Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80058/Gau-11650.inp" -scrdir="/home/scan-user-1/run/80058/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11651. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5413250.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.31159 -0.56023 0. H 0.75841 -0.56024 0. H -0.66826 -1.06462 0.87365 H -0.66826 -1.06462 -0.87365 C -2.3649 0.89173 0. H -2.72158 0.38563 0.87267 H -2.72156 1.90053 0.00196 H -2.72158 0.38902 -0.87463 C -0.31156 1.61766 1.2574 H 0.75844 1.61746 1.25751 H -0.66804 2.62653 1.2573 H -0.66841 1.11339 2.13106 C -0.31156 1.61766 -1.2574 H -0.66835 2.62642 -1.25749 H 0.75844 1.61779 -1.25732 H -0.6681 1.11317 -2.13106 N -0.8249 0.89171 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) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0002 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0001 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9999 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9999 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9999 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0001 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 -0.311589 -0.560226 0.000000 2 1 0 0.758411 -0.560238 -0.000003 3 1 0 -0.668260 -1.064623 0.873653 4 1 0 -0.668264 -1.064625 -0.873650 5 6 0 -2.364905 0.891726 0.000000 6 1 0 -2.721577 0.385634 0.872672 7 1 0 -2.721558 1.900534 0.001956 8 1 0 -2.721578 0.389022 -0.874628 9 6 0 -0.311562 1.617663 1.257405 10 1 0 0.758438 1.617463 1.257512 11 1 0 -0.668042 2.626535 1.257298 12 1 0 -0.668410 1.113388 2.131056 13 6 0 -0.311562 1.617663 -1.257405 14 1 0 -0.668352 2.626425 -1.257488 15 1 0 0.758438 1.617793 -1.257322 16 1 0 -0.668100 1.113169 -2.131056 17 7 0 -0.824905 0.891707 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 3.444314 2.732979 2.732977 0.000000 6 H 2.732078 3.710331 2.513833 3.060880 1.070000 7 H 3.444313 4.262111 3.710532 3.711452 1.070000 8 H 2.733878 3.711655 3.063606 2.515788 1.070000 9 C 2.514809 2.732978 2.732976 3.444314 2.514809 10 H 2.732878 2.514702 3.062091 3.710920 3.444314 11 H 3.444314 3.710942 3.711042 4.262112 2.733076 12 H 2.733076 3.062394 2.514915 3.711065 2.732879 13 C 2.514809 2.732976 3.444314 2.732979 2.514809 14 H 3.444314 3.711030 4.262112 3.710954 2.732901 15 H 2.733053 2.514890 3.711048 3.062360 3.444314 16 H 2.732901 3.062126 3.710937 2.514728 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 -1.113919 -1.063380 -0.002670 2 1 0 -0.675320 -2.039356 -0.001622 3 1 0 -1.722290 -0.944814 0.869526 4 1 0 -1.718104 -0.944811 -0.877771 5 6 0 -0.631254 1.404676 -0.001513 6 1 0 -1.241169 1.522549 0.869699 7 1 0 0.142697 2.143517 0.002298 8 1 0 -1.233890 1.523939 -0.877588 9 6 0 0.869572 -0.170648 1.259493 10 1 0 1.308001 -1.146701 1.260651 11 1 0 1.643658 0.568059 1.261242 12 1 0 0.261241 -0.051870 2.131689 13 6 0 0.875601 -0.170648 -1.255309 14 1 0 1.649459 0.568297 -1.253537 15 1 0 1.314330 -1.146566 -1.254175 16 1 0 0.271386 -0.052244 -2.130412 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 cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936079 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175565042 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -10.40919 -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 -0.00423 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28361 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 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 3.35690 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 4.904535 0.392622 0.392625 0.392627 -0.041125 -0.002406 2 H 0.392622 0.496426 -0.024312 -0.024315 0.003393 0.000004 3 H 0.392625 -0.024312 0.496441 -0.024319 -0.002411 0.002709 4 H 0.392627 -0.024315 -0.024319 0.496443 -0.002396 -0.000332 5 C -0.041125 0.003393 -0.002411 -0.002396 4.904627 0.392623 6 H -0.002406 0.000004 0.002709 -0.000332 0.392623 0.496427 7 H 0.003393 -0.000165 0.000004 0.000004 0.392627 -0.024313 8 H -0.002400 0.000003 -0.000329 0.002698 0.392623 -0.024315 9 C -0.041106 -0.002406 -0.002403 0.003393 -0.041135 -0.002402 10 H -0.002403 0.002703 -0.000331 0.000004 0.003393 0.000003 11 H 0.003392 0.000004 0.000004 -0.000165 -0.002411 -0.000329 12 H -0.002405 -0.000330 0.002702 0.000004 -0.002396 0.002698 13 C -0.041105 -0.002402 0.003392 -0.002405 -0.041135 0.003393 14 H 0.003392 0.000004 -0.000165 0.000004 -0.002396 0.000004 15 H -0.002405 0.002702 0.000004 -0.000330 0.003393 -0.000165 16 H -0.002404 -0.000331 0.000004 0.002703 -0.002411 0.000004 17 N 0.240172 -0.026909 -0.026904 -0.026910 0.240187 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002400 -0.041106 -0.002403 0.003392 -0.002405 2 H -0.000165 0.000003 -0.002406 0.002703 0.000004 -0.000330 3 H 0.000004 -0.000329 -0.002403 -0.000331 0.000004 0.002702 4 H 0.000004 0.002698 0.003393 0.000004 -0.000165 0.000004 5 C 0.392627 0.392623 -0.041135 0.003393 -0.002411 -0.002396 6 H -0.024313 -0.024315 -0.002402 0.000003 -0.000329 0.002698 7 H 0.496411 -0.024313 -0.002406 0.000004 0.002708 -0.000332 8 H -0.024313 0.496427 0.003393 -0.000165 0.000004 0.000004 9 C -0.002406 0.003393 4.904593 0.392620 0.392627 0.392626 10 H 0.000004 -0.000165 0.392620 0.496434 -0.024315 -0.024314 11 H 0.002708 0.000004 0.392627 -0.024315 0.496431 -0.024314 12 H -0.000332 0.000004 0.392626 -0.024314 -0.024314 0.496416 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 -0.026905 0.240180 -0.026906 -0.026904 -0.026911 13 14 15 16 17 1 C -0.041105 0.003392 -0.002405 -0.002404 0.240172 2 H -0.002402 0.000004 0.002702 -0.000331 -0.026909 3 H 0.003392 -0.000165 0.000004 0.000004 -0.026904 4 H -0.002405 0.000004 -0.000330 0.002703 -0.026910 5 C -0.041135 -0.002396 0.003393 -0.002411 0.240187 6 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 7 H -0.002401 0.002699 0.000003 -0.000329 -0.026907 8 H -0.002406 -0.000332 0.000004 0.002708 -0.026905 9 C -0.041125 -0.002404 -0.002402 0.003393 0.240180 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026906 11 H -0.002402 0.002704 -0.000331 0.000004 -0.026904 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026911 13 C 4.904586 0.392628 0.392621 0.392624 0.240176 14 H 0.392628 0.496434 -0.024318 -0.024314 -0.026909 15 H 0.392621 -0.024318 0.496435 -0.024311 -0.026906 16 H 0.392624 -0.024314 -0.024311 0.496417 -0.026906 17 N 0.240176 -0.026909 -0.026906 -0.026906 6.781680 Mulliken charges: 1 1 C -0.194999 2 H 0.183310 3 H 0.183289 4 H 0.183294 5 C -0.195048 6 H 0.183299 7 H 0.183313 8 H 0.183301 9 C -0.195034 10 H 0.183300 11 H 0.183293 12 H 0.183317 13 C -0.195026 14 H 0.183295 15 H 0.183299 16 H 0.183311 17 N -0.419513 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354895 5 C 0.354865 9 C 0.354875 13 C 0.354878 17 N -0.419513 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4231 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= -0.2082 YYY= 1.0646 ZZZ= 0.0093 XYY= -1.6756 XXY= -0.6960 XXZ= -0.0061 XZZ= 1.8838 YZZ= -0.3682 YYZ= -0.0031 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8722 YYYY= -172.5909 ZZZZ= -173.2879 XXXY= 3.5655 XXXZ= -0.0510 YYYX= -1.6783 YYYZ= -0.0013 ZZZX= 0.0253 ZZZY= -0.0203 XXYY= -55.4903 XXZZ= -54.7932 YYZZ= -64.0724 XXYZ= 0.0216 YYXZ= 0.0258 ZZXY= -1.8870 N-N= 2.108242936079D+02 E-N=-9.072955623935D+02 KE= 2.121355597826D+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 -0.007626583 0.021422566 -0.000002361 2 1 0.014447043 0.003229929 -0.000001751 3 1 -0.006321760 -0.004073460 0.012737122 4 1 -0.006326617 -0.004074112 -0.012736826 5 6 0.022796611 -0.000058840 0.000003219 6 1 -0.001773158 -0.007330312 0.012717936 7 1 -0.001757284 0.014719585 0.000017791 8 1 -0.001771291 -0.007297090 -0.012739763 9 6 -0.007565848 -0.010722566 -0.018612695 10 1 0.014441329 -0.001625157 -0.002800042 11 1 -0.006364614 0.013054488 -0.002794343 12 1 -0.006353106 -0.008979050 0.009940107 13 6 -0.007564911 -0.010715220 0.018614507 14 1 -0.006371890 0.013051635 0.002793551 15 1 0.014441246 -0.001617830 0.002805029 16 1 -0.006346292 -0.008983086 -0.009937161 17 7 0.000017124 -0.000001480 -0.000004319 ------------------------------------------------------------------- Cartesian Forces: Max 0.022796611 RMS 0.009602791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017503630 RMS 0.006971571 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=-1.21280591D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884789 RMS(Int)= 0.00033767 Iteration 2 RMS(Cart)= 0.00045085 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01445 0.00000 0.03758 0.03758 2.05959 R2 2.02201 0.01443 0.00000 0.03753 0.03753 2.05953 R3 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R4 