733 0.04735 0.05829 0.05830 0.05830 Eigenvalues --- 0.05831 0.05831 0.05833 0.05834 0.05835 Eigenvalues --- 0.14321 0.14385 0.14909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16156 0.28519 Eigenvalues --- 0.28519 0.28519 0.34109 0.37160 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.50143983D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98418 0.01582 Iteration 1 RMS(Cart)= 0.00582848 RMS(Int)= 0.00003064 Iteration 2 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06071 -0.00021 -0.00002 -0.00043 -0.00045 2.06026 R2 2.06079 -0.00025 -0.00002 -0.00054 -0.00056 2.06023 R3 2.06067 -0.00022 -0.00002 -0.00046 -0.00048 2.06019 R4 2.85519 -0.00077 -0.00006 -0.00244 -0.00250 2.85269 R5 2.06072 -0.00026 -0.00002 -0.00056 -0.00058 2.06014 R6 2.06071 -0.00020 -0.00002 -0.00042 -0.00043 2.06028 R7 2.06066 -0.00020 -0.00002 -0.00041 -0.00043 2.06023 R8 2.85498 -0.00070 -0.00006 -0.00220 -0.00226 2.85272 R9 2.06067 -0.00022 -0.00002 -0.00046 -0.00048 2.06019 R10 2.06067 -0.00022 -0.00002 -0.00045 -0.00047 2.06020 R11 2.06070 -0.00020 -0.00002 -0.00042 -0.00044 2.06026 R12 2.85519 -0.00076 -0.00006 -0.00241 -0.00247 2.85272 R13 2.06062 -0.00020 -0.00002 -0.00041 -0.00043 2.06019 R14 2.06069 -0.00023 -0.00002 -0.00048 -0.00050 2.06019 R15 2.06062 -0.00017 -0.00002 -0.00035 -0.00036 2.06026 R16 2.85504 -0.00069 -0.00006 -0.00218 -0.00224 2.85280 A1 1.92136 -0.00002 0.00013 -0.00076 -0.00064 1.92072 A2 1.92107 -0.00001 0.00014 -0.00059 -0.00045 1.92062 A3 1.89985 -0.00001 -0.00013 0.00057 0.00044 1.90029 A4 1.92146 -0.00005 0.00013 -0.00089 -0.00076 1.92070 A5 1.89974 0.00004 -0.00013 0.00080 0.00067 1.90041 A6 1.89994 0.00005 -0.00014 0.00093 0.00079 1.90073 A7 1.92163 -0.00009 0.00012 -0.00126 -0.00114 1.92049 A8 1.92145 -0.00008 0.00013 -0.00100 -0.00087 1.92058 A9 1.89990 0.00003 -0.00013 0.00076 0.00063 1.90053 A10 1.92177 -0.00012 0.00012 -0.00122 -0.00111 1.92067 A11 1.89931 0.00012 -0.00013 0.00131 0.00118 1.90050 A12 1.89934 0.00014 -0.00012 0.00149 0.00137 1.90071 A13 1.92162 -0.00002 0.00013 -0.00060 -0.00047 1.92114 A14 1.92144 -0.00007 0.00013 -0.00103 -0.00090 1.92054 A15 1.89947 0.00008 -0.00013 0.00110 0.00098 1.90045 A16 1.92105 -0.00001 0.00013 -0.00072 -0.00059 1.92045 A17 1.89992 -0.00004 -0.00014 0.00040 0.00027 1.90019 A18 1.89992 0.00005 -0.00014 0.00090 0.00077 1.90069 A19 1.92179 -0.00011 0.00012 -0.00125 -0.00112 1.92066 A20 1.92130 -0.00008 0.00013 -0.00092 -0.00079 1.92051 A21 1.89929 0.00016 -0.00012 0.00162 0.00150 1.90079 A22 1.92150 -0.00006 0.00013 -0.00105 -0.00092 1.92058 A23 1.89969 0.00007 -0.00013 0.00093 0.00080 1.90049 A24 1.89984 0.00002 -0.00013 0.00073 0.00059 1.90043 A25 1.91064 0.00004 0.00000 0.00022 0.00023 1.91087 A26 1.91062 0.00001 0.00000 0.00002 0.00002 1.91064 A27 1.91074 -0.00006 0.00000 -0.00045 -0.00045 1.91029 A28 1.91071 -0.00005 0.00000 -0.00022 -0.00022 1.91049 A29 1.91045 0.00002 0.00000 0.00019 0.00019 1.91064 A30 1.91063 0.00004 0.00000 0.00024 0.00024 1.91087 D1 1.05192 0.00000 -0.00007 -0.00686 -0.00693 1.04499 D2 -3.13678 -0.00003 -0.00007 -0.00698 -0.00705 3.13935 D3 -1.04233 -0.00001 -0.00007 -0.00695 -0.00702 -1.04935 D4 -3.13686 -0.00001 -0.00007 -0.00698 -0.00705 3.13928 D5 -1.04237 -0.00003 -0.00008 -0.00710 -0.00717 -1.04955 D6 1.05208 -0.00002 -0.00007 -0.00707 -0.00714 1.04494 D7 -1.04226 -0.00001 -0.00008 -0.00703 -0.00711 -1.04938 D8 1.05222 -0.00004 -0.00008 -0.00715 -0.00724 1.04499 D9 -3.13651 -0.00002 -0.00008 -0.00713 -0.00721 3.13947 D10 1.04006 0.00006 0.00009 0.01423 0.01432 1.05438 D11 -1.05437 0.00005 0.00009 0.01421 0.01429 -1.04007 D12 3.13449 0.00002 0.00009 0.01393 0.01402 -3.13468 D13 3.13457 0.00004 0.00008 0.01393 0.01401 -3.13460 D14 1.04014 0.00003 0.00008 0.01391 0.01399 1.05413 D15 -1.05419 0.00000 0.00008 0.01363 0.01371 -1.04047 D16 -1.05426 0.00005 0.00008 0.01411 0.01419 -1.04007 D17 3.13450 0.00004 0.00008 0.01408 0.01417 -3.13452 D18 1.04017 0.00001 0.00008 0.01381 0.01389 1.05406 D19 1.04753 -0.00002 0.00000 0.00061 0.00061 1.04814 D20 -3.14121 0.00000 0.00000 0.00076 0.00076 -3.14045 D21 -1.04699 0.00002 0.00000 0.00100 0.00100 -1.04598 D22 -3.14104 -0.00001 0.00000 0.00077 0.00077 -3.14027 D23 -1.04660 0.00001 0.00000 0.00092 0.00092 -1.04567 D24 1.04762 0.00003 0.00000 0.00117 0.00117 1.04879 D25 -1.04686 -0.00002 0.00000 0.00067 0.00067 -1.04620 D26 1.04758 0.00000 0.00000 0.00082 0.00082 1.04840 D27 -3.14138 0.00002 0.00000 0.00106 0.00106 -3.14032 D28 -3.13800 0.00000 -0.00007 -0.00394 -0.00401 3.14118 D29 1.05083 -0.00002 -0.00007 -0.00405 -0.00412 1.04670 D30 -1.04355 0.00000 -0.00007 -0.00405 -0.00412 -1.04767 D31 -1.04343 0.00000 -0.00007 -0.00394 -0.00400 -1.04743 D32 -3.13779 -0.00002 -0.00007 -0.00405 -0.00412 3.14128 D33 1.05102 0.00000 -0.00007 -0.00404 -0.00411 1.04691 D34 1.05112 -0.00002 -0.00007 -0.00422 -0.00429 1.04683 D35 -1.04324 -0.00004 -0.00007 -0.00433 -0.00441 -1.04765 D36 -3.13762 -0.00001 -0.00007 -0.00433 -0.00440 3.14117 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.025333 0.001800 NO RMS Displacement 0.005829 0.001200 NO Predicted change in Energy=-7.780302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206203 -0.878647 -0.000980 2 1 0 -0.164193 -1.383113 -0.893702 3 1 0 1.296372 -0.867461 -0.003164 4 1 0 -0.160575 -1.383644 0.892887 5 6 0 -1.806631 0.544883 -0.000191 6 1 0 -2.159882 0.034932 0.896277 7 1 0 -2.159404 1.576465 -0.006635 8 1 0 -2.159769 0.023603 -0.890224 9 6 0 0.205871 1.255221 1.233349 10 1 0 1.296024 1.250562 1.223478 11 1 0 -0.164029 2.280726 1.224930 12 1 0 -0.161961 0.732740 2.116716 13 6 0 0.206552 1.256790 -1.232055 14 1 0 -0.162097 2.282732 -1.222536 15 1 0 1.296700 1.251316 -1.222117 16 1 0 -0.161646 0.735738 -2.116114 17 7 0 -0.297039 0.544579 0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090244 0.000000 3 H 1.090228 1.786674 0.000000 4 H 1.090205 1.786593 1.786631 0.000000 5 C 2.465348 2.685728 3.409304 2.688179 0.000000 6 H 2.690363 3.032763 3.683612 2.451448 1.090179 7 H 3.409355 3.677888 4.232632 3.683300 1.090253 8 H 2.683772 2.441554 3.677741 3.025988 1.090229 9 C 2.465149 3.409120 2.687738 2.685852 2.465029 10 H 2.687106 3.681159 2.447585 3.028203 3.409079 11 H 3.409042 4.232295 3.681313 3.679385 2.685557 12 H 2.686401 3.679601 3.030062 2.444758 2.687290 13 C 2.464881 2.687196 2.685204 3.409113 2.465200 14 H 3.409129 3.680564 3.679363 4.232887 2.686771 15 H 2.686466 3.030227 2.444394 3.679662 3.409226 16 H 2.686139 2.446186 3.026651 3.680471 2.686919 17 N 1.509578 2.128966 2.129044 2.129265 1.509593 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786537 1.786648 0.000000 9 C 2.683190 2.689848 3.409208 0.000000 10 H 3.678057 3.682306 4.232691 1.090208 0.000000 11 H 3.022422 2.448318 3.681231 1.090211 1.786895 12 H 2.442969 3.034843 3.679104 1.090240 1.786543 13 C 3.409215 2.683579 2.690181 2.465405 2.686379 14 H 3.678739 2.442635 3.033939 2.687481 3.028940 15 H 4.232629 3.678013 3.683017 2.686864 2.445595 16 H 3.682197 3.024527 2.449988 3.409374 3.680043 17 N 2.129106 2.129140 2.129278 1.509595 2.129075 11 12 13 14 15 11 H 0.000000 12 H 1.786491 0.000000 13 C 2.687480 3.409501 0.000000 14 H 2.447468 3.681451 1.090206 0.000000 15 H 3.030092 3.680275 1.090207 1.786592 0.000000 16 H 3.680974 4.232831 1.090241 1.786525 1.786567 17 N 2.128885 2.129271 1.509639 2.129361 2.129143 16 17 16 H 0.000000 17 N 2.129121 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 0.782262 -0.758360 -1.044849 2 1 0 1.394740 -0.053455 -1.607533 3 1 0 1.417690 -1.491176 -0.547044 4 1 0 0.083315 -1.262171 -1.712827 5 6 0 -0.882939 1.021607 -0.675034 6 1 0 -1.574189 0.505431 -1.341536 7 1 0 -1.437666 1.568028 0.088087 8 1 0 -0.256588 1.708075 -1.245162 9 6 0 -0.856016 -0.963840 0.785664 10 1 0 -0.209522 -1.696117 1.269781 11 1 0 -1.417229 -0.406286 1.535819 12 1 0 -1.541874 -1.464992 0.102239 13 6 0 0.956716 0.700535 0.934249 14 1 0 0.382896 1.245262 1.684284 15 1 0 1.588921 -0.045351 1.416456 16 1 0 1.569786 1.393225 0.357232 17 7 0 -0.000060 -0.000018 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171783 4.6164272 4.6156493 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0685774866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181260791 A.U. after 13 cycles Convg = 0.2957D-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 0.000021947 -0.000037453 -0.000076996 2 1 -0.000018230 0.000021200 0.000084174 3 1 -0.000054181 0.000043783 0.000030204 4 1 -0.000039891 0.000063814 -0.000008097 5 6 -0.000004275 -0.000043055 -0.000026189 6 1 0.000070363 -0.000002764 0.000022975 7 1 0.000041987 0.000006331 0.000006428 8 1 0.000062291 0.000029414 -0.000012183 9 6 -0.000029407 -0.000002214 -0.000033724 10 1 -0.000020119 -0.000025967 -0.000061884 11 1 0.000023576 0.000010552 0.000022806 12 1 -0.000038911 0.000034528 -0.000076480 13 6 -0.000037093 -0.000024609 0.000122909 14 1 0.000000229 -0.000032760 -0.000033169 15 1 0.000014508 -0.000014874 -0.000004582 16 1 -0.000013561 0.000033582 -0.000005737 17 7 0.000020767 -0.000059508 0.000049546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122909 RMS 0.000041088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000170367 RMS 0.000044986 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= 2.90D-06 DEPred=-7.78D-06 R=-3.73D-01 Trust test=-3.73D-01 RLast= 4.94D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00222 0.00230 0.00230 0.00283 0.04731 Eigenvalues --- 0.04735 0.04743 0.05812 0.05821 0.05821 Eigenvalues --- 0.05822 0.05823 0.05823 0.05824 0.05854 Eigenvalues --- 0.14023 0.14401 0.14635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.17327 0.28504 Eigenvalues --- 0.28519 0.28533 0.30565 0.36689 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.80308062D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94826 0.03283 0.01891 Iteration 1 RMS(Cart)= 0.00184672 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06026 -0.00007 0.00000 -0.00022 -0.00021 2.06005 R2 2.06023 -0.00005 0.00001 -0.00018 -0.00017 2.06006 R3 2.06019 -0.00003 0.00000 -0.00012 -0.00011 2.06007 R4 2.85269 -0.00012 0.00006 -0.00054 -0.00049 2.85220 R5 2.06014 0.00000 0.00001 -0.00005 -0.00005 2.06009 R6 2.06028 -0.00001 0.00000 -0.00007 -0.00007 2.06021 R7 2.06023 -0.00002 0.00000 -0.00010 -0.00009 2.06014 R8 2.85272 -0.00017 0.00005 -0.00070 -0.00065 2.85206 R9 2.06019 -0.00002 0.00000 -0.00010 -0.00009 2.06010 R10 2.06020 0.00000 0.00000 -0.00004 -0.00004 2.06016 R11 2.06026 -0.00006 0.00000 -0.00020 -0.00019 2.06006 R12 2.85272 -0.00014 0.00005 -0.00060 -0.00055 2.85217 R13 2.06019 -0.00002 0.00000 -0.00010 -0.00010 2.06009 R14 2.06019 0.00001 0.00000 -0.00002 -0.00001 2.06018 R15 2.06026 -0.00001 0.00000 -0.00006 -0.00006 2.06019 R16 2.85280 -0.00010 0.00005 -0.00045 -0.00040 2.85240 A1 1.92072 0.00005 0.00018 0.00026 0.00045 1.92116 A2 1.92062 0.00002 0.00019 -0.00030 -0.00011 1.92051 A3 1.90029 0.00002 -0.00018 0.00042 0.00024 1.90053 A4 1.92070 0.00006 0.00019 -0.00006 0.00013 1.92083 A5 1.90041 -0.00005 -0.00019 0.00005 -0.00014 1.90027 A6 1.90073 -0.00009 -0.00021 -0.00037 -0.00057 1.90016 A7 1.92049 0.00006 0.00020 -0.00002 0.00018 1.92067 A8 1.92058 0.00008 0.00020 0.00020 0.00040 1.92098 A9 1.90053 -0.00009 -0.00019 -0.00027 -0.00046 1.90007 A10 1.92067 0.00004 0.00020 -0.00005 0.00015 1.92082 A11 1.90050 -0.00003 -0.00022 0.00015 -0.00006 1.90043 A12 1.90071 -0.00006 -0.00022 -0.00001 -0.00022 1.90049 A13 1.92114 0.00001 0.00018 -0.00015 0.00003 1.92117 A14 1.92054 0.00007 0.00020 0.00010 0.00030 1.92084 A15 1.90045 -0.00009 -0.00020 -0.00024 -0.00044 1.90001 A16 1.92045 -0.00001 0.00019 -0.00033 -0.00014 1.92032 A17 1.90019 0.00008 -0.00018 0.00071 0.00053 1.90072 A18 1.90069 -0.00006 -0.00020 -0.00008 -0.00028 1.90040 A19 1.92066 0.00000 0.00021 -0.00026 -0.00005 1.92062 A20 1.92051 -0.00004 0.00019 -0.00065 -0.00046 1.92006 A21 1.90079 0.00001 -0.00023 0.00040 0.00017 1.90097 A22 1.92058 0.00000 0.00020 -0.00024 -0.00004 1.92054 A23 1.90049 0.00000 -0.00020 0.00035 0.00015 1.90065 A24 1.90043 0.00003 -0.00019 0.00042 0.00023 1.90066 A25 1.91087 -0.00004 -0.00001 -0.00029 -0.00030 1.91057 A26 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A27 1.91029 0.00004 0.00002 0.00038 0.00040 1.91069 A28 1.91049 0.00002 0.00001 0.00001 0.00002 1.91051 A29 1.91064 0.00000 -0.00001 0.00007 0.00006 1.91070 A30 1.91087 -0.00003 -0.00001 -0.00016 -0.00017 1.91071 D1 1.04499 -0.00002 0.00027 -0.00087 -0.00060 1.04439 D2 3.13935 -0.00001 0.00028 -0.00104 -0.00077 3.13858 D3 -1.04935 -0.00003 0.00028 -0.00101 -0.00073 -1.05009 D4 3.13928 0.00002 0.00028 -0.00027 0.00000 3.13928 D5 -1.04955 0.00002 0.00028 -0.00045 -0.00017 -1.04971 D6 1.04494 0.00001 0.00028 -0.00042 -0.00013 1.04480 D7 -1.04938 0.00000 0.00027 -0.00054 -0.00027 -1.04964 D8 1.04499 0.00001 0.00028 -0.00071 -0.00044 1.04455 D9 3.13947 -0.00001 0.00028 -0.00068 -0.00040 3.13907 D10 1.05438 -0.00002 -0.00064 -0.00242 -0.00305 1.05133 D11 -1.04007 -0.00001 -0.00063 -0.00223 -0.00286 -1.04294 D12 -3.13468 0.00001 -0.00062 -0.00209 -0.00271 -3.13739 D13 -3.13460 -0.00002 -0.00063 -0.00252 -0.00314 -3.13774 D14 1.05413 -0.00002 -0.00063 -0.00233 -0.00295 1.05118 D15 -1.04047 0.00001 -0.00061 -0.00219 -0.00280 -1.04327 D16 -1.04007 -0.00002 -0.00064 -0.00249 -0.00313 -1.04320 D17 -3.13452 -0.00002 -0.00064 -0.00230 -0.00294 -3.13746 D18 1.05406 0.00001 -0.00062 -0.00216 -0.00279 1.05127 D19 1.04814 0.00001 -0.00003 -0.00348 -0.00351 1.04464 D20 -3.14045 -0.00002 -0.00004 -0.00384 -0.00387 3.13887 D21 -1.04598 -0.00002 -0.00005 -0.00384 -0.00389 -1.04987 D22 -3.14027 0.00002 -0.00004 -0.00338 -0.00342 3.13950 D23 -1.04567 -0.00002 -0.00005 -0.00374 -0.00379 -1.04946 D24 1.04879 -0.00002 -0.00006 -0.00374 -0.00380 1.04499 D25 -1.04620 0.00001 -0.00003 -0.00340 -0.00344 -1.04963 D26 1.04840 -0.00002 -0.00004 -0.00376 -0.00380 1.04460 D27 -3.14032 -0.00002 -0.00005 -0.00376 -0.00382 3.13905 D28 3.14118 -0.00001 0.00013 0.00102 0.00115 -3.14086 D29 1.04670 0.00001 0.00013 0.00110 0.00123 1.04793 D30 -1.04767 -0.00001 0.00013 0.00114 0.00127 -1.04640 D31 -1.04743 -0.00001 0.00013 0.00115 0.00128 -1.04615 D32 3.14128 0.00001 0.00013 0.00124 0.00137 -3.14054 D33 1.04691 0.00000 0.00013 0.00127 0.00141 1.04831 D34 1.04683 0.00001 0.00014 0.00132 0.00146 1.04829 D35 -1.04765 0.00003 0.00014 0.00140 0.00155 -1.04610 D36 3.14117 0.00001 0.00015 0.00144 0.00159 -3.14043 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006384 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-6.807810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206364 -0.878357 -0.000684 2 1 0 -0.164374 -1.383504 -0.892740 3 1 0 1.296439 -0.866862 -0.002960 4 1 0 -0.160314 -1.382496 0.893634 5 6 0 -1.806243 0.544185 -0.000176 6 1 0 -2.158710 0.031554 0.895042 7 1 0 -2.159398 1.575613 -0.003672 8 1 0 -2.158978 0.025240 -0.891671 9 6 0 0.205630 1.255428 1.232863 10 1 0 1.295728 1.247541 1.224459 11 1 0 -0.161251 2.281980 1.222906 12 1 0 -0.165199 0.735006 2.116067 13 6 0 0.206191 1.256909 -1.231985 14 1 0 -0.161740 2.283049 -1.221955 15 1 0 1.296338 1.250749 -1.222930 16 1 0 -0.162992 0.736834 -2.116168 17 7 0 -0.296997 0.544554 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090131 0.000000 3 H 1.090138 1.786786 0.000000 4 H 1.090145 1.786380 1.786586 0.000000 5 C 2.464592 2.684845 3.408475 2.687021 0.000000 6 H 2.687719 3.029180 3.681251 2.448086 1.090155 7 H 3.408637 3.677899 4.231843 3.681291 1.090218 8 H 2.684247 2.441927 3.677711 3.027159 1.090178 9 C 2.464685 3.408673 2.687235 2.684703 2.464525 10 H 2.684610 3.679243 2.444843 3.024334 3.408323 11 H 3.408818 4.232227 3.680056 3.679240 2.687352 12 H 2.687309 3.679811 3.031937 2.445032 2.684757 13 C 2.464845 2.687785 2.685060 3.408672 2.464797 14 H 3.409030 3.681304 3.678882 4.232250 2.687151 15 H 2.686079 3.030181 2.443891 3.679084 3.408866 16 H 2.687106 2.447982 3.027776 3.681098 2.686041 17 N 1.509320 2.128833 2.128648 2.128577 1.509246 6 7 8 9 10 6 H 0.000000 7 H 1.786563 0.000000 8 H 1.786724 1.786673 0.000000 9 C 2.683671 2.687916 3.408573 0.000000 10 H 3.676993 3.681553 4.231668 1.090159 0.000000 11 H 3.026840 2.448681 3.681742 1.090188 1.786856 12 H 2.441277 3.029314 3.677690 1.090138 1.786606 13 C 3.408591 2.684462 2.688279 2.464848 2.687247 14 H 3.679510 2.444446 3.032449 2.686465 3.030088 15 H 4.231973 3.678891 3.681143 2.687114 2.447392 16 H 3.680720 3.025199 2.447391 3.408934 3.680826 17 N 2.128449 2.128763 2.128775 1.509304 2.128459 11 12 13 14 15 11 H 0.000000 12 H 1.786304 0.000000 13 C 2.685568 3.408778 0.000000 14 H 2.444861 3.679516 1.090154 0.000000 15 H 3.028220 3.681165 1.090202 1.786515 0.000000 16 H 3.679252 4.232236 1.090208 1.786169 1.786512 17 N 2.129002 2.128733 1.509425 2.129263 2.129064 16 17 16 H 0.000000 17 N 2.129078 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 -0.415562 -1.424355 0.276720 2 1 0 0.057306 -2.078674 -0.455841 3 1 0 -0.095529 -1.696032 1.282787 4 1 0 -1.500372 -1.496930 0.197124 5 6 0 -0.434058 0.389203 -1.392076 6 1 0 -1.518913 0.305529 -1.459355 7 1 0 -0.125969 1.417353 -1.583290 8 1 0 0.038059 -0.282130 -2.109645 9 6 0 -0.651302 0.918401 1.005139 10 1 0 -0.333554 0.627094 2.006450 11 1 0 -0.343444 1.943556 0.798276 12 1 0 -1.734023 0.828468 0.915533 13 6 0 1.500894 0.116730 0.110236 14 1 0 1.790841 1.148290 -0.090388 15 1 0 1.804098 -0.167333 1.118162 16 1 0 1.961453 -0.549004 -0.619995 17 7 0 0.000032 -0.000009 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185719 4.6179103 4.6176155 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1015651501 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181277968 A.U. after 11 cycles Convg = 0.5184D-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 -0.000050895 0.000060629 0.000057043 2 1 0.000066174 -0.000028437 -0.000031119 3 1 0.000025086 -0.000109417 -0.000005704 4 1 0.000053231 -0.000047827 0.000003442 5 6 -0.000071907 0.000058994 0.000008581 6 1 -0.000058963 -0.000017574 -0.000055284 7 1 0.000016463 -0.000087369 0.000011242 8 1 -0.000038387 -0.000000158 0.000025851 9 6 0.000028149 -0.000019675 0.000012441 10 1 -0.000005868 0.000103640 0.000033149 11 1 0.000005130 0.000021755 -0.000049625 12 1 0.000060573 -0.000017190 0.000009335 13 6 0.000029697 -0.000097523 -0.000077718 14 1 0.000028917 0.000033916 0.000062911 15 1 -0.000022507 0.000083580 0.000017589 16 1 -0.000001278 -0.000049392 0.000059653 17 7 -0.000063615 0.000112049 -0.000081788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112049 RMS 0.000052183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152806 RMS 0.000049043 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= -1.72D-05 DEPred=-6.81D-07 R= 2.52D+01 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 4.2426D-01 4.4877D-02 Trust test= 2.52D+01 RLast= 1.50D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00248 0.00377 0.04691 Eigenvalues --- 0.04733 0.04858 0.05613 0.05821 0.05822 Eigenvalues --- 0.05823 0.05825 0.05826 0.05829 0.06216 Eigenvalues --- 0.11694 0.14406 0.14810 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16132 0.20642 0.27890 Eigenvalues --- 0.28519 0.28696 0.34874 0.36725 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37331 0.43231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.62202720D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55035 0.41714 0.02847 0.00405 Iteration 1 RMS(Cart)= 0.00151790 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06005 0.00002 0.00011 -0.00019 -0.00008 2.05997 R2 2.06006 0.00002 0.00009 -0.00017 -0.00008 2.05999 R3 2.06007 0.00001 0.00006 -0.00012 -0.00006 2.06002 R4 2.85220 0.00015 0.00029 -0.00037 -0.00009 2.85211 R5 2.06009 -0.00002 0.00003 -0.00011 -0.00007 2.06002 R6 2.06021 -0.00008 0.00004 -0.00020 -0.00016 2.06006 R7 2.06014 -0.00001 0.00005 -0.00013 -0.00007 2.06006 R8 2.85206 0.00015 0.00035 -0.00050 -0.00015 2.85191 R9 2.06010 0.00000 0.00005 -0.00011 -0.00006 2.06004 R10 2.06016 0.00001 0.00003 -0.00005 -0.00002 2.06014 R11 2.06006 0.00000 0.00010 -0.00020 -0.00011 2.05996 R12 2.85217 0.00008 0.00031 -0.00056 -0.00025 2.85192 R13 2.06009 0.00002 0.00005 -0.00008 -0.00003 2.06007 R14 2.06018 -0.00002 0.00002 -0.00007 -0.00005 2.06013 R15 2.06019 -0.00003 0.00004 -0.00011 -0.00008 2.06012 R16 2.85240 -0.00005 0.00024 -0.00065 -0.00041 2.85199 A1 1.92116 -0.00010 -0.00015 -0.00006 -0.00021 1.92096 A2 1.92051 -0.00003 0.00010 -0.00020 -0.00010 1.92041 A3 1.90053 0.00002 -0.00016 0.00029 0.00013 1.90066 A4 1.92083 -0.00010 0.00000 -0.00022 -0.00022 1.92061 A5 1.90027 0.00015 0.00001 0.00039 0.00039 1.90066 A6 1.90016 0.00007 0.00020 -0.00019 0.00001 1.90017 A7 1.92067 -0.00003 -0.00001 -0.00001 -0.00002 1.92065 A8 1.92098 -0.00007 -0.00012 0.00005 -0.00007 1.92091 A9 1.90007 0.00010 0.00015 -0.00003 0.00012 1.90018 A10 1.92082 -0.00002 0.00000 -0.00005 -0.00005 1.92077 A11 1.90043 -0.00002 -0.00004 -0.00002 -0.00006 1.90037 A12 1.90049 0.00005 0.00002 0.00007 0.00009 1.90058 A13 1.92117 -0.00005 0.00003 -0.00034 -0.00031 1.92087 A14 1.92084 -0.00005 -0.00007 0.00012 0.00004 1.92088 A15 1.90001 0.00011 0.00014 -0.00001 0.00012 1.90013 A16 1.92032 0.00003 0.00011 0.00001 0.00013 1.92044 A17 1.90072 -0.00007 -0.00028 0.00024 -0.00004 1.90068 A18 1.90040 0.00003 0.00007 -0.00001 0.00006 1.90046 A19 1.92062 -0.00004 0.00009 -0.00043 -0.00034 1.92027 A20 1.92006 0.00008 0.00026 -0.00014 0.00012 1.92018 A21 1.90097 -0.00005 -0.00016 0.00007 -0.00009 1.90088 A22 1.92054 0.00004 0.00008 0.00010 0.00018 1.92072 A23 1.90065 0.00005 -0.00013 0.00031 0.00019 1.90083 A24 1.90066 -0.00008 -0.00016 0.00010 -0.00006 1.90060 A25 1.91057 -0.00002 0.00013 -0.00020 -0.00007 1.91050 A26 1.91062 0.00003 0.00001 0.00017 0.00018 1.91080 A27 1.91069 0.00001 -0.00017 0.00028 0.00012 1.91081 A28 1.91051 0.00002 0.00000 0.00014 0.00014 1.91065 A29 1.91070 0.00001 -0.00003 0.00006 0.00002 1.91073 A30 1.91071 -0.00005 0.00007 -0.00046 -0.00039 1.91032 D1 1.04439 0.00001 0.00048 0.00021 0.00069 1.04508 D2 3.13858 0.00004 0.00056 0.00037 0.00093 3.13951 D3 -1.05009 0.00000 0.00054 0.00009 0.00063 -1.04946 D4 3.13928 -0.00001 0.00021 0.00054 0.00075 3.14003 D5 -1.04971 0.00002 0.00029 0.00070 0.00099 -1.04872 D6 1.04480 -0.00002 0.00027 0.00042 0.00069 1.04550 D7 -1.04964 0.00000 0.00033 0.00039 0.00072 -1.04892 D8 1.04455 0.00003 0.00041 0.00055 0.00096 1.04551 D9 3.13907 -0.00001 0.00040 0.00027 0.00066 3.13973 D10 1.05133 0.00000 0.00093 -0.00393 -0.00300 1.04833 D11 -1.04294 -0.00004 0.00084 -0.00410 -0.00326 -1.04620 D12 -3.13739 0.00000 0.00078 -0.00367 -0.00288 -3.14027 D13 -3.13774 0.00001 0.00098 -0.00397 -0.00299 -3.14074 D14 1.05118 -0.00003 0.00089 -0.00415 -0.00326 1.04793 D15 -1.04327 0.00001 0.00083 -0.00371 -0.00288 -1.04615 D16 -1.04320 0.00000 0.00097 -0.00401 -0.00304 -1.04624 D17 -3.13746 -0.00004 0.00088 -0.00418 -0.00330 -3.14076 D18 1.05127 0.00000 0.00082 -0.00374 -0.00292 1.04835 D19 1.04464 0.00003 0.00156 0.00116 0.00272 1.04735 D20 3.13887 0.00004 0.00172 0.00111 0.00283 -3.14149 D21 -1.04987 0.00004 0.00172 0.00099 0.00271 -1.04716 D22 3.13950 -0.00001 0.00151 0.00088 0.00239 -3.14129 D23 -1.04946 0.00000 0.00167 0.00083 0.00251 -1.04695 D24 1.04499 0.00000 0.00167 0.00071 0.00238 1.04737 D25 -1.04963 0.00001 0.00152 0.00104 0.00256 -1.04707 D26 1.04460 0.00002 0.00168 0.00099 0.00267 1.04727 D27 3.13905 0.00002 0.00168 0.00087 0.00255 -3.14159 D28 -3.14086 0.00001 -0.00040 -0.00040 -0.00080 3.14153 D29 1.04793 0.00002 -0.00044 -0.00037 -0.00081 1.04713 D30 -1.04640 0.00002 -0.00045 -0.00030 -0.00075 -1.04715 D31 -1.04615 -0.00004 -0.00046 -0.00069 -0.00116 -1.04731 D32 -3.14054 -0.00003 -0.00050 -0.00066 -0.00116 3.14148 D33 1.04831 -0.00003 -0.00052 -0.00059 -0.00111 1.04720 D34 1.04829 -0.00001 -0.00054 -0.00033 -0.00086 1.04743 D35 -1.04610 0.00000 -0.00057 -0.00029 -0.00086 -1.04697 D36 -3.14043 0.00000 -0.00059 -0.00023 -0.00081 -3.14125 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005288 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-5.582119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205954 -0.878531 -0.000298 2 1 0 -0.164202 -1.383693 -0.892536 3 1 0 1.295998 -0.867746 -0.001739 4 1 0 -0.161498 -1.382571 0.893721 5 6 0 -1.806194 0.544382 -0.000239 6 1 0 -2.158915 0.029387 0.893474 7 1 0 -2.159061 1.575827 -0.000913 8 1 0 -2.159058 0.028038 -0.893144 9 6 0 0.205827 1.255761 1.232384 10 1 0 1.295895 1.250179 1.222566 11 1 0 -0.162916 2.281643 1.223194 12 1 0 -0.162781 0.734352 2.115867 13 6 0 0.206326 1.256468 -1.231839 14 1 0 -0.162117 2.282413 -1.222293 15 1 0 1.296448 1.251229 -1.222279 16 1 0 -0.162184 0.735820 -2.115916 17 7 0 -0.297026 0.544465 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090088 0.000000 3 H 1.090099 1.786590 0.000000 4 H 1.090114 1.786259 1.786390 0.000000 5 C 2.464431 2.685108 3.408475 2.686511 0.000000 6 H 2.686215 3.027459 3.680038 2.446079 1.090117 7 H 3.408397 3.678751 4.231841 3.680047 1.090135 8 H 2.685576 2.443856 3.678918 3.028688 1.090139 9 C 2.464692 3.408654 2.687157 2.685222 2.464477 10 H 2.686033 3.680057 2.446330 3.027129 3.408277 11 H 3.408768 4.232139 3.680699 3.678998 2.686118 12 H 2.686170 3.679212 3.029688 2.444382 2.686037 13 C 2.464734 2.687539 2.685669 3.408494 2.464578 14 H 3.408858 3.680907 3.679586 4.231977 2.686477 15 H 2.686688 3.030683 2.445357 3.679670 3.408724 16 H 2.686539 2.447243 3.027781 3.680421 2.686169 17 N 1.509273 2.128858 2.128865 2.128519 1.509168 6 7 8 9 10 6 H 0.000000 7 H 1.786449 0.000000 8 H 1.786618 1.786540 0.000000 9 C 2.685304 2.686291 3.408497 0.000000 10 H 3.678906 3.679628 4.231613 1.090126 0.000000 11 H 3.027439 2.445652 3.679974 1.090179 1.786629 12 H 2.444539 3.028856 3.679421 1.090083 1.786561 13 C 3.408380 2.685559 2.686782 2.464224 2.685387 14 H 3.679647 2.445163 3.029574 2.686045 3.027976 15 H 4.231884 3.679354 3.680359 2.686047 2.444845 16 H 3.680001 3.027601 2.446146 3.408355 3.679132 17 N 2.128439 2.128587 2.128743 1.509171 2.128408 11 12 13 14 15 11 H 0.000000 12 H 1.786330 0.000000 13 C 2.685985 3.408223 0.000000 14 H 2.445488 3.679648 1.090140 0.000000 15 H 3.028504 3.679637 1.090176 1.786267 0.000000 16 H 3.679569 4.231782 1.090167 1.786200 1.786572 17 N 2.128850 2.128617 1.509210 2.129000 2.128994 16 17 16 H 0.000000 17 N 2.128816 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 -1.137916 -0.968691 0.211811 2 1 0 -1.569869 -1.223117 -0.756164 3 1 0 -0.752399 -1.865682 0.696680 4 1 0 -1.890097 -0.496308 0.843813 5 6 0 -0.519720 1.246722 -0.673175 6 1 0 -1.276867 1.702553 -0.034973 7 1 0 0.309239 1.938811 -0.822278 8 1 0 -0.955902 0.973391 -1.634132 9 6 0 0.606158 0.363618 1.333357 10 1 0 0.978114 -0.543169 1.810599 11 1 0 1.426063 1.063189 1.169506 12 1 0 -0.160524 0.825909 1.955264 13 6 0 1.051461 -0.641667 -0.871978 14 1 0 1.868147 0.065323 -1.018927 15 1 0 1.420255 -1.540462 -0.377365 16 1 0 0.604334 -0.900141 -1.832048 17 7 0 -0.000055 -0.000027 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193791 4.6183685 4.6181374 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1142730801 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181275320 A.U. after 11 cycles Convg = 0.2647D-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 -0.000075071 -0.000046526 0.000061315 2 1 0.000051193 0.000007119 -0.000072720 3 1 0.000032619 0.000016659 0.000007979 4 1 0.000038489 -0.000043420 0.000046642 5 6 -0.000051564 0.000091568 0.000023299 6 1 -0.000042989 -0.000027904 0.000000444 7 1 -0.000065003 -0.000010254 -0.000008704 8 1 -0.000044616 0.000019332 -0.000020316 9 6 0.000023283 0.000011292 0.000048808 10 1 0.000042247 0.000045518 0.000062683 11 1 0.000036318 0.000008988 -0.000047938 12 1 -0.000001720 -0.000059257 0.000063461 13 6 0.000060799 0.000009793 -0.000188096 14 1 -0.000054555 -0.000000509 0.000063143 15 1 -0.000003849 -0.000032492 0.000024434 16 1 0.000024393 -0.000047595 -0.000001226 17 7 0.000030025 0.000057689 -0.000063209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188096 RMS 0.000050260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204168 RMS 0.000047688 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= 2.65D-06 DEPred=-5.58D-07 R=-4.74D+00 Trust test=-4.74D+00 RLast= 1.26D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00092 0.00233 0.00261 0.00382 0.04699 Eigenvalues --- 0.04792 0.04860 0.05609 0.05821 0.05822 Eigenvalues --- 0.05823 0.05824 0.05827 0.06036 0.06377 Eigenvalues --- 0.13397 0.14395 0.14899 0.15776 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.19079 0.24620 0.28253 Eigenvalues --- 0.28522 0.31090 0.36838 0.37005 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37285 0.39243 0.56221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.00945341D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79428 -0.13540 0.22871 0.11089 0.00152 Iteration 1 RMS(Cart)= 0.00322240 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000952 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 2.05997 0.00004 0.00014 -0.00030 -0.00016 2.05981 R2 2.05999 0.00003 0.00013 -0.00028 -0.00015 2.05984 R3 2.06002 0.00004 0.00010 -0.00017 -0.00007 2.05995 R4 2.85211 0.00008 0.00046 -0.00083 -0.00037 2.85175 R5 2.06002 0.00003 0.00009 -0.00017 -0.00008 2.05995 R6 2.06006 0.00001 0.00010 -0.00031 -0.00021 2.05985 R7 2.06006 0.00002 0.00009 -0.00022 -0.00012 2.05994 R8 2.85191 0.00020 0.00050 -0.00065 -0.00015 2.85177 R9 2.06004 0.00004 0.00010 -0.00015 -0.00006 2.05998 R10 2.06014 -0.00001 0.00007 -0.00016 -0.00009 2.06005 R11 2.05996 0.00008 0.00014 -0.00022 -0.00008 2.05988 R12 2.85192 0.00014 0.00051 -0.00090 -0.00039 2.85153 R13 2.06007 0.00002 0.00009 -0.00016 -0.00007 2.05999 R14 2.06013 -0.00001 0.00007 -0.00017 -0.00010 2.06003 R15 2.06012 0.00002 0.00008 -0.00018 -0.00011 2.06001 R16 2.85199 0.00006 0.00047 -0.00115 -0.00068 2.85131 A1 1.92096 -0.00001 -0.00003 -0.00025 -0.00027 1.92069 A2 1.92041 0.00001 0.00012 0.00017 0.00029 1.92071 A3 1.90066 -0.00001 -0.00017 0.00045 0.00028 1.90094 A4 1.92061 -0.00003 0.00010 -0.00048 -0.00038 1.92023 A5 1.90066 -0.00005 -0.00012 -0.00002 -0.00014 1.90052 A6 1.90017 0.00008 0.00009 0.00014 0.00023 1.90040 A7 1.92065 -0.00004 0.00008 -0.00016 -0.00008 1.92057 A8 1.92091 -0.00004 -0.00001 -0.00006 -0.00007 1.92084 A9 1.90018 0.00003 0.00005 -0.00005 0.00000 1.90018 A10 1.92077 -0.00006 0.00009 -0.00045 -0.00036 1.92041 A11 1.90037 0.00008 -0.00011 0.00048 0.00037 1.90074 A12 1.90058 0.00004 -0.00011 0.00026 0.00015 1.90073 A13 1.92087 -0.00005 0.00012 -0.00075 -0.00064 1.92023 A14 1.92088 -0.00005 0.00000 0.00000 0.00001 1.92089 A15 1.90013 0.00011 0.00000 0.00039 0.00039 1.90052 A16 1.92044 0.00004 0.00010 0.00024 0.00034 1.92078 A17 1.90068 -0.00005 -0.00022 0.00022 0.00000 1.90069 A18 1.90046 -0.00001 -0.00001 -0.00009 -0.00010 1.90036 A19 1.92027 0.00007 0.00022 -0.00028 -0.00005 1.92022 A20 1.92018 0.00006 0.00023 -0.00004 0.00019 1.92037 A21 1.90088 -0.00011 -0.00022 -0.00023 -0.00045 1.90043 A22 1.92072 0.00001 0.00009 0.00006 0.00016 1.92088 A23 1.90083 -0.00003 -0.00019 0.00030 0.00011 1.90094 A24 1.90060 -0.00001 -0.00015 0.00018 0.00004 1.90064 A25 1.91050 0.00007 0.00009 0.00008 0.00017 1.91067 A26 1.91080 -0.00004 -0.00003 -0.00011 -0.00014 1.91066 A27 1.91081 -0.00004 -0.00011 0.00007 -0.00004 1.91077 A28 1.91065 -0.00002 -0.00001 0.00019 0.00018 1.91083 A29 1.91073 -0.00002 -0.00005 0.00007 0.00002 1.91075 A30 1.91032 0.00006 0.00011 -0.00030 -0.00019 1.91013 D1 1.04508 0.00004 0.00083 0.00271 0.00354 1.04862 D2 3.13951 0.00004 0.00086 0.00293 0.00378 -3.13989 D3 -1.04946 0.00006 0.00090 0.00253 0.00344 -1.04602 D4 3.14003 -0.00001 0.00063 0.00266 0.00329 -3.13986 D5 -1.04872 -0.00001 0.00065 0.00288 0.00354 -1.04519 D6 1.04550 0.00001 0.00070 0.00249 0.00319 1.04868 D7 -1.04892 -0.00002 0.00073 0.00215 0.00289 -1.04603 D8 1.04551 -0.00003 0.00076 0.00237 0.00313 1.04864 D9 3.13973 0.00000 0.00080 0.00198 0.00278 -3.14067 D10 1.04833 -0.00001 0.00006 -0.00763 -0.00757 1.04076 D11 -1.04620 0.00000 0.00005 -0.00766 -0.00761 -1.05381 D12 -3.14027 -0.00004 -0.00005 -0.00745 -0.00750 3.13541 D13 -3.14074 0.00000 0.00012 -0.00757 -0.00745 3.13500 D14 1.04793 0.00002 0.00011 -0.00760 -0.00749 1.04043 D15 -1.04615 -0.00003 0.00001 -0.00739 -0.00738 -1.05353 D16 -1.04624 -0.00001 0.00011 -0.00768 -0.00757 -1.05381 D17 -3.14076 0.00001 0.00010 -0.00771 -0.00761 3.13481 D18 1.04835 -0.00003 0.00000 -0.00750 -0.00750 1.04085 D19 1.04735 -0.00002 0.00057 -0.00090 -0.00033 1.04702 D20 -3.14149 0.00002 0.00065 -0.00075 -0.00009 -3.14159 D21 -1.04716 0.00002 0.00066 -0.00073 -0.00008 -1.04724 D22 -3.14129 -0.00004 0.00059 -0.00145 -0.00087 3.14102 D23 -1.04695 0.00000 0.00067 -0.00130 -0.00063 -1.04758 D24 1.04737 0.00000 0.00067 -0.00129 -0.00061 1.04676 D25 -1.04707 -0.00003 0.00057 -0.00108 -0.00051 -1.04758 D26 1.04727 0.00002 0.00066 -0.00093 -0.00028 1.04699 D27 -3.14159 0.00001 0.00066 -0.00092 -0.00026 3.14134 D28 3.14153 0.00002 0.00022 -0.00360 -0.00338 3.13815 D29 1.04713 -0.00002 0.00020 -0.00378 -0.00358 1.04355 D30 -1.04715 -0.00002 0.00018 -0.00387 -0.00370 -1.05085 D31 -1.04731 0.00002 0.00024 -0.00389 -0.00364 -1.05095 D32 3.14148 -0.00002 0.00023 -0.00407 -0.00384 3.13764 D33 1.04720 -0.00002 0.00020 -0.00416 -0.00396 1.04325 D34 1.04743 0.00001 0.00015 -0.00352 -0.00337 1.04406 D35 -1.04697 -0.00003 0.00014 -0.00370 -0.00356 -1.05053 D36 -3.14125 -0.00003 0.00011 -0.00380 -0.00368 3.13826 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014453 0.001800 NO RMS Displacement 0.003222 0.001200 NO Predicted change in Energy=-6.125855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205565 -0.878470 0.000300 2 1 0 -0.161798 -1.383244 -0.893208 3 1 0 1.295530 -0.867687 0.001898 4 1 0 -0.163973 -1.383004 0.893136 5 6 0 -1.806239 0.544803 0.000199 6 1 0 -2.158822 0.023691 0.890366 7 1 0 -2.159131 1.576101 0.006736 8 1 0 -2.159686 0.034891 -0.896086 9 6 0 0.206512 1.256160 1.231493 10 1 0 1.296547 1.250262 1.221575 11 1 0 -0.161272 2.282330 1.221533 12 1 0 -0.162153 0.735550 2.115369 13 6 0 0.205937 1.255470 -1.232101 14 1 0 -0.165400 2.280345 -1.224375 15 1 0 1.295999 1.253376 -1.220996 16 1 0 -0.159968 0.732436 -2.115781 17 7 0 -0.297150 0.544413 -0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.090020 1.786286 0.000000 4 H 1.090078 1.786345 1.786059 0.000000 5 C 2.464358 2.686955 3.408240 2.685296 0.000000 6 H 2.682618 3.024683 3.676476 2.440947 1.090077 7 H 3.408336 3.681979 4.231644 3.677318 1.090024 8 H 2.689266 2.450036 3.682329 3.032262 1.090074 9 C 2.464241 3.408293 2.684882 2.686435 2.464402 10 H 2.685750 3.678917 2.444038 3.029039 3.408330 11 H 3.408319 4.231851 3.678640 3.680017 2.686368 12 H 2.685851 3.679786 3.026875 2.445840 2.685768 13 C 2.464247 2.685683 2.686589 3.408080 2.464237 14 H 3.408160 3.678528 3.680784 4.231310 2.684034 15 H 2.688007 3.030575 2.448342 3.681246 3.408412 16 H 2.684480 2.443521 3.027117 3.678136 2.687524 17 N 1.509079 2.128827 2.128535 2.128489 1.509089 6 7 8 9 10 6 H 0.000000 7 H 1.786275 0.000000 8 H 1.786487 1.786174 0.000000 9 C 2.688893 2.683032 3.408369 0.000000 10 H 3.681541 3.677460 4.231685 1.090096 0.000000 11 H 3.033368 2.442526 3.678172 1.090132 1.786169 12 H 2.448277 3.023373 3.681023 1.090040 1.786505 13 C 3.407965 2.689065 2.683075 2.463593 2.685140 14 H 3.679449 2.446744 3.021095 2.686738 3.030022 15 H 4.231520 3.680951 3.678592 2.683597 2.442573 16 H 3.678947 3.035375 2.443992 3.407761 3.677978 17 N 2.128338 2.128709 2.128738 1.508964 2.128491 11 12 13 14 15 11 H 0.000000 12 H 1.786469 0.000000 13 C 2.685070 3.407545 0.000000 14 H 2.445913 3.679714 1.090101 0.000000 15 H 3.024621 3.677728 1.090121 1.786159 0.000000 16 H 3.679652 4.231152 1.090111 1.786240 1.786578 17 N 2.128637 2.128329 1.508851 2.128326 2.128719 16 17 16 H 0.000000 17 N 2.128488 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 -0.707193 -1.314588 -0.221871 2 1 0 -1.350871 -1.226318 -1.097083 3 1 0 0.038168 -2.093394 -0.383243 4 1 0 -1.304859 -1.546910 0.659657 5 6 0 -1.020765 1.088096 0.227397 6 1 0 -1.619231 0.832941 1.102041 7 1 0 -0.500348 2.031414 0.393140 8 1 0 -1.658884 1.163399 -0.653169 9 6 0 0.897030 -0.109011 1.208352 10 1 0 1.629857 -0.896952 1.033929 11 1 0 1.403161 0.844586 1.359588 12 1 0 0.287887 -0.351104 2.079284 13 6 0 0.830891 0.335462 -1.213912 14 1 0 1.334134 1.287563 -1.044886 15 1 0 1.567093 -0.453746 -1.367277 16 1 0 0.175022 0.408690 -2.081560 17 7 0 -0.000130 0.000011 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204601 4.6200310 4.6187131 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1375042205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181267539 A.U. after 11 cycles Convg = 0.1396D-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 0.000060437 -0.000115347 0.000130068 2 1 -0.000050060 -0.000036525 -0.000085169 3 1 0.000088894 -0.000018130 -0.000072736 4 1 -0.000027466 -0.000040129 0.000038045 5 6 -0.000138571 -0.000008487 0.000058223 6 1 -0.000044249 -0.000016569 0.000026589 7 1 0.000000591 0.000064554 -0.000031459 8 1 0.000013484 -0.000079236 -0.000019404 9 6 0.000031394 0.000027623 0.000151746 10 1 0.000080863 0.000012110 0.000057690 11 1 -0.000009798 0.000027755 0.000008499 12 1 -0.000018742 0.000012889 0.000098183 13 6 0.000037562 0.000096189 -0.000214438 14 1 0.000007038 0.000078526 -0.000007498 15 1 0.000044277 -0.000036006 -0.000030074 16 1 -0.000020746 0.000010210 -0.000025556 17 7 -0.000054907 0.000020575 -0.000082708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214438 RMS 0.000066322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000323856 RMS 0.000068923 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= 7.78D-06 DEPred=-6.13D-07 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.70D-02 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00217 0.00251 0.00373 0.00488 0.04759 Eigenvalues --- 0.04829 0.04935 0.05669 0.05820 0.05821 Eigenvalues --- 0.05823 0.05824 0.06013 0.06077 0.06410 Eigenvalues --- 0.11056 0.14397 0.15034 0.15861 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16105 0.16544 0.20149 0.24892 0.28438 Eigenvalues --- 0.29997 0.32016 0.34753 0.36897 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37278 0.37458 0.39004 0.43308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.77204963D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22307 0.23186 0.17182 0.30972 0.06352 Iteration 1 RMS(Cart)= 0.00305662 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000858 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 2.05981 0.00010 0.00028 -0.00002 0.00026 2.06007 R2 2.05984 0.00009 0.00026 -0.00002 0.00023 2.06007 R3 2.05995 0.00006 0.00016 -0.00001 0.00015 2.06009 R4 2.85175 0.00022 0.00067 -0.00004 0.00063 2.85238 R5 2.05995 0.00004 0.00015 -0.00003 0.00013 2.06007 R6 2.05985 0.00006 0.00030 -0.00007 0.00023 2.06008 R7 2.05994 0.00005 0.00020 -0.00003 0.00017 2.06011 R8 2.85177 0.00017 0.00058 -0.00003 0.00055 2.85232 R9 2.05998 0.00008 0.00014 0.00000 0.00014 2.06013 R10 2.06005 0.00003 0.00012 -0.00002 0.00010 2.06015 R11 2.05988 0.00008 0.00022 -0.00001 0.00021 2.06008 R12 2.85153 0.00032 0.00080 0.00000 0.00080 2.85233 R13 2.05999 0.00007 0.00014 0.00000 0.00014 2.06013 R14 2.06003 0.00004 0.00014 -0.00003 0.00012 2.06015 R15 2.06001 0.00002 0.00017 -0.00004 0.00013 2.06014 R16 2.85131 0.00032 0.00104 -0.00010 0.00094 2.85225 A1 1.92069 -0.00002 0.00020 -0.00016 0.00004 1.92073 A2 1.92071 0.00000 -0.00011 0.00006 -0.00005 1.92066 A3 1.90094 -0.00004 -0.00040 0.00000 -0.00040 1.90053 A4 1.92023 0.00001 0.00042 -0.00005 0.00037 1.92059 A5 1.90052 0.00003 -0.00010 0.00006 -0.00004 1.90048 A6 1.90040 0.00003 -0.00002 0.00009 0.00007 1.90047 A7 1.92057 0.00000 0.00008 0.00003 0.00011 1.92068 A8 1.92084 -0.00002 0.00000 -0.00007 -0.00007 1.92077 A9 1.90018 0.00006 0.00007 0.00008 0.00014 1.90033 A10 1.92041 0.00003 0.00032 -0.00007 0.00025 1.92066 A11 1.90074 -0.00002 -0.00031 0.00008 -0.00022 1.90052 A12 1.90073 -0.00006 -0.00017 -0.00005 -0.00022 1.90051 A13 1.92023 -0.00003 0.00068 -0.00024 0.00044 1.92067 A14 1.92089 -0.00006 -0.00008 -0.00002 -0.00011 1.92078 A15 1.90052 0.00008 -0.00027 0.00024 -0.00003 1.90050 A16 1.92078 -0.00004 -0.00025 0.00004 -0.00021 1.92058 A17 1.90069 -0.00002 -0.00020 -0.00005 -0.00025 1.90043 A18 1.90036 0.00007 0.00011 0.00004 0.00015 1.90051 A19 1.92022 -0.00001 0.00031 -0.00007 0.00024 1.92047 A20 1.92037 -0.00002 0.00001 0.00005 0.00006 1.92043 A21 1.90043 0.00003 0.00024 -0.00008 0.00016 1.90059 A22 1.92088 -0.00002 -0.00015 0.00004 -0.00011 1.92077 A23 1.90094 0.00000 -0.00030 0.00006 -0.00024 1.90071 A24 1.90064 0.00001 -0.00012 0.00000 -0.00012 1.90052 A25 1.91067 -0.00001 0.00000 -0.00004 -0.00004 1.91063 A26 1.91066 0.00000 0.00002 0.00000 0.00002 1.91067 A27 1.91077 -0.00001 -0.00015 0.00000 -0.00015 1.91062 A28 1.91083 -0.00001 -0.00021 0.00005 -0.00017 1.91066 A29 1.91075 -0.00001 -0.00006 -0.00001 -0.00007 1.91068 A30 1.91013 0.00004 0.00041 0.00000 0.00041 1.91054 D1 1.04862 -0.00001 -0.00246 -0.00031 -0.00277 1.04585 D2 -3.13989 -0.00003 -0.00271 -0.00028 -0.00299 3.14030 D3 -1.04602 0.00001 -0.00229 -0.00028 -0.00257 -1.04859 D4 -3.13986 -0.00004 -0.00252 -0.00046 -0.00299 3.14034 D5 -1.04519 -0.00006 -0.00277 -0.00044 -0.00321 -1.04839 D6 1.04868 -0.00002 -0.00235 -0.00043 -0.00278 1.04590 D7 -1.04603 0.00001 -0.00209 -0.00044 -0.00252 -1.04856 D8 1.04864 -0.00001 -0.00233 -0.00041 -0.00274 1.04590 D9 -3.14067 0.00003 -0.00192 -0.00040 -0.00232 3.14019 D10 1.04076 0.00000 0.00774 -0.00064 0.00710 1.04786 D11 -1.05381 0.00002 0.00785 -0.00064 0.00721 -1.04660 D12 3.13541 -0.00001 0.00752 -0.00067 0.00685 -3.14093 D13 3.13500 0.00003 0.00770 -0.00052 0.00719 -3.14100 D14 1.04043 0.00005 0.00781 -0.00051 0.00729 1.04773 D15 -1.05353 0.00001 0.00748 -0.00054 0.00693 -1.04660 D16 -1.05381 0.00003 0.00780 -0.00058 0.00723 -1.04658 D17 3.13481 0.00004 0.00791 -0.00058 0.00733 -3.14104 D18 1.04085 0.00001 0.00758 -0.00061 0.00697 1.04782 D19 1.04702 0.00001 0.00005 -0.00038 -0.00033 1.04669 D20 -3.14159 -0.00001 -0.00007 -0.00041 -0.00048 3.14112 D21 -1.04724 0.00000 -0.00003 -0.00038 -0.00041 -1.04765 D22 3.14102 0.00001 0.00059 -0.00056 0.00003 3.14106 D23 -1.04758 -0.00001 0.00048 -0.00059 -0.00011 -1.04770 D24 1.04676 0.00000 0.00052 -0.00057 -0.00005 1.04672 D25 -1.04758 -0.00001 0.00024 -0.00052 -0.00028 -1.04786 D26 1.04699 -0.00003 0.00013 -0.00055 -0.00042 1.04657 D27 3.14134 -0.00002 0.00017 -0.00052 -0.00036 3.14098 D28 3.13815 0.00001 0.00289 0.00054 0.00343 3.14157 D29 1.04355 0.00003 0.00302 0.00060 0.00362 1.04717 D30 -1.05085 0.00002 0.00307 0.00054 0.00361 -1.04724 D31 -1.05095 0.00001 0.00324 0.00044 0.00368 -1.04727 D32 3.13764 0.00003 0.00337 0.00050 0.00387 3.14151 D33 1.04325 0.00003 0.00342 0.00044 0.00386 1.04710 D34 1.04406 0.00000 0.00281 0.00052 0.00333 1.04739 D35 -1.05053 0.00002 0.00294 0.00058 0.00352 -1.04701 D36 3.13826 0.00002 0.00299 0.00052 0.00351 -3.14142 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013725 0.001800 NO RMS Displacement 0.003057 0.001200 NO Predicted change in Energy=-1.092747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206098 -0.878564 -0.000300 2 1 0 -0.163496 -1.383437 -0.892997 3 1 0 1.296184 -0.867488 -0.001482 4 1 0 -0.161429 -1.383039 0.893493 5 6 0 -1.806435 0.544497 -0.000140 6 1 0 -2.159287 0.029113 0.893329 7 1 0 -2.159420 1.575916 -0.000527 8 1 0 -2.159304 0.028448 -0.893242 9 6 0 0.205988 1.255817 1.232592 10 1 0 1.296105 1.249871 1.223342 11 1 0 -0.162208 2.281897 1.222875 12 1 0 -0.163173 0.734789 2.116151 13 6 0 0.206240 1.256347 -1.232113 14 1 0 -0.162312 2.282287 -1.222433 15 1 0 1.296368 1.251001 -1.222545 16 1 0 -0.162368 0.735448 -2.116014 17 7 0 -0.297053 0.544519 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090140 0.000000 3 H 1.090143 1.786524 0.000000 4 H 1.090155 1.786491 1.786452 0.000000 5 C 2.464831 2.685772 3.408805 2.687010 0.000000 6 H 2.686540 3.028108 3.680334 2.446550 1.090144 7 H 3.408834 3.679400 4.232189 3.680578 1.090148 8 H 2.686102 2.444723 3.679447 3.029228 1.090162 9 C 2.464874 3.408857 2.686985 2.685804 2.464843 10 H 2.686196 3.680168 2.446099 3.027444 3.408844 11 H 3.408859 4.232208 3.680296 3.679707 2.686597 12 H 2.686752 3.679926 3.030080 2.445422 2.686114 13 C 2.464793 2.687036 2.685722 3.408773 2.464822 14 H 3.408858 3.680497 3.679539 4.232228 2.686457 15 H 2.686562 3.029863 2.445197 3.679804 3.408931 16 H 2.686456 2.446517 3.027874 3.680370 2.686325 17 N 1.509413 2.128923 2.128889 2.128893 1.509382 6 7 8 9 10 6 H 0.000000 7 H 1.786499 0.000000 8 H 1.786571 1.786504 0.000000 9 C 2.685968 2.686671 3.408842 0.000000 10 H 3.679523 3.680328 4.232215 1.090173 0.000000 11 H 3.028524 2.446217 3.680268 1.090185 1.786548 12 H 2.444942 3.028667 3.679660 1.090150 1.786592 13 C 3.408713 2.686126 2.686702 2.464705 2.686467 14 H 3.679830 2.445496 3.029213 2.686342 3.028973 15 H 4.232196 3.679860 3.680318 2.686383 2.445887 16 H 3.680046 3.028182 2.445971 3.408758 3.680092 17 N 2.128750 2.128894 2.128898 1.509388 2.128899 11 12 13 14 15 11 H 0.000000 12 H 1.786473 0.000000 13 C 2.685977 3.408718 0.000000 14 H 2.445307 3.679795 1.090173 0.000000 15 H 3.028245 3.680167 1.090183 1.786421 0.000000 16 H 3.679631 4.232166 1.090179 1.786393 1.786615 17 N 2.128864 2.128891 1.509348 2.128934 2.129026 16 17 16 H 0.000000 17 N 2.128886 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 -1.057585 -1.055851 0.212237 2 1 0 -1.706731 -1.086196 -0.663031 3 1 0 -0.569995 -2.021152 0.349568 4 1 0 -1.637883 -0.800865 1.099183 5 6 0 -0.661477 1.342870 -0.193508 6 1 0 -1.245154 1.580085 0.696134 7 1 0 0.110118 2.097640 -0.346436 8 1 0 -1.313346 1.292803 -1.065869 9 6 0 0.905843 0.054451 1.206110 10 1 0 1.377855 -0.919449 1.337259 11 1 0 1.665625 0.818973 1.042586 12 1 0 0.309576 0.302172 2.084476 13 6 0 0.813187 -0.341503 -1.224817 14 1 0 1.573422 0.426393 -1.369240 15 1 0 1.286455 -1.312133 -1.075169 16 1 0 0.150414 -0.378161 -2.089616 17 7 0 -0.000024 0.000013 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178132 4.6176709 4.6174961 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0945257161 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181265802 A.U. after 10 cycles Convg = 0.3131D-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 0.000038508 -0.000008276 0.000035575 2 1 -0.000018025 0.000006998 -0.000001023 3 1 -0.000013926 0.000016586 -0.000003396 4 1 -0.000031866 -0.000022739 -0.000004271 5 6 -0.000013128 0.000035368 0.000049254 6 1 -0.000021135 -0.000019282 -0.000005958 7 1 -0.000019011 -0.000008349 -0.000033854 8 1 -0.000005052 -0.000024648 0.000006818 9 6 -0.000029538 0.000010756 0.000002031 10 1 -0.000007474 0.000017702 0.000017809 11 1 0.000047535 0.000033557 0.000025931 12 1 0.000018333 -0.000000933 0.000003446 13 6 -0.000051297 0.000030346 -0.000076187 14 1 0.000004410 0.000011517 0.000005104 15 1 -0.000002829 0.000002002 0.000004359 16 1 0.000050032 -0.000017206 0.000028018 17 7 0.000054464 -0.000063399 -0.000053657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076187 RMS 0.000028451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078593 RMS 0.000021088 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= 1.74D-06 DEPred=-1.09D-06 R=-1.59D+00 Trust test=-1.59D+00 RLast= 2.55D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00222 0.00264 0.00357 0.00531 0.04594 Eigenvalues --- 0.04784 0.04799 0.05326 0.05768 0.05823 Eigenvalues --- 0.05823 0.05824 0.05887 0.06185 0.06287 Eigenvalues --- 0.13690 0.14549 0.15083 0.15298 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16093 Eigenvalues --- 0.16215 0.16770 0.17944 0.22033 0.27974 Eigenvalues --- 0.28710 0.29515 0.36074 0.36848 0.37178 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.37272 0.37399 0.38308 0.42250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17311786D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15312 0.18120 0.03640 0.25391 0.37537 Iteration 1 RMS(Cart)= 0.00058273 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06007 0.00001 0.00002 -0.00001 0.00001 2.06008 R2 2.06007 -0.00001 0.00001 -0.00002 0.00000 2.06007 R3 2.06009 0.00002 0.00000 0.00001 0.00001 2.06011 R4 2.85238 0.00000 -0.00005 0.00007 0.00002 2.85240 R5 2.06007 0.00001 0.00001 0.00001 0.00001 2.06008 R6 2.06008 0.00000 0.00006 -0.00005 0.00001 2.06009 R7 2.06011 0.00001 0.00002 -0.00001 0.00001 2.06012 R8 2.85232 0.00006 -0.00003 0.00007 0.00004 2.85236 R9 2.06013 -0.00001 -0.00001 0.00001 0.00000 2.06012 R10 2.06015 0.00001 0.00000 0.00001 0.00002 2.06017 R11 2.06008 0.00000 0.00002 -0.00002 0.00000 2.06008 R12 2.85233 0.00008 -0.00005 0.00015 0.00010 2.85243 R13 2.06013 0.00001 -0.00001 0.00003 0.00001 2.06014 R14 2.06015 0.00000 0.00000 0.00000 0.00001 2.06015 R15 2.06014 -0.00003 0.00003 -0.00006 -0.00002 2.06012 R16 2.85225 0.00004 0.00006 0.00003 0.00009 2.85234 A1 1.92073 0.00002 0.00011 -0.00006 0.00005 1.92078 A2 1.92066 -0.00001 -0.00005 -0.00004 -0.00009 1.92057 A3 1.90053 -0.00003 -0.00002 -0.00008 -0.00010 1.90044 A4 1.92059 0.00002 0.00003 0.00008 0.00011 1.92071 A5 1.90048 -0.00002 -0.00007 0.00010 0.00003 1.90051 A6 1.90047 0.00002 -0.00001 0.00000 -0.00001 1.90047 A7 1.92068 -0.00001 -0.00009 0.00016 0.00007 1.92074 A8 1.92077 -0.00002 0.00000 -0.00006 -0.00006 1.92071 A9 1.90033 0.00002 -0.00002 0.00006 0.00004 1.90037 A10 1.92066 -0.00001 0.00000 0.00001 0.00001 1.92067 A11 1.90052 0.00003 0.00000 0.00002 0.00003 1.90055 A12 1.90051 -0.00001 0.00011 -0.00019 -0.00008 1.90043 A13 1.92067 -0.00005 0.00023 -0.00030 -0.00006 1.92061 A14 1.92078 -0.00002 -0.00005 0.00000 -0.00006 1.92073 A15 1.90050 0.00001 -0.00015 0.00011 -0.00004 1.90046 A16 1.92058 -0.00002 -0.00008 0.00006 -0.00002 1.92056 A17 1.90043 0.00008 0.00003 0.00014 0.00017 1.90060 A18 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A19 1.92047 0.00000 0.00006 -0.00010 -0.00004 1.92043 A20 1.92043 0.00002 -0.00008 0.00013 0.00005 1.92047 A21 1.90059 0.00000 0.00015 -0.00008 0.00008 1.90067 A22 1.92077 -0.00001 -0.00011 0.00005 -0.00006 1.92071 A23 1.90071 -0.00001 -0.00005 0.00001 -0.00003 1.90067 A24 1.90052 0.00000 0.00003 -0.00002 0.00001 1.90053 A25 1.91063 -0.00003 0.00008 -0.00020 -0.00012 1.91051 A26 1.91067 0.00000 -0.00002 0.00005 0.00003 1.91070 A27 1.91062 0.00001 -0.00007 0.00012 0.00005 1.91067 A28 1.91066 0.00002 -0.00008 0.00011 0.00003 1.91069 A29 1.91068 0.00001 0.00001 0.00001 0.00002 1.91069 A30 1.91054 -0.00001 0.00009 -0.00009 0.00000 1.91054 D1 1.04585 0.00000 -0.00022 0.00019 -0.00003 1.04582 D2 3.14030 0.00000 -0.00028 0.00023 -0.00006 3.14025 D3 -1.04859 0.00000 -0.00023 0.00022 -0.00001 -1.04860 D4 3.14034 -0.00001 -0.00014 0.00013 -0.00001 3.14033 D5 -1.04839 0.00000 -0.00020 0.00016 -0.00004 -1.04843 D6 1.04590 -0.00001 -0.00015 0.00016 0.00001 1.04591 D7 -1.04856 0.00002 -0.00014 0.00028 0.00014 -1.04841 D8 1.04590 0.00002 -0.00020 0.00032 0.00012 1.04602 D9 3.14019 0.00002 -0.00015 0.00032 0.00016 3.14036 D10 1.04786 -0.00001 0.00206 -0.00065 0.00141 1.04927 D11 -1.04660 -0.00001 0.00209 -0.00066 0.00143 -1.04517 D12 -3.14093 -0.00001 0.00203 -0.00062 0.00141 -3.13952 D13 -3.14100 0.00002 0.00194 -0.00041 0.00153 -3.13947 D14 1.04773 0.00002 0.00197 -0.00042 0.00155 1.04928 D15 -1.04660 0.00002 0.00190 -0.00038 0.00152 -1.04507 D16 -1.04658 0.00001 0.00201 -0.00050 0.00151 -1.04507 D17 -3.14104 0.00001 0.00204 -0.00050 0.00153 -3.13951 D18 1.04782 0.00001 0.00197 -0.00047 0.00151 1.04932 D19 1.04669 0.00000 0.00011 -0.00046 -0.00035 1.04634 D20 3.14112 -0.00002 0.00014 -0.00061 -0.00047 3.14065 D21 -1.04765 -0.00001 0.00016 -0.00059 -0.00043 -1.04808 D22 3.14106 0.00000 0.00032 -0.00067 -0.00035 3.14071 D23 -1.04770 -0.00002 0.00036 -0.00082 -0.00046 -1.04816 D24 1.04672 -0.00001 0.00037 -0.00080 -0.00043 1.04629 D25 -1.04786 0.00002 0.00025 -0.00052 -0.00027 -1.04813 D26 1.04657 0.00000 0.00029 -0.00067 -0.00038 1.04619 D27 3.14098 0.00001 0.00030 -0.00065 -0.00035 3.14064 D28 3.14157 -0.00001 -0.00058 0.00012 -0.00046 3.14111 D29 1.04717 0.00001 -0.00064 0.00028 -0.00035 1.04681 D30 -1.04724 0.00000 -0.00060 0.00020 -0.00040 -1.04764 D31 -1.04727 -0.00001 -0.00044 -0.00004 -0.00049 -1.04776 D32 3.14151 0.00001 -0.00050 0.00012 -0.00038 3.14113 D33 1.04710 -0.00001 -0.00046 0.00004 -0.00042 1.04668 D34 1.04739 -0.00003 -0.00059 0.00001 -0.00057 1.04682 D35 -1.04701 -0.00001 -0.00064 0.00018 -0.00046 -1.04748 D36 -3.14142 -0.00003 -0.00061 0.00010 -0.00051 3.14126 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.580157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206046 -0.878571 -0.000479 2 1 0 -0.163684 -1.383248 -0.893238 3 1 0 1.296131 -0.867588 -0.001710 4 1 0 -0.161602 -1.383168 0.893204 5 6 0 -1.806435 0.544423 -0.000086 6 1 0 -2.159264 0.030173 0.894053 7 1 0 -2.159520 1.575812 -0.001916 8 1 0 -2.159221 0.027091 -0.892485 9 6 0 0.206060 1.255725 1.232705 10 1 0 1.296175 1.249401 1.223593 11 1 0 -0.161717 2.281965 1.223075 12 1 0 -0.163334 0.734792 2.116220 13 6 0 0.206208 1.256570 -1.232079 14 1 0 -0.162669 2.282402 -1.222532 15 1 0 1.296339 1.251608 -1.222308 16 1 0 -0.161986 0.735486 -2.116031 17 7 0 -0.297032 0.544549 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090146 0.000000 3 H 1.090141 1.786557 0.000000 4 H 1.090161 1.786443 1.786527 0.000000 5 C 2.464751 2.685566 3.408767 2.686829 0.000000 6 H 2.687136 3.028945 3.680777 2.447077 1.090150 7 H 3.408798 3.678838 4.232224 3.680825 1.090153 8 H 2.685216 2.443608 3.678775 3.027869 1.090167 9 C 2.464948 3.408889 2.687098 2.685925 2.464927 10 H 2.686075 3.680082 2.446019 3.027324 3.408897 11 H 3.409007 4.232325 3.680368 3.679948 2.687057 12 H 2.686968 3.680072 3.030394 2.445716 2.686034 13 C 2.464887 2.687056 2.685849 3.408860 2.464892 14 H 3.408976 3.680411 3.679801 4.232345 2.686431 15 H 2.686870 3.030252 2.445578 3.680086 3.408981 16 H 2.686296 2.446274 3.027590 3.680243 2.686622 17 N 1.509424 2.128868 2.128921 2.128903 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786549 0.000000 8 H 1.786541 1.786519 0.000000 9 C 2.685409 2.687511 3.408890 0.000000 10 H 3.679018 3.681065 4.232208 1.090171 0.000000 11 H 3.028039 2.447544 3.681043 1.090193 1.786516 12 H 2.444160 3.029616 3.679227 1.090148 1.786553 13 C 3.408804 2.685495 2.687414 2.464785 2.686709 14 H 3.679519 2.444706 3.030112 2.686674 3.029661 15 H 4.232267 3.679325 3.680913 2.686228 2.445902 16 H 3.680651 3.027502 2.447005 3.408833 3.680140 17 N 2.128802 2.128935 2.128863 1.509439 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786464 0.000000 13 C 2.685999 3.408801 0.000000 14 H 2.445607 3.679995 1.090181 0.000000 15 H 3.027783 3.680152 1.090187 1.786405 0.000000 16 H 3.679841 4.232251 1.090167 1.786419 1.786571 17 N 2.129039 2.128944 1.509395 2.129038 2.129045 16 17 16 H 0.000000 17 N 2.128927 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 -0.915920 0.029289 1.199409 2 1 0 -1.574191 -0.838868 1.162015 3 1 0 -0.311246 0.001115 2.106041 4 1 0 -1.504926 0.946207 1.171370 5 6 0 -0.824717 0.036767 -1.263643 6 1 0 -1.413687 0.954064 -1.273993 7 1 0 -0.154707 0.013077 -2.123270 8 1 0 -1.484307 -0.831070 -1.279927 9 6 0 0.916863 1.198486 0.037577 10 1 0 1.506771 1.162947 0.953666 11 1 0 1.574242 1.167512 -0.831570 12 1 0 0.312847 2.105768 0.016967 13 6 0 0.823746 -1.264515 0.026677 14 1 0 1.480914 -1.276287 -0.843085 15 1 0 1.415523 -1.281225 0.942116 16 1 0 0.152921 -2.123425 -0.000420 17 7 0 0.000002 0.000003 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178278 4.6173623 4.6172254 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907889078 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181264337 A.U. after 11 cycles Convg = 0.5766D-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 0.000002390 0.000004375 0.000051055 2 1 0.000000871 -0.000031739 -0.000003162 3 1 0.000002192 -0.000011719 -0.000020993 4 1 0.000000769 -0.000024663 -0.000002857 5 6 -0.000015018 0.000040218 0.000022666 6 1 -0.000016376 -0.000015453 -0.000018072 7 1 0.000007614 -0.000020727 -0.000002340 8 1 -0.000001918 -0.000012171 0.000014910 9 6 0.000019678 0.000000492 0.000015545 10 1 -0.000001560 0.000020308 0.000018517 11 1 0.000023392 -0.000005518 -0.000011679 12 1 -0.000001342 0.000009598 0.000002049 13 6 0.000011681 -0.000009588 -0.000087648 14 1 0.000014937 -0.000006403 0.000043001 15 1 -0.000023201 -0.000013823 0.000008282 16 1 0.000001907 0.000012734 0.000024167 17 7 -0.000026016 0.000064077 -0.000053442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087648 RMS 0.000024381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062166 RMS 0.000016887 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= 1.46D-06 DEPred=-1.58D-07 R=-9.27D+00 Trust test=-9.27D+00 RLast= 4.84D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00136 0.00226 0.00241 0.00989 0.04203 Eigenvalues --- 0.04713 0.04869 0.05066 0.05658 0.05821 Eigenvalues --- 0.05823 0.05834 0.05927 0.06155 0.06942 Eigenvalues --- 0.12424 0.14474 0.14754 0.15260 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16114 0.17230 0.19406 0.22186 0.28174 Eigenvalues --- 0.28622 0.29958 0.33629 0.36781 0.37107 Eigenvalues --- 0.37227 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37774 0.40056 0.41031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.97020268D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64538 0.32482 -0.06684 -0.13289 0.22952 Iteration 1 RMS(Cart)= 0.00099130 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06008 0.00002 0.00002 0.00002 0.00004 2.06012 R2 2.06007 0.00000 0.00003 -0.00006 -0.00004 2.06003 R3 2.06011 0.00001 0.00001 0.00004 0.00005 2.06015 R4 2.85240 0.00006 0.00003 0.00018 0.00021 2.85261 R5 2.06008 0.00000 0.00002 -0.00001 0.00000 2.06009 R6 2.06009 -0.00002 0.00005 -0.00019 -0.00015 2.05994 R7 2.06012 0.00000 0.00002 -0.00004 -0.00002 2.06010 R8 2.85236 0.00003 0.00002 0.00022 0.00024 2.85260 R9 2.06012 0.00000 0.00002 -0.00003 -0.00002 2.06011 R10 2.06017 -0.00001 0.00000 -0.00001 -0.00001 2.06016 R11 2.06008 0.00000 0.00003 -0.00005 -0.00002 2.06006 R12 2.85243 0.00005 0.00004 0.00034 0.00038 2.85281 R13 2.06014 -0.00001 0.00000 0.00002 0.00002 2.06016 R14 2.06015 -0.00002 0.00002 -0.00009 -0.00008 2.06008 R15 2.06012 -0.00003 0.00003 -0.00022 -0.00019 2.05993 R16 2.85234 0.00000 0.00010 -0.00010 0.00000 2.85234 A1 1.92078 -0.00002 0.00006 -0.00035 -0.00030 1.92048 A2 1.92057 -0.00003 0.00003 -0.00030 -0.00027 1.92029 A3 1.90044 0.00003 -0.00001 -0.00010 -0.00011 1.90033 A4 1.92071 -0.00001 0.00004 0.00015 0.00019 1.92090 A5 1.90051 0.00000 -0.00009 0.00022 0.00013 1.90065 A6 1.90047 0.00003 -0.00002 0.00039 0.00037 1.90083 A7 1.92074 0.00000 -0.00001 0.00032 0.00031 1.92105 A8 1.92071 -0.00002 0.00005 -0.00058 -0.00053 1.92018 A9 1.90037 0.00003 -0.00005 0.00040 0.00035 1.90072 A10 1.92067 0.00000 0.00004 -0.00012 -0.00009 1.92058 A11 1.90055 0.00000 -0.00002 0.00031 0.00028 1.90083 A12 1.90043 -0.00001 0.00000 -0.00032 -0.00032 1.90011 A13 1.92061 -0.00002 0.00014 -0.00090 -0.00076 1.91984 A14 1.92073 -0.00001 0.00001 -0.00018 -0.00017 1.92056 A15 1.90046 0.00004 -0.00005 0.00050 0.00044 1.90090 A16 1.92056 0.00000 -0.00005 0.00020 0.00015 1.92071 A17 1.90060 -0.00001 -0.00004 0.00033 0.00028 1.90089 A18 1.90052 0.00000 -0.00001 0.00008 0.00007 1.90059 A19 1.92043 0.00002 0.00009 -0.00030 -0.00021 1.92022 A20 1.92047 0.00003 -0.00006 0.00067 0.00061 1.92108 A21 1.90067 -0.00005 0.00003 -0.00043 -0.00040 1.90027 A22 1.92071 0.00001 -0.00003 0.00013 0.00010 1.92081 A23 1.90067 -0.00002 -0.00003 -0.00017 -0.00021 1.90047 A24 1.90053 0.00001 0.00001 0.00009 0.00010 1.90063 A25 1.91051 -0.00001 0.00004 -0.00042 -0.00037 1.91013 A26 1.91070 0.00000 -0.00004 0.00006 0.00003 1.91072 A27 1.91067 0.00001 -0.00004 0.00024 0.00020 1.91087 A28 1.91069 0.00001 -0.00006 0.00030 0.00025 1.91094 A29 1.91069 0.00001 -0.00001 0.00014 0.00012 1.91082 A30 1.91054 -0.00001 0.00010 -0.00032 -0.00022 1.91031 D1 1.04582 0.00000 -0.00041 0.00061 0.00020 1.04602 D2 3.14025 0.00000 -0.00047 0.00077 0.00030 3.14054 D3 -1.04860 -0.00001 -0.00040 0.00056 0.00016 -1.04844 D4 3.14033 -0.00001 -0.00040 0.00026 -0.00014 3.14018 D5 -1.04843 -0.00001 -0.00046 0.00041 -0.00005 -1.04848 D6 1.04591 -0.00002 -0.00039 0.00020 -0.00019 1.04572 D7 -1.04841 0.00000 -0.00042 0.00080 0.00038 -1.04803 D8 1.04602 0.00000 -0.00048 0.00096 0.00047 1.04649 D9 3.14036 -0.00001 -0.00041 0.00075 0.00034 3.14069 D10 1.04927 -0.00002 0.00071 -0.00083 -0.00013 1.04914 D11 -1.04517 -0.00001 0.00076 -0.00084 -0.00008 -1.04525 D12 -3.13952 -0.00001 0.00068 -0.00072 -0.00003 -3.13956 D13 -3.13947 0.00000 0.00065 -0.00003 0.00063 -3.13885 D14 1.04928 0.00000 0.00070 -0.00003 0.00067 1.04995 D15 -1.04507 0.00001 0.00063 0.00009 0.00072 -1.04436 D16 -1.04507 0.00000 0.00068 -0.00018 0.00050 -1.04458 D17 -3.13951 0.00000 0.00073 -0.00019 0.00054 -3.13897 D18 1.04932 0.00001 0.00065 -0.00007 0.00059 1.04991 D19 1.04634 0.00001 -0.00046 -0.00143 -0.00189 1.04445 D20 3.14065 0.00000 -0.00046 -0.00171 -0.00217 3.13848 D21 -1.04808 0.00000 -0.00045 -0.00156 -0.00201 -1.05009 D22 3.14071 0.00000 -0.00034 -0.00204 -0.00238 3.13833 D23 -1.04816 -0.00001 -0.00035 -0.00232 -0.00267 -1.05083 D24 1.04629 -0.00001 -0.00033 -0.00217 -0.00250 1.04379 D25 -1.04813 0.00000 -0.00044 -0.00155 -0.00199 -1.05011 D26 1.04619 -0.00001 -0.00044 -0.00184 -0.00227 1.04391 D27 3.14064 -0.00001 -0.00043 -0.00168 -0.00211 3.13853 D28 3.14111 0.00002 0.00057 0.00063 0.00120 -3.14087 D29 1.04681 0.00002 0.00055 0.00091 0.00146 1.04827 D30 -1.04764 0.00002 0.00056 0.00066 0.00122 -1.04642 D31 -1.04776 0.00000 0.00068 -0.00009 0.00059 -1.04717 D32 3.14113 0.00000 0.00066 0.00019 0.00085 -3.14121 D33 1.04668 0.00000 0.00067 -0.00007 0.00061 1.04729 D34 1.04682 0.00001 0.00063 0.00002 0.00065 1.04747 D35 -1.04748 0.00001 0.00060 0.00030 0.00090 -1.04657 D36 3.14126 0.00001 0.00062 0.00004 0.00066 -3.14126 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.257745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206059 -0.878586 -0.000506 2 1 0 -0.163635 -1.383156 -0.893368 3 1 0 1.296125 -0.867752 -0.001971 4 1 0 -0.161664 -1.383599 0.892943 5 6 0 -1.806585 0.543956 -0.000025 6 1 0 -2.159516 0.029570 0.893997 7 1 0 -2.160319 1.575039 -0.002524 8 1 0 -2.158914 0.025954 -0.892200 9 6 0 0.206292 1.256043 1.232660 10 1 0 1.296397 1.248288 1.224768 11 1 0 -0.159346 2.283034 1.222022 12 1 0 -0.164586 0.736438 2.116319 13 6 0 0.206002 1.256866 -1.232094 14 1 0 -0.162167 2.282954 -1.221382 15 1 0 1.296092 1.251369 -1.222536 16 1 0 -0.162683 0.736364 -2.116058 17 7 0 -0.297054 0.544641 -0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090121 1.786373 0.000000 4 H 1.090187 1.786311 1.786650 0.000000 5 C 2.464623 2.685351 3.408773 2.686750 0.000000 6 H 2.687160 3.028862 3.680951 2.447132 1.090151 7 H 3.408816 3.678487 4.232521 3.681035 1.090076 8 H 2.684476 2.442689 3.678113 3.026976 1.090156 9 C 2.465226 3.409136 2.687480 2.686728 2.465411 10 H 2.685838 3.680039 2.445917 3.027024 3.409502 11 H 3.409389 4.232710 3.680217 3.681371 2.689087 12 H 2.688239 3.681154 3.032203 2.447695 2.685540 13 C 2.465150 2.687207 2.686182 3.409254 2.465105 14 H 3.409027 3.680755 3.679745 4.232491 2.686994 15 H 2.686679 3.029831 2.445496 3.680130 3.409043 16 H 2.686931 2.446903 3.028312 3.680805 2.686454 17 N 1.509536 2.128902 2.129102 2.129288 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786680 0.000000 8 H 1.786201 1.786391 0.000000 9 C 2.686257 2.688547 3.409157 0.000000 10 H 3.679405 3.682649 4.232592 1.090161 0.000000 11 H 3.030904 2.450441 3.682746 1.090190 1.786027 12 H 2.444070 3.029142 3.678767 1.090135 1.786428 13 C 3.409134 2.685619 2.687657 2.464753 2.687974 14 H 3.679942 2.445275 3.031404 2.685634 3.030115 15 H 4.232462 3.679670 3.680739 2.686200 2.447306 16 H 3.680670 3.026707 2.446927 3.408830 3.681318 17 N 2.129172 2.129198 2.128732 1.509640 2.129407 11 12 13 14 15 11 H 0.000000 12 H 1.786548 0.000000 13 C 2.684992 3.408819 0.000000 14 H 2.443405 3.678582 1.090192 0.000000 15 H 3.026301 3.680583 1.090147 1.786250 0.000000 16 H 3.678991 4.232378 1.090066 1.786726 1.786516 17 N 2.129418 2.129163 1.509395 2.128753 2.128864 16 17 16 H 0.000000 17 N 2.128925 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 -0.813474 0.753986 1.023848 2 1 0 -1.578935 0.089524 1.425128 3 1 0 -0.152365 1.088137 1.823624 4 1 0 -1.280342 1.612852 0.541259 5 6 0 -0.904586 -0.470526 -1.113121 6 1 0 -1.369842 0.397378 -1.580785 7 1 0 -0.309251 -1.015873 -1.845540 8 1 0 -1.670055 -1.123347 -0.693214 9 6 0 1.064203 0.908895 -0.566017 10 1 0 1.709703 1.245385 0.245497 11 1 0 1.647847 0.354616 -1.301306 12 1 0 0.582384 1.764560 -1.039390 13 6 0 0.653825 -1.192326 0.655240 14 1 0 1.238804 -1.728818 -0.092084 15 1 0 1.303994 -0.841915 1.457058 16 1 0 -0.122029 -1.842200 1.060159 17 7 0 0.000041 -0.000068 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182581 4.6162986 4.6158882 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0785814551 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181255937 A.U. after 10 cycles Convg = 0.4805D-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 -0.000038963 0.000095122 -0.000063531 2 1 0.000005444 0.000005156 -0.000023494 3 1 0.000042576 -0.000011706 0.000085034 4 1 0.000016676 -0.000000089 -0.000001406 5 6 -0.000013033 -0.000006911 -0.000069869 6 1 0.000013042 0.000036356 0.000024918 7 1 0.000042988 0.000037606 0.000088702 8 1 0.000007955 -0.000026673 -0.000059700 9 6 -0.000016533 -0.000007806 -0.000050815 10 1 0.000029282 -0.000066885 -0.000078322 11 1 -0.000110462 -0.000035945 0.000000824 12 1 -0.000040433 -0.000002708 0.000027221 13 6 -0.000006246 0.000037942 -0.000000233 14 1 0.000017848 -0.000054891 -0.000052211 15 1 0.000048590 0.000023787 0.000019009 16 1 -0.000038227 -0.000015261 0.000001515 17 7 0.000039497 -0.000007095 0.000152358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152358 RMS 0.000047477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182022 RMS 0.000043943 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= 8.40D-06 DEPred=-2.26D-07 R=-3.72D+01 Trust test=-3.72D+01 RLast= 7.70D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00165 0.00237 0.00447 0.00990 0.04736 Eigenvalues --- 0.04786 0.04870 0.05670 0.05748 0.05822 Eigenvalues --- 0.05867 0.05993 0.06103 0.06226 0.06415 Eigenvalues --- 0.12736 0.14328 0.14824 0.15637 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16042 0.16318 Eigenvalues --- 0.16812 0.19623 0.20194 0.23995 0.29014 Eigenvalues --- 0.30067 0.33394 0.34313 0.36408 0.36744 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37279 0.37651 0.38716 0.40320 0.41964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.07119101D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28138 0.38069 0.32143 0.04316 -0.02665 Iteration 1 RMS(Cart)= 0.00086428 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 0.00002 -0.00004 0.00004 0.00000 2.06012 R2 2.06003 0.00004 0.00002 0.00001 0.00003 2.06006 R3 2.06015 -0.00001 -0.00004 0.00002 -0.00002 2.06013 R4 2.85261 -0.00007 -0.00018 0.00005 -0.00013 2.85248 R5 2.06009 0.00000 -0.00001 0.00001 0.00000 2.06008 R6 2.05994 0.00002 0.00009 -0.00004 0.00005 2.05999 R7 2.06010 0.00005 0.00001 0.00003 0.00004 2.06013 R8 2.85260 -0.00005 -0.00020 0.00005 -0.00015 2.85245 R9 2.06011 0.00004 0.00001 0.00001 0.00002 2.06013 R10 2.06016 0.00000 -0.00001 0.00000 -0.00001 2.06016 R11 2.06006 0.00003 0.00001 0.00001 0.00002 2.06008 R12 2.85281 -0.00018 -0.00033 0.00005 -0.00028 2.85253 R13 2.06016 -0.00006 -0.00002 -0.00003 -0.00006 2.06011 R14 2.06008 0.00004 0.00005 -0.00001 0.00004 2.06012 R15 2.05993 0.00002 0.00014 -0.00008 0.00006 2.05998 R16 2.85234 0.00003 -0.00006 0.00008 0.00002 2.85236 A1 1.92048 0.00002 0.00019 -0.00003 0.00016 1.92064 A2 1.92029 0.00001 0.00024 -0.00017 0.00007 1.92036 A3 1.90033 -0.00001 0.00013 -0.00005 0.00008 1.90040 A4 1.92090 -0.00004 -0.00019 0.00004 -0.00015 1.92074 A5 1.90065 0.00002 -0.00011 0.00008 -0.00003 1.90062 A6 1.90083 0.00000 -0.00026 0.00013 -0.00013 1.90070 A7 1.92105 0.00000 -0.00025 0.00006 -0.00019 1.92086 A8 1.92018 0.00004 0.00040 -0.00015 0.00025 1.92043 A9 1.90072 -0.00002 -0.00027 0.00010 -0.00017 1.90055 A10 1.92058 0.00007 0.00005 0.00016 0.00021 1.92079 A11 1.90083 -0.00008 -0.00020 -0.00004 -0.00024 1.90059 A12 1.90011 0.00000 0.00027 -0.00014 0.00012 1.90024 A13 1.91984 0.00012 0.00055 -0.00010 0.00044 1.92029 A14 1.92056 0.00006 0.00014 0.00002 0.00017 1.92072 A15 1.90090 -0.00014 -0.00029 -0.00002 -0.00031 1.90059 A16 1.92071 -0.00001 -0.00009 -0.00004 -0.00013 1.92058 A17 1.90089 -0.00006 -0.00026 0.00008 -0.00018 1.90071 A18 1.90059 0.00003 -0.00006 0.00005 -0.00001 1.90059 A19 1.92022 -0.00002 0.00016 -0.00010 0.00006 1.92027 A20 1.92108 -0.00002 -0.00045 0.00019 -0.00026 1.92083 A21 1.90027 0.00007 0.00025 -0.00005 0.00020 1.90047 A22 1.92081 0.00003 -0.00004 0.00008 0.00004 1.92084 A23 1.90047 0.00001 0.00017 -0.00009 0.00007 1.90054 A24 1.90063 -0.00006 -0.00007 -0.00004 -0.00011 1.90052 A25 1.91013 0.00006 0.00031 -0.00011 0.00020 1.91034 A26 1.91072 -0.00001 -0.00003 0.00000 -0.00004 1.91069 A27 1.91087 -0.00005 -0.00016 0.00006 -0.00010 1.91077 A28 1.91094 -0.00005 -0.00018 0.00001 -0.00017 1.91077 A29 1.91082 -0.00001 -0.00009 0.00005 -0.00004 1.91077 A30 1.91031 0.00006 0.00015 0.00000 0.00015 1.91046 D1 1.04602 0.00002 0.00000 0.00130 0.00131 1.04732 D2 3.14054 -0.00001 -0.00004 0.00124 0.00120 -3.14144 D3 -1.04844 0.00002 0.00002 0.00127 0.00130 -1.04714 D4 3.14018 0.00004 0.00024 0.00129 0.00153 -3.14147 D5 -1.04848 0.00002 0.00020 0.00123 0.00143 -1.04705 D6 1.04572 0.00005 0.00026 0.00126 0.00152 1.04725 D7 -1.04803 0.00001 -0.00020 0.00146 0.00126 -1.04677 D8 1.04649 -0.00002 -0.00025 0.00140 0.00115 1.04764 D9 3.14069 0.00002 -0.00019 0.00143 0.00125 -3.14124 D10 1.04914 0.00003 -0.00070 -0.00020 -0.00090 1.04824 D11 -1.04525 0.00004 -0.00075 -0.00013 -0.00088 -1.04613 D12 -3.13956 0.00000 -0.00076 -0.00017 -0.00093 -3.14048 D13 -3.13885 -0.00004 -0.00128 -0.00009 -0.00137 -3.14022 D14 1.04995 -0.00003 -0.00133 -0.00002 -0.00135 1.04860 D15 -1.04436 -0.00006 -0.00134 -0.00006 -0.00140 -1.04575 D16 -1.04458 0.00000 -0.00119 0.00000 -0.00118 -1.04576 D17 -3.13897 0.00000 -0.00123 0.00007 -0.00116 -3.14013 D18 1.04991 -0.00003 -0.00125 0.00004 -0.00121 1.04870 D19 1.04445 -0.00002 0.00147 -0.00021 0.00127 1.04572 D20 3.13848 0.00002 0.00173 -0.00034 0.00139 3.13987 D21 -1.05009 0.00001 0.00159 -0.00027 0.00132 -1.04877 D22 3.13833 0.00001 0.00181 -0.00029 0.00152 3.13984 D23 -1.05083 0.00005 0.00206 -0.00042 0.00164 -1.04919 D24 1.04379 0.00003 0.00193 -0.00036 0.00157 1.04536 D25 -1.05011 -0.00002 0.00151 -0.00025 0.00125 -1.04886 D26 1.04391 0.00002 0.00176 -0.00039 0.00137 1.04529 D27 3.13853 0.00001 0.00163 -0.00032 0.00131 3.13984 D28 -3.14087 0.00000 -0.00086 0.00069 -0.00017 -3.14104 D29 1.04827 -0.00005 -0.00109 0.00076 -0.00033 1.04795 D30 -1.04642 -0.00001 -0.00090 0.00072 -0.00018 -1.04660 D31 -1.04717 0.00002 -0.00042 0.00048 0.00006 -1.04710 D32 -3.14121 -0.00003 -0.00065 0.00055 -0.00010 -3.14130 D33 1.04729 0.00001 -0.00046 0.00051 0.00005 1.04734 D34 1.04747 0.00002 -0.00042 0.00050 0.00009 1.04755 D35 -1.04657 -0.00002 -0.00065 0.00057 -0.00007 -1.04665 D36 -3.14126 0.00001 -0.00046 0.00053 0.00007 -3.14119 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003155 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-3.921164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206072 -0.878545 -0.000353 2 1 0 -0.162526 -1.382907 -0.893782 3 1 0 1.296156 -0.867663 -0.000301 4 1 0 -0.162710 -1.383705 0.892560 5 6 0 -1.806495 0.544205 0.000074 6 1 0 -2.159292 0.029153 0.893764 7 1 0 -2.159802 1.575464 -0.001113 8 1 0 -2.159107 0.027230 -0.892610 9 6 0 0.206214 1.256012 1.232526 10 1 0 1.296331 1.249217 1.223723 11 1 0 -0.160789 2.282518 1.222435 12 1 0 -0.163645 0.735698 2.116208 13 6 0 0.206012 1.256581 -1.232241 14 1 0 -0.162155 2.282644 -1.221999 15 1 0 1.296126 1.251035 -1.222806 16 1 0 -0.162849 0.735874 -2.116049 17 7 0 -0.297044 0.544611 -0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090138 1.786488 0.000000 4 H 1.090175 1.786342 1.786559 0.000000 5 C 2.464679 2.686144 3.408785 2.686149 0.000000 6 H 2.686691 3.029242 3.680184 2.445917 1.090149 7 H 3.408742 3.679392 4.232318 3.680178 1.090102 8 H 2.685260 2.444344 3.679115 3.027072 1.090176 9 C 2.465020 3.408966 2.686602 2.686967 2.465078 10 H 2.685963 3.679697 2.445284 3.028325 3.409089 11 H 3.409122 4.232460 3.679866 3.681034 2.687796 12 H 2.687434 3.680833 3.030082 2.447282 2.685824 13 C 2.465017 2.686498 2.686727 3.409083 2.465008 14 H 3.408977 3.680215 3.680169 4.232431 2.686910 15 H 2.686581 3.028790 2.446098 3.680330 3.409003 16 H 2.686750 2.446052 3.029260 3.680264 2.686315 17 N 1.509469 2.128897 2.129038 2.129125 1.509452 6 7 8 9 10 6 H 0.000000 7 H 1.786584 0.000000 8 H 1.786375 1.786561 0.000000 9 C 2.686180 2.687368 3.408937 0.000000 10 H 3.679505 3.681238 4.232277 1.090173 0.000000 11 H 3.029800 2.448069 3.681442 1.090187 1.786312 12 H 2.444624 3.028679 3.679237 1.090145 1.786550 13 C 3.408979 2.685970 2.687088 2.464767 2.687119 14 H 3.680113 2.445661 3.030380 2.685957 3.029308 15 H 4.232349 3.679840 3.680402 2.686371 2.446531 16 H 3.680247 3.027489 2.446226 3.408769 3.680599 17 N 2.128977 2.128973 2.128768 1.509492 2.129060 11 12 13 14 15 11 H 0.000000 12 H 1.786474 0.000000 13 C 2.685614 3.408823 0.000000 14 H 2.444434 3.679221 1.090163 0.000000 15 H 3.027502 3.680424 1.090169 1.786281 0.000000 16 H 3.679346 4.232258 1.090097 1.786567 1.786584 17 N 2.129159 2.129036 1.509404 2.128885 2.128942 16 17 16 H 0.000000 17 N 2.128875 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 -0.881206 0.334889 1.178853 2 1 0 -1.571124 -0.491708 1.349770 3 1 0 -0.253542 0.485450 2.057358 4 1 0 -1.437533 1.245663 0.956435 5 6 0 -0.857066 -0.211076 -1.224475 6 1 0 -1.412370 0.704533 -1.428739 7 1 0 -0.212207 -0.453575 -2.069268 8 1 0 -1.548194 -1.032363 -1.033921 9 6 0 0.961633 1.136685 -0.248520 10 1 0 1.574156 1.281928 0.641534 11 1 0 1.594149 0.884493 -1.099889 12 1 0 0.391576 2.041151 -0.461573 13 6 0 0.776611 -1.260478 0.294116 14 1 0 1.409633 -1.492976 -0.562437 15 1 0 1.391528 -1.097731 1.179474 16 1 0 0.073867 -2.074714 0.471551 17 7 0 0.000033 -0.000038 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180690 4.6169401 4.6167382 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0867822556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181274734 A.U. after 10 cycles Convg = 0.2115D-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 -0.000038612 0.000032427 -0.000038806 2 1 0.000011275 -0.000028635 -0.000017809 3 1 0.000042866 0.000023882 0.000014878 4 1 -0.000014001 0.000017273 0.000002162 5 6 0.000001648 -0.000029675 -0.000084255 6 1 0.000006419 -0.000009579 0.000018080 7 1 -0.000016961 0.000049570 0.000041370 8 1 -0.000002624 0.000026254 -0.000019171 9 6 -0.000024031 0.000020814 0.000017870 10 1 -0.000006965 -0.000034229 -0.000011121 11 1 -0.000038643 -0.000061467 -0.000050240 12 1 0.000032616 -0.000016766 0.000008212 13 6 0.000022124 0.000085819 0.000034999 14 1 -0.000041599 -0.000028737 0.000002246 15 1 0.000000690 -0.000044785 -0.000027937 16 1 -0.000001776 -0.000018390 -0.000040766 17 7 0.000067574 0.000016223 0.000150288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150288 RMS 0.000039141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105555 RMS 0.000027796 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= -1.88D-05 DEPred=-3.92D-07 R= 4.79D+01 SS= 1.41D+00 RLast= 6.89D-03 DXNew= 8.4090D-02 2.0664D-02 Trust test= 4.79D+01 RLast= 6.89D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00083 0.00220 0.00320 0.00873 0.03607 Eigenvalues --- 0.04797 0.04857 0.05238 0.05754 0.05824 Eigenvalues --- 0.05859 0.05952 0.06190 0.06430 0.07153 Eigenvalues --- 0.12688 0.13085 0.14406 0.15627 0.15926 Eigenvalues --- 0.16000 0.16000 0.16013 0.16108 0.16342 Eigenvalues --- 0.17498 0.20735 0.22162 0.26651 0.28633 Eigenvalues --- 0.30386 0.33121 0.34483 0.36710 0.37167 Eigenvalues --- 0.37222 0.37230 0.37230 0.37233 0.37236 Eigenvalues --- 0.37308 0.38531 0.38945 0.42700 0.51779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.51668609D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24578 0.11266 0.11527 0.36589 0.16040 Iteration 1 RMS(Cart)= 0.00098026 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 0.00002 -0.00007 0.00012 0.00004 2.06016 R2 2.06006 0.00004 -0.00004 0.00007 0.00004 2.06010 R3 2.06013 0.00000 -0.00004 0.00007 0.00003 2.06016 R4 2.85248 -0.00004 -0.00015 0.00017 0.00002 2.85250 R5 2.06008 0.00002 -0.00003 0.00005 0.00003 2.06011 R6 2.05999 0.00005 0.00001 -0.00002 0.00000 2.05999 R7 2.06013 0.00000 -0.00005 0.00006 0.00001 2.06014 R8 2.85245 0.00001 -0.00015 0.00026 0.00011 2.85256 R9 2.06013 -0.00001 -0.00003 0.00004 0.00001 2.06014 R10 2.06016 -0.00004 -0.00002 -0.00001 -0.00002 2.06013 R11 2.06008 0.00000 -0.00003 0.00003 0.00000 2.06008 R12 2.85253 -0.00008 -0.00021 0.00025 0.00004 2.85257 R13 2.06011 -0.00002 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R15 2.05998 0.00005 0.00007 -0.00010 -0.00003 2.05995 R16 2.85236 0.00002 -0.00021 0.00026 0.00005 2.85241 A1 1.92064 0.00000 0.00004 -0.00008 -0.00005 1.92060 A2 1.92036 0.00000 0.00018 -0.00024 -0.00006 1.92030 A3 1.90040 0.00006 0.00013 -0.00009 0.00004 1.90044 A4 1.92074 0.00002 -0.00013 0.00020 0.00007 1.92081 A5 1.90062 -0.00003 -0.00008 0.00008 0.00000 1.90062 A6 1.90070 -0.00004 -0.00015 0.00014 0.00000 1.90070 A7 1.92086 -0.00001 -0.00011 0.00018 0.00007 1.92094 A8 1.92043 0.00002 0.00019 -0.00028 -0.00009 1.92035 A9 1.90055 -0.00002 -0.00014 0.00021 0.00007 1.90061 A10 1.92079 0.00000 -0.00015 0.00021 0.00006 1.92085 A11 1.90059 -0.00001 0.00002 -0.00001 0.00001 1.90060 A12 1.90024 0.00001 0.00019 -0.00031 -0.00012 1.90011 A13 1.92029 0.00006 0.00012 -0.00027 -0.00015 1.92014 A14 1.92072 -0.00001 0.00003 -0.00008 -0.00005 1.92067 A15 1.90059 -0.00003 -0.00003 0.00007 0.00005 1.90064 A16 1.92058 0.00004 0.00004 0.00012 0.00016 1.92074 A17 1.90071 -0.00011 -0.00010 -0.00001 -0.00011 1.90060 A18 1.90059 0.00004 -0.00007 0.00018 0.00011 1.90070 A19 1.92027 0.00004 0.00007 0.00001 0.00008 1.92035 A20 1.92083 0.00000 -0.00023 0.00044 0.00020 1.92103 A21 1.90047 -0.00003 0.00004 -0.00019 -0.00015 1.90032 A22 1.92084 -0.00002 -0.00004 0.00001 -0.00003 1.92081 A23 1.90054 0.00001 0.00013 -0.00016 -0.00003 1.90051 A24 1.90052 0.00000 0.00003 -0.00011 -0.00008 1.90044 A25 1.91034 0.00004 0.00016 -0.00023 -0.00007 1.91027 A26 1.91069 -0.00002 -0.00001 0.00002 0.00001 1.91070 A27 1.91077 -0.00001 -0.00006 0.00011 0.00005 1.91082 A28 1.91077 0.00000 -0.00002 0.00011 0.00009 1.91086 A29 1.91077 -0.00004 -0.00004 -0.00005 -0.00010 1.91068 A30 1.91046 0.00003 -0.00003 0.00004 0.00001 1.91047 D1 1.04732 -0.00001 -0.00065 0.00220 0.00155 1.04887 D2 -3.14144 0.00000 -0.00058 0.00221 0.00162 -3.13982 D3 -1.04714 0.00002 -0.00066 0.00234 0.00167 -1.04547 D4 -3.14147 0.00001 -0.00058 0.00209 0.00151 -3.13995 D5 -1.04705 0.00001 -0.00051 0.00210 0.00159 -1.04546 D6 1.04725 0.00003 -0.00059 0.00223 0.00164 1.04889 D7 -1.04677 -0.00001 -0.00086 0.00246 0.00160 -1.04518 D8 1.04764 -0.00001 -0.00079 0.00247 0.00168 1.04932 D9 -3.14124 0.00001 -0.00087 0.00260 0.00173 -3.13952 D10 1.04824 0.00000 -0.00112 -0.00110 -0.00222 1.04601 D11 -1.04613 0.00001 -0.00119 -0.00105 -0.00225 -1.04838 D12 -3.14048 -0.00001 -0.00112 -0.00114 -0.00226 3.14044 D13 -3.14022 -0.00002 -0.00132 -0.00077 -0.00209 3.14088 D14 1.04860 -0.00002 -0.00140 -0.00072 -0.00211 1.04649 D15 -1.04575 -0.00003 -0.00132 -0.00080 -0.00212 -1.04788 D16 -1.04576 -0.00002 -0.00138 -0.00071 -0.00208 -1.04784 D17 -3.14013 -0.00001 -0.00146 -0.00066 -0.00211 3.14095 D18 1.04870 -0.00002 -0.00138 -0.00074 -0.00212 1.04658 D19 1.04572 0.00000 0.00049 0.00013 0.00063 1.04635 D20 3.13987 0.00003 0.00067 -0.00006 0.00061 3.14047 D21 -1.04877 0.00000 0.00059 -0.00003 0.00055 -1.04822 D22 3.13984 -0.00001 0.00056 -0.00016 0.00040 3.14025 D23 -1.04919 0.00002 0.00074 -0.00036 0.00038 -1.04881 D24 1.04536 0.00000 0.00065 -0.00033 0.00033 1.04568 D25 -1.04886 0.00000 0.00051 0.00008 0.00060 -1.04826 D26 1.04529 0.00003 0.00069 -0.00012 0.00058 1.04586 D27 3.13984 0.00000 0.00061 -0.00008 0.00052 3.14036 D28 -3.14104 -0.00001 -0.00095 0.00090 -0.00005 -3.14109 D29 1.04795 -0.00003 -0.00108 0.00114 0.00006 1.04800 D30 -1.04660 -0.00002 -0.00101 0.00101 0.00000 -1.04660 D31 -1.04710 0.00003 -0.00076 0.00070 -0.00006 -1.04717 D32 -3.14130 0.00001 -0.00089 0.00094 0.00005 -3.14126 D33 1.04734 0.00002 -0.00082 0.00081 -0.00001 1.04732 D34 1.04755 0.00001 -0.00071 0.00055 -0.00017 1.04739 D35 -1.04665 -0.00001 -0.00085 0.00079 -0.00006 -1.04670 D36 -3.14119 0.00000 -0.00078 0.00066 -0.00012 -3.14131 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003913 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-3.295822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205986 -0.878574 -0.000073 2 1 0 -0.161373 -1.382654 -0.894200 3 1 0 1.296089 -0.867784 0.001499 4 1 0 -0.164159 -1.384020 0.892133 5 6 0 -1.806527 0.544249 0.000167 6 1 0 -2.159372 0.027387 0.892810 7 1 0 -2.159829 1.575508 0.000958 8 1 0 -2.159056 0.028952 -0.893527 9 6 0 0.206435 1.256273 1.232375 10 1 0 1.296555 1.249976 1.223179 11 1 0 -0.160884 2.282652 1.222204 12 1 0 -0.162813 0.735904 2.116283 13 6 0 0.205878 1.256361 -1.232440 14 1 0 -0.162350 2.282402 -1.222212 15 1 0 1.295991 1.250795 -1.223134 16 1 0 -0.163058 0.735363 -2.116026 17 7 0 -0.297016 0.544633 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090158 1.786495 0.000000 4 H 1.090190 1.786336 1.786632 0.000000 5 C 2.464677 2.686890 3.408822 2.685368 0.000000 6 H 2.685688 3.028798 3.679127 2.443961 1.090164 7 H 3.408753 3.680469 4.232381 3.679090 1.090100 8 H 2.686128 2.446093 3.680113 3.027324 1.090182 9 C 2.465055 3.409038 2.685893 2.687797 2.465224 10 H 2.686338 3.679618 2.444874 3.030052 3.409242 11 H 3.409091 4.232450 3.679420 3.681500 2.687668 12 H 2.687287 3.681208 3.028617 2.447984 2.686349 13 C 2.465091 2.685829 2.687593 3.409157 2.464995 14 H 3.408968 3.679705 3.680786 4.232389 2.686765 15 H 2.686671 3.027732 2.447060 3.680848 3.409002 16 H 2.686679 2.445170 3.030363 3.679784 2.686223 17 N 1.509479 2.128951 2.129063 2.129143 1.509511 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786338 1.786599 0.000000 9 C 2.687471 2.686541 3.409005 0.000000 10 H 3.680666 3.680542 4.232327 1.090178 0.000000 11 H 3.031282 2.446892 3.680784 1.090174 1.786211 12 H 2.446452 3.027806 3.680179 1.090146 1.786522 13 C 3.409028 2.686949 2.685946 2.464816 2.686947 14 H 3.680558 2.446583 3.028680 2.685879 3.028902 15 H 4.232432 3.680561 3.679523 2.686389 2.446313 16 H 3.679619 3.028954 2.444898 3.408763 3.680433 17 N 2.129088 2.129032 2.128735 1.509514 2.129116 11 12 13 14 15 11 H 0.000000 12 H 1.786563 0.000000 13 C 2.685715 3.408922 0.000000 14 H 2.444417 3.679294 1.090164 0.000000 15 H 3.027687 3.680343 1.090167 1.786329 0.000000 16 H 3.679387 4.232309 1.090081 1.786682 1.786548 17 N 2.129088 2.129139 1.509430 2.128800 2.128944 16 17 16 H 0.000000 17 N 2.128827 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 -0.849193 0.741351 1.003823 2 1 0 -1.594473 0.056873 1.409483 3 1 0 -0.207807 1.112045 1.803607 4 1 0 -1.341528 1.575007 0.502685 5 6 0 -0.876087 -0.517161 -1.115153 6 1 0 -1.367474 0.327361 -1.598660 7 1 0 -0.254128 -1.049901 -1.834647 8 1 0 -1.621693 -1.191703 -0.693773 9 6 0 1.039130 0.935668 -0.568746 10 1 0 1.665286 1.304045 0.244097 11 1 0 1.647476 0.390756 -1.290873 12 1 0 0.534164 1.768543 -1.058387 13 6 0 0.686118 -1.159872 0.680018 14 1 0 1.296584 -1.687619 -0.052969 15 1 0 1.315503 -0.776060 1.483154 16 1 0 -0.072133 -1.829166 1.086685 17 7 0 0.000060 -0.000015 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180629 4.6168588 4.6163961 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0838742512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181265880 A.U. after 10 cycles Convg = 0.2189D-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 -0.000054301 0.000080558 -0.000040085 2 1 0.000022477 -0.000013880 -0.000021945 3 1 0.000026118 -0.000003429 0.000044879 4 1 -0.000005982 -0.000004875 -0.000005006 5 6 0.000015577 0.000007205 -0.000073544 6 1 0.000007942 0.000015742 0.000009462 7 1 0.000010779 0.000032898 0.000052711 8 1 -0.000019185 -0.000019866 -0.000003340 9 6 0.000032081 0.000019566 -0.000034920 10 1 -0.000014059 -0.000060950 -0.000037913 11 1 -0.000101077 -0.000040189 0.000015655 12 1 -0.000011430 0.000009211 0.000017065 13 6 0.000011489 0.000024902 0.000027018 14 1 0.000014789 -0.000027355 -0.000029708 15 1 0.000027021 -0.000007869 -0.000022066 16 1 0.000004232 0.000007986 -0.000007103 17 7 0.000033529 -0.000019654 0.000108839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108839 RMS 0.000035573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000098377 RMS 0.000029142 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= 8.85D-06 DEPred=-3.30D-07 R=-2.69D+01 Trust test=-2.69D+01 RLast= 8.26D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00006 0.00010 0.00416 0.00616 0.03360 Eigenvalues --- 0.04245 0.04804 0.05238 0.05476 0.05654 Eigenvalues --- 0.05821 0.05904 0.05960 0.06529 0.07322 Eigenvalues --- 0.10386 0.13154 0.13831 0.15209 0.15555 Eigenvalues --- 0.15722 0.15988 0.16000 0.16038 0.16177 Eigenvalues --- 0.17041 0.20104 0.22135 0.24866 0.28472 Eigenvalues --- 0.28852 0.31869 0.33302 0.35804 0.36339 Eigenvalues --- 0.37139 0.37222 0.37229 0.37230 0.37240 Eigenvalues --- 0.37300 0.37731 0.39036 0.40593 0.65512 Eigenvalue 1 is 6.04D-05 Eigenvector: D23 D24 D26 D29 D22 1 0.26646 0.24541 0.23889 -0.22958 0.22913 D20 D27 D30 D28 D21 1 0.22410 0.21784 -0.20879 -0.20546 0.20306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.02013256D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.08240 -0.71198 0.70342 0.30313 0.62304 Iteration 1 RMS(Cart)= 0.01346483 RMS(Int)= 0.00015959 Iteration 2 RMS(Cart)= 0.00016483 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06016 0.00002 -0.00008 0.00111 0.00103 2.06119 R2 2.06010 0.00003 -0.00005 0.00048 0.00043 2.06052 R3 2.06016 0.00000 -0.00004 0.00075 0.00071 2.06087 R4 2.85250 -0.00006 -0.00002 0.00162 0.00160 2.85410 R5 2.06011 0.00000 -0.00003 0.00045 0.00042 2.06053 R6 2.05999 0.00003 0.00005 -0.00087 -0.00081 2.05918 R7 2.06014 0.00001 -0.00006 0.00041 0.00036 2.06050 R8 2.85256 -0.00002 -0.00011 0.00294 0.00283 2.85539 R9 2.06014 -0.00001 -0.00003 0.00016 0.00013 2.06027 R10 2.06013 0.00000 0.00003 -0.00027 -0.00025 2.05989 R11 2.06008 0.00001 -0.00001 0.00000 -0.00001 2.06007 R12 2.85257 -0.00010 0.00000 0.00287 0.00287 2.85544 R13 2.06011 -0.00003 0.00006 -0.00020 -0.00014 2.05997 R14 2.06012 0.00002 0.00000 -0.00025 -0.00025 2.05986 R15 2.05995 0.00001 0.00012 -0.00192 -0.00179 2.05816 R16 2.85241 0.00004 -0.00013 0.00238 0.00225 2.85466 A1 1.92060 0.00000 0.00002 -0.00160 -0.00158 1.91901 A2 1.92030 0.00000 0.00026 -0.00366 -0.00340 1.91690 A3 1.90044 0.00003 0.00000 -0.00070 -0.00069 1.89975 A4 1.92081 -0.00001 -0.00006 0.00233 0.00226 1.92307 A5 1.90062 0.00000 -0.00010 0.00138 0.00128 1.90190 A6 1.90070 0.00000 -0.00012 0.00230 0.00218 1.90288 A7 1.92094 -0.00001 -0.00009 0.00265 0.00255 1.92349 A8 1.92035 0.00000 0.00020 -0.00448 -0.00428 1.91606 A9 1.90061 -0.00003 -0.00013 0.00283 0.00270 1.90331 A10 1.92085 0.00002 -0.00032 0.00242 0.00210 1.92295 A11 1.90060 -0.00003 0.00010 0.00071 0.00080 1.90141 A12 1.90011 0.00005 0.00026 -0.00415 -0.00390 1.89622 A13 1.92014 0.00009 0.00016 -0.00513 -0.00497 1.91517 A14 1.92067 0.00002 -0.00003 -0.00118 -0.00121 1.91946 A15 1.90064 -0.00008 0.00008 0.00159 0.00167 1.90230 A16 1.92074 -0.00002 -0.00007 0.00140 0.00132 1.92207 A17 1.90060 -0.00005 0.00002 0.00108 0.00109 1.90169 A18 1.90070 0.00004 -0.00017 0.00235 0.00218 1.90288 A19 1.92035 -0.00001 0.00005 -0.00087 -0.00082 1.91953 A20 1.92103 -0.00002 -0.00036 0.00609 0.00573 1.92676 A21 1.90032 0.00004 0.00013 -0.00278 -0.00265 1.89767 A22 1.92081 -0.00002 -0.00008 0.00010 0.00002 1.92083 A23 1.90051 0.00003 0.00012 -0.00175 -0.00164 1.89888 A24 1.90044 -0.00001 0.00015 -0.00091 -0.00075 1.89969 A25 1.91027 0.00004 0.00015 -0.00373 -0.00358 1.90669 A26 1.91070 0.00000 0.00001 0.00023 0.00024 1.91094 A27 1.91082 -0.00004 -0.00010 0.00199 0.00189 1.91271 A28 1.91086 -0.00005 -0.00005 0.00178 0.00173 1.91259 A29 1.91068 0.00001 0.00003 -0.00008 -0.00004 1.91064 A30 1.91047 0.00003 -0.00004 -0.00020 -0.00024 1.91023 D1 1.04887 0.00003 -0.00371 0.03472 0.03100 1.07987 D2 -3.13982 0.00000 -0.00368 0.03475 0.03107 -3.10875 D3 -1.04547 0.00002 -0.00379 0.03587 0.03209 -1.01338 D4 -3.13995 0.00004 -0.00375 0.03318 0.02943 -3.11053 D5 -1.04546 0.00001 -0.00372 0.03322 0.02950 -1.01596 D6 1.04889 0.00003 -0.00382 0.03434 0.03052 1.07940 D7 -1.04518 0.00002 -0.00396 0.03819 0.03424 -1.01094 D8 1.04932 -0.00001 -0.00393 0.03823 0.03431 1.08362 D9 -3.13952 0.00001 -0.00403 0.03935 0.03532 -3.10419 D10 1.04601 0.00002 0.00275 -0.02138 -0.01863 1.02738 D11 -1.04838 0.00002 0.00268 -0.02047 -0.01779 -1.06616 D12 3.14044 0.00000 0.00274 -0.02127 -0.01853 3.12191 D13 3.14088 -0.00002 0.00262 -0.01607 -0.01344 3.12744 D14 1.04649 -0.00002 0.00255 -0.01515 -0.01260 1.03389 D15 -1.04788 -0.00004 0.00261 -0.01596 -0.01334 -1.06122 D16 -1.04784 0.00001 0.00244 -0.01517 -0.01273 -1.06058 D17 3.14095 0.00001 0.00237 -0.01426 -0.01189 3.12906 D18 1.04658 -0.00001 0.00243 -0.01507 -0.01263 1.03395 D19 1.04635 -0.00001 -0.00067 -0.00074 -0.00141 1.04494 D20 3.14047 0.00001 -0.00051 -0.00408 -0.00459 3.13589 D21 -1.04822 0.00001 -0.00053 -0.00320 -0.00372 -1.05194 D22 3.14025 0.00002 -0.00042 -0.00537 -0.00579 3.13446 D23 -1.04881 0.00004 -0.00026 -0.00871 -0.00897 -1.05778 D24 1.04568 0.00004 -0.00027 -0.00784 -0.00811 1.03757 D25 -1.04826 -0.00001 -0.00058 -0.00165 -0.00223 -1.05050 D26 1.04586 0.00001 -0.00042 -0.00499 -0.00541 1.04045 D27 3.14036 0.00001 -0.00044 -0.00411 -0.00455 3.13581 D28 -3.14109 0.00000 -0.00050 0.01194 0.01144 -3.12966 D29 1.04800 -0.00003 -0.00065 0.01534 0.01469 1.06269 D30 -1.04660 0.00000 -0.00058 0.01333 0.01274 -1.03386 D31 -1.04717 0.00002 -0.00029 0.00820 0.00791 -1.03925 D32 -3.14126 -0.00001 -0.00044 0.01160 0.01117 -3.13009 D33 1.04732 0.00002 -0.00037 0.00959 0.00922 1.05655 D34 1.04739 0.00001 -0.00023 0.00675 0.00652 1.05391 D35 -1.04670 -0.00002 -0.00038 0.01015 0.00977 -1.03693 D36 -3.14131 0.00001 -0.00031 0.00814 0.00783 -3.13348 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.058530 0.001800 NO RMS Displacement 0.013463 0.001200 NO Predicted change in Energy=-7.032339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205338 -0.878669 0.002615 2 1 0 -0.138358 -1.375049 -0.905783 3 1 0 1.295281 -0.870424 0.032472 4 1 0 -0.191191 -1.393713 0.878302 5 6 0 -1.807552 0.541519 0.002958 6 1 0 -2.160212 0.009852 0.887210 7 1 0 -2.164193 1.571095 0.015622 8 1 0 -2.156490 0.033670 -0.896620 9 6 0 0.210315 1.261187 1.230643 10 1 0 1.300499 1.253582 1.221734 11 1 0 -0.150654 2.289629 1.216328 12 1 0 -0.158485 0.746521 2.118062 13 6 0 0.202525 1.256378 -1.236162 14 1 0 -0.157247 2.285223 -1.217744 15 1 0 1.292470 1.242817 -1.233131 16 1 0 -0.174999 0.737976 -2.116471 17 7 0 -0.296551 0.545825 -0.000036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090736 0.000000 3 H 1.090383 1.786137 0.000000 4 H 1.090566 1.784964 1.788535 0.000000 5 C 2.463465 2.699120 3.409109 2.669077 0.000000 6 H 2.677275 3.036555 3.666864 2.418081 1.090385 7 H 3.408253 3.692256 4.234295 3.664293 1.089670 8 H 2.686860 2.461184 3.687183 3.008350 1.090371 9 C 2.467197 3.411103 2.675169 2.708107 2.469194 10 H 2.689261 3.675097 2.434291 3.057982 3.413566 11 H 3.411443 4.234781 3.671264 3.699042 2.696937 12 H 2.692346 3.693927 3.012911 2.473595 2.689816 13 C 2.468400 2.673903 2.706812 3.413056 2.467155 14 H 3.410419 3.673591 3.692016 4.234281 2.693348 15 H 2.685075 3.001274 2.463239 3.689267 3.410260 16 H 2.692345 2.435566 3.060494 3.676006 2.682499 17 N 1.510325 2.129591 2.130903 2.131756 1.511010 6 7 8 9 10 6 H 0.000000 7 H 1.788061 0.000000 8 H 1.783992 1.787714 0.000000 9 C 2.702440 2.685257 3.410837 0.000000 10 H 3.692600 3.682338 4.233956 1.090247 0.000000 11 H 3.056800 2.452005 3.684736 1.090045 1.783050 12 H 2.462638 3.020437 3.686256 1.090141 1.785820 13 C 3.412486 2.695804 2.678667 2.466822 2.691990 14 H 3.690530 2.461503 3.028132 2.679245 3.023303 15 H 4.235217 3.689941 3.670231 2.691018 2.454902 16 H 3.673327 3.032622 2.431129 3.409602 3.685995 17 N 2.132534 2.130612 2.127331 1.511035 2.131716 11 12 13 14 15 11 H 0.000000 12 H 1.787280 0.000000 13 C 2.684595 3.411906 0.000000 14 H 2.434085 3.673583 1.090091 0.000000 15 H 3.029566 3.685387 1.090033 1.785645 0.000000 16 H 3.676380 4.234574 1.089133 1.789413 1.785671 17 N 2.131122 2.132060 1.510619 2.127845 2.128688 16 17 16 H 0.000000 17 N 2.128613 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 -0.821972 0.592005 1.119441 2 1 0 -1.578180 -0.133219 1.422597 3 1 0 -0.165720 0.818746 1.960188 4 1 0 -1.304619 1.502528 0.762604 5 6 0 -0.895238 -0.276264 -1.184773 6 1 0 -1.363486 0.656061 -1.501716 7 1 0 -0.294213 -0.689780 -1.994188 8 1 0 -1.661985 -0.990359 -0.882986 9 6 0 1.083574 0.974996 -0.400189 10 1 0 1.720563 1.171694 0.462478 11 1 0 1.676318 0.536288 -1.202926 12 1 0 0.619719 1.901309 -0.739585 13 6 0 0.633457 -1.291029 0.464529 14 1 0 1.233086 -1.699584 -0.348998 15 1 0 1.267759 -1.081329 1.325841 16 1 0 -0.155040 -1.989045 0.742477 17 7 0 0.000982 -0.000223 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184160 4.6094485 4.6026832 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9499716101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181239767 A.U. after 12 cycles Convg = 0.4550D-08 -V/T = 2.0103 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 -0.000006942 -0.000140316 -0.000707797 2 1 -0.000002926 0.000195344 0.000224514 3 1 -0.000148860 0.000075577 -0.000010666 4 1 0.000404710 0.000569673 0.000116361 5 6 0.000685610 -0.000609039 -0.000516336 6 1 0.000409621 0.000490938 0.000244282 7 1 -0.000124807 0.000270483 -0.000081257 8 1 -0.000172251 0.000368687 0.000002606 9 6 0.000100997 -0.000033384 -0.000321511 10 1 -0.000006923 -0.000399693 -0.000281796 11 1 -0.000556584 -0.000097235 -0.000060302 12 1 -0.000188676 -0.000136111 -0.000155612 13 6 0.000373552 -0.000192515 0.001728703 14 1 -0.000216646 -0.000043202 -0.000474933 15 1 0.000136572 -0.000024647 -0.000083944 16 1 -0.000329897 0.000013750 -0.000614560 17 7 -0.000356550 -0.000308311 0.000992250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728703 RMS 0.000417518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001201146 RMS 0.000301907 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= 2.61D-05 DEPred=-7.03D-07 R=-3.71D+01 Trust test=-3.71D+01 RLast= 1.13D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00008 0.00139 0.00498 0.00586 0.01187 Eigenvalues --- 0.04222 0.04584 0.04826 0.05381 0.05625 Eigenvalues --- 0.05719 0.05823 0.05910 0.05991 0.06555 Eigenvalues --- 0.07320 0.13510 0.14699 0.15472 0.15642 Eigenvalues --- 0.15874 0.15998 0.16012 0.16066 0.16165 Eigenvalues --- 0.17702 0.18073 0.22788 0.23596 0.28011 Eigenvalues --- 0.28837 0.32057 0.33037 0.34608 0.36725 Eigenvalues --- 0.37146 0.37227 0.37230 0.37237 0.37247 Eigenvalues --- 0.37266 0.37723 0.38640 0.40189 0.63350 Eigenvalue 1 is 8.07D-05 Eigenvector: D23 D26 D20 D22 D24 1 0.26224 0.26137 0.25126 0.24445 0.24410 D25 D27 D19 D21 D15 1 0.24359 0.24324 0.23348 0.23313 -0.16640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.17662834D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.01878 0.53362 -0.40562 0.12629 0.72694 Iteration 1 RMS(Cart)= 0.01384429 RMS(Int)= 0.00017145 Iteration 2 RMS(Cart)= 0.00017701 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06119 -0.00028 -0.00106 0.00002 -0.00104 2.06015 R2 2.06052 -0.00015 -0.00043 0.00000 -0.00043 2.06009 R3 2.06087 -0.00032 -0.00072 0.00000 -0.00073 2.06015 R4 2.85410 -0.00058 -0.00162 0.00000 -0.00162 2.85248 R5 2.06053 -0.00018 -0.00042 -0.00002 -0.00044 2.06009 R6 2.05918 0.00029 0.00086 -0.00006 0.00081 2.05999 R7 2.06050 -0.00011 -0.00037 0.00001 -0.00036 2.06014 R8 2.85539 -0.00080 -0.00288 -0.00007 -0.00295 2.85245 R9 2.06027 -0.00001 -0.00014 -0.00001 -0.00015 2.06012 R10 2.05989 0.00010 0.00026 -0.00001 0.00025 2.06014 R11 2.06007 0.00000 0.00001 0.00003 0.00004 2.06011 R12 2.85544 -0.00120 -0.00288 -0.00017 -0.00305 2.85239 R13 2.05997 0.00002 0.00017 -0.00006 0.00011 2.06008 R14 2.05986 0.00014 0.00027 -0.00004 0.00023 2.06010 R15 2.05816 0.00060 0.00186 -0.00004 0.00182 2.05998 R16 2.85466 -0.00058 -0.00224 -0.00018 -0.00242 2.85223 A1 1.91901 0.00010 0.00165 0.00004 0.00169 1.92070 A2 1.91690 0.00035 0.00350 0.00022 0.00373 1.92063 A3 1.89975 0.00002 0.00068 -0.00003 0.00065 1.90040 A4 1.92307 0.00005 -0.00226 0.00000 -0.00225 1.92082 A5 1.90190 -0.00008 -0.00133 -0.00029 -0.00162 1.90028 A6 1.90288 -0.00045 -0.00229 0.00005 -0.00224 1.90064 A7 1.92349 0.00005 -0.00260 0.00011 -0.00249 1.92100 A8 1.91606 0.00032 0.00441 0.00006 0.00447 1.92054 A9 1.90331 -0.00058 -0.00279 -0.00024 -0.00302 1.90029 A10 1.92295 -0.00025 -0.00220 0.00027 -0.00193 1.92102 A11 1.90141 -0.00003 -0.00080 -0.00020 -0.00100 1.90041 A12 1.89622 0.00048 0.00401 -0.00002 0.00399 1.90020 A13 1.91517 0.00058 0.00512 0.00035 0.00547 1.92063 A14 1.91946 0.00033 0.00119 0.00034 0.00153 1.92099 A15 1.90230 -0.00046 -0.00171 -0.00013 -0.00184 1.90046 A16 1.92207 0.00016 -0.00137 0.00012 -0.00126 1.92081 A17 1.90169 -0.00032 -0.00108 -0.00037 -0.00145 1.90025 A18 1.90288 -0.00032 -0.00224 -0.00032 -0.00256 1.90032 A19 1.91953 -0.00005 0.00088 0.00018 0.00106 1.92059 A20 1.92676 -0.00046 -0.00593 0.00034 -0.00559 1.92117 A21 1.89767 0.00038 0.00279 -0.00049 0.00230 1.89997 A22 1.92083 -0.00008 -0.00010 0.00041 0.00031 1.92113 A23 1.89888 0.00005 0.00171 -0.00035 0.00136 1.90024 A24 1.89969 0.00018 0.00080 -0.00012 0.00068 1.90036 A25 1.90669 0.00047 0.00364 0.00023 0.00387 1.91056 A26 1.91094 -0.00007 -0.00023 -0.00011 -0.00034 1.91060 A27 1.91271 -0.00028 -0.00194 -0.00010 -0.00204 1.91067 A28 1.91259 -0.00031 -0.00177 -0.00014 -0.00191 1.91067 A29 1.91064 -0.00006 0.00003 0.00019 0.00022 1.91086 A30 1.91023 0.00026 0.00027 -0.00008 0.00019 1.91042 D1 1.07987 -0.00004 -0.03237 0.00041 -0.03196 1.04791 D2 -3.10875 -0.00018 -0.03245 0.00031 -0.03214 -3.14089 D3 -1.01338 -0.00008 -0.03345 0.00009 -0.03336 -1.04675 D4 -3.11053 0.00004 -0.03076 0.00027 -0.03049 -3.14102 D5 -1.01596 -0.00009 -0.03084 0.00017 -0.03067 -1.04663 D6 1.07940 0.00001 -0.03184 -0.00005 -0.03190 1.04751 D7 -1.01094 -0.00021 -0.03566 0.00013 -0.03553 -1.04647 D8 1.08362 -0.00035 -0.03574 0.00003 -0.03571 1.04791 D9 -3.10419 -0.00025 -0.03674 -0.00019 -0.03693 -3.14113 D10 1.02738 0.00031 0.02014 -0.00085 0.01929 1.04667 D11 -1.06616 0.00030 0.01927 -0.00077 0.01850 -1.04767 D12 3.12191 0.00022 0.02001 -0.00071 0.01930 3.14121 D13 3.12744 0.00001 0.01484 -0.00098 0.01387 3.14130 D14 1.03389 0.00000 0.01397 -0.00090 0.01308 1.04696 D15 -1.06122 -0.00008 0.01471 -0.00083 0.01388 -1.04734 D16 -1.06058 -0.00002 0.01407 -0.00077 0.01330 -1.04728 D17 3.12906 -0.00003 0.01321 -0.00070 0.01251 3.14157 D18 1.03395 -0.00011 0.01395 -0.00063 0.01331 1.04727 D19 1.04494 -0.00025 0.00139 0.00004 0.00143 1.04637 D20 3.13589 0.00009 0.00463 0.00017 0.00480 3.14068 D21 -1.05194 -0.00002 0.00374 0.00027 0.00402 -1.04793 D22 3.13446 -0.00001 0.00594 0.00017 0.00611 3.14056 D23 -1.05778 0.00033 0.00918 0.00030 0.00947 -1.04831 D24 1.03757 0.00022 0.00829 0.00040 0.00869 1.04627 D25 -1.05050 -0.00020 0.00230 -0.00011 0.00219 -1.04830 D26 1.04045 0.00014 0.00553 0.00003 0.00556 1.04601 D27 3.13581 0.00003 0.00465 0.00013 0.00478 3.14059 D28 -3.12966 -0.00001 -0.01193 0.00243 -0.00950 -3.13915 D29 1.06269 -0.00037 -0.01522 0.00209 -0.01313 1.04956 D30 -1.03386 -0.00011 -0.01323 0.00219 -0.01104 -1.04490 D31 -1.03925 0.00018 -0.00822 0.00216 -0.00606 -1.04531 D32 -3.13009 -0.00018 -0.01151 0.00181 -0.00970 -3.13979 D33 1.05655 0.00008 -0.00953 0.00192 -0.00761 1.04894 D34 1.05391 0.00022 -0.00687 0.00238 -0.00449 1.04942 D35 -1.03693 -0.00014 -0.01016 0.00204 -0.00812 -1.04505 D36 -3.13348 0.00012 -0.00817 0.00214 -0.00603 -3.13951 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.060595 0.001800 NO RMS Displacement 0.013848 0.001200 NO Predicted change in Energy=-4.479297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206223 -0.878490 -0.000101 2 1 0 -0.161819 -1.382944 -0.893732 3 1 0 1.296316 -0.867066 0.000406 4 1 0 -0.162767 -1.383538 0.892799 5 6 0 -1.806561 0.544292 0.000017 6 1 0 -2.159120 0.028025 0.893101 7 1 0 -2.159603 1.575638 0.000315 8 1 0 -2.159184 0.028487 -0.893342 9 6 0 0.206048 1.256189 1.232297 10 1 0 1.296161 1.250022 1.223035 11 1 0 -0.161906 2.282343 1.221989 12 1 0 -0.163427 0.735430 2.115899 13 6 0 0.206092 1.256281 -1.232327 14 1 0 -0.160845 2.282757 -1.220962 15 1 0 1.296187 1.249090 -1.223312 16 1 0 -0.164189 0.736320 -2.115979 17 7 0 -0.297111 0.544587 -0.000103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090153 1.786553 0.000000 4 H 1.090182 1.786531 1.786626 0.000000 5 C 2.464875 2.686671 3.408779 2.686196 0.000000 6 H 2.685969 3.028666 3.679420 2.444982 1.090151 7 H 3.408794 3.680172 4.232041 3.679756 1.090097 8 H 2.686194 2.445732 3.679848 3.028167 1.090178 9 C 2.464885 3.408863 2.685972 2.686902 2.464935 10 H 2.685999 3.679527 2.444766 3.028723 3.408917 11 H 3.408796 4.232092 3.679328 3.680632 2.686806 12 H 2.686789 3.680406 3.028886 2.446630 2.685774 13 C 2.464879 2.686171 2.686414 3.408939 2.465030 14 H 3.408625 3.680277 3.679190 4.231986 2.687272 15 H 2.685305 3.026881 2.444504 3.679294 3.408859 16 H 2.687333 2.446462 3.030348 3.680564 2.685461 17 N 1.509468 2.128909 2.128796 2.129082 1.509450 6 7 8 9 10 6 H 0.000000 7 H 1.786665 0.000000 8 H 1.786443 1.786701 0.000000 9 C 2.686533 2.686285 3.408800 0.000000 10 H 3.679824 3.680132 4.232093 1.090170 0.000000 11 H 3.029684 2.445958 3.680165 1.090178 1.786518 12 H 2.445087 3.027600 3.679449 1.090162 1.786730 13 C 3.408855 2.686617 2.686434 2.464624 2.686465 14 H 3.680514 2.446746 3.030253 2.684573 3.026967 15 H 4.231945 3.680541 3.679449 2.686721 2.446348 16 H 3.679130 3.027347 2.444561 3.408561 3.680425 17 N 2.128786 2.128836 2.128744 1.509422 2.128902 11 12 13 14 15 11 H 0.000000 12 H 1.786621 0.000000 13 C 2.685497 3.408584 0.000000 14 H 2.442952 3.678160 1.090149 0.000000 15 H 3.028721 3.680305 1.090156 1.786453 0.000000 16 H 3.678617 4.231878 1.090095 1.786766 1.786753 17 N 2.128753 2.128792 1.509337 2.128450 2.128653 16 17 16 H 0.000000 17 N 2.128699 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 -0.744076 1.285349 -0.269444 2 1 0 -1.364845 1.521653 0.595027 3 1 0 -0.020452 2.082855 -0.439105 4 1 0 -1.368742 1.153131 -1.153077 5 6 0 -0.990307 -1.114487 0.236291 6 1 0 -1.612666 -1.227407 -0.651599 7 1 0 -0.443371 -2.037441 0.429496 8 1 0 -1.609532 -0.859565 1.096560 9 6 0 0.865197 -0.339398 -1.189278 10 1 0 1.575572 0.471431 -1.351740 11 1 0 1.398451 -1.267846 -0.984056 12 1 0 0.228369 -0.459970 -2.065842 13 6 0 0.869196 0.168533 1.222436 14 1 0 1.403324 -0.763837 1.406334 15 1 0 1.578756 0.976240 1.041955 16 1 0 0.235237 0.411083 2.075415 17 7 0 -0.000023 -0.000043 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182080 4.6176641 4.6171457 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0950114475 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272102 A.U. after 13 cycles Convg = 0.4232D-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 -0.000043530 -0.000012858 -0.000062307 2 1 0.000011538 0.000018042 0.000014124 3 1 -0.000006573 -0.000040634 0.000016609 4 1 0.000045209 0.000012872 0.000001997 5 6 0.000064286 -0.000041525 -0.000058434 6 1 -0.000012488 0.000038176 0.000011201 7 1 -0.000042710 -0.000000473 0.000009587 8 1 0.000005120 0.000036259 0.000027389 9 6 -0.000032781 -0.000044026 -0.000070009 10 1 0.000012726 0.000019117 0.000048012 11 1 0.000023616 0.000009004 0.000032299 12 1 -0.000000098 0.000014080 0.000021560 13 6 0.000014682 -0.000029077 0.000090291 14 1 0.000011122 0.000029556 -0.000070519 15 1 0.000026813 0.000019006 -0.000050754 16 1 -0.000006967 0.000031006 -0.000064519 17 7 -0.000069965 -0.000058526 0.000103471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103471 RMS 0.000040082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116995 RMS 0.000029396 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= -3.23D-05 DEPred=-4.48D-05 R= 7.22D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4090D-02 3.4644D-01 Trust test= 7.22D-01 RLast= 1.15D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00012 0.00181 0.00471 0.00746 0.03581 Eigenvalues --- 0.04761 0.05080 0.05329 0.05386 0.05808 Eigenvalues --- 0.05855 0.05959 0.06059 0.06337 0.06691 Eigenvalues --- 0.10412 0.13021 0.14064 0.15411 0.15647 Eigenvalues --- 0.15965 0.15989 0.16027 0.16118 0.16240 Eigenvalues --- 0.16952 0.19312 0.22291 0.24721 0.26160 Eigenvalues --- 0.27990 0.29553 0.33774 0.36485 0.36749 Eigenvalues --- 0.37197 0.37227 0.37230 0.37254 0.37339 Eigenvalues --- 0.37354 0.38511 0.40759 0.44384 0.67531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.57841229D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02156 