2.91018 -0.01750 0.00000 -0.05887 -0.05887 2.85131 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 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 0.03754 0.03754 2.05954 R11 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R12 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R13 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R14 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R15 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00327 0.00000 0.01898 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01898 0.01877 1.92940 A3 1.91063 -0.00326 0.00000 -0.01899 -0.01918 1.89145 A4 1.91063 0.00332 0.00000 0.01935 0.01915 1.92978 A5 1.91063 -0.00330 0.00000 -0.01915 -0.01934 1.89129 A6 1.91063 -0.00330 0.00000 -0.01917 -0.01937 1.89126 A7 1.91063 0.00326 0.00000 0.01888 0.01867 1.92931 A8 1.91063 0.00327 0.00000 0.01920 0.01900 1.92963 A9 1.91063 -0.00325 0.00000 -0.01881 -0.01901 1.89163 A10 1.91063 0.00326 0.00000 0.01887 0.01866 1.92929 A11 1.91063 -0.00330 0.00000 -0.01928 -0.01948 1.89115 A12 1.91063 -0.00325 0.00000 -0.01885 -0.01904 1.89159 A13 1.91063 0.00329 0.00000 0.01919 0.01899 1.92962 A14 1.91063 0.00327 0.00000 0.01902 0.01882 1.92945 A15 1.91063 -0.00326 0.00000 -0.01892 -0.01911 1.89152 A16 1.91063 0.00327 0.00000 0.01890 0.01870 1.92933 A17 1.91063 -0.00328 0.00000 -0.01908 -0.01927 1.89136 A18 1.91063 -0.00328 0.00000 -0.01912 -0.01932 1.89131 A19 1.91063 0.00329 0.00000 0.01919 0.01899 1.92962 A20 1.91063 0.00327 0.00000 0.01891 0.01871 1.92934 A21 1.91063 -0.00329 0.00000 -0.01911 -0.01931 1.89132 A22 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A23 1.91063 -0.00326 0.00000 -0.01891 -0.01911 1.89153 A24 1.91063 -0.00328 0.00000 -0.01912 -0.01932 1.89132 A25 1.91063 0.00003 0.00000 0.00021 0.00021 1.91084 A26 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A27 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 -0.00002 0.00000 -0.00020 -0.00020 1.91043 A29 1.91063 -0.00002 0.00000 -0.00022 -0.00022 1.91042 A30 1.91063 0.00004 0.00000 0.00025 0.00025 1.91088 D1 3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14149 D2 -1.04720 -0.00002 0.00000 -0.00023 -0.00023 -1.04743 D3 1.04720 0.00001 0.00000 0.00005 0.00005 1.04724 D4 -1.04720 -0.00001 0.00000 -0.00021 -0.00021 -1.04741 D5 1.04720 -0.00002 0.00000 -0.00034 -0.00034 1.04685 D6 3.14159 0.00001 0.00000 -0.00006 -0.00006 3.14153 D7 1.04720 0.00001 0.00000 0.00003 0.00003 1.04722 D8 3.14159 -0.00001 0.00000 -0.00011 -0.00011 3.14148 D9 -1.04720 0.00002 0.00000 0.00018 0.00018 -1.04702 D10 1.04526 0.00002 0.00000 0.00062 0.00062 1.04588 D11 -1.04914 0.00003 0.00000 0.00065 0.00064 -1.04849 D12 3.13965 0.00001 0.00000 0.00060 0.00059 3.14025 D13 3.13965 0.00001 0.00000 0.00042 0.00042 3.14007 D14 1.04526 0.00002 0.00000 0.00044 0.00044 1.04570 D15 -1.04914 0.00000 0.00000 0.00039 0.00039 -1.04875 D16 -1.04914 -0.00001 0.00000 0.00017 0.00018 -1.04896 D17 3.13965 0.00000 0.00000 0.00020 0.00020 3.13985 D18 1.04526 -0.00002 0.00000 0.00015 0.00015 1.04541 D19 1.04698 0.00000 0.00000 0.00041 0.00041 1.04739 D20 3.14138 0.00002 0.00000 0.00052 0.00052 -3.14128 D21 -1.04741 -0.00001 0.00000 0.00029 0.00029 -1.04712 D22 3.14138 0.00001 0.00000 0.00064 0.00064 -3.14116 D23 -1.04741 0.00003 0.00000 0.00076 0.00076 -1.04665 D24 1.04699 0.00001 0.00000 0.00052 0.00052 1.04751 D25 -1.04741 -0.00001 0.00000 0.00040 0.00040 -1.04701 D26 1.04698 0.00002 0.00000 0.00052 0.00052 1.04750 D27 3.14138 -0.00001 0.00000 0.00028 0.00028 -3.14152 D28 3.14143 -0.00001 0.00000 -0.00074 -0.00074 3.14069 D29 1.04703 -0.00003 0.00000 -0.00085 -0.00085 1.04618 D30 -1.04736 -0.00001 0.00000 -0.00062 -0.00062 -1.04798 D31 -1.04736 0.00000 0.00000 -0.00052 -0.00052 -1.04788 D32 3.14143 -0.00002 0.00000 -0.00063 -0.00063 3.14080 D33 1.04703 0.00000 0.00000 -0.00040 -0.00040 1.04663 D34 1.04703 0.00000 0.00000 -0.00049 -0.00049 1.04654 D35 -1.04736 -0.00002 0.00000 -0.00060 -0.00060 -1.04796 D36 3.14143 0.00000 0.00000 -0.00037 -0.00038 3.14105 Item Value Threshold Converged? Maximum Force 0.017504 0.000450 NO RMS Force 0.006972 0.000300 NO Maximum Displacement 0.094894 0.001800 NO RMS Displacement 0.039218 0.001200 NO Predicted change in Energy=-6.303466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321832 -0.530930 -0.000039 2 1 0 0.767856 -0.510023 -0.000135 3 1 0 -0.694815 -1.026996 0.895837 4 1 0 -0.694974 -1.026975 -0.895864 5 6 0 -2.333644 0.891937 -0.000009 6 1 0 -2.677452 0.373672 0.894979 7 1 0 -2.676648 1.926464 0.001596 8 1 0 -2.677405 0.376482 -0.896639 9 6 0 -0.321977 1.602785 1.232111 10 1 0 0.767705 1.592536 1.214111 11 1 0 -0.695445 2.626504 1.214194 12 1 0 -0.695095 1.074862 2.109602 13 6 0 -0.321984 1.602861 -1.232060 14 1 0 -0.695874 2.626430 -1.214287 15 1 0 0.767697 1.593056 -1.213815 16 1 0 -0.694707 1.074719 -2.109583 17 7 0 -0.824782 0.891624 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089889 0.000000 3 H 1.089858 1.791489 0.000000 4 H 1.089861 1.791491 1.791701 0.000000 5 C 2.464130 3.403644 2.677799 2.677690 0.000000 6 H 2.677369 3.667737 2.427493 3.016480 1.089865 7 H 3.403519 4.219132 3.667458 3.668142 1.089908 8 H 2.678808 3.668710 3.018839 2.428936 1.089867 9 C 2.463926 2.677708 2.677281 3.403387 2.463784 10 H 2.677752 2.427992 3.016986 3.667868 3.403423 11 H 3.403431 3.667922 3.667345 4.219035 2.677071 12 H 2.677401 3.017131 2.427145 3.667498 2.677455 13 C 2.463928 2.677624 3.403395 2.677348 2.463765 14 H 3.403414 3.667970 4.219022 3.667256 2.676794 15 H 2.677992 2.428159 3.668002 3.017459 3.403411 16 H 2.677185 3.016665 3.667391 2.426980 2.677653 17 N 1.508846 2.121582 2.121442 2.121425 1.508862 6 7 8 9 10 6 H 0.000000 7 H 1.791450 0.000000 8 H 1.791620 1.791443 0.000000 9 C 2.678178 2.676455 3.403445 0.000000 10 H 3.668321 3.666778 4.219340 1.089878 0.000000 11 H 3.017532 2.426028 3.666931 1.089863 1.791619 12 H 2.428315 3.015869 3.668075 1.089914 1.791556 13 C 3.403444 2.677885 2.676662 2.464171 2.677925 14 H 3.667502 2.427300 3.014901 2.678154 3.017965 15 H 4.219355 3.667682 3.667339 2.677692 2.427925 16 H 3.667443 3.018383 2.426904 3.403630 3.667932 17 N 2.121708 2.121392 2.121685 1.508860 2.121640 11 12 13 14 15 11 H 0.000000 12 H 1.791466 0.000000 13 C 2.677962 3.403631 0.000000 14 H 2.428481 3.668188 1.089863 0.000000 15 H 3.017288 3.667886 1.089878 1.791620 0.000000 16 H 3.668179 4.219186 1.089910 1.791470 1.791563 17 N 2.121510 2.121512 1.508854 2.121477 2.121637 16 17 16 H 0.000000 17 N 2.121506 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 -0.395734 -1.259685 -0.730368 2 1 0 -0.650138 -2.019597 0.008326 3 1 0 -1.256326 -1.035331 -1.360319 4 1 0 0.449079 -1.584213 -1.337632 5 6 0 0.358058 1.070665 -1.000941 6 1 0 -0.512925 1.259959 -1.628127 7 1 0 0.638926 1.971016 -0.454700 8 1 0 1.192894 0.712726 -1.603219 9 6 0 -1.153893 0.471991 0.849958 10 1 0 -1.397307 -0.313174 1.565569 11 1 0 -0.849314 1.381118 1.368147 12 1 0 -2.003144 0.670591 0.196320 13 6 0 1.191553 -0.283020 0.881335 14 1 0 1.462231 0.637247 1.398679 15 1 0 0.913725 -1.056797 1.596817 16 1 0 2.012610 -0.622606 0.250107 17 7 0 -0.000030 -0.000092 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308933 4.6308377 4.6296919 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3546550924 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.703401 0.215269 0.677404 0.003143 Ang= 90.60 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181109962 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000868681 0.002421930 0.000010761 2 1 0.000087561 -0.001414630 -0.000012508 3 1 0.000642938 -0.001282948 -0.000350852 4 1 0.000657934 -0.001259911 0.000345352 5 6 0.002628410 0.000045872 -0.000007554 6 1 -0.001432815 0.000177934 -0.000326450 7 1 -0.001442108 -0.000407576 -0.000016955 8 1 -0.001461179 0.000146295 0.000334898 9 6 -0.000872738 -0.001151687 -0.002006121 10 1 0.000080897 0.000739453 0.001219308 11 1 0.000655593 0.000339790 0.001247531 12 1 0.000668269 0.000898201 0.000887969 13 6 -0.000863347 -0.001175196 0.002069629 14 1 0.000652021 0.000345230 -0.001244027 15 1 0.000052981 0.000676418 -0.001219596 16 1 0.000697574 0.000927228 -0.000924067 17 7 0.000116688 -0.000026404 -0.000007316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628410 RMS 0.001005165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707682 RMS 0.000905192 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= -5.54D-03 DEPred=-6.30D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9623D-01 Trust test= 8.80D-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 --- 0.04734 0.04735 0.05917 0.05918 0.05919 Eigenvalues --- 0.05920 0.05920 0.05920 0.05920 