0.01419 0.20826 0.82852 -0.07252 Iteration 1 RMS(Cart)= 0.00161345 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06015 -0.00003 -0.00001 0.00010 0.00009 2.06024 R2 2.06009 0.00000 -0.00001 0.00014 0.00013 2.06022 R3 2.06015 -0.00002 0.00000 0.00004 0.00004 2.06019 R4 2.85248 0.00002 0.00002 -0.00004 -0.00002 2.85246 R5 2.06009 0.00000 0.00001 0.00009 0.00010 2.06019 R6 2.05999 0.00001 0.00000 0.00027 0.00027 2.06025 R7 2.06014 -0.00004 0.00001 0.00004 0.00005 2.06018 R8 2.85245 -0.00001 0.00006 0.00026 0.00032 2.85277 R9 2.06012 0.00001 0.00001 0.00003 0.00004 2.06016 R10 2.06014 0.00000 0.00001 -0.00007 -0.00006 2.06008 R11 2.06011 0.00001 -0.00003 0.00002 -0.00001 2.06010 R12 2.85239 0.00003 0.00016 0.00023 0.00039 2.85278 R13 2.06008 0.00002 0.00002 0.00007 0.00009 2.06017 R14 2.06010 0.00002 0.00002 0.00008 0.00010 2.06019 R15 2.05998 0.00004 -0.00002 0.00016 0.00013 2.06011 R16 2.85223 0.00012 0.00017 0.00063 0.00080 2.85303 A1 1.92070 -0.00002 -0.00008 0.00015 0.00007 1.92077 A2 1.92063 0.00001 -0.00032 -0.00023 -0.00055 1.92008 A3 1.90040 -0.00001 0.00001 0.00010 0.00011 1.90051 A4 1.92082 -0.00004 -0.00004 0.00028 0.00024 1.92106 A5 1.90028 0.00005 0.00035 0.00005 0.00041 1.90068 A6 1.90064 0.00001 0.00008 -0.00036 -0.00027 1.90037 A7 1.92100 -0.00004 -0.00009 -0.00017 -0.00026 1.92074 A8 1.92054 0.00000 -0.00016 0.00004 -0.00012 1.92041 A9 1.90029 0.00001 0.00030 0.00017 0.00046 1.90075 A10 1.92102 -0.00003 -0.00017 -0.00019 -0.00036 1.92066 A11 1.90041 0.00006 0.00017 0.00017 0.00034 1.90075 A12 1.90020 0.00000 -0.00004 -0.00001 -0.00005 1.90015 A13 1.92063 -0.00005 -0.00041 0.00002 -0.00039 1.92024 A14 1.92099 -0.00004 -0.00028 -0.00056 -0.00084 1.92015 A15 1.90046 0.00007 0.00014 -0.00006 0.00008 1.90054 A16 1.92081 -0.00003 -0.00018 0.00002 -0.00015 1.92066 A17 1.90025 0.00004 0.00043 -0.00003 0.00040 1.90065 A18 1.90032 0.00001 0.00032 0.00062 0.00094 1.90126 A19 1.92059 -0.00006 -0.00029 0.00033 0.00004 1.92062 A20 1.92117 -0.00008 -0.00022 -0.00044 -0.00067 1.92050 A21 1.89997 0.00008 0.00043 0.00067 0.00110 1.90107 A22 1.92113 -0.00005 -0.00029 -0.00091 -0.00120 1.91994 A23 1.90024 0.00006 0.00027 0.00037 0.00065 1.90088 A24 1.90036 0.00005 0.00012 0.00000 0.00012 1.90048 A25 1.91056 0.00001 -0.00027 -0.00014 -0.00042 1.91015 A26 1.91060 0.00001 0.00009 0.00008 0.00017 1.91077 A27 1.91067 -0.00002 0.00012 0.00001 0.00013 1.91081 A28 1.91067 -0.00001 0.00013 0.00010 0.00023 1.91091 A29 1.91086 0.00000 -0.00011 -0.00057 -0.00068 1.91019 A30 1.91042 0.00002 0.00005 0.00052 0.00057 1.91099 D1 1.04791 0.00000 0.00030 -0.00007 0.00023 1.04815 D2 -3.14089 -0.00001 0.00035 0.00002 0.00036 -3.14053 D3 -1.04675 0.00001 0.00053 0.00071 0.00124 -1.04551 D4 -3.14102 0.00000 0.00042 0.00021 0.00063 -3.14039 D5 -1.04663 0.00000 0.00047 0.00029 0.00076 -1.04588 D6 1.04751 0.00001 0.00065 0.00098 0.00164 1.04914 D7 -1.04647 -0.00002 0.00063 0.00036 0.00100 -1.04547 D8 1.04791 -0.00002 0.00068 0.00045 0.00113 1.04904 D9 -3.14113 -0.00001 0.00086 0.00114 0.00200 -3.13913 D10 1.04667 0.00002 0.00071 0.00104 0.00175 1.04842 D11 -1.04767 0.00001 0.00069 0.00097 0.00166 -1.04601 D12 3.14121 0.00000 0.00062 0.00062 0.00124 -3.14073 D13 3.14130 0.00001 0.00087 0.00104 0.00191 -3.13997 D14 1.04696 0.00000 0.00085 0.00097 0.00183 1.04879 D15 -1.04734 -0.00001 0.00079 0.00062 0.00141 -1.04593 D16 -1.04728 0.00001 0.00075 0.00090 0.00165 -1.04562 D17 3.14157 0.00000 0.00073 0.00083 0.00157 -3.14005 D18 1.04727 -0.00001 0.00067 0.00048 0.00115 1.04841 D19 1.04637 -0.00001 -0.00043 0.00136 0.00093 1.04730 D20 3.14068 0.00000 -0.00063 0.00129 0.00066 3.14134 D21 -1.04793 0.00000 -0.00066 0.00098 0.00032 -1.04761 D22 3.14056 0.00000 -0.00058 0.00132 0.00074 3.14130 D23 -1.04831 0.00000 -0.00079 0.00126 0.00047 -1.04784 D24 1.04627 0.00000 -0.00082 0.00095 0.00013 1.04639 D25 -1.04830 -0.00001 -0.00035 0.00170 0.00135 -1.04695 D26 1.04601 -0.00001 -0.00056 0.00164 0.00108 1.04709 D27 3.14059 -0.00001 -0.00059 0.00133 0.00074 3.14132 D28 -3.13915 -0.00001 -0.00171 -0.00259 -0.00430 3.13973 D29 1.04956 -0.00001 -0.00138 -0.00208 -0.00346 1.04610 D30 -1.04490 0.00000 -0.00150 -0.00217 -0.00367 -1.04857 D31 -1.04531 0.00000 -0.00165 -0.00157 -0.00322 -1.04853 D32 -3.13979 0.00000 -0.00132 -0.00105 -0.00237 3.14102 D33 1.04894 0.00001 -0.00143 -0.00115 -0.00259 1.04635 D34 1.04942 0.00000 -0.00176 -0.00245 -0.00422 1.04521 D35 -1.04505 0.00001 -0.00144 -0.00193 -0.00337 -1.04842 D36 -3.13951 0.00001 -0.00155 -0.00203 -0.00358 3.14009 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006019 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-3.538371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205874 -0.878608 -0.000297 2 1 0 -0.161989 -1.382530 -0.894357 3 1 0 1.296043 -0.868133 0.001078 4 1 0 -0.164510 -1.383958 0.891884 5 6 0 -1.806414 0.544467 0.000088 6 1 0 -2.159667 0.029421 0.893669 7 1 0 -2.159807 1.575840 -0.001179 8 1 0 -2.158839 0.027593 -0.892760 9 6 0 0.206553 1.255845 1.233092 10 1 0 1.296688 1.250139 1.223556 11 1 0 -0.161419 2.281970 1.223791 12 1 0 -0.161610 0.734851 2.117095 13 6 0 0.205857 1.256676 -1.232537 14 1 0 -0.163742 2.282274 -1.223897 15 1 0 1.296017 1.252275 -1.223335 16 1 0 -0.161745 0.734610 -2.116152 17 7 0 -0.296795 0.544691 0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090231 0.000000 3 H 1.090221 1.786691 0.000000 4 H 1.090206 1.786243 1.786848 0.000000 5 C 2.464639 2.686536 3.408912 2.685139 0.000000 6 H 2.686908 3.030075 3.680252 2.445056 1.090205 7 H 3.408924 3.679809 4.232719 3.679562 1.090238 8 H 2.685062 2.444557 3.679332 3.025687 1.090202 9 C 2.465186 3.409235 2.686286 2.687503 2.465440 10 H 2.686867 3.680250 2.445717 3.030441 3.409412 11 H 3.409186 4.232624 3.679996 3.680924 2.687448 12 H 2.687312 3.681324 3.028505 2.447551 2.687628 13 C 2.465331 2.686091 2.687959 3.409293 2.464922 14 H 3.409544 3.679590 3.681929 4.232940 2.686351 15 H 2.687917 3.029225 2.448533 3.681985 3.409228 16 H 2.685975 2.444394 3.029289 3.679214 2.686924 17 N 1.509456 2.129012 2.129133 2.128891 1.509618 6 7 8 9 10 6 H 0.000000 7 H 1.786663 0.000000 8 H 1.786430 1.786613 0.000000 9 C 2.686694 2.688026 3.409242 0.000000 10 H 3.680404 3.681497 4.232503 1.090192 0.000000 11 H 3.029184 2.448005 3.681263 1.090148 1.786268 12 H 2.446761 3.031030 3.680811 1.090156 1.786216 13 C 3.409195 2.685977 2.686611 2.465629 2.687443 14 H 3.680102 2.445069 3.028804 2.688395 3.031202 15 H 4.233064 3.679821 3.680375 2.687188 2.446892 16 H 3.680761 3.028700 2.446414 3.409511 3.680550 17 N 2.129312 2.129339 2.128870 1.509626 2.129154 11 12 13 14 15 11 H 0.000000 12 H 1.786497 0.000000 13 C 2.686943 3.409893 0.000000 14 H 2.447688 3.681949 1.090197 0.000000 15 H 3.028666 3.681152 1.090208 1.786559 0.000000 16 H 3.680970 4.233247 1.090165 1.786445 1.786105 17 N 2.129199 2.129653 1.509760 2.129662 2.129534 16 17 16 H 0.000000 17 N 2.129205 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 0.019204 1.012893 1.118954 2 1 0 -0.996387 1.371769 1.287439 3 1 0 0.401417 0.535256 2.021371 4 1 0 0.665487 1.842862 0.832565 5 6 0 -0.525846 0.649406 -1.257017 6 1 0 0.126648 1.480748 -1.524726 7 1 0 -0.537352 -0.089773 -2.058330 8 1 0 -1.536347 1.013146 -1.069612 9 6 0 1.401086 -0.507375 -0.243516 10 1 0 1.771360 -0.973884 0.669602 11 1 0 1.376448 -1.237857 -1.052349 12 1 0 2.038819 0.333005 -0.518284 13 6 0 -0.894453 -1.154864 0.381451 14 1 0 -0.903013 -1.879483 -0.433033 15 1 0 -0.506583 -1.617594 1.289191 16 1 0 -1.902213 -0.777687 0.556426 17 7 0 0.000254 -0.000124 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171947 4.6164205 4.6149968 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0651080335 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181267376 A.U. after 12 cycles Convg = 0.1044D-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 -0.000039552 0.000006644 -0.000009952 2 1 0.000024522 0.000005678 0.000006627 3 1 -0.000013646 0.000013524 0.000005319 4 1 0.000070612 -0.000000675 0.000026155 5 6 0.000041085 0.000025211 -0.000007453 6 1 -0.000016649 0.000017902 0.000006311 7 1 0.000029260 -0.000017866 0.000019223 8 1 -0.000022249 0.000015620 0.000022499 9 6 0.000051699 0.000009049 -0.000032490 10 1 0.000004750 -0.000016067 -0.000078140 11 1 -0.000040357 0.000014393 -0.000062111 12 1 -0.000041293 -0.000054814 -0.000054781 13 6 0.000052790 -0.000027811 -0.000061337 14 1 -0.000008660 -0.000079667 0.000133823 15 1 -0.000047335 -0.000031292 0.000118749 16 1 -0.000037098 -0.000037899 0.000069773 17 7 -0.000007878 0.000158069 -0.000102215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158069 RMS 0.000050490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000309863 RMS 0.000063134 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= 4.73D-06 DEPred=-3.54D-07 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.25D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00049 0.00304 0.00475 0.00572 0.04502 Eigenvalues --- 0.04688 0.05030 0.05244 0.05452 0.05574 Eigenvalues --- 0.05834 0.05970 0.06172 0.06319 0.06540 Eigenvalues --- 0.07148 0.14367 0.15383 0.15629 0.15947 Eigenvalues --- 0.15992 0.16001 0.16026 0.16440 0.17663 Eigenvalues --- 0.19400 0.21537 0.22775 0.24707 0.29861 Eigenvalues --- 0.30244 0.33696 0.35109 0.36409 0.36956 Eigenvalues --- 0.37169 0.37229 0.37259 0.37262 0.37328 Eigenvalues --- 0.37989 0.38280 0.40792 0.42913 0.48549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.95831788D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10143 0.30418 -0.00391 0.58115 0.01714 Iteration 1 RMS(Cart)= 0.00385230 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06024 -0.00002 -0.00008 -0.00049 -0.00056 2.05967 R2 2.06022 -0.00001 -0.00011 -0.00048 -0.00059 2.05963 R3 2.06019 0.00000 -0.00003 -0.00052 -0.00055 2.05964 R4 2.85246 -0.00001 0.00003 -0.00040 -0.00037 2.85208 R5 2.06019 0.00000 -0.00008 -0.00050 -0.00058 2.05961 R6 2.06025 -0.00003 -0.00023 -0.00056 -0.00080 2.05945 R7 2.06018 -0.00002 -0.00004 -0.00046 -0.00049 2.05969 R8 2.85277 -0.00003 -0.00023 -0.00061 -0.00084 2.85192 R9 2.06016 0.00000 -0.00003 -0.00042 -0.00045 2.05972 R10 2.06008 0.00003 0.00005 -0.00049 -0.00044 2.05964 R11 2.06010 0.00000 -0.00001 -0.00044 -0.00044 2.05965 R12 2.85278 -0.00022 -0.00026 -0.00106 -0.00132 2.85146 R13 2.06017 -0.00007 -0.00006 -0.00063 -0.00069 2.05948 R14 2.06019 -0.00004 -0.00008 -0.00044 -0.00051 2.05968 R15 2.06011 -0.00003 -0.00013 -0.00047 -0.00059 2.05952 R16 2.85303 -0.00031 -0.00062 -0.00047 -0.00109 2.85194 A1 1.92077 0.00000 -0.00012 -0.00078 -0.00090 1.91987 A2 1.92008 0.00001 0.00031 -0.00051 -0.00019 1.91988 A3 1.90051 0.00002 -0.00007 0.00146 0.00139 1.90190 A4 1.92106 -0.00003 -0.00023 -0.00142 -0.00165 1.91941 A5 1.90068 -0.00004 -0.00016 0.00048 0.00032 1.90100 A6 1.90037 0.00005 0.00027 0.00082 0.00109 1.90146 A7 1.92074 -0.00001 0.00018 -0.00111 -0.00093 1.91981 A8 1.92041 -0.00002 0.00002 -0.00055 -0.00053 1.91988 A9 1.90075 0.00003 -0.00023 0.00015 -0.00009 1.90067 A10 1.92066 0.00000 0.00021 -0.00029 -0.00008 1.92059 A11 1.90075 -0.00005 -0.00020 0.00070 0.00051 1.90126 A12 1.90015 0.00004 0.00001 0.00114 0.00115 1.90130 A13 1.92024 0.00007 0.00008 -0.00021 -0.00013 1.92011 A14 1.92015 0.00009 0.00057 -0.00010 0.00047 1.92062 A15 1.90054 -0.00007 0.00003 0.00068 0.00071 1.90125 A16 1.92066 0.00008 0.00009 -0.00095 -0.00086 1.91980 A17 1.90065 -0.00007 -0.00015 0.00023 0.00008 1.90072 A18 1.90126 -0.00011 -0.00063 0.00038 -0.00025 1.90101 A19 1.92062 0.00011 -0.00017 -0.00085 -0.00103 1.91960 A20 1.92050 0.00012 0.00049 -0.00095 -0.00046 1.92004 A21 1.90107 -0.00017 -0.00077 0.00046 -0.00031 1.90076 A22 1.91994 0.00012 0.00088 -0.00032 0.00056 1.92050 A23 1.90088 -0.00014 -0.00041 0.00079 0.00038 1.90126 A24 1.90048 -0.00005 -0.00005 0.00092 0.00087 1.90135 A25 1.91015 0.00005 0.00021 0.00060 0.00081 1.91096 A26 1.91077 0.00000 -0.00009 -0.00027 -0.00036 1.91040 A27 1.91081 -0.00002 -0.00004 -0.00017 -0.00021 1.91060 A28 1.91091 -0.00002 -0.00010 -0.00047 -0.00058 1.91033 A29 1.91019 0.00003 0.00050 0.00034 0.00084 1.91103 A30 1.91099 -0.00003 -0.00048 -0.00002 -0.00050 1.91049 D1 1.04815 0.00003 0.00021 -0.00011 0.00010 1.04824 D2 -3.14053 0.00003 0.00016 -0.00050 -0.00033 -3.14086 D3 -1.04551 -0.00002 -0.00051 -0.00079 -0.00130 -1.04681 D4 -3.14039 0.00001 -0.00008 0.00009 0.00002 -3.14037 D5 -1.04588 0.00002 -0.00013 -0.00029 -0.00042 -1.04629 D6 1.04914 -0.00004 -0.00080 -0.00059 -0.00138 1.04776 D7 -1.04547 -0.00002 -0.00029 -0.00085 -0.00114 -1.04661 D8 1.04904 -0.00002 -0.00034 -0.00123 -0.00157 1.04747 D9 -3.13913 -0.00007 -0.00101 -0.00153 -0.00254 3.14152 D10 1.04842 0.00001 -0.00185 -0.00443 -0.00628 1.04214 D11 -1.04601 -0.00001 -0.00181 -0.00417 -0.00598 -1.05199 D12 -3.14073 0.00003 -0.00146 -0.00406 -0.00553 3.13693 D13 -3.13997 -0.00001 -0.00188 -0.00528 -0.00716 3.13605 D14 1.04879 -0.00003 -0.00184 -0.00502 -0.00686 1.04193 D15 -1.04593 0.00001 -0.00149 -0.00491 -0.00640 -1.05234 D16 -1.04562 -0.00001 -0.00174 -0.00453 -0.00627 -1.05189 D17 -3.14005 -0.00003 -0.00169 -0.00427 -0.00597 3.13717 D18 1.04841 0.00001 -0.00135 -0.00416 -0.00551 1.04290 D19 1.04730 -0.00002 -0.00085 -0.00054 -0.00140 1.04590 D20 3.14134 0.00002 -0.00071 -0.00027 -0.00098 3.14037 D21 -1.04761 0.00002 -0.00045 -0.00016 -0.00061 -1.04822 D22 3.14130 -0.00002 -0.00084 -0.00026 -0.00110 3.14021 D23 -1.04784 0.00002 -0.00069 0.00001 -0.00068 -1.04852 D24 1.04639 0.00002 -0.00044 0.00013 -0.00031 1.04609 D25 -1.04695 -0.00003 -0.00119 -0.00105 -0.00224 -1.04919 D26 1.04709 0.00001 -0.00105 -0.00077 -0.00182 1.04527 D27 3.14132 0.00002 -0.00079 -0.00066 -0.00145 3.13987 D28 3.13973 0.00006 0.00267 0.00658 0.00925 -3.13420 D29 1.04610 -0.00001 0.00212 0.00575 0.00787 1.05397 D30 -1.04857 0.00002 0.00224 0.00613 0.00837 -1.04020 D31 -1.04853 0.00001 0.00176 0.00629 0.00805 -1.04048 D32 3.14102 -0.00005 0.00122 0.00545 0.00667 -3.13549 D33 1.04635 -0.00003 0.00133 0.00584 0.00717 1.05352 D34 1.04521 0.00004 0.00256 0.00691 0.00947 1.05468 D35 -1.04842 -0.00002 0.00201 0.00608 0.00809 -1.04034 D36 3.14009 0.00000 0.00212 0.00646 0.00859 -3.13451 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013561 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-9.295695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206718 -0.878121 0.000551 2 1 0 -0.159978 -1.384401 -0.892291 3 1 0 1.296568 -0.866989 0.001701 4 1 0 -0.161396 -1.383413 0.893348 5 6 0 -1.806371 0.544134 -0.000108 6 1 0 -2.159189 0.024496 0.890608 7 1 0 -2.160263 1.574879 0.005017 8 1 0 -2.160033 0.032229 -0.895008 9 6 0 0.205276 1.256455 1.231633 10 1 0 1.295186 1.250691 1.223591 11 1 0 -0.162415 2.282421 1.221199 12 1 0 -0.164516 0.736975 2.115558 13 6 0 0.206119 1.255743 -1.232516 14 1 0 -0.156565 2.283378 -1.220013 15 1 0 1.295989 1.245264 -1.226549 16 1 0 -0.167435 0.739155 -2.116467 17 7 0 -0.297199 0.544527 -0.000253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089932 0.000000 3 H 1.089908 1.785627 0.000000 4 H 1.089915 1.785640 1.785325 0.000000 5 C 2.464819 2.688093 3.408739 2.686940 0.000000 6 H 2.684107 3.026642 3.677928 2.444052 1.089899 7 H 3.408786 3.682884 4.232305 3.679143 1.089816 8 H 2.689288 2.450932 3.682496 3.032625 1.089941 9 C 2.464138 3.408604 2.685641 2.686594 2.464003 10 H 2.685597 3.679426 2.444911 3.028068 3.408272 11 H 3.408118 4.232308 3.678940 3.680466 2.686228 12 H 2.686932 3.680681 3.029168 2.447417 2.684943 13 C 2.464514 2.687033 2.686702 3.408741 2.464819 14 H 3.408346 3.682393 3.678178 4.232218 2.689794 15 H 2.683476 3.024352 2.443402 3.678026 3.408867 16 H 2.690229 2.451153 3.034739 3.682976 2.683863 17 N 1.509258 2.129630 2.128961 2.129300 1.509172 6 7 8 9 10 6 H 0.000000 7 H 1.785486 0.000000 8 H 1.785633 1.786005 0.000000 9 C 2.687883 2.683609 3.408229 0.000000 10 H 3.680644 3.678335 4.232216 1.089955 0.000000 11 H 3.032263 2.443586 3.678611 1.089914 1.785798 12 H 2.446804 3.023156 3.679982 1.089922 1.786124 13 C 3.408564 2.689442 2.685065 2.464149 2.686737 14 H 3.683445 2.453054 3.031037 2.682548 3.024107 15 H 4.232125 3.683894 3.677698 2.689319 2.450146 16 H 3.676999 3.028282 2.441752 3.408267 3.681972 17 N 2.128632 2.129004 2.129128 1.508929 2.128885 11 12 13 14 15 11 H 0.000000 12 H 1.785577 0.000000 13 C 2.685257 3.408239 0.000000 14 H 2.441219 3.676609 1.089829 0.000000 15 H 3.032179 3.682541 1.089937 1.785395 0.000000 16 H 3.677188 4.232026 1.089851 1.785601 1.785976 17 N 2.128471 2.128685 1.509182 2.128660 2.129103 16 17 16 H 0.000000 17 N 2.129103 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 -0.896063 1.185476 -0.263650 2 1 0 -1.074836 1.263120 -1.336013 3 1 0 -1.839574 1.038985 0.261924 4 1 0 -0.404329 2.088172 0.098636 5 6 0 1.312061 0.190433 -0.721265 6 1 0 1.785096 1.102831 -0.358435 7 1 0 1.953706 -0.667276 -0.520450 8 1 0 1.119374 0.270420 -1.791052 9 6 0 0.254031 -0.118488 1.482471 10 1 0 -0.698417 -0.254409 1.994690 11 1 0 0.900307 -0.977460 1.662494 12 1 0 0.739332 0.792769 1.831790 13 6 0 -0.670077 -1.257477 -0.497619 14 1 0 -0.019026 -2.107937 -0.296179 15 1 0 -1.618762 -1.382776 0.024166 16 1 0 -0.842877 -1.165811 -1.569772 17 7 0 0.000043 -0.000041 -0.000204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194738 4.6188412 4.6173972 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1201320858 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181276964 A.U. after 11 cycles Convg = 0.7155D-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 0.000060571 -0.000196369 -0.000010078 2 1 -0.000136488 0.000056147 -0.000203180 3 1 0.000188742 0.000118186 -0.000002373 4 1 -0.000176268 0.000048363 0.000166261 5 6 -0.000194215 -0.000128365 -0.000004065 6 1 0.000067940 -0.000078236 0.000181395 7 1 0.000039471 0.000262288 -0.000066184 8 1 0.000066488 -0.000068681 -0.000161875 9 6 0.000108233 0.000149975 0.000175966 10 1 0.000145645 -0.000082199 -0.000034874 11 1 -0.000115213 0.000168192 -0.000055892 12 1 -0.000061523 -0.000159890 0.000114863 13 6 0.000012794 0.000106062 -0.000035384 14 1 -0.000161384 0.000205536 0.000054016 15 1 0.000193139 -0.000055704 0.000047158 16 1 -0.000051697 -0.000194423 -0.000140071 17 7 0.000013765 -0.000150884 -0.000025683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262288 RMS 0.000126473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000247898 RMS 0.000102584 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= -9.59D-06 DEPred=-9.30D-07 R= 1.03D+01 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 8.4090D-02 9.5360D-02 Trust test= 1.03D+01 RLast= 3.18D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00171 0.00323 0.00483 0.00605 0.04659 Eigenvalues --- 0.04867 0.05036 0.05329 0.05612 0.05809 Eigenvalues --- 0.05925 0.05965 0.06170 0.06273 0.06524 Eigenvalues --- 0.07786 0.13515 0.15179 0.15600 0.15865 Eigenvalues --- 0.15985 0.16009 0.16015 0.16235 0.17535 Eigenvalues --- 0.19678 0.22151 0.22951 0.25058 0.27969 Eigenvalues --- 0.30448 0.30535 0.35390 0.36366 0.36929 Eigenvalues --- 0.37095 0.37230 0.37257 0.37279 0.37349 Eigenvalues --- 0.37370 0.38150 0.39876 0.43034 0.44862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.35211325D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08329 0.22079 0.58822 -0.02349 0.13119 Iteration 1 RMS(Cart)= 0.00265506 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000588 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 2.05967 0.00018 0.00043 0.00001 0.00045 2.06012 R2 2.05963 0.00019 0.00044 0.00005 0.00049 2.06012 R3 2.05964 0.00017 0.00046 0.00003 0.00049 2.06013 R4 2.85208 -0.00005 0.00032 0.00008 0.00040 2.85249 R5 2.05961 0.00017 0.00045 0.00005 0.00050 2.06011 R6 2.05945 0.00023 0.00057 0.00004 0.00061 2.06006 R7 2.05969 0.00014 0.00041 -0.00003 0.00039 2.06008 R8 2.85192 0.00002 0.00050 0.00000 0.00049 2.85241 R9 2.05972 0.00015 0.00038 0.00005 0.00043 2.06014 R10 2.05964 0.00020 0.00045 0.00007 0.00052 2.06016 R11 2.05965 0.00019 0.00041 0.00006 0.00047 2.06013 R12 2.85146 0.00022 0.00089 0.00002 0.00091 2.85237 R13 2.05948 0.00025 0.00058 0.00006 0.00064 2.06012 R14 2.05968 0.00019 0.00041 0.00006 0.00047 2.06015 R15 2.05952 0.00023 0.00049 0.00008 0.00057 2.06009 R16 2.85194 0.00009 0.00041 0.00006 0.00048 2.85242 A1 1.91987 0.00014 0.00080 0.00001 0.00081 1.92069 A2 1.91988 0.00016 0.00060 0.00020 0.00080 1.92069 A3 1.90190 -0.00019 -0.00133 -0.00005 -0.00138 1.90052 A4 1.91941 0.00016 0.00129 -0.00020 0.00109 1.92050 A5 1.90100 -0.00009 -0.00057 0.00001 -0.00055 1.90045 A6 1.90146 -0.00019 -0.00086 0.00003 -0.00083 1.90063 A7 1.91981 0.00014 0.00097 -0.00013 0.00083 1.92064 A8 1.91988 0.00014 0.00065 0.00008 0.00073 1.92061 A9 1.90067 -0.00013 -0.00027 -0.00001 -0.00028 1.90038 A10 1.92059 0.00010 0.00025 0.00005 0.00030 1.92089 A11 1.90126 -0.00013 -0.00070 0.00001 -0.00069 1.90057 A12 1.90130 -0.00012 -0.00094 0.00000 -0.00094 1.90037 A13 1.92011 0.00009 0.00046 0.00001 0.00047 1.92057 A14 1.92062 0.00004 0.00015 0.00003 0.00018 1.92080 A15 1.90125 -0.00008 -0.00072 0.00011 -0.00062 1.90063 A16 1.91980 0.00008 0.00085 -0.00001 0.00085 1.92064 A17 1.90072 -0.00007 -0.00033 -0.00001 -0.00034 1.90038 A18 1.90101 -0.00007 -0.00043 -0.00013 -0.00056 1.90044 A19 1.91960 0.00010 0.00091 -0.00001 0.00090 1.92050 A20 1.92004 0.00009 0.00073 -0.00002 0.00071 1.92076 A21 1.90076 -0.00009 -0.00039 -0.00008 -0.00046 1.90030 A22 1.92050 0.00004 0.00028 0.00007 0.00036 1.92086 A23 1.90126 -0.00006 -0.00073 0.00001 -0.00072 1.90054 A24 1.90135 -0.00009 -0.00085 0.00003 -0.00083 1.90052 A25 1.91096 -0.00003 -0.00040 0.00006 -0.00034 1.91062 A26 1.91040 0.00001 0.00022 0.00007 0.00030 1.91070 A27 1.91060 0.00002 0.00007 -0.00009 -0.00001 1.91058 A28 1.91033 0.00003 0.00035 -0.00004 0.00031 1.91064 A29 1.91103 -0.00003 -0.00032 0.00006 -0.00026 1.91076 A30 1.91049 0.00001 0.00008 -0.00007 0.00001 1.91050 D1 1.04824 -0.00002 -0.00088 0.00032 -0.00056 1.04769 D2 -3.14086 0.00000 -0.00056 0.00036 -0.00020 -3.14107 D3 -1.04681 0.00002 -0.00028 0.00027 -0.00002 -1.04683 D4 -3.14037 -0.00002 -0.00103 0.00032 -0.00071 -3.14108 D5 -1.04629 0.00000 -0.00071 0.00035 -0.00036 -1.04665 D6 1.04776 0.00003 -0.00044 0.00027 -0.00017 1.04759 D7 -1.04661 0.00001 -0.00031 0.00009 -0.00022 -1.04683 D8 1.04747 0.00003 0.00000 0.00013 0.00013 1.04760 D9 3.14152 0.00005 0.00028 0.00004 0.00032 -3.14135 D10 1.04214 0.00002 0.00491 0.00028 0.00518 1.04732 D11 -1.05199 0.00002 0.00467 0.00017 0.00484 -1.04715 D12 3.13693 0.00001 0.00455 0.00024 0.00480 -3.14146 D13 3.13605 0.00004 0.00550 0.00012 0.00562 -3.14151 D14 1.04193 0.00003 0.00526 0.00001 0.00528 1.04721 D15 -1.05234 0.00002 0.00515 0.00008 0.00523 -1.04711 D16 -1.05189 0.00001 0.00483 0.00019 0.00502 -1.04687 D17 3.13717 0.00000 0.00459 0.00008 0.00468 -3.14134 D18 1.04290 -0.00001 0.00448 0.00015 0.00463 1.04753 D19 1.04590 0.00000 0.00066 -0.00011 0.00056 1.04646 D20 3.14037 -0.00002 0.00052 -0.00001 0.00051 3.14088 D21 -1.04822 -0.00003 0.00039 -0.00001 0.00039 -1.04783 D22 3.14021 0.00002 0.00059 -0.00004 0.00055 3.14076 D23 -1.04852 0.00000 0.00045 0.00006 0.00051 -1.04801 D24 1.04609 -0.00001 0.00032 0.00006 0.00038 1.04647 D25 -1.04919 0.00004 0.00117 -0.00013 0.00104 -1.04815 D26 1.04527 0.00002 0.00103 -0.00004 0.00099 1.04626 D27 3.13987 0.00000 0.00090 -0.00003 0.00087 3.14074 D28 -3.13420 -0.00006 -0.00596 0.00042 -0.00554 -3.13974 D29 1.05397 -0.00001 -0.00532 0.00037 -0.00495 1.04902 D30 -1.04020 -0.00003 -0.00560 0.00042 -0.00518 -1.04538 D31 -1.04048 -0.00002 -0.00552 0.00037 -0.00516 -1.04564 D32 -3.13549 0.00003 -0.00488 0.00031 -0.00457 -3.14006 D33 1.05352 0.00000 -0.00516 0.00037 -0.00480 1.04872 D34 1.05468 -0.00006 -0.00612 0.00048 -0.00564 1.04903 D35 -1.04034 -0.00001 -0.00548 0.00042 -0.00506 -1.04539 D36 -3.13451 -0.00003 -0.00576 0.00047 -0.00528 -3.13979 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.009353 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-3.130280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206221 -0.878548 -0.000211 2 1 0 -0.161905 -1.383027 -0.893774 3 1 0 1.296333 -0.867333 0.000288 4 1 0 -0.162523 -1.383605 0.892773 5 6 0 -1.806519 0.544357 0.000016 6 1 0 -2.159267 0.028571 0.893320 7 1 0 -2.159664 1.575710 0.000067 8 1 0 -2.159289 0.028395 -0.893156 9 6 0 0.206003 1.256084 1.232424 10 1 0 1.296129 1.250122 1.223315 11 1 0 -0.162085 2.282205 1.222386 12 1 0 -0.163302 0.735261 2.116072 13 6 0 0.206126 1.256287 -1.232333 14 1 0 -0.161080 2.282692 -1.221536 15 1 0 1.296253 1.249479 -1.223497 16 1 0 -0.163850 0.736233 -2.116130 17 7 0 -0.297086 0.544543 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.090169 1.786545 0.000000 4 H 1.090173 1.786548 1.786429 0.000000 5 C 2.464910 2.686713 3.408893 2.686405 0.000000 6 H 2.686410 3.029153 3.679853 2.445654 1.090164 7 H 3.408929 3.680234 4.232301 3.680087 1.090138 8 H 2.686175 2.445743 3.679931 3.028260 1.090146 9 C 2.464963 3.408956 2.686238 2.686844 2.464879 10 H 2.686290 3.679865 2.445283 3.028769 3.408957 11 H 3.408923 4.232265 3.679687 3.680599 2.686721 12 H 2.686928 3.680533 3.029089 2.446641 2.685945 13 C 2.464882 2.686270 2.686571 3.408960 2.465009 14 H 3.408810 3.680343 3.679614 4.232262 2.687279 15 H 2.685720 3.027380 2.445105 3.679641 3.409013 16 H 2.687300 2.446512 3.030310 3.680654 2.685750 17 N 1.509472 2.128988 2.128938 2.129071 1.509433 6 7 8 9 10 6 H 0.000000 7 H 1.786488 0.000000 8 H 1.786476 1.786625 0.000000 9 C 2.686313 2.686493 3.408799 0.000000 10 H 3.679788 3.680333 4.232254 1.090181 0.000000 11 H 3.029173 2.446124 3.680217 1.090190 1.786501 12 H 2.445078 3.028084 3.679548 1.090172 1.786627 13 C 3.408925 2.686597 2.686624 2.464757 2.686699 14 H 3.680548 2.446729 3.030269 2.685255 3.027698 15 H 4.232274 3.680611 3.679802 2.687050 2.446811 16 H 3.679574 3.027588 2.445093 3.408790 3.680695 17 N 2.128851 2.128968 2.128825 1.509409 2.129021 11 12 13 14 15 11 H 0.000000 12 H 1.786537 0.000000 13 C 2.685840 3.408777 0.000000 14 H 2.443923 3.678882 1.090167 0.000000 15 H 3.029128 3.680684 1.090184 1.786435 0.000000 16 H 3.679093 4.232202 1.090154 1.786573 1.786649 17 N 2.128845 2.128880 1.509434 2.128792 2.128979 16 17 16 H 0.000000 17 N 2.128945 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 0.904691 1.092919 0.515309 2 1 0 1.499348 1.478728 -0.312945 3 1 0 0.291196 1.889032 0.937560 4 1 0 1.558074 0.677808 1.282935 