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 0.17418 0.28519 Eigenvalues --- 0.28519 0.28519 0.30324 0.36405 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.44963642D-04 EMin= 2.29998716D-03 Quartic linear search produced a step of -0.07986. Iteration 1 RMS(Cart)= 0.00830862 RMS(Int)= 0.00003159 Iteration 2 RMS(Cart)= 0.00002804 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00006 -0.00300 0.00407 0.00107 2.06066 R2 2.05953 0.00008 -0.00300 0.00412 0.00112 2.06066 R3 2.05954 0.00007 -0.00300 0.00410 0.00110 2.06064 R4 2.85131 0.00162 0.00470 -0.00099 0.00371 2.85502 R5 2.05955 0.00010 -0.00300 0.00418 0.00118 2.06073 R6 2.05963 0.00007 -0.00300 0.00412 0.00111 2.06074 R7 2.05955 0.00011 -0.00300 0.00421 0.00121 2.06076 R8 2.85134 0.00171 0.00470 -0.00071 0.00399 2.85533 R9 2.05957 0.00006 -0.00300 0.00408 0.00108 2.06065 R10 2.05954 0.00007 -0.00300 0.00411 0.00111 2.06065 R11 2.05964 0.00005 -0.00301 0.00407 0.00106 2.06070 R12 2.85133 0.00167 0.00470 -0.00084 0.00386 2.85519 R13 2.05954 0.00008 -0.00300 0.00413 0.00113 2.06067 R14 2.05957 0.00003 -0.00300 0.00400 0.00100 2.06057 R15 2.05963 0.00006 -0.00300 0.00408 0.00108 2.06071 R16 2.85132 0.00162 0.00470 -0.00099 0.00371 2.85503 A1 1.92940 -0.00148 -0.00150 -0.00638 -0.00791 1.92150 A2 1.92940 -0.00148 -0.00150 -0.00660 -0.00812 1.92128 A3 1.89145 0.00151 0.00153 0.00655 0.00807 1.89951 A4 1.92978 -0.00152 -0.00153 -0.00665 -0.00820 1.92158 A5 1.89129 0.00160 0.00154 0.00712 0.00864 1.89993 A6 1.89126 0.00157 0.00155 0.00682 0.00835 1.89961 A7 1.92931 -0.00152 -0.00149 -0.00673 -0.00825 1.92106 A8 1.92963 -0.00155 -0.00152 -0.00695 -0.00849 1.92114 A9 1.89163 0.00157 0.00152 0.00689 0.00839 1.90001 A10 1.92929 -0.00154 -0.00149 -0.00671 -0.00823 1.92106 A11 1.89115 0.00161 0.00156 0.00715 0.00868 1.89984 A12 1.89159 0.00162 0.00152 0.00724 0.00873 1.90032 A13 1.92962 -0.00149 -0.00152 -0.00662 -0.00816 1.92146 A14 1.92945 -0.00147 -0.00150 -0.00647 -0.00799 1.92146 A15 1.89152 0.00151 0.00153 0.00651 0.00802 1.89954 A16 1.92933 -0.00147 -0.00149 -0.00627 -0.00779 1.92154 A17 1.89136 0.00157 0.00154 0.00694 0.00845 1.89981 A18 1.89131 0.00154 0.00154 0.00675 0.00827 1.89959 A19 1.92962 -0.00146 -0.00152 -0.00640 -0.00793 1.92169 A20 1.92934 -0.00149 -0.00149 -0.00631 -0.00783 1.92151 A21 1.89132 0.00156 0.00154 0.00695 0.00847 1.89980 A22 1.92947 -0.00150 -0.00150 -0.00676 -0.00828 1.92119 A23 1.89153 0.00146 0.00153 0.00615 0.00766 1.89919 A24 1.89132 0.00162 0.00154 0.00721 0.00873 1.90004 A25 1.91084 -0.00003 -0.00002 -0.00010 -0.00012 1.91073 A26 1.91061 0.00003 0.00000 0.00013 0.00013 1.91074 A27 1.91062 -0.00001 0.00000 -0.00014 -0.00014 1.91048 A28 1.91043 0.00000 0.00002 0.00008 0.00009 1.91052 A29 1.91042 0.00004 0.00002 0.00029 0.00031 1.91072 A30 1.91088 -0.00004 -0.00002 -0.00026 -0.00028 1.91060 D1 3.14149 0.00000 0.00001 0.00023 0.00024 -3.14146 D2 -1.04743 0.00000 0.00002 0.00034 0.00036 -1.04707 D3 1.04724 -0.00003 0.00000 0.00002 0.00001 1.04726 D4 -1.04741 0.00001 0.00002 0.00043 0.00044 -1.04696 D5 1.04685 0.00002 0.00003 0.00054 0.00057 1.04742 D6 3.14153 -0.00001 0.00000 0.00022 0.00022 -3.14143 D7 1.04722 0.00001 0.00000 0.00046 0.00046 1.04768 D8 3.14148 0.00002 0.00001 0.00057 0.00058 -3.14112 D9 -1.04702 -0.00001 -0.00001 0.00025 0.00024 -1.04679 D10 1.04588 0.00001 -0.00005 0.00383 0.00378 1.04966 D11 -1.04849 -0.00001 -0.00005 0.00368 0.00363 -1.04486 D12 3.14025 0.00001 -0.00005 0.00378 0.00373 -3.13921 D13 3.14007 0.00001 -0.00003 0.00383 0.00379 -3.13932 D14 1.04570 -0.00001 -0.00004 0.00368 0.00364 1.04934 D15 -1.04875 0.00001 -0.00003 0.00377 0.00374 -1.04501 D16 -1.04896 0.00003 -0.00001 0.00404 0.00403 -1.04493 D17 3.13985 0.00001 -0.00002 0.00389 0.00388 -3.13945 D18 1.04541 0.00003 -0.00001 0.00399 0.00398 1.04939 D19 1.04739 0.00001 -0.00003 0.00356 0.00353 1.05092 D20 -3.14128 0.00000 -0.00004 0.00357 0.00352 -3.13776 D21 -1.04712 0.00003 -0.00002 0.00381 0.00379 -1.04334 D22 -3.14116 0.00000 -0.00005 0.00335 0.00329 -3.13787 D23 -1.04665 -0.00002 -0.00006 0.00335 0.00329 -1.04336 D24 1.04751 0.00001 -0.00004 0.00360 0.00355 1.05106 D25 -1.04701 0.00002 -0.00003 0.00369 0.00366 -1.04335 D26 1.04750 0.00001 -0.00004 0.00370 0.00366 1.05116 D27 -3.14152 0.00003 -0.00002 0.00394 0.00392 -3.13760 D28 3.14069 0.00001 0.00006 0.00068 0.00074 3.14144 D29 1.04618 0.00003 0.00007 0.00071 0.00078 1.04697 D30 -1.04798 0.00002 0.00005 0.00060 0.00065 -1.04733 D31 -1.04788 0.00000 0.00004 0.00054 0.00059 -1.04730 D32 3.14080 0.00001 0.00005 0.00057 0.00062 3.14142 D33 1.04663 0.00001 0.00003 0.00046 0.00049 1.04712 D34 1.04654 -0.00003 0.00004 0.00012 0.00015 1.04670 D35 -1.04796 -0.00001 0.00005 0.00015 0.00019 -1.04777 D36 3.14105 -0.00002 0.00003 0.00003 0.00006 3.14111 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.021659 0.001800 NO RMS Displacement 0.008314 0.001200 NO Predicted change in Energy=-1.651608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321549 -0.532832 -0.000318 2 1 0 0.768843 -0.520912 -0.000106 3 1 0 -0.690864 -1.037341 0.893082 4 1 0 -0.690303 -1.036388 -0.894476 5 6 0 -2.335858 0.892093 -0.000090 6 1 0 -2.688617 0.378208 0.894700 7 1 0 -2.687945 1.924184 -0.002196 8 1 0 -2.688831 0.374476 -0.892666 9 6 0 -0.321285 1.603647 1.233821 10 1 0 0.769091 1.600784 1.221542 11 1 0 -0.693304 2.628643 1.225656 12 1 0 -0.687346 1.079210 2.117054 13 6 0 -0.320870 1.603923 -1.233375 14 1 0 -0.689768 2.630039 -1.223137 15 1 0 0.769462 1.597480 -1.222323 16 1 0 -0.689347 1.082127 -2.117174 17 7 0 -0.824885 0.891668 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.090453 1.787520 0.000000 4 H 1.090444 1.787378 1.787558 0.000000 5 C 2.467357 3.411122 2.688211 2.688274 0.000000 6 H 2.689621 3.682815 2.448428 3.032407 1.090489 7 H 3.411270 4.234133 3.682457 3.681267 1.090496 8 H 2.687660 3.681561 3.028860 2.446355 1.090508 9 C 2.467314 2.687882 2.688403 3.411101 2.467256 10 H 2.689750 2.448269 3.032995 3.682668 3.411061 11 H 3.411178 3.682399 3.681039 4.234078 2.686269 12 H 2.686214 3.027085 2.444976 3.680363 2.689778 13 C 2.467013 2.687630 3.411011 2.687485 2.467361 14 H 3.410956 3.681283 4.234154 3.681129 2.688105 15 H 2.687346 2.445690 3.681002 3.029135 3.410929 16 H 2.687833 3.029526 3.681548 2.446037 2.688709 17 N 1.510809 2.129636 2.129935 2.129697 1.510973 6 7 8 9 10 6 H 0.000000 7 H 1.787307 0.000000 8 H 1.787369 1.787326 0.000000 9 C 2.687186 2.689157 3.411464 0.000000 10 H 3.682020 3.681470 4.234493 1.090448 0.000000 11 H 3.025767 2.445909 3.681125 1.090450 1.787487 12 H 2.447579 3.034403 3.682527 1.090475 1.787509 13 C 3.411350 2.687269 2.689770 2.467197 2.686010 14 H 3.681219 2.445739 3.032001 2.688104 3.027225 15 H 4.233996 3.680912 3.682961 2.687454 2.443868 16 H 3.682929 3.029289 2.449108 3.411250 3.680092 17 N 2.130169 2.130044 2.130410 1.510903 2.129732 11 12 13 14 15 11 H 0.000000 12 H 1.787559 0.000000 13 C 2.689906 3.411012 0.000000 14 H 2.448795 3.682655 1.090461 0.000000 15 H 3.032422 3.679991 1.090407 1.787605 0.000000 16 H 3.683237 4.234230 1.090480 1.787550 1.787308 17 N 2.129933 2.129785 1.510817 2.129852 2.129366 16 17 16 H 0.000000 17 N 2.130046 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 -0.806352 -0.623872 -1.115003 2 1 0 -1.773029 -0.122649 -1.173373 3 1 0 -0.263905 -0.501982 -2.053077 4 1 0 -0.946414 -1.683302 -0.898074 5 6 0 1.343862 -0.684309 0.093623 6 1 0 1.869755 -0.559606 -0.853505 7 1 0 1.915981 -0.228148 0.902190 8 1 0 1.186829 -1.743949 0.297855 9 6 0 0.202215 1.469731 -0.285992 10 1 0 -0.772936 1.953849 -0.347545 11 1 0 0.787962 1.908612 0.522318 12 1 0 0.732872 1.574456 -1.232867 13 6 0 -0.739729 -0.161516 1.307380 14 1 0 -0.149452 0.291620 2.104465 15 1 0 -1.706838 0.335871 1.228038 16 1 0 -0.880676 -1.224874 1.503721 17 7 0 -0.000018 -0.000015 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6106903 4.6101198 4.6096466 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9395629083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.650717 0.157732 0.454858 0.587190 Ang= 98.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181265994 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000187437 0.000680466 0.000019465 2 1 -0.000214429 -0.000088277 0.000007562 3 1 0.000076722 0.000046967 -0.000215697 4 1 0.000103081 0.000003920 0.000193845 5 6 0.000647068 -0.000010006 -0.000035629 6 1 0.000067549 0.000102853 -0.000185685 7 1 0.000053431 -0.000229284 0.000037782 8 1 0.000103028 0.000124522 0.000183948 9 6 -0.000198902 -0.000398245 -0.000516705 10 1 -0.000199087 0.000055848 0.000018652 11 1 0.000091065 -0.000172016 0.000027371 12 1 0.000035576 0.000156381 -0.000175313 13 6 -0.000235246 -0.000361095 0.000607422 14 1 0.000132216 -0.000168695 -0.000056752 15 1 -0.000127843 0.000099474 -0.000090716 16 1 0.000047531 0.000138214 0.000153202 17 7 -0.000194324 0.000018971 0.000027247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680466 RMS 0.000224354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871080 RMS 0.000190897 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.65D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.4853D-01 1.3256D-01 Trust test= 9.45D-01 RLast= 4.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04735 0.05826 0.05829 0.05830 Eigenvalues --- 0.05830 0.05831 0.05833 0.05834 0.05834 Eigenvalues --- 0.14370 0.14384 0.14976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16167 0.28519 Eigenvalues --- 0.28519 0.28520 0.34583 0.37093 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.46820241D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98390 0.01610 Iteration 1 RMS(Cart)= 0.00257137 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 -0.00022 -0.00002 -0.00049 -0.00050 2.06016 R2 2.06066 -0.00022 -0.00002 -0.00050 -0.00052 2.06014 R3 2.06064 -0.00020 -0.00002 -0.00043 -0.00045 2.06019 R4 2.85502 -0.00068 -0.00006 -0.00218 -0.00224 2.85278 R5 2.06073 -0.00022 -0.00002 -0.00049 -0.00051 2.06022 R6 2.06074 -0.00023 -0.00002 -0.00053 -0.00055 2.06019 R7 2.06076 -0.00025 -0.00002 -0.00056 -0.00058 2.06018 R8 2.85533 -0.00087 -0.00006 -0.00282 -0.00289 2.85244 R9 2.06065 -0.00020 -0.00002 -0.00043 -0.00045 2.06020 R10 2.06065 -0.00019 -0.00002 -0.00042 -0.00044 2.06021 R11 2.06070 -0.00023 -0.00002 -0.00053 -0.00055 2.06015 R12 2.85519 -0.00079 -0.00006 -0.00254 -0.00260 2.85259 R13 2.06067 -0.00020 -0.00002 -0.00045 -0.00047 2.06020 R14 2.06057 -0.00013 -0.00002 -0.00027 -0.00028 2.06029 R15 2.06071 -0.00020 -0.00002 -0.00045 -0.00047 2.06024 R16 2.85503 -0.00070 -0.00006 -0.00224 -0.00230 2.85273 A1 1.92150 -0.00007 0.00013 -0.00085 -0.00072 1.92078 A2 1.92128 -0.00009 0.00013 -0.00088 -0.00075 1.92053 A3 1.89951 0.00010 -0.00013 0.00117 0.00104 1.90056 A4 1.92158 -0.00009 0.00013 -0.00120 -0.00107 1.92051 A5 1.89993 0.00004 -0.00014 0.00065 0.00052 1.90044 A6 1.89961 0.00011 -0.00013 0.00117 0.00104 1.90065 A7 1.92106 -0.00002 0.00013 -0.00068 -0.00055 1.92051 A8 1.92114 0.00001 0.00014 -0.00042 -0.00028 1.92086 A9 1.90001 0.00000 -0.00014 0.00043 0.00030 1.90031 A10 1.92106 0.00001 0.00013 -0.00035 -0.00021 1.92085 A11 1.89984 0.00004 -0.00014 0.00074 0.00060 1.90043 A12 1.90032 -0.00003 -0.00014 0.00031 0.00017 1.90050 A13 1.92146 -0.00005 0.00013 -0.00094 -0.00081 1.92065 A14 1.92146 0.00000 0.00013 -0.00019 -0.00006 1.92141 A15 1.89954 0.00005 -0.00013 0.00084 0.00071 1.90025 A16 1.92154 -0.00004 0.00013 -0.00085 -0.00072 1.92082 A17 1.89981 0.00003 -0.00014 0.00051 0.00038 1.90019 A18 1.89959 0.00002 -0.00013 0.00067 0.00054 1.90013 A19 1.92169 -0.00013 0.00013 -0.00126 -0.00113 1.92056 A20 1.92151 -0.00006 0.00013 -0.00101 -0.00088 1.92063 A21 1.89980 0.00008 -0.00014 0.00086 0.00073 1.90052 A22 1.92119 -0.00005 0.00013 -0.00059 -0.00045 1.92073 A23 1.89919 0.00018 -0.00012 0.00163 0.00151 1.90070 A24 1.90004 -0.00001 -0.00014 0.00043 0.00029 1.90033 A25 1.91073 -0.00002 0.00000 -0.00018 -0.00018 1.91055 A26 1.91074 0.00000 0.00000 0.00005 0.00005 1.91079 A27 1.91048 0.00003 0.00000 0.00029 0.00029 1.91077 A28 1.91052 0.00001 0.00000 -0.00006 -0.00007 1.91046 A29 1.91072 0.00000 0.00000 0.00003 0.00002 1.91075 A30 1.91060 -0.00002 0.00000 -0.00012 -0.00011 1.91049 D1 -3.14146 0.00001 0.00000 0.00203 0.00202 -3.13943 D2 -1.04707 0.00001 -0.00001 0.00187 0.00186 -1.04521 D3 1.04726 0.00001 0.00000 0.00193 0.00193 1.04919 D4 -1.04696 0.00001 -0.00001 0.00208 0.00207 -1.04489 D5 1.04742 0.00001 -0.00001 0.00192 0.00191 1.04934 D6 -3.14143 0.00001 0.00000 0.00198 0.00198 -3.13946 D7 1.04768 -0.00001 -0.00001 0.00171 0.00170 1.04938 D8 -3.14112 -0.00001 -0.00001 0.00155 0.00154 -3.13958 D9 -1.04679 -0.00001 0.00000 0.00161 0.00161 -1.04518 D10 1.04966 -0.00002 -0.00006 -0.00477 -0.00483 1.04483 D11 -1.04486 -0.00001 -0.00006 -0.00468 -0.00473 -1.04960 D12 -3.13921 0.00000 -0.00006 -0.00451 -0.00457 3.13941 D13 -3.13932 -0.00003 -0.00006 -0.00490 -0.00496 3.13890 D14 1.04934 -0.00002 -0.00006 -0.00481 -0.00487 1.04447 D15 -1.04501 -0.00001 -0.00006 -0.00464 -0.00470 -1.04971 D16 -1.04493 -0.00001 -0.00006 -0.00470 -0.00476 -1.04970 D17 -3.13945 -0.00001 -0.00006 -0.00461 -0.00467 3.13906 D18 1.04939 0.00001 -0.00006 -0.00444 -0.00450 1.04488 D19 1.05092 0.00003 -0.00006 -0.00213 -0.00218 1.04873 D20 -3.13776 0.00001 -0.00006 -0.00236 -0.00241 -3.14017 D21 -1.04334 0.00000 -0.00006 -0.00244 -0.00250 -1.04583 D22 -3.13787 0.00001 -0.00005 -0.00247 -0.00252 -3.14039 D23 -1.04336 -0.00001 -0.00005 -0.00270 -0.00275 -1.04611 D24 1.05106 -0.00001 -0.00006 -0.00278 -0.00284 1.04822 D25 -1.04335 -0.00001 -0.00006 -0.00279 -0.00285 -1.04620 D26 1.05116 -0.00003 -0.00006 -0.00302 -0.00308 1.04808 D27 -3.13760 -0.00004 -0.00006 -0.00310 -0.00316 -3.14077 D28 3.14144 -0.00001 -0.00001 0.00313 0.00312 -3.13863 D29 1.04697 0.00000 -0.00001 0.00316 0.00315 1.05011 D30 -1.04733 0.00000 -0.00001 0.00330 0.00328 -1.04405 D31 -1.04730 -0.00001 -0.00001 0.00309 0.00308 -1.04422 D32 3.14142 0.00000 -0.00001 0.00311 0.00310 -3.13866 D33 1.04712 0.00000 -0.00001 0.00325 0.00324 1.05036 D34 1.04670 0.00002 0.00000 0.00359 0.00359 1.05029 D35 -1.04777 0.00003 0.00000 0.00362 0.00362 -1.04416 D36 3.14111 0.00003 0.00000 0.00375 0.00375 -3.13832 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.009157 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-5.571515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321632 -0.531627 0.000296 2 1 0 0.768500 -0.520632 0.002450 3 1 0 -0.692124 -1.036739 0.892532 4 1 0 -0.688359 -1.036020 -0.893937 5 6 0 -2.334299 0.891517 0.000093 6 1 0 -2.686973 0.373799 0.892375 7 1 0 -2.687294 1.922992 0.002650 8 1 0 -2.687271 0.377767 -0.894342 9 6 0 -0.321914 1.603674 1.232375 10 1 0 0.768239 1.599478 1.221935 11 1 0 -0.691763 2.629195 1.222771 12 1 0 -0.689928 1.081792 2.115953 13 6 0 -0.321637 1.603243 -1.232604 14 1 0 -0.687799 2.630067 -1.221620 15 1 0 0.768563 1.595250 -1.224697 16 1 0 -0.692834 1.083596 -2.116225 17 7 0 -0.824853 0.891657 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090178 1.786627 0.000000 4 H 1.090207 1.786497 1.786473 0.000000 5 C 2.464988 3.409037 2.685397 2.687714 0.000000 6 H 2.685226 3.678624 2.443162 3.028689 1.090220 7 H 3.409034 4.232471 3.678668 3.681760 1.090207 8 H 2.687679 3.681536 3.028920 2.448355 1.090203 9 C 2.465264 2.685962 2.687811 3.409320 2.464828 10 H 2.687347 2.445815 3.031634 3.680277 3.408790 11 H 3.409140 3.680076 3.680778 4.232524 2.685589 12 H 2.686031 3.026825 2.446412 3.680294 2.686452 13 C 2.465301 2.687862 3.409247 2.686055 2.465137 14 H 3.409320 3.680497 4.232626 3.680703 2.688141 15 H 2.685654 2.445986 3.680167 3.025823 3.409267 16 H 2.688196 3.032792 3.680820 2.446790 2.685163 17 N 1.509625 2.129164 2.129072 2.129245 1.509446 6 7 8 9 10 6 H 0.000000 7 H 1.786507 0.000000 8 H 1.786721 1.786705 0.000000 9 C 2.687322 2.684997 3.408912 0.000000 10 H 3.680950 3.678590 4.232228 1.090211 0.000000 11 H 3.029329 2.443269 3.678742 1.090217 1.786595 12 H 2.446751 3.027067 3.680612 1.090186 1.787042 13 C 3.409088 2.687828 2.685598 2.464978 2.685629 14 H 3.681904 2.448831 3.029498 2.685041 3.025412 15 H 4.232572 3.681948 3.678884 2.688198 2.446635 16 H 3.678597 3.028545 2.443148 3.408985 3.680242 17 N 2.128851 2.128930 2.128972 1.509527 2.128870 11 12 13 14 15 11 H 0.000000 12 H 1.786682 0.000000 13 C 2.686714 3.408867 0.000000 14 H 2.444394 3.679205 1.090212 0.000000 15 H 3.031780 3.681137 1.090258 1.786573 0.000000 16 H 3.679370 4.232179 1.090232 1.786593 1.786699 17 N 2.128833 2.128762 1.509597 2.129131 2.129294 16 17 16 H 0.000000 17 N 2.129005 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 1.283582 -0.696874 -0.381965 2 1 0 1.072689 -1.416258 -1.173498 3 1 0 1.998005 0.047534 -0.734021 4 1 0 1.680544 -1.210717 0.493786 5 6 0 0.278002 1.002057 1.094046 6 1 0 1.001343 1.731454 0.728893 7 1 0 -0.653869 1.501245 1.360468 8 1 0 0.681444 0.476555 1.959854 9 6 0 -0.562919 0.714045 -1.204928 10 1 0 -0.761357 -0.018079 -1.987983 11 1 0 -1.488083 1.214354 -0.917984 12 1 0 0.165731 1.446444 -1.553017 13 6 0 -0.998674 -1.019192 0.492754 14 1 0 -1.922134 -0.506525 0.762860 15 1 0 -1.190202 -1.739419 -0.303018 16 1 0 -0.584263 -1.526497 1.364254 17 7 0 0.000030 -0.000045 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174148 4.6169016 4.6161308 