5 6 0 0.836771 -1.110489 -0.587490 6 1 0 1.490224 -1.508525 0.189057 7 1 0 0.174697 -1.893991 -0.956520 8 1 0 1.432481 -0.707727 -1.406839 9 6 0 -0.830666 -0.543565 1.137003 10 1 0 -1.430194 0.265588 1.554535 11 1 0 -1.480434 -1.330882 0.754319 12 1 0 -0.164161 -0.946897 1.899611 13 6 0 -0.910788 0.561165 -1.064855 14 1 0 -1.560606 -0.234986 -1.428647 15 1 0 -1.509031 1.362704 -0.631102 16 1 0 -0.301835 0.949144 -1.881607 17 7 0 0.000028 -0.000025 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176597 4.6174916 4.6170360 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0892100143 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181280991 A.U. after 11 cycles Convg = 0.9486D-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 -0.000025152 -0.000021698 0.000054896 2 1 0.000014588 0.000004175 0.000040330 3 1 -0.000021671 0.000016846 -0.000050019 4 1 0.000012304 -0.000007620 -0.000014141 5 6 0.000100810 -0.000043317 -0.000012571 6 1 -0.000020955 0.000008972 0.000013847 7 1 -0.000085099 0.000003121 -0.000021828 8 1 -0.000026476 0.000066336 -0.000019337 9 6 -0.000073694 -0.000044240 -0.000079740 10 1 -0.000004316 0.000021386 -0.000000424 11 1 0.000007324 -0.000020816 0.000084517 12 1 0.000050313 0.000051388 0.000056482 13 6 0.000055754 0.000048895 0.000000682 14 1 -0.000025991 -0.000039239 -0.000025518 15 1 -0.000036262 -0.000049652 0.000014226 16 1 0.000001404 0.000016754 0.000014930 17 7 0.000077119 -0.000011291 -0.000056334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100810 RMS 0.000041555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115591 RMS 0.000031413 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= -4.03D-06 DEPred=-3.13D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.4142D-01 6.6378D-02 Trust test= 1.29D+00 RLast= 2.21D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 1 0 Eigenvalues --- 0.00002 0.00190 0.00461 0.00787 0.03143 Eigenvalues --- 0.04832 0.05044 0.05375 0.05604 0.05824 Eigenvalues --- 0.05904 0.05992 0.06163 0.06213 0.07133 Eigenvalues --- 0.12586 0.14269 0.14651 0.15386 0.15779 Eigenvalues --- 0.15913 0.15975 0.16264 0.16873 0.19101 Eigenvalues --- 0.20479 0.21866 0.25017 0.26290 0.29054 Eigenvalues --- 0.32011 0.34590 0.35520 0.36568 0.36895 Eigenvalues --- 0.37067 0.37227 0.37252 0.37349 0.37651 Eigenvalues --- 0.38096 0.39255 0.42656 0.50850 0.94672 Eigenvalue 1 is 2.16D-05 Eigenvector: D32 D29 D33 D30 D31 1 0.29876 0.29355 0.28978 0.28456 0.28416 D28 D35 D36 D34 D9 1 0.27894 0.25496 0.24597 0.24035 0.21637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.67565831D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.33489 0.08846 0.22932 0.38643 -0.03909 Iteration 1 RMS(Cart)= 0.00058860 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06012 -0.00004 -0.00004 0.00005 0.00000 2.06013 R2 2.06012 -0.00002 -0.00005 0.00014 0.00009 2.06021 R3 2.06013 -0.00001 -0.00005 0.00008 0.00003 2.06016 R4 2.85249 0.00000 -0.00011 0.00017 0.00006 2.85255 R5 2.06011 0.00001 -0.00005 0.00015 0.00010 2.06021 R6 2.06006 0.00003 -0.00001 0.00016 0.00015 2.06021 R7 2.06008 -0.00001 0.00000 -0.00007 -0.00008 2.06000 R8 2.85241 0.00003 -0.00007 0.00007 0.00001 2.85242 R9 2.06014 0.00000 -0.00005 0.00012 0.00007 2.06022 R10 2.06016 -0.00002 -0.00006 0.00013 0.00007 2.06023 R11 2.06013 0.00000 -0.00005 0.00016 0.00011 2.06024 R12 2.85237 0.00005 -0.00010 0.00009 -0.00001 2.85236 R13 2.06012 -0.00003 -0.00005 0.00010 0.00005 2.06017 R14 2.06015 -0.00004 -0.00004 0.00011 0.00007 2.06022 R15 2.06009 -0.00002 -0.00001 0.00017 0.00015 2.06025 R16 2.85242 -0.00002 -0.00006 0.00026 0.00020 2.85261 A1 1.92069 -0.00001 0.00002 0.00003 0.00005 1.92074 A2 1.92069 -0.00002 -0.00009 0.00049 0.00040 1.92109 A3 1.90052 0.00002 0.00010 -0.00015 -0.00004 1.90048 A4 1.92050 0.00001 0.00006 -0.00038 -0.00032 1.92018 A5 1.90045 -0.00003 -0.00002 -0.00013 -0.00015 1.90030 A6 1.90063 0.00003 -0.00007 0.00012 0.00005 1.90068 A7 1.92064 -0.00005 -0.00003 -0.00038 -0.00040 1.92024 A8 1.92061 0.00000 0.00004 0.00017 0.00021 1.92082 A9 1.90038 0.00001 -0.00004 0.00007 0.00003 1.90041 A10 1.92089 -0.00008 -0.00011 0.00005 -0.00006 1.92083 A11 1.90057 0.00010 0.00001 0.00017 0.00018 1.90075 A12 1.90037 0.00002 0.00013 -0.00008 0.00005 1.90042 A13 1.92057 -0.00004 0.00012 -0.00003 0.00009 1.92067 A14 1.92080 -0.00005 -0.00004 -0.00006 -0.00010 1.92070 A15 1.90063 -0.00002 -0.00010 0.00022 0.00013 1.90075 A16 1.92064 -0.00009 -0.00006 -0.00004 -0.00011 1.92053 A17 1.90038 0.00009 -0.00001 0.00001 0.00000 1.90038 A18 1.90044 0.00012 0.00009 -0.00010 -0.00001 1.90043 A19 1.92050 0.00004 0.00002 0.00023 0.00025 1.92075 A20 1.92076 -0.00002 -0.00020 0.00003 -0.00017 1.92059 A21 1.90030 0.00002 0.00019 -0.00020 -0.00001 1.90029 A22 1.92086 0.00001 -0.00013 0.00006 -0.00007 1.92078 A23 1.90054 -0.00005 0.00009 -0.00014 -0.00005 1.90049 A24 1.90052 0.00000 0.00003 0.00001 0.00004 1.90057 A25 1.91062 0.00001 0.00006 0.00014 0.00020 1.91082 A26 1.91070 -0.00002 -0.00006 0.00012 0.00006 1.91076 A27 1.91058 0.00000 0.00000 -0.00026 -0.00025 1.91033 A28 1.91064 0.00001 -0.00003 -0.00005 -0.00008 1.91056 A29 1.91076 -0.00001 -0.00007 0.00005 -0.00002 1.91075 A30 1.91050 0.00001 0.00009 -0.00001 0.00009 1.91058 D1 1.04769 -0.00001 -0.00102 0.00042 -0.00060 1.04709 D2 -3.14107 0.00000 -0.00105 0.00052 -0.00053 3.14159 D3 -1.04683 0.00000 -0.00097 0.00043 -0.00054 -1.04737 D4 -3.14108 -0.00003 -0.00095 0.00030 -0.00065 3.14146 D5 -1.04665 -0.00002 -0.00098 0.00040 -0.00058 -1.04723 D6 1.04759 -0.00002 -0.00090 0.00031 -0.00059 1.04700 D7 -1.04683 -0.00002 -0.00093 -0.00016 -0.00109 -1.04792 D8 1.04760 -0.00001 -0.00097 -0.00006 -0.00102 1.04657 D9 -3.14135 0.00000 -0.00089 -0.00015 -0.00104 3.14080 D10 1.04732 0.00000 0.00032 0.00043 0.00075 1.04807 D11 -1.04715 0.00000 0.00038 0.00022 0.00060 -1.04655 D12 -3.14146 -0.00001 0.00032 0.00023 0.00055 -3.14091 D13 -3.14151 0.00000 0.00027 0.00012 0.00038 -3.14113 D14 1.04721 0.00001 0.00032 -0.00009 0.00023 1.04744 D15 -1.04711 0.00000 0.00027 -0.00008 0.00019 -1.04692 D16 -1.04687 -0.00002 0.00022 0.00022 0.00044 -1.04643 D17 -3.14134 -0.00001 0.00028 0.00002 0.00029 -3.14105 D18 1.04753 -0.00003 0.00022 0.00003 0.00025 1.04778 D19 1.04646 0.00001 0.00017 0.00061 0.00077 1.04723 D20 3.14088 0.00002 0.00018 0.00083 0.00101 -3.14130 D21 -1.04783 0.00002 0.00014 0.00085 0.00099 -1.04684 D22 3.14076 0.00001 0.00025 0.00071 0.00096 -3.14147 D23 -1.04801 0.00002 0.00026 0.00093 0.00120 -1.04681 D24 1.04647 0.00001 0.00022 0.00096 0.00118 1.04764 D25 -1.04815 0.00001 0.00022 0.00061 0.00082 -1.04733 D26 1.04626 0.00002 0.00023 0.00083 0.00106 1.04732 D27 3.14074 0.00002 0.00019 0.00085 0.00104 -3.14140 D28 -3.13974 -0.00001 -0.00053 0.00116 0.00064 -3.13911 D29 1.04902 -0.00001 -0.00056 0.00111 0.00056 1.04957 D30 -1.04538 -0.00002 -0.00054 0.00115 0.00061 -1.04477 D31 -1.04564 0.00002 -0.00033 0.00124 0.00091 -1.04473 D32 -3.14006 0.00002 -0.00036 0.00119 0.00083 -3.13923 D33 1.04872 0.00001 -0.00034 0.00123 0.00089 1.04961 D34 1.04903 0.00000 -0.00042 0.00124 0.00082 1.04985 D35 -1.04539 0.00000 -0.00045 0.00119 0.00074 -1.04465 D36 -3.13979 -0.00001 -0.00043 0.00123 0.00080 -3.13899 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002169 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-1.619402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206292 -0.878588 -0.000284 2 1 0 -0.162213 -1.383120 -0.893662 3 1 0 1.296450 -0.867131 -0.000317 4 1 0 -0.161585 -1.383516 0.893148 5 6 0 -1.806567 0.544498 -0.000119 6 1 0 -2.159536 0.029292 0.893495 7 1 0 -2.159790 1.575908 -0.000373 8 1 0 -2.159335 0.028327 -0.893121 9 6 0 0.205782 1.256018 1.232548 10 1 0 1.295950 1.250932 1.223245 11 1 0 -0.163233 2.281850 1.223035 12 1 0 -0.162869 0.734581 2.116178 13 6 0 0.206331 1.256145 -1.232365 14 1 0 -0.160301 2.282783 -1.221382 15 1 0 1.296491 1.248443 -1.223795 16 1 0 -0.164239 0.736507 -2.116258 17 7 0 -0.297131 0.544494 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090171 0.000000 3 H 1.090217 1.786619 0.000000 4 H 1.090187 1.786811 1.786281 0.000000 5 C 2.465112 2.686639 3.409019 2.687216 0.000000 6 H 2.687048 3.029544 3.680531 2.447005 1.090215 7 H 3.409237 3.680235 4.232497 3.680950 1.090217 8 H 2.686232 2.445542 3.679863 3.029036 1.090106 9 C 2.465040 3.408995 2.686499 2.686502 2.464808 10 H 2.686864 3.680458 2.446078 3.028811 3.409000 11 H 3.409022 4.232306 3.680129 3.680182 2.686084 12 H 2.686635 3.680190 3.028968 2.445842 2.686371 13 C 2.464773 2.686310 2.686001 3.408956 2.465082 14 H 3.408774 3.680523 3.679006 4.232374 2.687622 15 H 2.685101 3.026867 2.443881 3.678946 3.409089 16 H 2.687596 2.446950 3.030260 3.681173 2.685546 17 N 1.509502 2.128985 2.128893 2.129146 1.509437 6 7 8 9 10 6 H 0.000000 7 H 1.786343 0.000000 8 H 1.786616 1.786619 0.000000 9 C 2.685990 2.686700 3.408735 0.000000 10 H 3.679881 3.680352 4.232347 1.090219 0.000000 11 H 3.027844 2.445674 3.679797 1.090227 1.786619 12 H 2.445213 3.029078 3.679749 1.090230 1.786645 13 C 3.409072 2.686741 2.686819 2.464913 2.686507 14 H 3.680743 2.447140 3.030918 2.685151 3.026811 15 H 4.232418 3.681015 3.679777 2.687625 2.447042 16 H 3.679671 3.027175 2.444993 3.409005 3.680906 17 N 2.128913 2.129158 2.128836 1.509404 2.129138 11 12 13 14 15 11 H 0.000000 12 H 1.786546 0.000000 13 C 2.686567 3.408970 0.000000 14 H 2.444419 3.679163 1.090195 0.000000 15 H 3.030793 3.680925 1.090221 1.786647 0.000000 16 H 3.679534 4.232437 1.090235 1.786557 1.786701 17 N 2.128870 2.128911 1.509539 2.128899 2.129063 16 17 16 H 0.000000 17 N 2.129129 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 0.982351 -0.222012 1.124416 2 1 0 1.439298 -1.204568 1.005008 3 1 0 1.747402 0.553570 1.082668 4 1 0 0.449701 -0.170055 2.074202 5 6 0 -1.066243 -1.067587 0.045045 6 1 0 -1.583936 -1.009154 1.002724 7 1 0 -1.769783 -0.898754 -0.770492 8 1 0 -0.593262 -2.043521 -0.065287 9 6 0 -0.641165 1.357908 0.152578 10 1 0 0.136315 2.121415 0.118531 11 1 0 -1.348273 1.507949 -0.663559 12 1 0 -1.161660 1.396941 1.109743 13 6 0 0.725173 -0.068378 -1.322084 14 1 0 0.008035 0.095540 -2.126677 15 1 0 1.493894 0.704407 -1.343344 16 1 0 1.182057 -1.053036 -1.423660 17 7 0 -0.000069 -0.000045 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177866 4.6168920 4.6167951 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0834676826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181279296 A.U. after 12 cycles Convg = 0.1577D-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 0.000055425 -0.000026085 0.000045642 2 1 -0.000004733 0.000015100 0.000028567 3 1 -0.000061896 0.000041579 -0.000024078 4 1 -0.000051962 0.000025361 -0.000050303 5 6 0.000063245 0.000038543 0.000040995 6 1 -0.000013322 -0.000008589 -0.000031995 7 1 -0.000018666 -0.000019194 -0.000031695 8 1 -0.000050196 -0.000017663 0.000001548 9 6 -0.000050456 0.000039126 0.000010708 10 1 -0.000027079 -0.000040246 -0.000008331 11 1 0.000054496 -0.000024181 0.000023713 12 1 0.000029844 0.000027450 -0.000010338 13 6 -0.000041979 0.000025495 -0.000004190 14 1 0.000042241 -0.000024338 -0.000035954 15 1 -0.000040244 0.000014364 0.000013335 16 1 0.000013089 0.000001868 0.000056619 17 7 0.000102193 -0.000068589 -0.000024245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102193 RMS 0.000037472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073817 RMS 0.000028286 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= 1.69D-06 DEPred=-1.62D-07 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.75D-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 --- 0.00005 0.00254 0.00745 0.01388 0.02876 Eigenvalues --- 0.04864 0.05050 0.05328 0.05550 0.05800 Eigenvalues --- 0.05903 0.06034 0.06183 0.06337 0.06925 Eigenvalues --- 0.11070 0.13760 0.15092 0.15577 0.15854 Eigenvalues --- 0.16036 0.16285 0.18387 0.19115 0.19657 Eigenvalues --- 0.20655 0.22529 0.23814 0.26798 0.29349 Eigenvalues --- 0.31877 0.33509 0.36255 0.36463 0.36690 Eigenvalues --- 0.36977 0.37223 0.37233 0.37367 0.37829 Eigenvalues --- 0.38473 0.40345 0.41364 0.48520 0.56342 Eigenvalue 1 is 5.13D-05 Eigenvector: D17 D16 D11 D18 D14 1 0.27759 0.26681 0.25774 0.25003 0.24713 D10 D13 D33 D32 D12 1 0.24696 0.23635 0.23424 0.23346 0.23018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.27337734D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39256 0.20267 0.02296 0.23125 0.15057 Iteration 1 RMS(Cart)= 0.00167293 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000275 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 2.06013 -0.00003 0.00002 0.00009 0.00011 2.06024 R2 2.06021 -0.00006 -0.00005 0.00008 0.00003 2.06024 R3 2.06016 -0.00004 -0.00001 0.00001 0.00000 2.06015 R4 2.85255 -0.00007 -0.00005 -0.00092 -0.00097 2.85158 R5 2.06021 -0.00002 -0.00006 0.00008 0.00003 2.06023 R6 2.06021 -0.00002 -0.00007 0.00021 0.00014 2.06035 R7 2.06000 0.00003 0.00007 -0.00005 0.00002 2.06002 R8 2.85242 0.00002 0.00007 -0.00052 -0.00045 2.85197 R9 2.06022 -0.00003 -0.00005 -0.00004 -0.00009 2.06012 R10 2.06023 -0.00004 -0.00008 -0.00012 -0.00020 2.06003 R11 2.06024 -0.00003 -0.00009 0.00002 -0.00007 2.06017 R12 2.85236 0.00002 0.00008 -0.00085 -0.00076 2.85160 R13 2.06017 -0.00003 -0.00004 -0.00009 -0.00013 2.06004 R14 2.06022 -0.00004 -0.00005 -0.00003 -0.00008 2.06013 R15 2.06025 -0.00005 -0.00012 -0.00001 -0.00013 2.06012 R16 2.85261 -0.00003 -0.00002 -0.00014 -0.00016 2.85246 A1 1.92074 0.00002 -0.00003 0.00015 0.00012 1.92086 A2 1.92109 0.00000 -0.00041 -0.00002 -0.00043 1.92066 A3 1.90048 0.00000 0.00004 0.00021 0.00025 1.90073 A4 1.92018 0.00006 0.00035 0.00025 0.00060 1.92078 A5 1.90030 -0.00006 0.00013 -0.00051 -0.00038 1.89993 A6 1.90068 -0.00003 -0.00007 -0.00010 -0.00017 1.90051 A7 1.92024 -0.00001 0.00030 -0.00036 -0.00006 1.92018 A8 1.92082 -0.00004 -0.00020 -0.00028 -0.00048 1.92034 A9 1.90041 0.00001 0.00006 -0.00004 0.00002 1.90043 A10 1.92083 -0.00004 0.00000 0.00006 0.00006 1.92088 A11 1.90075 0.00004 -0.00007 0.00048 0.00040 1.90115 A12 1.90042 0.00005 -0.00008 0.00016 0.00007 1.90049 A13 1.92067 -0.00001 -0.00013 0.00033 0.00020 1.92086 A14 1.92070 -0.00001 -0.00007 -0.00041 -0.00048 1.92022 A15 1.90075 -0.00006 -0.00011 -0.00015 -0.00026 1.90049 A16 1.92053 -0.00003 0.00007 -0.00001 0.00006 1.92059 A17 1.90038 0.00007 0.00005 -0.00013 -0.00008 1.90030 A18 1.90043 0.00003 0.00019 0.00038 0.00056 1.90100 A19 1.92075 -0.00003 -0.00013 0.00054 0.00041 1.92116 A20 1.92059 -0.00001 0.00009 0.00010 0.00019 1.92078 A21 1.90029 0.00007 0.00014 0.00025 0.00039 1.90068 A22 1.92078 0.00002 -0.00013 -0.00072 -0.00085 1.91993 A23 1.90049 -0.00001 0.00008 -0.00019 -0.00011 1.90038 A24 1.90057 -0.00004 -0.00004 0.00002 -0.00002 1.90055 A25 1.91082 -0.00002 -0.00023 0.00011 -0.00012 1.91070 A26 1.91076 -0.00001 -0.00005 -0.00009 -0.00014 1.91063 A27 1.91033 0.00002 0.00022 -0.00022 0.00000 1.91033 A28 1.91056 0.00003 0.00011 -0.00016 -0.00005 1.91051 A29 1.91075 -0.00001 -0.00010 -0.00011 -0.00021 1.91053 A30 1.91058 -0.00001 0.00005 0.00047 0.00052 1.91110 D1 1.04709 -0.00001 0.00052 -0.00006 0.00046 1.04755 D2 3.14159 0.00001 0.00048 -0.00024 0.00024 -3.14136 D3 -1.04737 0.00000 0.00065 0.00015 0.00079 -1.04658 D4 3.14146 -0.00002 0.00058 -0.00005 0.00053 -3.14120 D5 -1.04723 0.00000 0.00054 -0.00023 0.00031 -1.04692 D6 1.04700 0.00000 0.00071 0.00015 0.00086 1.04786 D7 -1.04792 0.00001 0.00103 -0.00010 0.00093 -1.04699 D8 1.04657 0.00003 0.00100 -0.00028 0.00071 1.04729 D9 3.14080 0.00002 0.00117 0.00010 0.00127 -3.14112 D10 1.04807 -0.00001 -0.00042 0.00423 0.00381 1.05188 D11 -1.04655 0.00000 -0.00029 0.00437 0.00408 -1.04247 D12 -3.14091 -0.00001 -0.00035 0.00396 0.00361 -3.13730 D13 -3.14113 0.00001 -0.00006 0.00405 0.00399 -3.13714 D14 1.04744 0.00002 0.00007 0.00419 0.00426 1.05170 D15 -1.04692 0.00001 0.00000 0.00378 0.00379 -1.04314 D16 -1.04643 0.00001 -0.00016 0.00450 0.00434 -1.04209 D17 -3.14105 0.00002 -0.00003 0.00464 0.00461 -3.13644 D18 1.04778 0.00001 -0.00009 0.00423 0.00414 1.05191 D19 1.04723 -0.00001 -0.00030 0.00128 0.00098 1.04821 D20 -3.14130 -0.00002 -0.00055 0.00127 0.00072 -3.14058 D21 -1.04684 -0.00002 -0.00057 0.00132 0.00075 -1.04609 D22 -3.14147 -0.00001 -0.00050 0.00152 0.00102 -3.14045 D23 -1.04681 -0.00002 -0.00074 0.00151 0.00076 -1.04605 D24 1.04764 -0.00002 -0.00077 0.00156 0.00079 1.04843 D25 -1.04733 0.00002 -0.00027 0.00165 0.00138 -1.04595 D26 1.04732 0.00000 -0.00051 0.00164 0.00112 1.04845 D27 -3.14140 0.00001 -0.00054 0.00169 0.00115 -3.14025 D28 -3.13911 -0.00001 -0.00103 0.00218 0.00115 -3.13796 D29 1.04957 0.00001 -0.00082 0.00224 0.00142 1.05100 D30 -1.04477 -0.00001 -0.00092 0.00221 0.00130 -1.04347 D31 -1.04473 -0.00001 -0.00105 0.00287 0.00181 -1.04292 D32 -3.13923 0.00001 -0.00084 0.00293 0.00208 -3.13715 D33 1.04961 -0.00001 -0.00094 0.00290 0.00196 1.05157 D34 1.04985 -0.00001 -0.00119 0.00189 0.00070 1.05055 D35 -1.04465 0.00000 -0.00098 0.00196 0.00097 -1.04368 D36 -3.13899 -0.00002 -0.00108 0.00193 0.00085 -3.13815 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.001673 0.001200 NO Predicted change in Energy=-1.445359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206232 -0.877944 -0.000528 2 1 0 -0.161704 -1.382336 -0.894293 3 1 0 1.296403 -0.866115 0.000100 4 1 0 -0.162628 -1.383224 0.892299 5 6 0 -1.806168 0.544554 -0.000176 6 1 0 -2.159212 0.032477 0.895221 7 1 0 -2.159913 1.575856 -0.004297 8 1 0 -2.158881 0.024739 -0.891096 9 6 0 0.205551 1.255386 1.232778 10 1 0 1.295668 1.250927 1.223014 11 1 0 -0.164220 2.280843 1.224091 12 1 0 -0.161928 0.733182 2.116400 13 6 0 0.206227 1.256468 -1.232190 14 1 0 -0.159176 2.283464 -1.220739 15 1 0 1.296337 1.247050 -1.224686 16 1 0 -0.165122 0.737425 -2.116021 17 7 0 -0.296971 0.544672 0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090231 0.000000 3 H 1.090235 1.786756 0.000000 4 H 1.090187 1.786592 1.786671 0.000000 5 C 2.464397 2.686375 3.408215 2.685901 0.000000 6 H 2.688225 3.032176 3.681029 2.447563 1.090229 7 H 3.408782 3.679108 4.231945 3.680922 1.090292 8 H 2.683600 2.443069 3.677884 3.024547 1.090116 9 C 2.464172 3.408355 2.685186 2.685842 2.464238 10 H 2.686265 3.679809 2.444870 3.028986 3.408305 11 H 3.408058 4.231600 3.678983 3.679059 2.685055 12 H 2.685639 3.679632 3.027079 2.444913 2.686820 13 C 2.464286 2.685672 2.685587 3.408443 2.464633 14 H 3.408363 3.680308 3.678180 4.231967 2.688153 15 H 2.683745 3.024684 2.442451 3.678117 3.408586 16 H 2.687496 2.446635 3.030736 3.680646 2.684591 17 N 1.508990 2.128764 2.128182 2.128570 1.509197 6 7 8 9 10 6 H 0.000000 7 H 1.786379 0.000000 8 H 1.786334 1.786723 0.000000 9 C 2.683571 2.688582 3.408206 0.000000 10 H 3.678078 3.681427 4.231655 1.090170 0.000000 11 H 3.023788 2.447188 3.680040 1.090123 1.786617 12 H 2.443647 3.033051 3.678960 1.090196 1.786277 13 C 3.408714 2.684837 2.688352 2.464969 2.686064 14 H 3.680268 2.446097 3.034687 2.685091 3.025662 15 H 4.232022 3.680099 3.680198 2.688682 2.447703 16 H 3.679799 3.023497 2.446106 3.408832 3.680591 17 N 2.128728 2.129298 2.128688 1.509000 2.128558 11 12 13 14 15 11 H 0.000000 12 H 1.786470 0.000000 13 C 2.686986 3.409168 0.000000 14 H 2.444837 3.679658 1.090125 0.000000 15 H 3.032897 3.681502 1.090176 1.786809 0.000000 16 H 3.679468 4.232425 1.090166 1.786562 1.786074 17 N 2.128382 2.128944 1.509456 2.129059 2.128878 16 17 16 H 0.000000 17 N 2.128992 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 0.250010 0.839658 1.228564 2 1 0 0.948653 0.313659 1.879583 3 1 0 0.673020 1.796406 0.921467 4 1 0 -0.696191 0.998231 1.746314 5 6 0 -0.586831 -1.328733 0.409398 6 1 0 -1.528988 -1.153353 0.929187 7 1 0 -0.759615 -1.929413 -0.483947 8 1 0 0.115698 -1.835936 1.070874 9 6 0 -0.966126 0.716976 -0.911087 10 1 0 -0.532957 1.674235 -1.201758 11 1 0 -1.140719 0.102065 -1.794132 12 1 0 -1.902677 0.877956 -0.376779 13 6 0 1.303045 -0.228017 -0.726914 14 1 0 1.111556 -0.831789 -1.614136 15 1 0 1.720504 0.737241 -1.014124 16 1 0 1.991771 -0.749124 -0.061658 17 7 0 -0.000091 0.000074 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6198338 4.6186905 4.6177862 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1152534185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181267062 A.U. after 11 cycles Convg = 0.1911D-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 0.000092691 -0.000128573 0.000077137 2 1 0.000020368 0.000001839 0.000035036 3 1 -0.000004347 -0.000057924 -0.000035764 4 1 -0.000017676 -0.000034560 -0.000011934 5 6 -0.000228467 0.000020072 0.000156690 6 1 0.000075099 -0.000049943 -0.000048120 7 1 0.000124643 -0.000051445 -0.000080275 8 1 -0.000020195 0.000014958 -0.000058314 9 6 0.000121184 0.000176991 0.000134048 10 1 0.000014156 0.000033156 0.000026662 11 1 0.000033568 0.000041232 0.000025490 12 1 -0.000026527 -0.000021883 -0.000051167 13 6 0.000101205 -0.000053205 0.000016990 14 1 -0.000039583 0.000024470 0.000005506 15 1 0.000003383 0.000036502 0.000019624 16 1 -0.000061783 0.000009047 0.000009468 17 7 -0.000187718 0.000039267 -0.000221077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228467 RMS 0.000081105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000265808 RMS 0.000055703 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= 1.22D-05 DEPred=-1.45D-07 R=-8.46D+01 Trust test=-8.46D+01 RLast= 1.37D-02 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 --- 0.00077 0.00338 0.00521 0.00648 0.03108 Eigenvalues --- 0.03674 0.04905 0.05227 0.05445 0.05613 Eigenvalues --- 0.05890 0.06026 0.06117 0.06434 0.06606 Eigenvalues --- 0.08435 0.11741 0.14672 0.15501 0.15896 Eigenvalues --- 0.16089 0.16237 0.17449 0.19773 0.20524 Eigenvalues --- 0.21781 0.23118 0.24336 0.27988 0.29028 Eigenvalues --- 0.34113 0.34697 0.35977 0.36508 0.37029 Eigenvalues --- 0.37129 0.37195 0.37286 0.37566 0.38781 Eigenvalues --- 0.38880 0.40961 0.43072 0.46484 0.58422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.30858058D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05774 0.30632 0.42760 0.03985 0.16849 Iteration 1 RMS(Cart)= 0.00238703 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000462 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 2.06024 -0.00003 -0.00011 0.00000 -0.00011 2.06013 R2 2.06024 -0.00001 -0.00009 0.00001 -0.00008 2.06016 R3 2.06015 0.00001 -0.00003 0.00006 0.00003 2.06019 R4 2.85158 0.00024 0.00085 -0.00019 0.00067 2.85225 R5 2.06023 -0.00004 -0.00009 0.00006 -0.00003 2.06020 R6 2.06035 -0.00009 -0.00022 0.00000 -0.00022 2.06013 R7 2.06002 0.00005 0.00003 0.00008 0.00011 2.06013 R8 2.85197 0.00005 0.00046 -0.00019 0.00028 2.85224 R9 2.06012 0.00001 0.00003 0.00010 0.00013 2.06025 R10 2.06003 0.00002 0.00011 0.00010 0.00021 2.06025 R11 2.06017 -0.00002 -0.00003 0.00006 0.00003 2.06020 R12 2.85160 0.00027 0.00076 -0.00010 0.00066 2.85226 R13 2.06004 0.00004 0.00008 0.00010 0.00017 2.06021 R14 2.06013 0.00000 0.00002 0.00005 0.00008 2.06021 R15 2.06012 0.00001 0.00001 0.00004 0.00005 2.06016 R16 2.85246 -0.00003 0.00011 -0.00046 -0.00035 2.85211 A1 1.92086 -0.00005 -0.00016 -0.00016 -0.00032 1.92054 A2 1.92066 -0.00003 0.00001 0.00008 0.00009 1.92075 A3 1.90073 -0.00001 -0.00016 -0.00017 -0.00033 1.90040 A4 1.92078 -0.00002 -0.00031 -0.00001 -0.00033 1.92046 A5 1.89993 0.00009 0.00051 0.00014 0.00065 1.90057 A6 1.90051 0.00003 0.00012 0.00013 0.00025 1.90076 A7 1.92018 0.00013 0.00029 0.00003 0.00032 1.92051 A8 1.92034 0.00002 0.00026 -0.00004 0.00022 1.92056 A9 1.90043 -0.00006 0.00004 0.00020 0.00024 1.90067 A10 1.92088 0.00002 -0.00006 -0.00029 -0.00035 1.92053 A11 1.90115 -0.00014 -0.00043 0.00008 -0.00035 1.90080 A12 1.90049 0.00003 -0.00010 0.00002 -0.00008 1.90041 A13 1.92086 -0.00006 -0.00032 -0.00039 -0.00070 1.92016 A14 1.92022 0.00002 0.00040 -0.00006 0.00034 1.92056 A15 1.90049 0.00006 0.00017 0.00009 0.00027 1.90076 A16 1.92059 0.00001 -0.00002 0.00002 0.00000 1.92060 A17 1.90030 0.00008 0.00013 0.00029 0.00042 1.90072 A18 1.90100 -0.00011 -0.00037 0.00005 -0.00032 1.90068 A19 1.92116 0.00000 -0.00056 -0.00020 -0.00076 1.92040 A20 1.92078 0.00000 -0.00014 0.00002 -0.00013 1.92065 A21 1.90068 -0.00004 -0.00021 0.00007 -0.00015 1.90053 A22 1.91993 0.00004 0.00068 0.00025 0.00093 1.92086 A23 1.90038 0.00002 0.00022 0.00001 0.00023 1.90061 A24 1.90055 -0.00003 0.00002 -0.00015 -0.00013 1.90042 A25 1.91070 -0.00003 -0.00008 -0.00010 -0.00019 1.91051 A26 1.91063 0.00000 0.00009 0.00005 0.00013 1.91076 A27 1.91033 0.00005 0.00020 0.00002 0.00022 1.91055 A28 1.91051 0.00004 0.00013 0.00021 0.00034 1.91085 A29 1.91053 -0.00001 0.00013 0.00002 0.00015 1.91068 A30 1.91110 -0.00005 -0.00046 -0.00019 -0.00065 1.91045 D1 1.04755 -0.00001 0.00005 -0.00063 -0.00059 1.04696 D2 -3.14136 0.00001 0.00021 -0.00041 -0.00020 -3.14156 D3 -1.04658 -0.00001 -0.00018 -0.00061 -0.00079 -1.04736 D4 -3.14120 -0.00003 0.00006 -0.00085 -0.00079 3.14120 D5 -1.04692 0.00000 0.00022 -0.00063 -0.00041 -1.04733 D6 1.04786 -0.00003 -0.00017 -0.00082 -0.00099 1.04687 D7 -1.04699 0.00001 0.00005 -0.00070 -0.00065 -1.04764 D8 1.04729 0.00004 0.00022 -0.00048 -0.00027 1.04702 D9 -3.14112 0.00001 -0.00017 -0.00068 -0.00085 3.14122 D10 1.05188 -0.00003 -0.00409 -0.00048 -0.00457 1.04731 D11 -1.04247 -0.00003 -0.00422 -0.00060 -0.00483 -1.04730 D12 -3.13730 0.00001 -0.00382 -0.00051 -0.00433 3.14156 D13 -3.13714 0.00001 -0.00397 -0.00028 -0.00424 -3.14138 D14 1.05170 0.00000 -0.00410 -0.00040 -0.00450 1.04720 D15 -1.04314 0.00005 -0.00370 -0.00030 -0.00400 -1.04714 D16 -1.04209 -0.00004 -0.00436 -0.00057 -0.00493 -1.04702 D17 -3.13644 -0.00004 -0.00450 -0.00069 -0.00518 3.14156 D18 1.05191 0.00000 -0.00409 -0.00059 -0.00468 1.04723 D19 1.04821 0.00000 -0.00130 -0.00022 -0.00151 1.04670 D20 -3.14058 -0.00001 -0.00127 -0.00019 -0.00145 3.14116 D21 -1.04609 -0.00003 -0.00131 -0.00015 -0.00146 -1.04756 D22 -3.14045 0.00002 -0.00150 -0.00046 -0.00196 3.14078 D23 -1.04605 0.00000 -0.00147 -0.00043 -0.00190 -1.04795 D24 1.04843 -0.00001 -0.00152 -0.00039 -0.00191 1.04652 D25 -1.04595 0.00001 -0.00166 -0.00023 -0.00189 -1.04784 D26 1.04845 0.00000 -0.00163 -0.00020 -0.00183 1.04662 D27 -3.14025 -0.00002 -0.00168 -0.00016 -0.00184 3.14109 D28 -3.13796 -0.00002 -0.00189 -0.00183 -0.00372 3.14151 D29 1.05100 0.00000 -0.00199 -0.00173 -0.00371 1.04728 D30 -1.04347 -0.00001 -0.00194 -0.00188 -0.00382 -1.04729 D31 -1.04292 -0.00002 -0.00257 -0.00202 -0.00459 -1.04751 D32 -3.13715 -0.00001 -0.00266 -0.00192 -0.00459 3.14145 D33 1.05157 -0.00002 -0.00262 -0.00207 -0.00469 1.04688 D34 1.05055 0.00002 -0.00160 -0.00180 -0.00340 1.04715 D35 -1.04368 0.00003 -0.00170 -0.00170 -0.00340 -1.04707 D36 -3.13815 0.00003 -0.00165 -0.00185 -0.00350 3.14154 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008053 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-6.448207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205962 -0.878496 -0.000277 2 1 0 -0.162812 -1.382898 -0.893620 3 1 0 1.296098 -0.867577 -0.000589 4 1 0 -0.162221 -1.383521 0.892995 5 6 0 -1.806435 0.544433 -0.000066 6 1 0 -2.159618 0.028551 0.893068 7 1 0 -2.159777 1.575758 -0.000035 8 1 0 -2.159186 0.028743 -0.893434 9 6 0 0.206168 1.255976 1.232435 10 1 0 1.296352 1.250172 1.223231 11 1 0 -0.161655 2.282243 1.222786 12 1 0 -0.162751 0.735145 2.116286 13 6 0 0.206114 1.256200 -1.232101 14 1 0 -0.162448 2.282183 -1.222445 15 1 0 1.296276 1.250922 -1.222429 16 1 0 -0.162480 0.735040 -2.115869 17 7 0 -0.297092 0.544548 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090173 0.000000 3 H 1.090190 1.786470 0.000000 4 H 1.090203 1.786614 1.786445 0.000000 5 C 2.464644 2.685990 3.408736 2.686634 0.000000 6 H 2.686404 3.028477 3.680168 2.446128 1.090211 7 H 3.408824 3.679675 4.232370 3.680362 1.090175 8 H 2.686026 2.445043 3.679612 3.028809 1.090173 9 C 2.464863 3.408799 2.686591 2.686611 2.464938 10 H 2.686475 3.680119 2.445935 3.028669 3.409077 11 H 3.409003 4.232308 3.680089 3.680570 2.687126 12 H 2.686935 3.680439 3.029540 2.446464 2.686449 13 C 2.464613 2.686171 2.686096 3.408787 2.464726 14 H 3.408711 3.679802 3.679847 4.232313 2.686388 15 H 2.686421 3.028871 2.445594 3.680017 3.408828 16 H 2.686071 2.445313 3.028240 3.679886 2.686176 17 N 1.509344 2.128791 2.128932 2.129077 1.509342 6 7 8 9 10 6 H 0.000000 7 H 1.786472 0.000000 8 H 1.786502 1.786454 0.000000 9 C 2.686761 2.686808 3.408859 0.000000 10 H 3.680366 3.680654 4.232363 1.090238 0.000000 11 H 3.029801 2.446815 3.680595 1.090235 1.786324 12 H 2.446020 3.028788 3.680105 1.090210 1.786555 13 C 3.408835 2.686549 2.686260 2.464535 2.686504 14 H 3.680074 2.445945 3.028730 2.686152 3.028939 15 H 4.232342 3.680226 3.679969 2.686023 2.445660 16 H 3.679862 3.028655 2.445411 3.408579 3.680100 17 N 2.129016 2.129081 2.128799 1.509350 2.129109 11 12 13 14 15 11 H 0.000000 12 H 1.786577 0.000000 13 C 2.685980 3.408702 0.000000 14 H 2.445231 3.679735 1.090217 0.000000 15 H 3.027914 3.679918 1.090217 1.786442 0.000000 16 H 3.679736 4.232154 1.090191 1.786577 1.786711 17 N 2.129078 2.129029 1.509270 2.128857 2.128914 16 17 16 H 0.000000 17 N 2.128751 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 0.624637 1.275615 0.510575 2 1 0 1.503706 1.503976 -0.092389 3 1 0 -0.103919 2.082544 0.429414 4 1 0 0.912324 1.135601 1.552773 5 6 0 0.998818 -1.126653 0.106147 6 1 0 1.283929 -1.248575 1.151330 7 1 0 0.538766 -2.042735 -0.264835 8 1 0 1.874888 -0.879186 -0.493635 9 6 0 -1.219554 -0.329023 0.826240 10 1 0 -1.933947 0.490356 0.743308 11 1 0 -1.663418 -1.250716 0.449306 12 1 0 -0.917628 -0.457642 1.865883 13 6 0 -0.403851 0.180100 -1.442979 14 1 0 -0.853425 -0.745954 -1.801978 15 1 0 -1.124831 0.995230 -1.508733 16 1 0 0.483204 0.417216 -2.030708 17 7 0 0.000007 -0.000050 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184052 4.6176511 4.6173588 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0960176428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181263697 A.U. after 12 cycles Convg = 0.1163D-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 0.000044296 -0.000019860 -0.000009075 2 1 0.000000786 -0.000076803 0.000011143 3 1 0.000003549 0.000004339 -0.000006996 4 1 -0.000028620 0.000025266 -0.000013026 5 6 -0.000087318 -0.000028258 -0.000022514 6 1 0.000049929 -0.000006238 -0.000002022 7 1 0.000011368 0.000011402 0.000017977 8 1 -0.000019415 0.000009328 -0.000003114 9 6 0.000019994 0.000086984 0.000101593 10 1 -0.000047726 -0.000068028 -0.000005514 11 1 -0.000046803 -0.000110608 -0.000067639 12 1 0.000034169 0.000008189 -0.000026177 13 6 0.000043889 0.000045769 -0.000103569 14 1 0.000005438 -0.000020715 0.000026215 15 1 -0.000042931 -0.000016950 -0.000024056 16 1 0.000013432 0.000045653 0.000000297 17 7 0.000045963 0.000110531 0.000126476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126476 RMS 0.000048513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000140581 RMS 0.000037509 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= 3.36D-06 DEPred=-6.45D-07 R=-5.22D+00 Trust test=-5.22D+00 RLast= 1.92D-02 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 --- 0.00144 0.00252 0.00637 0.00931 0.02978 Eigenvalues --- 0.04654 0.04926 0.05074 0.05436 0.05839 Eigenvalues --- 0.05978 0.06137 0.06158 0.06339 0.07364 Eigenvalues --- 0.10114 0.12766 0.13943 0.15314 0.15750 Eigenvalues --- 0.15959 0.16393 0.17096 0.18590 0.21164 Eigenvalues --- 0.22065 0.22482 0.26355 0.27694 0.29436 Eigenvalues --- 0.32724 0.34290 0.35376 0.36180 0.36963 Eigenvalues --- 0.37073 0.37256 0.37441 0.37614 0.38215 Eigenvalues --- 0.38494 0.39705 0.43346 0.55974 0.68378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.76515517D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32942 0.10599 0.30406 0.19849 0.06204 Iteration 1 RMS(Cart)= 0.00067816 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06013 0.00002 -0.00002 -0.00004 -0.00006 2.06006 R2 2.06016 0.00000 -0.00002 -0.00007 -0.00008 2.06008 R3 2.06019 -0.00001 -0.00006 -0.00006 -0.00012 2.06007 R4 2.85225 0.00007 0.00006 0.00007 0.00013 2.85238 R5 2.06020 -0.00002 -0.00005 -0.00008 -0.00012 2.06008 R6 2.06013 0.00001 -0.00001 -0.00004 -0.00005 2.06008 R7 2.06013 0.00001 -0.00009 0.00002 -0.00007 2.06006 R8 2.85224 0.00005 0.00004 0.00010 0.00014 2.85238 R9 2.06025 -0.00005 -0.00008 -0.00008 -0.00016 2.06009 R10 2.06025 -0.00009 -0.00008 -0.00008 -0.00016 2.06008 R11 2.06020 -0.00004 -0.00004 -0.00008 -0.00012 2.06008 R12 2.85226 -0.00005 -0.00007 0.00013 0.00006 2.85232 R13 2.06021 -0.00002 -0.00009 -0.00006 -0.00016 2.06005 R14 2.06021 -0.00004 -0.00005 -0.00006 -0.00012 2.06010 R15 2.06016 -0.00003 -0.00003 -0.00006 -0.00009 2.06007 R16 2.85211 0.00011 0.00024 0.00008 0.00033 2.85243 A1 1.92054 -0.00003 0.00009 0.00003 0.00011 1.92065 A2 1.92075 -0.00003 0.00003 -0.00020 -0.00017 1.92058 A3 1.90040 0.00011 0.00017 0.00009 0.00027 1.90067 A4 1.92046 0.00003 -0.00011 0.00021 0.00010 1.92056 A5 1.90057 -0.00001 -0.00015 -0.00001 -0.00016 1.90042 A6 1.90076 -0.00007 -0.00003 -0.00012 -0.00016 1.90060 A7 1.92051 0.00003 -0.00013 0.00016 0.00003 1.92053 A8 1.92056 0.00002 0.00003 0.00001 0.00004 1.92060 A9 1.90067 -0.00007 -0.00016 -0.00013 -0.00029 1.90038 A10 1.92053 0.00000 0.00020 -0.00006 0.00014 1.92067 A11 1.90080 -0.00002 0.00001 -0.00011 -0.00010 1.90069 A12 1.90041 0.00004 0.00006 0.00013 0.00019 1.90060 A13 1.92016 0.00010 0.00031 0.00020 0.00051 1.92066 A14 1.92056 -0.00001 0.00006 -0.00003 0.00003 1.92059 A15 1.90076 -0.00003 -0.00003 -0.00019 -0.00022 1.90054 A16 1.92060 0.00004 -0.00006 -0.00004 -0.00011 1.92049 A17 1.90072 -0.00014 -0.00022 0.00003 -0.00019 1.90053 A18 1.90068 0.00003 -0.00007 0.00004 -0.00003 1.90065 A19 1.92040 0.00001 0.00016 0.00003 0.00019 1.92059 A20 1.92065 -0.00001 -0.00002 -0.00012 -0.00015 1.92050 A21 1.90053 -0.00004 -0.00009 0.00012 0.00003 1.90057 A22 1.92086 -0.00003 -0.00015 -0.00008 -0.00023 1.92064 A23 1.90061 0.00001 -0.00004 0.00006 0.00002 1.90064 A24 1.90042 0.00005 0.00014 -0.00001 0.00013 1.90055 A25 1.91051 0.00000 0.00016 -0.00002 0.00014 1.91066 A26 1.91076 -0.00002 -0.00005 -0.00007 -0.00012 1.91064 A27 1.91055 0.00002 -0.00008 0.00009 0.00001 1.91056 A28 1.91085 -0.00001 -0.00020 -0.00001 -0.00021 1.91064 A29 1.91068 0.00000 0.00004 -0.00005 0.00000 1.91067 A30 1.91045 0.00001 0.00012 0.00005 0.00017 1.91063 D1 1.04696 -0.00001 0.00033 -0.00017 0.00015 1.04712 D2 -3.14156 -0.00003 0.00015 -0.00024 -0.00009 3.14154 D3 -1.04736 -0.00002 0.00022 -0.00016 0.00006 -1.04730 D4 3.14120 0.00003 0.00044 -0.00009 0.00036 3.14155 D5 -1.04733 0.00000 0.00027 -0.00016 0.00011 -1.04721 D6 1.04687 0.00001 0.00034 -0.00008 0.00026 1.04713 D7 -1.04764 0.00001 0.00021 0.00009 0.00029 -1.04735 D8 1.04702 -0.00002 0.00003 0.00002 0.00005 1.04707 D9 3.14122 0.00000 0.00011 0.00010 0.00020 3.14142 D10 1.04731 -0.00002 0.00040 -0.00003 0.00036 1.04768 D11 -1.04730 0.00001 0.00048 0.00007 0.00055 -1.04675 D12 3.14156 0.00001 0.00042 0.00004 0.00047 -3.14116 D13 -3.14138 -0.00004 0.00014 0.00002 0.00016 -3.14122 D14 1.04720 -0.00001 0.00023 0.00012 0.00034 1.04754 D15 -1.04714 -0.00001 0.00017 0.00009 0.00026 -1.04687 D16 -1.04702 -0.00002 0.00043 -0.00004 0.00038 -1.04663 D17 3.14156 0.00001 0.00051 0.00006 0.00057 -3.14106 D18 1.04723 0.00001 0.00045 0.00003 0.00049 1.04772 D19 1.04670 0.00001 0.00023 0.00028 0.00050 1.04720 D20 3.14116 -0.00001 0.00027 0.00020 0.00048 -3.14155 D21 -1.04756 -0.00002 0.00028 0.00017 0.00045 -1.04711 D22 3.14078 0.00002 0.00045 0.00041 0.00087 -3.14154 D23 -1.04795 0.00000 0.00050 0.00034 0.00084 -1.04711 D24 1.04652 0.00000 0.00051 0.00031 0.00082 1.04734 D25 -1.04784 0.00001 0.00021 0.00040 0.00061 -1.04723 D26 1.04662 -0.00001 0.00026 0.00033 0.00059 1.04720 D27 3.14109 -0.00001 0.00026 0.00030 0.00056 -3.14154 D28 3.14151 0.00002 0.00202 -0.00055 0.00148 -3.14020 D29 1.04728 0.00001 0.00185 -0.00055 0.00130 1.04858 D30 -1.04729 0.00002 0.00199 -0.00054 0.00145 -1.04584 D31 -1.04751 0.00001 0.00214 -0.00040 0.00174 -1.04577 D32 3.14145 0.00000 0.00197 -0.00041 0.00156 -3.14018 D33 1.04688 0.00001 0.00211 -0.00040 0.00171 1.04859 D34 1.04715 0.00002 0.00202 -0.00047 0.00156 1.04871 D35 -1.04707 0.00001 0.00185 -0.00047 0.00138 -1.04570 D36 3.14154 0.00002 0.00199 -0.00046 0.00153 -3.14012 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002518 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.629963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206178 -0.878495 -0.000192 2 1 0 -0.162267 -1.383211 -0.893452 3 1 0 1.296266 -0.867282 -0.000142 4 1 0 -0.162253 -1.383385 0.892979 5 6 0 -1.806473 0.544492 -0.000119 6 1 0 -2.159345 0.029017 0.893292 7 1 0 -2.159669 1.575839 -0.000359 8 1 0 -2.159422 0.028427 -0.893148 9 6 0 0.205941 1.255940 1.232549 10 1 0 1.296040 1.250522 1.223086 11 1 0 -0.162735 2.281811 1.223172 12 1 0 -0.162595 0.734673 2.116222 13 6 0 0.206219 1.256277 -1.232304 14 1 0 -0.161177 2.282583 -1.222008 15 1 0 1.296318 1.249589 -1.223467 16 1 0 -0.163471 0.736066 -2.116114 17 7 0 -0.297058 0.544559 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090139 0.000000 3 H 1.090146 1.786477 0.000000 4 H 1.090142 1.786431 1.786423 0.000000 5 C 2.464884 2.686540 3.408825 2.686595 0.000000 6 H 2.686557 3.029054 3.680057 2.446069 1.090145 7 H 3.408957 3.680110 4.232295 3.680317 1.090149 8 H 2.686250 2.445681 3.679882 3.028555 1.090136 9 C 2.464845 3.408896 2.686337 2.686431 2.464840 10 H 2.686433 3.680074 2.445686 3.028706 3.408856 11 H 3.408849 4.232314 3.679941 3.680040 2.686372 12 H 2.686543 3.680159 3.028784 2.445914 2.686523 13 C 2.464823 2.686541 2.686248 3.408873 2.464923 14 H 3.408841 3.680488 3.679503 4.232315 2.687187 15 H 2.685806 3.027873 2.444926 3.679583 3.408967 16 H 2.687112 2.446679 3.029668 3.680586 2.685812 17 N 1.509414 2.129022 2.128843 2.128977 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786413 0.000000 8 H 1.786440 1.786492 0.000000 9 C 2.686078 2.686728 3.408858 0.000000 10 H 3.679745 3.680295 4.232278 1.090154 0.000000 11 H 3.028259 2.446052 3.680123 1.090148 1.786500 12 H 2.445510 3.029156 3.680001 1.090145 1.786452 13 C 3.408844 2.686491 2.686801 2.464852 2.686388 14 H 3.680453 2.446607 3.030240 2.685818 3.027724 15 H 4.232266 3.680527 3.680012 2.687187 2.446553 16 H 3.679668 3.027613 2.445449 3.408852 3.680365 17 N 2.128817 2.129051 2.128971 1.509382 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786386 0.000000 13 C 2.686486 3.408918 0.000000 14 H 2.445181 3.679648 1.090132 0.000000 15 H 3.029911 3.680637 1.090156 1.786441 0.000000 16 H 3.679695 4.232336 1.090142 1.786377 1.786479 17 N 2.128902 2.128990 1.509442 2.128968 2.129037 16 17 16 H 0.000000 17 N 2.128962 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 -0.548175 0.908262 1.073712 2 1 0 -0.833699 1.857958 0.620989 3 1 0 -1.418710 0.433612 1.526805 4 1 0 0.223213 1.070333 1.826774 5 6 0 1.206981 0.645059 -0.636787 6 1 0 1.964986 0.808730 0.129410 7 1 0 1.594846 -0.017950 -1.410353 8 1 0 0.908041 1.596989 -1.075947 9 6 0 0.399841 -1.319918 0.613344 10 1 0 -0.478033 -1.777252 1.070091 11 1 0 0.794119 -1.967962 -0.169603 12 1 0 1.164018 -1.140689 1.369867 13 6 0 -1.058675 -0.233386 -1.050289 14 1 0 -0.653738 -0.890994 -1.819682 15 1 0 -1.925852 -0.697787 -0.580423 16 1 0 -1.339198 0.724904 -1.487779 17 7 0 0.000025 0.000000 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175852 4.6173913 4.6173735 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0909514511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181262865 A.U. after 11 cycles Convg = 0.5452D-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 -0.000003359 0.000106337 -0.000019834 2 1 -0.000015878 -0.000029657 -0.000028838 3 1 0.000033513 -0.000020922 0.000024667 4 1 0.000002096 -0.000062829 0.000032451 5 6 0.000010515 0.000011720 0.000030090 6 1 -0.000018707 -0.000024281 -0.000009327 7 1 0.000059643 0.000016148 -0.000025065 8 1 -0.000023972 -0.000023239 -0.000015462 9 6 -0.000010327 -0.000007577 0.000024673 10 1 0.000013360 -0.000003768 0.000019464 11 1 -0.000010789 0.000029991 -0.000016271 12 1 0.000021531 -0.000003335 0.000012910 13 6 0.000057465 0.000063849 -0.000015573 14 1 -0.000039427 0.000005553 0.000021053 15 1 -0.000039443 0.000005077 -0.000027130 16 1 -0.000000744 -0.000053704 0.000036346 17 7 -0.000035475 -0.000009361 -0.000044152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106337 RMS 0.000031797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104264 RMS 0.000027608 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= 8.32D-07 DEPred=-1.63D-07 R=-5.10D+00 Trust test=-5.10D+00 RLast= 5.29D-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 --- 0.00053 0.00188 0.00618 0.01232 0.01343 Eigenvalues --- 0.04160 0.04955 0.05177 0.05286 0.05686 Eigenvalues --- 0.05794 0.06078 0.06101 0.06426 0.07058 Eigenvalues --- 0.11259 0.12285 0.14465 0.15532 0.15834 Eigenvalues --- 0.15923 0.16367 0.17178 0.17626 0.19542 Eigenvalues --- 0.21236 0.23310 0.25540 0.27622 0.29771 Eigenvalues --- 0.33412 0.35032 0.35604 0.36327 0.36887 Eigenvalues --- 0.37096 0.37207 0.37308 0.37586 0.38027 Eigenvalues --- 0.38612 0.40303 0.55800 0.56379 1.21678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.28502950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28052 0.28224 -0.14294 -0.38434 -0.03548 Iteration 1 RMS(Cart)= 0.00239607 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06006 0.00004 -0.00003 -0.00001 -0.00004 2.06002 R2 2.06008 0.00003 -0.00005 -0.00029 -0.00034 2.05973 R3 2.06007 0.00006 -0.00001 -0.00014 -0.00016 2.05991 R4 2.85238 0.00001 0.00001 -0.00019 -0.00019 2.85219 R5 2.06008 0.00001 -0.00004 -0.00040 -0.00044 2.05964 R6 2.06008 0.00000 -0.00007 -0.00031 -0.00039 2.05970 R7 2.06006 0.00003 0.00005 0.00024 0.00029 2.06034 R8 2.85238 -0.00003 0.00000 0.00030 0.00030 2.85269 R9 2.06009 0.00001 -0.00001 -0.00037 -0.00038 2.05971 R10 2.06008 0.00003 -0.00001 -0.00052 -0.00053 2.05955 R11 2.06008 0.00001 -0.00004 -0.00049 -0.00053 2.05954 R12 2.85232 0.00005 0.00007 0.00018 0.00025 2.85257 R13 2.06005 0.00002 0.00000 -0.00029 -0.00029 2.05976 R14 2.06010 -0.00004 -0.00002 -0.00040 -0.00042 2.05967 R15 2.06007 0.00000 -0.00005 -0.00048 -0.00053 2.05954 R16 2.85243 -0.00001 -0.00017 -0.00010 -0.00027 2.85216 A1 1.92065 -0.00001 -0.00010 -0.00021 -0.00031 1.92034 A2 1.92058 -0.00003 -0.00016 -0.00162 -0.00178 1.91880 A3 1.90067 0.00000 -0.00001 0.00078 0.00077 1.90144 A4 1.92056 -0.00004 0.00009 0.00121 0.00130 1.92186 A5 1.90042 0.00003 0.00016 0.00029 0.00045 1.90086 A6 1.90060 0.00005 0.00003 -0.00044 -0.00041 1.90019 A7 1.92053 0.00004 0.00015 0.00117 0.00132 1.92186 A8 1.92060 -0.00003 -0.00006 -0.00048 -0.00054 1.92006 A9 1.90038 0.00004 0.00006 -0.00013 -0.00007 1.90031 A10 1.92067 0.00002 -0.00014 -0.00034 -0.00048 1.92020 A11 1.90069 -0.00010 -0.00005 -0.00056 -0.00061 1.90008 A12 1.90060 0.00003 0.00004 0.00033 0.00037 1.90097 A13 1.92066 0.00000 -0.00017 0.00021 0.00005 1.92071 A14 1.92059 -0.00003 -0.00001 -0.00027 -0.00028 1.92031 A15 1.90054 0.00002 -0.00002 -0.00052 -0.00054 1.90000 A16 1.92049 0.00001 -0.00001 0.00026 0.00025 1.92074 A17 1.90053 -0.00002 0.00015 -0.00061 -0.00047 1.90007 A18 1.90065 0.00002 0.00005 0.00093 0.00099 1.90164 A19 1.92059 0.00001 -0.00019 -0.00006 -0.00026 1.92033 A20 1.92050 0.00005 -0.00004 -0.00014 -0.00018 1.92032 A21 1.90057 -0.00004 0.00009 0.00052 0.00061 1.90118 A22 1.92064 0.00000 0.00010 -0.00084 -0.00074 1.91989 A23 1.90064 0.00006 0.00009 0.00071 0.00080 1.90143 A24 1.90055 -0.00009 -0.00004 -0.00016 -0.00020 1.90034 A25 1.91066 0.00002 -0.00011 -0.00037 -0.00047 1.91018 A26 1.91064 -0.00001 -0.00001 -0.00046 -0.00047 1.91017 A27 1.91056 0.00001 0.00012 0.00085 0.00096 1.91152 A28 1.91064 0.00001 0.00011 0.00008 0.00019 1.91082 A29 1.91067 -0.00004 -0.00001 -0.00064 -0.00065 1.91003 A30 1.91063 0.00002 -0.00010 0.00054 0.00045 1.91107 D1 1.04712 -0.00001 -0.00012 -0.00119 -0.00131 1.04581 D2 3.14154 0.00000 -0.00006 -0.00160 -0.00166 3.13988 D3 -1.04730 0.00002 -0.00011 -0.00070 -0.00081 -1.04811 D4 3.14155 -0.00001 -0.00015 -0.00081 -0.00096 3.14059 D5 -1.04721 0.00000 -0.00009 -0.00122 -0.00131 -1.04852 D6 1.04713 0.00002 -0.00014 -0.00032 -0.00046 1.04667 D7 -1.04735 -0.00001 0.00007 0.00057 0.00064 -1.04670 D8 1.04707 0.00000 0.00013 0.00016 0.00029 1.04737 D9 3.14142 0.00002 0.00007 0.00107 0.00114 -3.14062 D10 1.04768 0.00000 -0.00084 -0.00374 -0.00458 1.04310 D11 -1.04675 0.00000 -0.00083 -0.00300 -0.00383 -1.05058 D12 -3.14116 0.00000 -0.00077 -0.00332 -0.00409 3.13793 D13 -3.14122 0.00001 -0.00065 -0.00272 -0.00338 3.13859 D14 1.04754 0.00001 -0.00064 -0.00199 -0.00263 1.04492 D15 -1.04687 0.00001 -0.00058 -0.00231 -0.00289 -1.04976 D16 -1.04663 -0.00001 -0.00083 -0.00328 -0.00410 -1.05073 D17 -3.14106 -0.00001 -0.00081 -0.00254 -0.00335 3.13878 D18 1.04772 -0.00001 -0.00075 -0.00286 -0.00361 1.04410 D19 1.04720 -0.00001 -0.00027 0.00153 0.00126 1.04845 D20 -3.14155 0.00002 -0.00034 0.00084 0.00050 -3.14105 D21 -1.04711 -0.00002 -0.00035 0.00044 0.00009 -1.04702 D22 -3.14154 -0.00001 -0.00040 0.00111 0.00072 -3.14082 D23 -1.04711 0.00002 -0.00047 0.00043 -0.00004 -1.04714 D24 1.04734 -0.00002 -0.00047 0.00003 -0.00045 1.04689 D25 -1.04723 0.00000 -0.00028 0.00161 0.00133 -1.04590 D26 1.04720 0.00002 -0.00036 0.00093 0.00057 1.04778 D27 -3.14154 -0.00001 -0.00036 0.00053 0.00017 -3.14137 D28 -3.14020 -0.00002 -0.00117 -0.00399 -0.00516 3.13782 D29 1.04858 -0.00003 -0.00111 -0.00366 -0.00477 1.04381 D30 -1.04584 -0.00002 -0.00118 -0.00370 -0.00487 -1.05072 D31 -1.04577 0.00001 -0.00130 -0.00333 -0.00463 -1.05040 D32 -3.14018 0.00000 -0.00124 -0.00300 -0.00424 3.13877 D33 1.04859 0.00001 -0.00131 -0.00304 -0.00435 1.04424 D34 1.04871 -0.00001 -0.00115 -0.00403 -0.00518 1.04353 D35 -1.04570 -0.00001 -0.00109 -0.00370 -0.00479 -1.05049 D36 -3.14012 0.00000 -0.00116 -0.00374 -0.00489 3.13817 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009008 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-2.495286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205771 -0.878500 0.000526 2 1 0 -0.163545 -1.384490 -0.891624 3 1 0 1.295687 -0.868391 -0.000278 4 1 0 -0.163781 -1.382557 0.893604 5 6 0 -1.806203 0.544815 -0.000297 6 1 0 -2.159090 0.025785 0.890766 7 1 0 -2.158606 1.576213 0.002438 8 1 0 -2.159514 0.032042 -0.895261 9 6 0 0.206589 1.255723 1.232868 10 1 0 1.296480 1.250263 1.222604 11 1 0 -0.162009 2.281322 1.223359 12 1 0 -0.160931 0.734760 2.116796 13 6 0 0.205899 1.256564 -1.232365 14 1 0 -0.165382 2.281330 -1.224908 15 1 0 1.295784 1.254356 -1.222572 16 1 0 -0.160026 0.733441 -2.115677 17 7 0 -0.296627 0.544746 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090116 0.000000 3 H 1.089963 1.786117 0.000000 4 H 1.090060 1.785228 1.787019 0.000000 5 C 2.464521 2.686077 3.408647 2.685400 0.000000 6 H 2.683808 3.024565 3.678178 2.442273 1.089915 7 H 3.408211 3.680405 4.231813 3.678019 1.089944 8 H 2.688139 2.447543 3.681058 3.030524 1.090287 9 C 2.464462 3.408987 2.686753 2.685665 2.465242 10 H 2.686029 3.680158 2.446250 3.028589 3.408781 11 H 3.408087 4.232179 3.680062 3.678689 2.686292 12 H 2.686201 3.679921 3.028833 2.445249 2.687952 13 C 2.465465 2.688450 2.687212 3.409012 2.464373 14 H 3.409394 3.680940 3.681737 4.232276 2.684670 15 H 2.689456 3.033592 2.449502 3.682641 3.408773 16 H 2.685233 2.446212 3.026529 3.678754 2.687064 17 N 1.509315 2.129481 2.128948 2.128530 1.509576 6 7 8 9 10 6 H 0.000000 7 H 1.786884 0.000000 8 H 1.786038 1.786150 0.000000 9 C 2.688163 2.685298 3.409512 0.000000 10 H 3.681091 3.678678 4.232412 1.089953 0.000000 11 H 3.030908 2.444223 3.679380 1.089867 1.786134 12 H 2.449171 3.028078 3.682477 1.089863 1.785881 13 C 3.408178 2.686597 2.684822 2.465233 2.686313 14 H 3.679461 2.444691 3.023992 2.689033 3.031576 15 H 4.232227 3.679274 3.679711 2.686175 2.445180 16 H 3.679094 3.031666 2.445267 3.408803 3.678673 17 N 2.128737 2.128591 2.129493 1.509514 2.128488 11 12 13 14 15 11 H 0.000000 12 H 1.786081 0.000000 13 C 2.686274 3.409358 0.000000 14 H 2.448269 3.682239 1.089978 0.000000 15 H 3.026946 3.680133 1.089932 1.785970 0.000000 16 H 3.680367 4.232473 1.089862 1.785905 1.785601 17 N 2.128469 2.129616 1.509300 2.129177 2.129330 16 17 16 H 0.000000 17 N 2.128481 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 0.891002 0.745908 0.963200 2 1 0 0.333642 1.582109 1.385659 3 1 0 1.201862 0.065833 1.756221 4 1 0 1.762769 1.115283 0.423001 5 6 0 -0.439083 0.931588 -1.103261 6 1 0 0.443747 1.302314 -1.623923 7 1 0 -1.078912 0.382829 -1.794247 8 1 0 -0.990497 1.763676 -0.664745 9 6 0 0.761960 -1.160126 -0.593705 10 1 0 1.073379 -1.826164 0.210912 11 1 0 0.110648 -1.691391 -1.287506 12 1 0 1.635832 -0.777072 -1.120411 13 6 0 -1.213663 -0.517462 0.733424 14 1 0 -1.851727 -1.050876 0.028871 15 1 0 -0.887879 -1.191140 1.525872 16 1 0 -1.753994 0.327057 1.160776 17 7 0 -0.000023 -0.000273 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6190487 4.6176268 4.6155550 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0953220944 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. SCF Done: E(RB3LYP) = -214.181270821 A.U. after 11 cycles Convg = 0.6766D-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 -0.000112841 -0.000161388 -0.000147099 2 1 -0.000033832 0.000134820 -0.000126455 3 1 0.000122625 -0.000016494 0.000076201 4 1 0.000143540 0.000026913 0.000160265 5 6 0.000124476 -0.000101122 -0.000167787 6 1 -0.000065737 0.000043931 0.000200548 7 1 -0.000112797 0.000075337 0.000060830 8 1 0.000093103 0.000007520 -0.000001042 9 6 0.000049109 0.000016527 -0.000213712 10 1 0.000165699 0.000065520 -0.000025127 11 1 -0.000021700 0.000205177 -0.000001259 12 1 -0.000195428 -0.000189094 0.000054523 13 6 0.000089117 -0.000130286 0.000030525 14 1 -0.000034449 0.000148925 0.000087947 15 1 0.000160793 0.000014667 0.000134869 16 1 -0.000159450 -0.000124117 -0.000189166 17 7 -0.000212229 -0.000016838 0.000065941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213712 RMS 0.000119044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284626 RMS 0.000092410 Search for a local minimum. Step number 22 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 22 DE= -7.96D-06 DEPred=-2.50D-07 R= 3.19D+01 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4090D-02 5.6598D-02 Trust test= 3.19D+01 RLast= 1.89D-02 DXMaxT set to 5.66D-02 ITU= 1 -1 -1 -1 -1 1 1 -1 1 -1 -1 1 -1 -1 -1 -1 -1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00115 0.00294 0.00472 0.00859 0.02576 Eigenvalues --- 0.04311 0.04933 0.05165 0.05350 0.05608 Eigenvalues --- 0.05778 0.05922 0.06186 0.06382 0.06981 Eigenvalues --- 0.11861 0.12256 0.14828 0.15525 0.15604 Eigenvalues --- 0.15866 0.16615 0.17318 0.18897 0.20078 Eigenvalues --- 0.22244 0.23083 0.26005 0.27585 0.31162 Eigenvalues --- 0.33852 0.34403 0.35177 0.36517 0.37024 Eigenvalues --- 0.37080 0.37207 0.37369 0.37587 0.37933 Eigenvalues --- 0.38970 0.39991 0.44390 0.47489 0.66152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.44476584D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.10287 0.26944 0.29271 0.02322 0.31177 Iteration 1 RMS(Cart)= 0.00234530 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000456 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 2.06002 0.00005 0.00008 0.00003 0.00011 2.06013 R2 2.05973 0.00012 0.00038 0.00001 0.00039 2.06012 R3 2.05991 0.00007 0.00020 0.00003 0.00023 2.06015 R4 2.85219 0.00005 0.00016 0.00011 0.00028 2.85247 R5 2.05964 0.00016 0.00047 0.00003 0.00050 2.06015 R6 2.05970 0.00011 0.00041 0.00002 0.00042 2.06012 R7 2.06034 -0.00003 -0.00025 0.00004 -0.00021 2.06013 R8 2.85269 -0.00004 -0.00031 0.00004 -0.00027 2.85242 R9 2.05971 0.00017 0.00043 0.00000 0.00043 2.06014 R10 2.05955 0.00020 0.00057 0.00001 0.00058 2.06013 R11 2.05954 0.00020 0.00057 0.00002 0.00059 2.06013 R12 2.85257 -0.00011 -0.00025 0.00005 -0.00019 2.85238 R13 2.05976 0.00015 0.00035 0.00000 0.00035 2.06010 R14 2.05967 0.00016 0.00045 -0.00004 0.00041 2.06008 R15 2.05954 0.00026 0.00056 -0.00001 0.00055 2.06009 R16 2.85216 -0.00008 0.00020 0.00011 0.00031 2.85248 A1 1.92034 0.00008 0.00027 0.00005 0.00033 1.92067 A2 1.91880 0.00016 0.00181 -0.00006 0.00175 1.92054 A3 1.90144 -0.00023 -0.00083 0.00003 -0.00079 1.90064 A4 1.92186 -0.00009 -0.00131 -0.00002 -0.00134 1.92053 A5 1.90086 0.00004 -0.00040 -0.00002 -0.00042 1.90045 A6 1.90019 0.00003 0.00044 0.00002 0.00045 1.90065 A7 1.92186 -0.00011 -0.00130 0.00003 -0.00126 1.92060 A8 1.92006 0.00008 0.00054 0.00001 0.00055 1.92060 A9 1.90031 0.00002 0.00016 -0.00009 0.00007 1.90038 A10 1.92020 0.00002 0.00044 -0.00004 0.00040 1.92060 A11 1.90008 0.00012 0.00061 -0.00009 0.00052 1.90060 A12 1.90097 -0.00013 -0.00044 0.00017 -0.00027 1.90069 A13 1.92071 -0.00005 -0.00018 0.00020 0.00002 1.92073 A14 1.92031 0.00012 0.00027 -0.00007 