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0766418731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.671448 0.207642 0.455510 -0.546400 Ang= 95.64 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181265901 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000081014 0.000006927 -0.000003501 2 1 -0.000023769 0.000030213 0.000007268 3 1 -0.000047535 0.000016664 -0.000023616 4 1 -0.000005313 0.000057916 0.000005292 5 6 0.000003477 -0.000041400 0.000049713 6 1 0.000022075 0.000003500 -0.000032396 7 1 0.000027811 -0.000004599 -0.000050229 8 1 -0.000027037 0.000039817 0.000011887 9 6 -0.000058295 -0.000033758 -0.000087963 10 1 -0.000032424 -0.000036725 0.000060553 11 1 0.000013038 -0.000015794 0.000025068 12 1 0.000062534 0.000044204 0.000047179 13 6 -0.000015818 -0.000060797 0.000022670 14 1 -0.000001638 -0.000017577 -0.000015830 15 1 -0.000053265 0.000010276 0.000025566 16 1 0.000014455 0.000002862 0.000078996 17 7 0.000040691 -0.000001730 -0.000120657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120657 RMS 0.000040814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140468 RMS 0.000035611 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 9.35D-08 DEPred=-5.57D-06 R=-1.68D-02 Trust test=-1.68D-02 RLast= 2.10D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00211 0.00230 0.00230 0.00254 0.04732 Eigenvalues --- 0.04735 0.04745 0.05787 0.05822 0.05822 Eigenvalues --- 0.05823 0.05824 0.05825 0.05827 0.05901 Eigenvalues --- 0.13619 0.14384 0.14549 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.17480 0.28404 Eigenvalues --- 0.28519 0.28545 0.33253 0.36671 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.91447351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04469 -0.04674 0.00206 Iteration 1 RMS(Cart)= 0.00274277 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00002 -0.00011 -0.00013 2.06003 R2 2.06014 -0.00001 -0.00003 -0.00007 -0.00010 2.06004 R3 2.06019 -0.00003 -0.00002 -0.00012 -0.00014 2.06005 R4 2.85278 -0.00010 -0.00011 -0.00059 -0.00070 2.85208 R5 2.06022 -0.00003 -0.00003 -0.00013 -0.00016 2.06006 R6 2.06019 -0.00001 -0.00003 -0.00009 -0.00011 2.06008 R7 2.06018 -0.00002 -0.00003 -0.00011 -0.00014 2.06004 R8 2.85244 -0.00003 -0.00014 -0.00038 -0.00052 2.85192 R9 2.06020 -0.00003 -0.00002 -0.00012 -0.00014 2.06006 R10 2.06021 -0.00002 -0.00002 -0.00009 -0.00011 2.06010 R11 2.06015 -0.00001 -0.00003 -0.00007 -0.00009 2.06006 R12 2.85259 0.00001 -0.00012 -0.00021 -0.00033 2.85226 R13 2.06020 -0.00002 -0.00002 -0.00009 -0.00011 2.06009 R14 2.06029 -0.00006 -0.00001 -0.00018 -0.00019 2.06010 R15 2.06024 -0.00007 -0.00002 -0.00023 -0.00025 2.05999 R16 2.85273 -0.00014 -0.00011 -0.00073 -0.00085 2.85188 A1 1.92078 0.00004 -0.00002 0.00027 0.00026 1.92104 A2 1.92053 0.00004 -0.00002 0.00008 0.00006 1.92059 A3 1.90056 -0.00002 0.00003 0.00011 0.00014 1.90069 A4 1.92051 0.00003 -0.00003 -0.00013 -0.00016 1.92035 A5 1.90044 -0.00003 0.00001 -0.00002 -0.00001 1.90043 A6 1.90065 -0.00007 0.00003 -0.00031 -0.00028 1.90037 A7 1.92051 0.00004 -0.00001 0.00016 0.00015 1.92066 A8 1.92086 -0.00001 0.00000 -0.00004 -0.00004 1.92082 A9 1.90031 -0.00002 0.00000 0.00010 0.00010 1.90041 A10 1.92085 -0.00003 0.00001 -0.00047 -0.00046 1.92039 A11 1.90043 -0.00005 0.00001 -0.00021 -0.00020 1.90023 A12 1.90050 0.00006 -0.00001 0.00047 0.00046 1.90096 A13 1.92065 -0.00001 -0.00002 -0.00018 -0.00020 1.92045 A14 1.92141 -0.00009 0.00001 -0.00084 -0.00083 1.92058 A15 1.90025 0.00002 0.00002 0.00020 0.00021 1.90046 A16 1.92082 -0.00005 -0.00002 -0.00036 -0.00038 1.92045 A17 1.90019 0.00002 0.00000 0.00035 0.00035 1.90054 A18 1.90013 0.00012 0.00001 0.00087 0.00088 1.90100 A19 1.92056 0.00000 -0.00003 -0.00011 -0.00014 1.92042 A20 1.92063 0.00001 -0.00002 -0.00012 -0.00015 1.92048 A21 1.90052 0.00003 0.00001 0.00037 0.00038 1.90091 A22 1.92073 0.00003 0.00000 0.00003 0.00002 1.92076 A23 1.90070 -0.00001 0.00005 0.00017 0.00022 1.90092 A24 1.90033 -0.00006 -0.00001 -0.00033 -0.00034 1.89999 A25 1.91055 0.00003 -0.00001 0.00019 0.00018 1.91073 A26 1.91079 -0.00001 0.00000 -0.00006 -0.00006 1.91073 A27 1.91077 -0.00003 0.00001 -0.00026 -0.00025 1.91052 A28 1.91046 -0.00001 0.00000 0.00002 0.00001 1.91047 A29 1.91075 -0.00001 0.00000 -0.00012 -0.00012 1.91063 A30 1.91049 0.00003 0.00000 0.00024 0.00023 1.91072 D1 -3.13943 0.00000 0.00009 0.00544 0.00553 -3.13390 D2 -1.04521 0.00000 0.00008 0.00554 0.00562 -1.03959 D3 1.04919 0.00001 0.00009 0.00563 0.00572 1.05490 D4 -1.04489 0.00002 0.00009 0.00582 0.00591 -1.03898 D5 1.04934 0.00002 0.00008 0.00592 0.00600 1.05534 D6 -3.13946 0.00004 0.00009 0.00601 0.00610 -3.13336 D7 1.04938 0.00000 0.00008 0.00547 0.00555 1.05493 D8 -3.13958 0.00000 0.00007 0.00557 0.00563 -3.13394 D9 -1.04518 0.00002 0.00007 0.00566 0.00573 -1.03945 D10 1.04483 0.00001 -0.00022 0.00084 0.00062 1.04545 D11 -1.04960 0.00001 -0.00022 0.00079 0.00057 -1.04902 D12 3.13941 -0.00001 -0.00021 0.00056 0.00035 3.13976 D13 3.13890 0.00002 -0.00023 0.00096 0.00073 3.13964 D14 1.04447 0.00002 -0.00022 0.00092 0.00069 1.04516 D15 -1.04971 0.00000 -0.00022 0.00069 0.00047 -1.04924 D16 -1.04970 0.00000 -0.00022 0.00055 0.00033 -1.04937 D17 3.13906 0.00000 -0.00022 0.00050 0.00029 3.13935 D18 1.04488 -0.00003 -0.00021 0.00027 0.00006 1.04495 D19 1.04873 -0.00003 -0.00010 -0.00327 -0.00338 1.04536 D20 -3.14017 -0.00001 -0.00012 -0.00307 -0.00319 3.13983 D21 -1.04583 -0.00001 -0.00012 -0.00306 -0.00318 -1.04901 D22 -3.14039 -0.00002 -0.00012 -0.00317 -0.00329 3.13950 D23 -1.04611 0.00000 -0.00013 -0.00297 -0.00310 -1.04921 D24 1.04822 0.00000 -0.00013 -0.00296 -0.00309 1.04513 D25 -1.04620 -0.00001 -0.00014 -0.00288 -0.00302 -1.04922 D26 1.04808 0.00002 -0.00015 -0.00268 -0.00283 1.04525 D27 -3.14077 0.00001 -0.00015 -0.00267 -0.00282 3.13960 D28 -3.13863 -0.00001 0.00014 -0.00407 -0.00393 3.14063 D29 1.05011 -0.00002 0.00014 -0.00406 -0.00392 1.04619 D30 -1.04405 -0.00002 0.00015 -0.00415 -0.00401 -1.04806 D31 -1.04422 0.00000 0.00014 -0.00388 -0.00374 -1.04796 D32 -3.13866 -0.00001 0.00014 -0.00387 -0.00373 3.14079 D33 1.05036 -0.00001 0.00014 -0.00396 -0.00382 1.04654 D34 1.05029 0.00000 0.00016 -0.00394 -0.00378 1.04651 D35 -1.04416 -0.00002 0.00016 -0.00393 -0.00377 -1.04793 D36 -3.13832 -0.00001 0.00017 -0.00403 -0.00386 3.14101 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008648 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-8.970042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321568 -0.531232 -0.000236 2 1 0 0.768472 -0.520245 0.007026 3 1 0 -0.696457 -1.038280 0.888996 4 1 0 -0.684151 -1.033562 -0.897223 5 6 0 -2.334035 0.891553 0.000926 6 1 0 -2.686316 0.374291 0.893525 7 1 0 -2.686758 1.923058 0.003110 8 1 0 -2.687967 0.377804 -0.893039 9 6 0 -0.321261 1.603368 1.232056 10 1 0 0.768813 1.596392 1.222852 11 1 0 -0.688262 2.629840 1.221531 12 1 0 -0.690722 1.083720 2.116284 13 6 0 -0.322609 1.602917 -1.232616 14 1 0 -0.691873 2.628590 -1.223861 15 1 0 0.767503 1.598401 -1.223699 16 1 0 -0.691321 1.080762 -2.115635 17 7 0 -0.824863 0.891632 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090120 0.000000 3 H 1.090125 1.786687 0.000000 4 H 1.090132 1.786414 1.786268 0.000000 5 C 2.464618 3.408630 2.682272 2.689769 0.000000 6 H 2.685296 3.677178 2.440270 3.032738 1.090135 7 H 3.408471 4.231827 3.676359 3.682749 1.090148 8 H 2.687617 3.682876 3.024410 2.450969 1.090128 9 C 2.464764 2.682899 2.690124 3.408654 2.464472 10 H 2.685454 2.440981 3.033146 3.677293 3.408455 11 H 3.408747 3.676973 3.683171 4.231980 2.687022 12 H 2.687751 3.025049 2.451357 3.682955 2.685543 13 C 2.464418 2.689793 3.408360 2.682205 2.464446 14 H 3.408645 3.682777 4.232035 3.676698 2.685906 15 H 2.686685 2.450173 3.682221 3.023428 3.408647 16 H 2.685174 3.033135 3.676707 2.440276 2.685915 17 N 1.509254 2.128887 2.128698 2.128658 1.509172 6 7 8 9 10 6 H 0.000000 7 H 1.786482 0.000000 8 H 1.786568 1.786308 0.000000 9 C 2.686768 2.684789 3.408715 0.000000 10 H 3.679661 3.679056 4.232172 1.090134 0.000000 11 H 3.031057 2.445011 3.679931 1.090158 1.786360 12 H 2.445572 3.025583 3.680126 1.090136 1.786420 13 C 3.408388 2.686765 2.685355 2.464672 2.687111 14 H 3.680079 2.445976 3.026528 2.686999 3.030749 15 H 4.232015 3.679997 3.679601 2.686292 2.446553 16 H 3.678879 3.029903 2.444481 3.408387 3.680131 17 N 2.128622 2.128498 2.129014 1.509351 2.128814 11 12 13 14 15 11 H 0.000000 12 H 1.786359 0.000000 13 C 2.685351 3.408842 0.000000 14 H 2.445395 3.680108 1.090154 0.000000 15 H 3.026924 3.680599 1.090158 1.786355 0.000000 16 H 3.679175 4.231921 1.090100 1.786346 1.786523 17 N 2.128887 2.129211 1.509150 2.128979 2.128990 16 17 16 H 0.000000 17 N 2.128269 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 0.961647 0.978919 0.628435 2 1 0 1.181839 1.768458 -0.090248 3 1 0 0.500638 1.403110 1.520570 4 1 0 1.877330 0.451460 0.896202 5 6 0 -0.322367 -1.093742 0.988611 6 1 0 -0.775020 -0.646944 1.873976 7 1 0 -1.018448 -1.793510 0.525775 8 1 0 0.599686 -1.608378 1.259440 9 6 0 -1.269571 0.719164 -0.386088 10 1 0 -1.025897 1.507644 -1.098349 11 1 0 -1.955878 0.004395 -0.840548 12 1 0 -1.718002 1.150043 0.509261 13 6 0 0.630296 -0.604232 -1.230918 14 1 0 -0.070876 -1.309950 -1.676741 15 1 0 0.858534 0.192938 -1.938641 16 1 0 1.545806 -1.120083 -0.940995 17 7 0 0.000037 0.000024 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6189315 4.6182556 4.6180796 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1101036860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.596067 -0.589147 0.194265 -0.509776 Ang=-106.82 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273647 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000055165 -0.000092782 -0.000010813 2 1 0.000013149 0.000029569 0.000010903 3 1 0.000066925 -0.000008282 0.000074810 4 1 -0.000040799 0.000009781 0.000007011 5 6 -0.000054854 0.000064465 0.000041529 6 1 -0.000070394 0.000001246 -0.000047224 7 1 -0.000044922 0.000000444 0.000008238 8 1 -0.000003063 -0.000046874 -0.000009202 9 6 0.000038606 0.000123720 0.000043114 10 1 0.000026087 -0.000033664 0.000003288 11 1 -0.000016153 -0.000023126 0.000005184 12 1 0.000011246 -0.000074471 -0.000010177 13 6 -0.000013410 0.000077141 -0.000095277 14 1 0.000001807 0.000011351 0.000032104 15 1 0.000023579 -0.000066778 -0.000024928 16 1 0.000061197 0.000022617 -0.000092366 17 7 0.000056164 0.000005643 0.000063806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123720 RMS 0.000047377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192646 RMS 0.000047619 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.75D-06 DEPred=-8.97D-07 R= 8.64D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.2426D-01 6.8739D-02 Trust test= 8.64D+00 RLast= 2.29D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00240 0.00448 0.04709 Eigenvalues --- 0.04735 0.04768 0.05707 0.05819 0.05821 Eigenvalues --- 0.05821 0.05824 0.05824 0.05847 0.06125 Eigenvalues --- 0.11538 0.14468 0.14622 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16667 0.18617 0.28222 Eigenvalues --- 0.28521 0.29317 0.34720 0.36376 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37423 0.37814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.28763855D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41912 0.56606 0.01691 -0.00209 Iteration 1 RMS(Cart)= 0.00175336 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00002 0.00009 -0.00005 0.00003 2.06006 R2 2.06004 0.00004 0.00007 -0.00001 0.00006 2.06009 R3 2.06005 0.00000 0.00009 -0.00008 0.00001 2.06006 R4 2.85208 0.00005 0.00045 -0.00031 0.00014 2.85222 R5 2.06006 -0.00001 0.00010 -0.00011 0.00000 2.06005 R6 2.06008 0.00001 0.00008 -0.00005 0.00003 2.06011 R7 2.06004 0.00003 0.00009 -0.00004 0.00005 2.06009 R8 2.85192 0.00017 0.00035 -0.00001 0.00034 2.85227 R9 2.06006 0.00002 0.00009 -0.00006 0.00004 2.06009 R10 2.06010 -0.00001 0.00007 -0.00008 0.00000 2.06010 R11 2.06006 0.00002 0.00007 -0.00002 0.00004 2.06010 R12 2.85226 0.00005 0.00024 -0.00008 0.00017 2.85242 R13 2.06009 0.00001 0.00007 -0.00005 0.00003 2.06012 R14 2.06010 0.00002 0.00012 -0.00009 0.00002 2.06012 R15 2.05999 0.00004 0.00015 -0.00010 0.00005 2.06004 R16 2.85188 0.00019 0.00053 -0.00020 0.00033 2.85221 A1 1.92104 -0.00002 -0.00016 0.00007 -0.00009 1.92095 A2 1.92059 0.00004 -0.00004 0.00023 0.00019 1.92078 A3 1.90069 -0.00006 -0.00008 -0.00021 -0.00029 1.90040 A4 1.92035 0.00002 0.00009 0.00015 0.00024 1.92059 A5 1.90043 0.00004 0.00002 0.00001 0.00003 1.90046 A6 1.90037 -0.00002 0.00017 -0.00025 -0.00009 1.90028 A7 1.92066 -0.00006 -0.00010 0.00010 0.00001 1.92067 A8 1.92082 -0.00005 0.00001 -0.00018 -0.00017 1.92065 A9 1.90041 0.00010 -0.00004 0.00025 0.00020 1.90062 A10 1.92039 -0.00001 0.00025 -0.00022 0.00003 1.92042 A11 1.90023 0.00007 0.00013 0.00000 0.00013 1.90036 A12 1.90096 -0.00005 -0.00025 0.00006 -0.00020 1.90076 A13 1.92045 0.00003 0.00011 0.00012 0.00023 1.92069 A14 1.92058 0.00001 0.00047 -0.00054 -0.00007 1.92050 A15 1.90046 -0.00001 -0.00012 0.00003 -0.00009 1.90037 A16 1.92045 0.00004 0.00021 -0.00004 0.00017 1.92062 A17 1.90054 0.00001 -0.00019 0.00023 0.00004 1.90057 A18 1.90100 -0.00008 -0.00050 0.00022 -0.00028 1.90072 A19 1.92042 0.00003 0.00008 0.00005 0.00013 1.92055 A20 1.92048 -0.00002 0.00008 0.00004 0.00012 1.92060 A21 1.90091 -0.00005 -0.00022 0.00006 -0.00016 1.90075 A22 1.92076 -0.00007 -0.00002 -0.00016 -0.00019 1.92057 A23 1.90092 -0.00004 -0.00013 -0.00011 -0.00025 1.90067 A24 1.89999 0.00015 0.00021 0.00013 0.00033 1.90033 A25 1.91073 0.00000 -0.00010 0.00011 0.00001 1.91074 A26 1.91073 -0.00006 0.00003 -0.00030 -0.00027 1.91046 A27 1.91052 0.00003 0.00014 -0.00011 0.00003 1.91055 A28 1.91047 0.00004 -0.00001 0.00016 0.00015 1.91062 A29 1.91063 -0.00002 0.00007 -0.00002 0.00005 1.91068 A30 1.91072 0.00000 -0.00013 0.00016 0.00003 1.91075 D1 -3.13390 -0.00002 -0.00324 -0.00081 -0.00405 -3.13796 D2 -1.03959 0.00000 -0.00329 -0.00073 -0.00402 -1.04361 D3 1.05490 -0.00001 -0.00335 -0.00078 -0.00413 1.05077 D4 -1.03898 -0.00006 -0.00347 -0.00085 -0.00431 -1.04329 D5 1.05534 -0.00004 -0.00351 -0.00077 -0.00428 1.05106 D6 -3.13336 -0.00005 -0.00357 -0.00082 -0.00439 -3.13775 D7 1.05493 -0.00002 -0.00325 -0.00081 -0.00405 1.05088 D8 -3.13394 0.00000 -0.00329 -0.00073 -0.00402 -3.13797 D9 -1.03945 -0.00002 -0.00335 -0.00078 -0.00414 -1.04359 D10 1.04545 -0.00004 -0.00028 0.00045 0.00017 1.04562 D11 -1.04902 0.00000 -0.00025 0.00065 0.00040 -1.04863 D12 3.13976 -0.00002 -0.00013 0.00037 0.00024 3.14000 D13 3.13964 -0.00001 -0.00034 0.00072 0.00037 3.14001 D14 1.04516 0.00003 -0.00032 0.00092 0.00060 1.04577 D15 -1.04924 0.00001 -0.00019 0.00064 0.00044 -1.04879 D16 -1.04937 -0.00001 -0.00011 0.00049 0.00038 -1.04899 D17 3.13935 0.00003 -0.00009 0.00069 0.00060 3.13995 D18 1.04495 0.00002 0.00004 0.00041 0.00044 1.04539 D19 1.04536 -0.00001 0.00200 -0.00027 0.00174 1.04709 D20 3.13983 -0.00002 0.00189 -0.00022 0.00168 3.14150 D21 -1.04901 -0.00001 0.00189 -0.00004 0.00185 -1.04717 D22 3.13950 0.00002 0.00195 0.00003 0.00199 3.14149 D23 -1.04921 0.00002 0.00185 0.00008 0.00193 -1.04728 D24 1.04513 0.00002 0.00184 0.00025 0.00210 1.04723 D25 -1.04922 0.00003 0.00180 0.00024 0.00205 -1.04717 D26 1.04525 0.00002 0.00170 0.00029 0.00199 1.04724 D27 3.13960 0.00003 0.00169 0.00047 0.00216 -3.14143 D28 3.14063 0.00004 0.00224 -0.00053 0.00170 -3.14085 D29 1.04619 0.00004 0.00223 -0.00059 0.00165 1.04784 D30 -1.04806 0.00000 0.00228 -0.00087 0.00141 -1.04665 D31 -1.04796 0.00003 0.00213 -0.00050 0.00163 -1.04633 D32 3.14079 0.00002 0.00212 -0.00056 0.00157 -3.14083 D33 1.04654 -0.00002 0.00217 -0.00084 0.00133 1.04787 D34 1.04651 0.00001 0.00214 -0.00069 0.00145 1.04796 D35 -1.04793 0.00000 0.00214 -0.00074 0.00139 -1.04654 D36 3.14101 -0.00004 0.00219 -0.00103 0.00116 -3.14102 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006554 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-8.541294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321609 -0.531224 0.000052 2 1 0 0.768464 -0.519901 0.003557 3 1 0 -0.693213 -1.036961 0.891443 4 1 0 -0.687310 -1.034766 -0.894995 5 6 0 -2.334299 0.891620 0.000314 6 1 0 -2.687133 0.374619 0.892845 7 1 0 -2.687167 1.923092 0.001889 8 1 0 -2.687690 0.377411 -0.893633 9 6 0 -0.321575 1.603270 1.232330 10 1 0 0.768519 1.597665 1.222452 11 1 0 -0.690104 2.629202 1.222887 12 1 0 -0.689778 1.082122 2.116228 13 6 0 -0.322088 1.603045 -1.232582 14 1 0 -0.690034 2.629198 -1.223002 15 1 0 0.768030 1.596970 -1.223771 16 1 0 -0.691444 1.081942 -2.115989 17 7 0 -0.824945 0.891704 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090137 0.000000 3 H 1.090155 1.786671 0.000000 4 H 1.090138 1.786550 1.786449 0.000000 5 C 2.464834 3.408744 2.684529 2.687958 0.000000 6 H 2.685765 3.678607 2.443006 3.030186 1.090134 7 H 3.408744 4.231974 3.678189 3.681407 1.090162 8 H 2.687495 3.681728 3.027356 2.448626 1.090155 9 C 2.464665 2.684385 2.687962 3.408593 2.464825 10 H 2.686039 2.443315 3.031086 3.678683 3.408753 11 H 3.408725 3.678456 3.681117 4.232033 2.686495 12 H 2.686379 3.025942 2.447575 3.680854 2.686602 13 C 2.464647 2.687795 3.408643 2.684287 2.464782 14 H 3.408792 3.680827 4.232211 3.678618 2.686873 15 H 2.685938 2.446933 3.680619 3.025251 3.408863 16 H 2.686394 3.031453 3.678913 2.443624 2.685877 17 N 1.509328 2.128754 2.128807 2.128663 1.509354 