0.00020 1.92051 A15 1.90000 0.00006 0.00061 -0.00017 0.00044 1.90045 A16 1.92074 0.00008 -0.00018 -0.00004 -0.00021 1.92053 A17 1.90007 0.00007 0.00042 0.00013 0.00056 1.90062 A18 1.90164 -0.00028 -0.00094 -0.00006 -0.00100 1.90064 A19 1.92033 0.00005 0.00024 0.00006 0.00029 1.92062 A20 1.92032 0.00006 0.00024 0.00009 0.00033 1.92064 A21 1.90118 -0.00008 -0.00064 -0.00010 -0.00074 1.90044 A22 1.91989 0.00012 0.00076 0.00014 0.00091 1.92080 A23 1.90143 -0.00014 -0.00078 -0.00005 -0.00083 1.90061 A24 1.90034 -0.00001 0.00015 -0.00014 0.00001 1.90035 A25 1.91018 0.00001 0.00043 0.00002 0.00045 1.91064 A26 1.91017 0.00008 0.00049 -0.00003 0.00047 1.91064 A27 1.91152 -0.00009 -0.00094 0.00005 -0.00089 1.91063 A28 1.91082 -0.00006 -0.00013 -0.00006 -0.00019 1.91063 A29 1.91003 0.00009 0.00060 0.00003 0.00063 1.91065 A30 1.91107 -0.00003 -0.00045 -0.00001 -0.00046 1.91061 D1 1.04581 0.00005 0.00113 0.00037 0.00150 1.04731 D2 3.13988 0.00003 0.00153 0.00029 0.00183 -3.14148 D3 -1.04811 -0.00002 0.00070 0.00030 0.00100 -1.04711 D4 3.14059 0.00003 0.00073 0.00045 0.00118 -3.14141 D5 -1.04852 0.00002 0.00114 0.00037 0.00151 -1.04701 D6 1.04667 -0.00004 0.00031 0.00037 0.00068 1.04735 D7 -1.04670 -0.00003 -0.00083 0.00042 -0.00042 -1.04712 D8 1.04737 -0.00005 -0.00043 0.00034 -0.00009 1.04728 D9 -3.14062 -0.00010 -0.00126 0.00034 -0.00092 -3.14154 D10 1.04310 0.00008 0.00422 0.00051 0.00473 1.04783 D11 -1.05058 0.00001 0.00343 0.00057 0.00400 -1.04657 D12 3.13793 0.00003 0.00370 0.00060 0.00430 -3.14095 D13 3.13859 0.00003 0.00311 0.00045 0.00355 -3.14105 D14 1.04492 -0.00003 0.00232 0.00050 0.00282 1.04774 D15 -1.04976 -0.00002 0.00259 0.00053 0.00312 -1.04664 D16 -1.05073 0.00005 0.00374 0.00045 0.00419 -1.04655 D17 3.13878 -0.00002 0.00295 0.00051 0.00346 -3.14095 D18 1.04410 0.00000 0.00322 0.00054 0.00376 1.04786 D19 1.04845 -0.00004 -0.00124 -0.00022 -0.00146 1.04700 D20 -3.14105 -0.00002 -0.00049 -0.00025 -0.00073 3.14140 D21 -1.04702 0.00004 -0.00011 -0.00026 -0.00036 -1.04738 D22 -3.14082 -0.00003 -0.00085 0.00001 -0.00084 3.14152 D23 -1.04714 0.00000 -0.00010 -0.00002 -0.00012 -1.04726 D24 1.04689 0.00006 0.00028 -0.00003 0.00025 1.04714 D25 -1.04590 -0.00006 -0.00137 0.00000 -0.00137 -1.04727 D26 1.04778 -0.00003 -0.00062 -0.00002 -0.00064 1.04713 D27 -3.14137 0.00003 -0.00024 -0.00003 -0.00027 3.14154 D28 3.13782 0.00004 0.00459 0.00025 0.00484 -3.14052 D29 1.04381 0.00002 0.00427 0.00018 0.00444 1.04825 D30 -1.05072 0.00006 0.00434 0.00024 0.00458 -1.04614 D31 -1.05040 -0.00003 0.00404 0.00023 0.00426 -1.04614 D32 3.13877 -0.00005 0.00372 0.00016 0.00387 -3.14055 D33 1.04424 -0.00002 0.00379 0.00022 0.00400 1.04824 D34 1.04353 0.00002 0.00459 0.00028 0.00488 1.04840 D35 -1.05049 0.00001 0.00427 0.00021 0.00448 -1.04601 D36 3.13817 0.00004 0.00434 0.00028 0.00462 -3.14040 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.008241 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-1.873538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206191 -0.878539 -0.000208 2 1 0 -0.162140 -1.383203 -0.893587 3 1 0 1.296303 -0.867378 0.000051 4 1 0 -0.162416 -1.383533 0.892880 5 6 0 -1.806469 0.544497 -0.000125 6 1 0 -2.159336 0.029156 0.893411 7 1 0 -2.159577 1.575896 -0.000557 8 1 0 -2.159544 0.028337 -0.893096 9 6 0 0.205986 1.255961 1.232537 10 1 0 1.296109 1.250290 1.223090 11 1 0 -0.162524 2.281917 1.223174 12 1 0 -0.162612 0.734705 2.116228 13 6 0 0.206196 1.256353 -1.232346 14 1 0 -0.161561 2.282558 -1.222046 15 1 0 1.296289 1.249995 -1.223330 16 1 0 -0.163364 0.735842 -2.116048 17 7 0 -0.297035 0.544569 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 H 1.090170 1.786539 0.000000 4 H 1.090182 1.786468 1.786455 0.000000 5 C 2.464920 2.686657 3.408898 2.686572 0.000000 6 H 2.686667 3.029342 3.680123 2.446095 1.090182 7 H 3.408975 3.680153 4.232339 3.680367 1.090169 8 H 2.686331 2.445828 3.680068 3.028467 1.090175 9 C 2.464904 3.408975 2.686332 2.686636 2.464876 10 H 2.686316 3.679959 2.445474 3.028755 3.408869 11 H 3.408973 4.232468 3.679982 3.680301 2.686567 12 H 2.686610 3.680289 3.028747 2.446122 2.686520 13 C 2.464939 2.686575 2.686516 3.409026 2.464940 14 H 3.408910 3.680448 3.679809 4.232392 2.686944 15 H 2.686075 3.028114 2.445389 3.679896 3.408968 16 H 2.686926 2.446377 3.029656 3.680407 2.685803 17 N 1.509461 2.129073 2.128925 2.129081 1.509434 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786507 1.786495 0.000000 9 C 2.686039 2.686777 3.408975 0.000000 10 H 3.679668 3.680367 4.232370 1.090179 0.000000 11 H 3.028354 2.446263 3.680395 1.090171 1.786579 12 H 2.445401 3.029232 3.680044 1.090175 1.786447 13 C 3.408899 2.686316 2.686976 2.464883 2.686469 14 H 3.680228 2.446115 3.030125 2.685884 3.028048 15 H 4.232302 3.680271 3.680256 2.687020 2.446419 16 H 3.679694 3.027517 2.445590 3.408807 3.680293 17 N 2.128860 2.129014 2.129086 1.509412 2.128889 11 12 13 14 15 11 H 0.000000 12 H 1.786452 0.000000 13 C 2.686506 3.408971 0.000000 14 H 2.445220 3.679664 1.090160 0.000000 15 H 3.029583 3.680565 1.090149 1.786481 0.000000 16 H 3.679776 4.232276 1.090154 1.786498 1.786585 17 N 2.129012 2.129028 1.509465 2.128918 2.129031 16 17 16 H 0.000000 17 N 2.128848 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 1.495639 0.010667 0.203465 2 1 0 1.711844 0.352254 1.215914 3 1 0 1.878478 -0.999982 0.060314 4 1 0 1.946036 0.687141 -0.523187 5 6 0 -0.544281 1.394317 0.195067 6 1 0 -0.078594 2.059792 -0.532102 7 1 0 -1.624142 1.375763 0.046660 8 1 0 -0.311906 1.725730 1.207316 9 6 0 -0.314124 -0.471567 -1.399021 10 1 0 0.082991 -1.478420 -1.529550 11 1 0 -1.395683 -0.475748 -1.535717 12 1 0 0.150063 0.208573 -2.113458 13 6 0 -0.637255 -0.933449 1.000542 14 1 0 -1.716198 -0.934727 0.844558 15 1 0 -0.237099 -1.936586 0.852171 16 1 0 -0.405592 -0.583619 2.006716 17 7 0 -0.000009 0.000003 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173457 4.6173079 4.6172175 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0870683240 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=43614093. DSYEVD returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 12308116 trying DSYEV. SCF Done: E(RB3LYP) = -214.181266165 A.U. after 11 cycles Convg = 0.2814D-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 0.000060609 -0.000084740 -0.000006562 2 1 -0.000062239 0.000064728 -0.000001116 3 1 -0.000004047 0.000062436 0.000026056 4 1 -0.000005894 0.000037463 -0.000000257 5 6 -0.000029320 0.000005856 0.000037515 6 1 -0.000021151 -0.000007149 -0.000034687 7 1 0.000039788 0.000035030 0.000016961 8 1 0.000026034 -0.000031061 -0.000015269 9 6 -0.000005978 -0.000024382 -0.000008934 10 1 0.000032148 0.000008060 0.000013049 11 1 0.000005284 0.000013551 0.000006059 12 1 -0.000006208 -0.000030929 -0.000006697 13 6 -0.000048185 -0.000006951 0.000005659 14 1 0.000025677 -0.000005473 -0.000011224 15 1 0.000019758 -0.000019484 0.000016907 16 1 0.000012894 -0.000009372 -0.000011719 17 7 -0.000039171 -0.000007581 -0.000025742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084740 RMS 0.000029425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096351 RMS 0.000027763 Search for a local minimum. Step number 23 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 22 23 DE= 4.66D-06 DEPred=-1.87D-06 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.85D-02 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= 1 1 0 Eigenvalues --- 0.00152 0.00174 0.00718 0.01001 0.02306 Eigenvalues --- 0.03756 0.04389 0.05259 0.05593 0.05670 Eigenvalues --- 0.05804 0.06091 0.06285 0.06426 0.07446 Eigenvalues --- 0.10214 0.12932 0.13172 0.14275 0.15522 Eigenvalues --- 0.15620 0.16189 0.17666 0.19637 0.20153 Eigenvalues --- 0.20641 0.26738 0.28167 0.29145 0.31786 Eigenvalues --- 0.35162 0.35640 0.36433 0.36464 0.36987 Eigenvalues --- 0.37086 0.37268 0.37466 0.38002 0.38206 Eigenvalues --- 0.40219 0.50571 0.55077 0.80935 0.89976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.87631231D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.31636 0.05597 0.37917 0.20861 0.03989 Iteration 1 RMS(Cart)= 0.00034190 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06013 -0.00001 -0.00003 0.00003 0.00000 2.06013 R2 2.06012 0.00000 -0.00003 0.00002 -0.00001 2.06011 R3 2.06015 -0.00002 -0.00003 0.00004 0.00000 2.06015 R4 2.85247 -0.00008 -0.00013 0.00013 0.00000 2.85247 R5 2.06015 -0.00001 -0.00004 0.00005 0.00001 2.06016 R6 2.06012 0.00002 -0.00003 0.00006 0.00003 2.06015 R7 2.06013 0.00002 -0.00002 0.00010 0.00008 2.06021 R8 2.85242 -0.00002 -0.00005 0.00009 0.00004 2.85245 R9 2.06014 0.00003 -0.00002 0.00004 0.00002 2.06016 R10 2.06013 0.00001 -0.00003 -0.00001 -0.00003 2.06009 R11 2.06013 0.00001 -0.00004 0.00004 0.00000 2.06014 R12 2.85238 0.00000 -0.00007 0.00007 0.00000 2.85238 R13 2.06010 -0.00001 -0.00002 0.00002 0.00000 2.06011 R14 2.06008 0.00002 0.00001 -0.00008 -0.00007 2.06001 R15 2.06009 0.00001 -0.00002 0.00004 0.00002 2.06011 R16 2.85248 -0.00002 -0.00011 0.00016 0.00005 2.85253 A1 1.92067 0.00009 -0.00005 0.00027 0.00022 1.92089 A2 1.92054 0.00005 -0.00003 0.00010 0.00007 1.92061 A3 1.90064 -0.00010 0.00001 -0.00012 -0.00012 1.90053 A4 1.92053 0.00004 0.00008 -0.00004 0.00004 1.92057 A5 1.90045 -0.00007 0.00002 -0.00008 -0.00007 1.90038 A6 1.90065 -0.00002 -0.00002 -0.00014 -0.00016 1.90049 A7 1.92060 0.00001 0.00001 0.00004 0.00005 1.92065 A8 1.92060 -0.00001 -0.00005 0.00009 0.00004 1.92064 A9 1.90038 0.00005 0.00006 -0.00005 0.00001 1.90039 A10 1.92060 0.00005 0.00000 -0.00011 -0.00011 1.92049 A11 1.90060 -0.00006 0.00007 -0.00029 -0.00022 1.90038 A12 1.90069 -0.00005 -0.00009 0.00032 0.00023 1.90092 A13 1.92073 -0.00002 -0.00014 0.00039 0.00025 1.92098 A14 1.92051 0.00000 0.00002 -0.00019 -0.00017 1.92034 A15 1.90045 0.00003 0.00008 -0.00026 -0.00018 1.90026 A16 1.92053 0.00001 0.00002 0.00009 0.00011 1.92063 A17 1.90062 0.00002 -0.00006 0.00010 0.00005 1.90067 A18 1.90064 -0.00004 0.00008 -0.00014 -0.00005 1.90059 A19 1.92062 0.00000 -0.00006 0.00007 0.00001 1.92064 A20 1.92064 -0.00001 -0.00007 0.00007 0.00000 1.92065 A21 1.90044 0.00004 0.00012 0.00001 0.00013 1.90057 A22 1.92080 0.00000 -0.00013 0.00028 0.00014 1.92094 A23 1.90061 -0.00004 0.00005 -0.00006 -0.00001 1.90060 A24 1.90035 0.00001 0.00009 -0.00038 -0.00028 1.90007 A25 1.91064 0.00002 -0.00004 0.00008 0.00004 1.91067 A26 1.91064 -0.00002 0.00000 -0.00011 -0.00011 1.91053 A27 1.91063 -0.00003 0.00000 -0.00002 -0.00002 1.91061 A28 1.91063 0.00000 0.00005 -0.00003 0.00002 1.91065 A29 1.91065 0.00000 -0.00003 0.00000 -0.00003 1.91062 A30 1.91061 0.00003 0.00002 0.00009 0.00011 1.91072 D1 1.04731 -0.00001 -0.00022 -0.00045 -0.00067 1.04664 D2 -3.14148 -0.00001 -0.00018 -0.00051 -0.00069 3.14101 D3 -1.04711 0.00000 -0.00016 -0.00048 -0.00064 -1.04775 D4 -3.14141 0.00000 -0.00026 -0.00025 -0.00051 3.14127 D5 -1.04701 0.00000 -0.00022 -0.00031 -0.00053 -1.04754 D6 1.04735 0.00001 -0.00020 -0.00028 -0.00048 1.04688 D7 -1.04712 -0.00001 -0.00017 -0.00042 -0.00059 -1.04771 D8 1.04728 -0.00001 -0.00013 -0.00048 -0.00061 1.04667 D9 -3.14154 0.00000 -0.00011 -0.00045 -0.00056 3.14109 D10 1.04783 -0.00001 -0.00027 0.00013 -0.00014 1.04769 D11 -1.04657 0.00000 -0.00028 0.00024 -0.00004 -1.04662 D12 -3.14095 -0.00003 -0.00032 0.00015 -0.00017 -3.14112 D13 -3.14105 0.00000 -0.00018 -0.00002 -0.00020 -3.14125 D14 1.04774 0.00001 -0.00019 0.00009 -0.00010 1.04764 D15 -1.04664 -0.00002 -0.00023 0.00000 -0.00023 -1.04687 D16 -1.04655 0.00000 -0.00019 -0.00014 -0.00033 -1.04687 D17 -3.14095 0.00001 -0.00020 -0.00003 -0.00023 -3.14118 D18 1.04786 -0.00002 -0.00023 -0.00012 -0.00035 1.04751 D19 1.04700 -0.00002 0.00014 0.00006 0.00020 1.04720 D20 3.14140 0.00000 0.00013 0.00007 0.00019 3.14159 D21 -1.04738 0.00001 0.00014 0.00010 0.00023 -1.04715 D22 3.14152 -0.00001 -0.00001 0.00043 0.00042 -3.14124 D23 -1.04726 0.00001 -0.00003 0.00044 0.00041 -1.04685 D24 1.04714 0.00002 -0.00002 0.00047 0.00045 1.04759 D25 -1.04727 -0.00001 0.00002 0.00052 0.00055 -1.04672 D26 1.04713 0.00001 0.00001 0.00053 0.00054 1.04767 D27 3.14154 0.00002 0.00002 0.00056 0.00058 -3.14107 D28 -3.14052 0.00002 -0.00029 -0.00009 -0.00038 -3.14090 D29 1.04825 0.00001 -0.00022 -0.00017 -0.00039 1.04786 D30 -1.04614 -0.00001 -0.00028 -0.00018 -0.00046 -1.04660 D31 -1.04614 0.00002 -0.00026 -0.00004 -0.00029 -1.04643 D32 -3.14055 0.00001 -0.00019 -0.00011 -0.00030 -3.14085 D33 1.04824 -0.00001 -0.00025 -0.00013 -0.00037 1.04787 D34 1.04840 0.00000 -0.00033 0.00004 -0.00029 1.04811 D35 -1.04601 -0.00001 -0.00026 -0.00004 -0.00030 -1.04631 D36 -3.14040 -0.00002 -0.00032 -0.00005 -0.00037 -3.14077 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-6.005553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0464 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 110.0389 -DE/DX = 0.0001 ! ! A3 A(2,1,17) 108.8989 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 110.038 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8875 -DE/DX = -0.0001 ! ! A6 A(4,1,17) 108.899 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0422 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0425 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8836 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0423 -DE/DX = 0.0001 ! ! A11 A(7,5,17) 108.8964 -DE/DX = -0.0001 ! ! A12 A(8,5,17) 108.9017 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0496 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0372 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8875 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0382 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8976 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8986 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0437 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0448 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8872 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0537 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8968 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8821 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4715 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.471 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4711 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4724 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4699 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0064 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0065 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9951 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0104 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9894 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.009 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9955 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0046 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.003 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0361 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9643 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9634 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9687 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0309 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9681 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9626 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.963 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0379 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9886 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9889 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0105 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0041 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0038 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9968 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0041 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9962 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0032 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9388 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0604 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9394 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9394 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9403 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.06 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0691 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9318 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206191 -0.878539 -0.000208 2 1 0 -0.162140 -1.383203 -0.893587 3 1 0 1.296303 -0.867378 0.000051 4 1 0 -0.162416 -1.383533 0.892880 5 6 0 -1.806469 0.544497 -0.000125 6 1 0 -2.159336 0.029156 0.893411 7 1 0 -2.159577 1.575896 -0.000557 8 1 0 -2.159544 0.028337 -0.893096 9 6 0 0.205986 1.255961 1.232537 10 1 0 1.296109 1.250290 1.223090 11 1 0 -0.162524 2.281917 1.223174 12 1 0 -0.162612 0.734705 2.116228 13 6 0 0.206196 1.256353 -1.232346 14 1 0 -0.161561 2.282558 -1.222046 15 1 0 1.296289 1.249995 -1.223330 16 1 0 -0.163364 0.735842 -2.116048 17 7 0 -0.297035 0.544569 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 H 1.090170 1.786539 0.000000 4 H 1.090182 1.786468 1.786455 0.000000 5 C 2.464920 2.686657 3.408898 2.686572 0.000000 6 H 2.686667 3.029342 3.680123 2.446095 1.090182 7 H 3.408975 3.680153 4.232339 3.680367 1.090169 8 H 2.686331 2.445828 3.680068 3.028467 1.090175 9 C 2.464904 3.408975 2.686332 2.686636 2.464876 10 H 2.686316 3.679959 2.445474 3.028755 3.408869 11 H 3.408973 4.232468 3.679982 3.680301 2.686567 12 H 2.686610 3.680289 3.028747 2.446122 2.686520 13 C 2.464939 2.686575 2.686516 3.409026 2.464940 14 H 3.408910 3.680448 3.679809 4.232392 2.686944 15 H 2.686075 3.028114 2.445389 3.679896 3.408968 16 H 2.686926 2.446377 3.029656 3.680407 2.685803 17 N 1.509461 2.129073 2.128925 2.129081 1.509434 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786507 1.786495 0.000000 9 C 2.686039 2.686777 3.408975 0.000000 10 H 3.679668 3.680367 4.232370 1.090179 0.000000 11 H 3.028354 2.446263 3.680395 1.090171 1.786579 12 H 2.445401 3.029232 3.680044 1.090175 1.786447 13 C 3.408899 2.686316 2.686976 2.464883 2.686469 14 H 3.680228 2.446115 3.030125 2.685884 3.028048 15 H 4.232302 3.680271 3.680256 2.687020 2.446419 16 H 3.679694 3.027517 2.445590 3.408807 3.680293 17 N 2.128860 2.129014 2.129086 1.509412 2.128889 11 12 13 14 15 11 H 0.000000 12 H 1.786452 0.000000 13 C 2.686506 3.408971 0.000000 14 H 2.445220 3.679664 1.090160 0.000000 15 H 3.029583 3.680565 1.090149 1.786481 0.000000 16 H 3.679776 4.232276 1.090154 1.786498 1.786585 17 N 2.129012 2.129028 1.509465 2.128918 2.129031 16 17 16 H 0.000000 17 N 2.128848 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 1.495639 0.010667 0.203465 2 1 0 1.711844 0.352254 1.215914 3 1 0 1.878478 -0.999982 0.060314 4 1 0 1.946036 0.687141 -0.523187 5 6 0 -0.544281 1.394317 0.195067 6 1 0 -0.078594 2.059792 -0.532102 7 1 0 -1.624142 1.375763 0.046660 8 1 0 -0.311906 1.725730 1.207316 9 6 0 -0.314124 -0.471567 -1.399021 10 1 0 0.082991 -1.478420 -1.529550 11 1 0 -1.395683 -0.475748 -1.535717 12 1 0 0.150063 0.208573 -2.113458 13 6 0 -0.637255 -0.933449 1.000542 14 1 0 -1.716198 -0.934727 0.844558 15 1 0 -0.237099 -1.936586 0.852171 16 1 0 -0.405592 -0.583619 2.006716 17 7 0 -0.000009 0.000003 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173457 4.6173079 4.6172175 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19644 -0.92555 -0.92555 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58033 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13301 -0.06864 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00424 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29164 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29682 0.37131 0.44845 0.44846 0.44848 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54826 0.62480 0.62481 Alpha virt. eigenvalues -- 0.62484 0.67849 0.67852 0.67853 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73120 0.73122 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77915 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03592 1.27490 1.27492 1.27493 1.30281 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58820 1.61876 1.61877 Alpha virt. eigenvalues -- 1.61878 1.63897 1.63900 1.69271 1.69272 Alpha virt. eigenvalues -- 1.69276 1.82225 1.82230 1.82231 1.83661 Alpha virt. eigenvalues -- 1.86857 1.86859 1.86861 1.90597 1.91320 Alpha virt. eigenvalues -- 1.91322 1.91325 1.92366 1.92367 2.10496 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21816 2.21817 2.21818 Alpha virt. eigenvalues -- 2.40713 2.40718 2.44138 2.44141 2.44143 Alpha virt. eigenvalues -- 2.47244 2.47841 2.47848 2.47849 2.66406 Alpha virt. eigenvalues -- 2.66409 2.66411 2.71262 2.71265 2.75272 Alpha virt. eigenvalues -- 2.75275 2.75278 2.95980 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20527 3.23324 Alpha virt. eigenvalues -- 3.23325 3.23327 3.32453 3.32454 3.96323 Alpha virt. eigenvalues -- 4.31128 4.33174 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928676 0.390116 0.390116 0.390115 -0.045903 -0.002991 2 H 0.390116 0.499895 -0.023037 -0.023041 -0.002991 -0.000388 3 H 0.390116 -0.023037 0.499935 -0.023042 0.003861 0.000010 4 H 0.390115 -0.023041 -0.023042 0.499892 -0.002985 0.003152 5 C -0.045903 -0.002991 0.003861 -0.002985 4.928745 0.390117 6 H -0.002991 -0.000388 0.000010 0.003152 0.390117 0.499915 7 H 0.003861 0.000010 -0.000192 0.000010 0.390127 -0.023037 8 H -0.002989 0.003153 0.000011 -0.000389 0.390114 -0.023035 9 C -0.045920 0.003861 -0.002990 -0.002988 -0.045948 -0.002991 10 H -0.002993 0.000011 0.003157 -0.000389 0.003863 0.000011 11 H 0.003861 -0.000192 0.000010 0.000010 -0.002986 -0.000389 12 H -0.002987 0.000010 -0.000389 0.003153 -0.002992 0.003159 13 C -0.045911 -0.002983 -0.002994 0.003861 -0.045917 0.003863 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002991 0.000010 15 H -0.002990 -0.000390 0.003158 0.000011 0.003861 -0.000192 16 H -0.002989 0.003151 -0.000388 0.000010 -0.002986 0.000011 17 N 0.240685 -0.028831 -0.028844 -0.028831 0.240694 -0.028843 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045920 -0.002993 0.003861 -0.002987 2 H 0.000010 0.003153 0.003861 0.000011 -0.000192 0.000010 3 H -0.000192 0.000011 -0.002990 0.003157 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002988 -0.000389 0.000010 0.003153 5 C 0.390127 0.390114 -0.045948 0.003863 -0.002986 -0.002992 6 H -0.023037 -0.023035 -0.002991 0.000011 -0.000389 0.003159 7 H 0.499885 -0.023040 -0.002989 0.000010 0.003154 -0.000388 8 H -0.023040 0.499880 0.003861 -0.000192 0.000010 0.000010 9 C -0.002989 0.003861 4.928813 0.390118 0.390123 0.390115 10 H 0.000010 -0.000192 0.390118 0.499884 -0.023024 -0.023041 11 H 0.003154 0.000010 0.390123 -0.023024 0.499864 -0.023043 12 H -0.000388 0.000010 0.390115 -0.023041 -0.023043 0.499895 13 C -0.002984 -0.002994 -0.045929 -0.002984 -0.002995 0.003861 14 H 0.003153 -0.000387 -0.002992 -0.000390 0.003159 0.000011 15 H 0.000011 0.000010 -0.002986 0.003150 -0.000388 0.000010 16 H -0.000391 0.003156 0.003863 0.000010 0.000011 -0.000192 17 N -0.028834 -0.028830 0.240719 -0.028844 -0.028833 -0.028832 13 14 15 16 17 1 C -0.045911 0.003862 -0.002990 -0.002989 0.240685 2 H -0.002983 0.000010 -0.000390 0.003151 -0.028831 3 H -0.002994 0.000010 0.003158 -0.000388 -0.028844 4 H 0.003861 -0.000192 0.000011 0.000010 -0.028831 5 C -0.045917 -0.002991 0.003861 -0.002986 0.240694 6 H 0.003863 0.000010 -0.000192 0.000011 -0.028843 7 H -0.002984 0.003153 0.000011 -0.000391 -0.028834 8 H -0.002994 -0.000387 0.000010 0.003156 -0.028830 9 C -0.045929 -0.002992 -0.002986 0.003863 0.240719 10 H -0.002984 -0.000390 0.003150 0.000010 -0.028844 11 H -0.002995 0.003159 -0.000388 0.000011 -0.028833 12 H 0.003861 0.000011 0.000010 -0.000192 -0.028832 13 C 4.928642 0.390121 0.390126 0.390120 0.240689 14 H 0.390121 0.499919 -0.023044 -0.023038 -0.028839 15 H 0.390126 -0.023044 0.499880 -0.023030 -0.028831 16 H 0.390120 -0.023038 -0.023030 0.499916 -0.028843 17 N 0.240689 -0.028839 -0.028831 -0.028843 6.780188 Mulliken atomic charges: 1 1 C -0.195621 2 H 0.181634 3 H 0.181606 4 H 0.181644 5 C -0.195683 6 H 0.181619 7 H 0.181635 8 H 0.181650 9 C -0.195740 10 H 0.181643 11 H 0.181648 12 H 0.181640 13 C -0.195592 14 H 0.181615 15 H 0.181634 16 H 0.181609 17 N -0.396940 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349262 5 C 0.349220 9 C 0.349191 13 C 0.349266 17 N -0.396940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1340 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8368 YY= -25.8375 ZZ= -25.8376 XY= 0.0000 XZ= 0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0002 ZZ= -0.0003 XY= 0.0000 XZ= 0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0801 YYY= 0.6682 ZZZ= -0.6444 XYY= -0.6274 XXY= 0.0035 XXZ= 0.2906 XZZ= -0.4523 YZZ= -0.6700 YYZ= 0.3526 XYZ= 0.0909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8201 YYYY= -171.6380 ZZZZ= -170.5982 XXXY= 0.2836 XXXZ= 1.8019 YYYX= -3.8387 YYYZ= -0.5749 ZZZX= 0.9547 ZZZY= 1.5258 XXYY= -59.6047 XXZZ= -60.6375 YYZZ= -57.8214 XXYZ= -0.9459 YYXZ= -2.7548 ZZXY= 3.5559 N-N= 2.130870683240D+02 E-N=-9.116347929350D+02 KE= 2.120118685373D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\25 -Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)4]+ opti misation\\1,1\C,0.2061906156,-0.8785390841,-0.0002084821\H,-0.16213963 31,-1.3832032832,-0.8935874063\H,1.2963030948,-0.8673781038,0.00005103 76\H,-0.1624155757,-1.3835328974,0.8928804764\C,-1.8064688537,0.544497 2207,-0.0001245618\H,-2.1593355918,0.0291563354,0.8934108694\H,-2.1595 773979,1.5758955796,-0.0005568178\H,-2.1595443252,0.0283373307,-0.8930 961697\C,0.2059863628,1.255960974,1.232537109\H,1.2961094273,1.2502898 649,1.2230899314\H,-0.1625240328,2.2819169537,1.2231735841\H,-0.162612 3766,0.7347049781,2.1162278723\C,0.2061957497,1.256352691,-1.232346055 4\H,-0.1615614114,2.2825584747,-1.2220462595\H,1.2962886986,1.24999508 34,-1.2233295268\H,-0.1633638749,0.7358416332,-2.1160477249\N,-0.29703 48157,0.5445688092,-0.0000278947\\Version=EM64L-G09RevC.01\State=1-A\H F=-214.1812662\RMSD=2.814e-09\RMSF=2.942e-05\Dipole=-0.0000385,0.00003 29,0.0000647\Quadrupole=-0.0000063,0.0003631,-0.0003568,-0.0000882,0.0 003319,0.0001289\PG=C01 [X(C4H12N1)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 37 minutes 46.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:57:04 2013.