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786480 1.786362 0.000000 9 C 2.687135 2.685571 3.408951 0.000000 10 H 3.680491 3.679326 4.232282 1.090154 0.000000 11 H 3.029884 2.444931 3.679751 1.090156 1.786520 12 H 2.446763 3.027742 3.680697 1.090158 1.786408 13 C 3.408798 2.686995 2.685728 2.464912 2.686381 14 H 3.680806 2.446933 3.028144 2.686437 3.028478 15 H 4.232299 3.680622 3.679444 2.686952 2.446223 16 H 3.679152 3.029166 2.444486 3.408786 3.680034 17 N 2.128929 2.128764 2.129050 1.509438 2.128839 11 12 13 14 15 11 H 0.000000 12 H 1.786481 0.000000 13 C 2.686590 3.408971 0.000000 14 H 2.445890 3.680204 1.090168 0.000000 15 H 3.029488 3.680471 1.090170 1.786461 0.000000 16 H 3.679961 4.232217 1.090128 1.786457 1.786440 17 N 2.128989 2.129097 1.509327 2.129028 2.128972 16 17 16 H 0.000000 17 N 2.128689 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 -0.244231 0.652468 1.338893 2 1 0 -0.648193 1.651798 1.175943 3 1 0 -0.956435 0.048312 1.901210 4 1 0 0.700891 0.714765 1.878583 5 6 0 0.555210 -1.387737 0.210237 6 1 0 -0.165426 -1.973555 0.781105 7 1 0 0.726356 -1.850299 -0.761976 8 1 0 1.494339 -1.313106 0.758786 9 6 0 -1.300442 -0.088374 -0.761141 10 1 0 -1.692681 0.918189 -0.907479 11 1 0 -1.113528 -0.560516 -1.725809 12 1 0 -2.007576 -0.684573 -0.184121 13 6 0 0.989373 0.823667 -0.787935 14 1 0 1.158412 0.344989 -1.752694 15 1 0 0.579746 1.823395 -0.933607 16 1 0 1.924301 0.880638 -0.230221 17 7 0 0.000047 -0.000026 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180308 4.6179134 4.6173502 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0968618830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.851426 -0.285286 0.194343 -0.394861 Ang= -63.27 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181280843 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 -0.000046533 -0.000026183 -0.000000565 2 1 0.000002378 -0.000060900 -0.000043652 3 1 0.000033424 0.000002047 0.000017694 4 1 0.000042548 -0.000054729 -0.000016796 5 6 -0.000015543 -0.000002980 0.000002262 6 1 0.000015238 0.000029131 0.000009363 7 1 -0.000020296 -0.000004441 -0.000050878 8 1 -0.000024394 0.000006348 -0.000009903 9 6 0.000005061 0.000022914 0.000022329 10 1 -0.000013494 0.000017753 0.000001620 11 1 0.000041000 -0.000027633 -0.000020077 12 1 -0.000041112 -0.000006289 -0.000001725 13 6 0.000049254 0.000023207 -0.000005634 14 1 -0.000024454 -0.000007765 0.000023896 15 1 -0.000002259 -0.000011328 0.000022822 16 1 -0.000017825 0.000004632 -0.000045833 17 7 0.000017007 0.000096216 0.000095076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096216 RMS 0.000031995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142373 RMS 0.000028662 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.20D-06 DEPred=-8.54D-07 R= 8.42D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2426D-01 4.3723D-02 Trust test= 8.42D+00 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00115 0.00230 0.00241 0.00438 0.04709 Eigenvalues --- 0.04735 0.04978 0.05535 0.05821 0.05821 Eigenvalues --- 0.05822 0.05823 0.05825 0.05861 0.06880 Eigenvalues --- 0.12830 0.14444 0.14674 0.15631 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16839 0.21842 0.28239 Eigenvalues --- 0.28626 0.34755 0.35565 0.36108 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37808 0.39716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.10766348D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.07501 0.36256 0.68043 0.03842 -0.00641 Iteration 1 RMS(Cart)= 0.00113043 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00000 0.00008 -0.00012 -0.00003 2.06003 R2 2.06009 0.00000 0.00003 -0.00004 0.00000 2.06009 R3 2.06006 0.00002 0.00011 -0.00015 -0.00004 2.06002 R4 2.85222 0.00014 0.00044 -0.00053 -0.00009 2.85213 R5 2.06005 -0.00001 0.00014 -0.00022 -0.00008 2.05997 R6 2.06011 0.00000 0.00008 -0.00011 -0.00003 2.06007 R7 2.06009 0.00001 0.00007 -0.00009 -0.00002 2.06008 R8 2.85227 0.00004 0.00012 -0.00005 0.00007 2.85234 R9 2.06009 -0.00001 0.00009 -0.00013 -0.00005 2.06004 R10 2.06010 -0.00004 0.00011 -0.00019 -0.00008 2.06001 R11 2.06010 0.00001 0.00005 -0.00005 0.00000 2.06010 R12 2.85242 0.00000 0.00017 -0.00020 -0.00003 2.85240 R13 2.06012 0.00000 0.00007 -0.00010 -0.00003 2.06009 R14 2.06012 -0.00001 0.00013 -0.00020 -0.00007 2.06005 R15 2.06004 0.00004 0.00014 -0.00019 -0.00004 2.06000 R16 2.85221 0.00001 0.00034 -0.00045 -0.00011 2.85210 A1 1.92095 -0.00003 -0.00012 0.00010 -0.00002 1.92093 A2 1.92078 -0.00008 -0.00027 0.00028 0.00001 1.92079 A3 1.90040 0.00006 0.00023 -0.00032 -0.00009 1.90031 A4 1.92059 -0.00002 -0.00016 0.00030 0.00014 1.92073 A5 1.90046 0.00000 0.00002 0.00001 0.00003 1.90049 A6 1.90028 0.00008 0.00032 -0.00039 -0.00007 1.90021 A7 1.92067 0.00000 -0.00015 0.00023 0.00008 1.92075 A8 1.92065 0.00001 0.00017 -0.00029 -0.00013 1.92052 A9 1.90062 -0.00003 -0.00024 0.00041 0.00017 1.90078 A10 1.92042 -0.00004 0.00025 -0.00050 -0.00025 1.92017 A11 1.90036 0.00003 0.00004 0.00001 0.00005 1.90041 A12 1.90076 0.00003 -0.00007 0.00015 0.00009 1.90085 A13 1.92069 -0.00002 -0.00014 0.00018 0.00004 1.92073 A14 1.92050 0.00002 0.00062 -0.00098 -0.00036 1.92014 A15 1.90037 0.00002 -0.00003 0.00008 0.00006 1.90043 A16 1.92062 0.00002 0.00006 -0.00007 -0.00001 1.92061 A17 1.90057 -0.00001 -0.00024 0.00040 0.00015 1.90073 A18 1.90072 -0.00003 -0.00028 0.00041 0.00013 1.90085 A19 1.92055 0.00003 -0.00006 0.00014 0.00008 1.92063 A20 1.92060 0.00000 -0.00005 0.00006 0.00001 1.92061 A21 1.90075 -0.00006 -0.00007 0.00000 -0.00007 1.90068 A22 1.92057 0.00001 0.00014 -0.00023 -0.00009 1.92049 A23 1.90067 -0.00002 0.00011 -0.00023 -0.00012 1.90055 A24 1.90033 0.00005 -0.00007 0.00027 0.00019 1.90052 A25 1.91074 0.00000 -0.00013 0.00022 0.00009 1.91083 A26 1.91046 0.00001 0.00033 -0.00051 -0.00018 1.91028 A27 1.91055 0.00001 0.00014 -0.00019 -0.00006 1.91049 A28 1.91062 0.00000 -0.00017 0.00029 0.00012 1.91074 A29 1.91068 -0.00001 0.00003 -0.00009 -0.00006 1.91062 A30 1.91075 -0.00001 -0.00019 0.00028 0.00009 1.91084 D1 -3.13796 -0.00002 0.00035 -0.00249 -0.00214 -3.14009 D2 -1.04361 -0.00001 0.00026 -0.00231 -0.00205 -1.04566 D3 1.05077 -0.00002 0.00031 -0.00239 -0.00208 1.04868 D4 -1.04329 -0.00003 0.00036 -0.00255 -0.00219 -1.04548 D5 1.05106 -0.00002 0.00027 -0.00237 -0.00211 1.04895 D6 -3.13775 -0.00002 0.00031 -0.00246 -0.00214 -3.13989 D7 1.05088 0.00000 0.00036 -0.00241 -0.00206 1.04882 D8 -3.13797 0.00000 0.00027 -0.00223 -0.00197 -3.13993 D9 -1.04359 0.00000 0.00031 -0.00232 -0.00200 -1.04559 D10 1.04562 0.00002 -0.00044 0.00245 0.00201 1.04763 D11 -1.04863 0.00001 -0.00066 0.00276 0.00210 -1.04652 D12 3.14000 0.00002 -0.00034 0.00230 0.00196 -3.14123 D13 3.14001 0.00002 -0.00074 0.00298 0.00224 -3.14094 D14 1.04577 0.00001 -0.00096 0.00329 0.00233 1.04810 D15 -1.04879 0.00003 -0.00064 0.00282 0.00219 -1.04661 D16 -1.04899 0.00001 -0.00046 0.00247 0.00201 -1.04698 D17 3.13995 0.00000 -0.00068 0.00278 0.00211 -3.14113 D18 1.04539 0.00002 -0.00035 0.00232 0.00196 1.04735 D19 1.04709 0.00000 0.00063 -0.00171 -0.00108 1.04602 D20 3.14150 0.00001 0.00057 -0.00157 -0.00100 3.14050 D21 -1.04717 -0.00001 0.00038 -0.00133 -0.00095 -1.04812 D22 3.14149 -0.00001 0.00031 -0.00120 -0.00090 3.14059 D23 -1.04728 -0.00001 0.00024 -0.00107 -0.00082 -1.04811 D24 1.04723 -0.00002 0.00006 -0.00083 -0.00077 1.04646 D25 -1.04717 -0.00001 0.00006 -0.00081 -0.00075 -1.04792 D26 1.04724 -0.00001 0.00000 -0.00067 -0.00067 1.04657 D27 -3.14143 -0.00003 -0.00018 -0.00044 -0.00062 3.14113 D28 -3.14085 -0.00001 0.00087 -0.00120 -0.00033 -3.14118 D29 1.04784 0.00000 0.00093 -0.00130 -0.00037 1.04747 D30 -1.04665 0.00001 0.00124 -0.00176 -0.00053 -1.04717 D31 -1.04633 -0.00002 0.00082 -0.00117 -0.00035 -1.04668 D32 -3.14083 -0.00001 0.00088 -0.00127 -0.00039 -3.14122 D33 1.04787 0.00000 0.00119 -0.00174 -0.00055 1.04733 D34 1.04796 0.00001 0.00102 -0.00143 -0.00041 1.04755 D35 -1.04654 0.00001 0.00108 -0.00153 -0.00045 -1.04699 D36 -3.14102 0.00002 0.00138 -0.00200 -0.00061 3.14156 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-4.847190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321511 -0.531092 -0.000173 2 1 0 0.768546 -0.519542 0.001282 3 1 0 -0.691321 -1.036429 0.892189 4 1 0 -0.688792 -1.035031 -0.894322 5 6 0 -2.334385 0.891621 0.000099 6 1 0 -2.687490 0.376275 0.893425 7 1 0 -2.687323 1.923051 -0.000474 8 1 0 -2.687727 0.375809 -0.892932 9 6 0 -0.321652 1.602909 1.232546 10 1 0 0.768417 1.596402 1.223279 11 1 0 -0.689357 2.629090 1.223115 12 1 0 -0.690411 1.082004 2.116353 13 6 0 -0.322087 1.603264 -1.232385 14 1 0 -0.690426 2.629260 -1.222804 15 1 0 0.767991 1.597524 -1.223164 16 1 0 -0.690853 1.082159 -2.116007 17 7 0 -0.824994 0.891736 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090119 0.000000 3 H 1.090153 1.786644 0.000000 4 H 1.090116 1.786525 1.786513 0.000000 5 C 2.464909 3.408748 2.685677 2.686996 0.000000 6 H 2.686948 3.680026 2.445491 3.030283 1.090090 7 H 3.408796 4.231937 3.679591 3.680127 1.090144 8 H 2.686721 3.680638 3.027658 2.446673 1.090145 9 C 2.464458 2.685021 2.686745 3.408384 2.464945 10 H 2.685333 2.443460 3.028574 3.678605 3.408852 11 H 3.408591 3.678619 3.680427 4.231940 2.687134 12 H 2.686605 3.027710 2.446699 3.680489 2.686528 13 C 2.464513 2.686581 3.408537 2.685024 2.464710 14 H 3.408629 3.679937 4.232076 3.678984 2.686537 15 H 2.685838 2.445657 3.679948 3.026664 3.408725 16 H 2.686215 3.029555 3.679356 2.444383 2.686151 17 N 1.509283 2.128632 2.128788 2.128554 1.509391 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786357 1.786181 0.000000 9 C 2.686414 2.686862 3.409068 0.000000 10 H 3.679784 3.680545 4.232391 1.090128 0.000000 11 H 3.029259 2.446943 3.680818 1.090112 1.786491 12 H 2.445799 3.029187 3.680188 1.090156 1.786160 13 C 3.408768 2.685928 2.686657 2.464931 2.686919 14 H 3.680031 2.445489 3.029203 2.686659 3.029577 15 H 4.232227 3.679691 3.680167 2.686608 2.446443 16 H 3.679880 3.027949 2.445884 3.408856 3.680319 17 N 2.129050 2.128822 2.129139 1.509424 2.128848 11 12 13 14 15 11 H 0.000000 12 H 1.786436 0.000000 13 C 2.686389 3.409020 0.000000 14 H 2.445919 3.680214 1.090153 0.000000 15 H 3.028575 3.680363 1.090132 1.786465 0.000000 16 H 3.680046 4.232361 1.090104 1.786430 1.786336 17 N 2.129056 2.129175 1.509267 2.128915 2.128801 16 17 16 H 0.000000 17 N 2.128760 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 -0.555191 0.475108 1.320523 2 1 0 -1.363040 1.181749 1.129741 3 1 0 -0.933252 -0.384498 1.874221 4 1 0 0.241565 0.961365 1.883628 5 6 0 1.119324 -0.981765 0.248472 6 1 0 0.726960 -1.830194 0.809287 7 1 0 1.513365 -1.317855 -0.710794 8 1 0 1.903488 -0.486053 0.820987 9 6 0 -1.093936 -0.673957 -0.792048 10 1 0 -1.897043 0.042634 -0.964955 11 1 0 -0.683782 -1.012440 -1.743651 12 1 0 -1.469135 -1.524827 -0.223114 13 6 0 0.529721 1.180602 -0.776872 14 1 0 0.927801 0.827420 -1.728306 15 1 0 -0.285469 1.883207 -0.950652 16 1 0 1.318450 1.659753 -0.196657 17 7 0 0.000083 -0.000027 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185872 4.6179501 4.6170215 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0992397497 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972080 0.005508 0.014406 -0.234142 Ang= 27.14 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181283149 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000028345 0.000005792 -0.000079173 2 1 0.000029384 -0.000068344 0.000047738 3 1 0.000067621 -0.000013841 0.000001988 4 1 -0.000037122 -0.000059903 -0.000011586 5 6 -0.000050154 0.000052688 -0.000080853 6 1 0.000045580 0.000000575 0.000048500 7 1 0.000016625 0.000023006 0.000058893 8 1 0.000000912 -0.000050466 -0.000019247 9 6 0.000021062 0.000046051 0.000083776 10 1 0.000004482 0.000008159 -0.000071133 11 1 -0.000027907 0.000028135 -0.000031166 12 1 -0.000074381 -0.000024814 -0.000069144 13 6 0.000023456 0.000012723 0.000012192 14 1 0.000033957 0.000009424 0.000004015 15 1 0.000044952 0.000044554 -0.000033713 16 1 -0.000011420 -0.000007287 -0.000069973 17 7 -0.000058704 -0.000006451 0.000208887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208887 RMS 0.000051621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139014 RMS 0.000043980 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.31D-06 DEPred=-4.85D-07 R= 4.76D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 4.2426D-01 2.8117D-02 Trust test= 4.76D+00 RLast= 9.37D-03 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00165 0.00228 0.00253 0.00491 0.04726 Eigenvalues --- 0.04784 0.04989 0.05698 0.05791 0.05820 Eigenvalues --- 0.05822 0.05823 0.05841 0.06804 0.06939 Eigenvalues --- 0.11967 0.14462 0.14875 0.15504 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16910 0.21232 0.24069 0.28344 Eigenvalues --- 0.28840 0.33386 0.35487 0.36563 0.37192 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37414 0.39956 0.57335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.44001281D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43453 -0.12274 0.17124 0.51666 0.00031 Iteration 1 RMS(Cart)= 0.00062311 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00003 0.00007 -0.00001 0.00005 2.06008 R2 2.06009 -0.00002 0.00001 -0.00003 -0.00001 2.06008 R3 2.06002 0.00005 0.00009 -0.00002 0.00007 2.06009 R4 2.85213 0.00014 0.00032 -0.00009 0.00022 2.85236 R5 2.05997 0.00002 0.00013 -0.00006 0.00007 2.06004 R6 2.06007 0.00002 0.00006 -0.00002 0.00004 2.06012 R7 2.06008 0.00004 0.00005 0.00001 0.00006 2.06013 R8 2.85234 -0.00001 -0.00001 -0.00001 -0.00002 2.85232 R9 2.06004 0.00000 0.00008 -0.00005 0.00003 2.06007 R10 2.06001 0.00004 0.00011 -0.00002 0.00009 2.06011 R11 2.06010 -0.00002 0.00002 -0.00004 -0.00001 2.06008 R12 2.85240 -0.00007 0.00007 -0.00011 -0.00004 2.85236 R13 2.06009 0.00000 0.00006 -0.00004 0.00002 2.06010 R14 2.06005 0.00004 0.00012 -0.00005 0.00008 2.06013 R15 2.06000 0.00006 0.00012 -0.00004 0.00008 2.06007 R16 2.85210 0.00013 0.00027 -0.00003 0.00024 2.85235 A1 1.92093 -0.00009 -0.00006 -0.00019 -0.00025 1.92068 A2 1.92079 -0.00003 -0.00017 0.00030 0.00014 1.92093 A3 1.90031 0.00009 0.00018 0.00005 0.00023 1.90054 A4 1.92073 -0.00003 -0.00016 0.00002 -0.00014 1.92059 A5 1.90049 0.00003 -0.00003 0.00001 -0.00002 1.90047 A6 1.90021 0.00003 0.00025 -0.00019 0.00006 1.90026 A7 1.92075 0.00002 -0.00013 0.00005 -0.00008 1.92067 A8 1.92052 0.00003 0.00021 -0.00007 0.00014 1.92066 A9 1.90078 -0.00009 -0.00028 -0.00012 -0.00041 1.90037 A10 1.92017 0.00005 0.00036 0.00004 0.00040 1.92057 A11 1.90041 -0.00001 -0.00001 -0.00011 -0.00012 1.90029 A12 1.90085 0.00001 -0.00015 0.00021 0.00006 1.90091 A13 1.92073 0.00004 -0.00008 0.00019 0.00010 1.92083 A14 1.92014 0.00010 0.00068 -0.00024 0.00044 1.92058 A15 1.90043 -0.00005 -0.00008 -0.00007 -0.00015 1.90028 A16 1.92061 0.00005 0.00008 -0.00001 0.00007 1.92068 A17 1.90073 -0.00003 -0.00029 0.00012 -0.00017 1.90056 A18 1.90085 -0.00012 -0.00033 0.00002 -0.00030 1.90054 A19 1.92063 -0.00005 -0.00006 -0.00016 -0.00022 1.92041 A20 1.92061 -0.00002 -0.00001 0.00001 0.00000 1.92061 A21 1.90068 -0.00001 -0.00005 0.00007 0.00002 1.90070 A22 1.92049 -0.00004 0.00016 -0.00014 0.00003 1.92051 A23 1.90055 0.00007 0.00013 0.00007 0.00020 1.90075 A24 1.90052 0.00004 -0.00016 0.00015 -0.00002 1.90050 A25 1.91083 -0.00002 -0.00015 0.00011 -0.00004 1.91079 A26 1.91028 0.00007 0.00032 0.00000 0.00032 1.91060 A27 1.91049 -0.00002 0.00014 -0.00011 0.00003 1.91052 A28 1.91074 -0.00005 -0.00018 -0.00013 -0.00030 1.91044 A29 1.91062 0.00005 0.00006 0.00007 0.00013 1.91075 A30 1.91084 -0.00003 -0.00019 0.00005 -0.00014 1.91070 D1 -3.14009 0.00004 0.00114 -0.00074 0.00039 -3.13970 D2 -1.04566 0.00001 0.00102 -0.00083 0.00019 -1.04547 D3 1.04868 0.00000 0.00107 -0.00083 0.00024 1.04892 D4 -1.04548 0.00000 0.00115 -0.00094 0.00021 -1.04527 D5 1.04895 -0.00003 0.00103 -0.00103 0.00001 1.04896 D6 -3.13989 -0.00004 0.00108 -0.00103 0.00005 -3.13984 D7 1.04882 0.00000 0.00108 -0.00103 0.00006 1.04888 D8 -3.13993 -0.00003 0.00097 -0.00111 -0.00014 -3.14008 D9 -1.04559 -0.00004 0.00102 -0.00111 -0.00010 -1.04569 D10 1.04763 0.00002 -0.00157 0.00034 -0.00123 1.04640 D11 -1.04652 -0.00002 -0.00176 0.00035 -0.00141 -1.04793 D12 -3.14123 0.00002 -0.00145 0.00032 -0.00113 3.14083 D13 -3.14094 -0.00002 -0.00190 0.00027 -0.00163 3.14062 D14 1.04810 -0.00006 -0.00209 0.00027 -0.00181 1.04628 D15 -1.04661 -0.00002 -0.00178 0.00025 -0.00154 -1.04814 D16 -1.04698 0.00003 -0.00157 0.00038 -0.00118 -1.04816 D17 -3.14113 -0.00001 -0.00175 0.00038 -0.00137 3.14069 D18 1.04735 0.00003 -0.00145 0.00036 -0.00109 1.04626 D19 1.04602 0.00001 0.00116 -0.00065 0.00051 1.04653 D20 3.14050 0.00000 0.00106 -0.00059 0.00047 3.14098 D21 -1.04812 0.00001 0.00091 -0.00055 0.00036 -1.04775 D22 3.14059 0.00001 0.00084 -0.00039 0.00045 3.14104 D23 -1.04811 0.00000 0.00074 -0.00033 0.00041 -1.04770 D24 1.04646 0.00001 0.00059 -0.00030 0.00030 1.04676 D25 -1.04792 -0.00001 0.00057 -0.00032 0.00025 -1.04767 D26 1.04657 -0.00002 0.00047 -0.00026 0.00021 1.04678 D27 3.14113 -0.00001 0.00033 -0.00023 0.00010 3.14123 D28 -3.14118 -0.00001 0.00104 -0.00083 0.00021 -3.14097 D29 1.04747 0.00000 0.00110 -0.00094 0.00016 1.04763 D30 -1.04717 0.00005 0.00140 -0.00086 0.00054 -1.04663 D31 -1.04668 -0.00003 0.00101 -0.00094 0.00007 -1.04661 D32 -3.14122 -0.00003 0.00107 -0.00105 0.00002 -3.14120 D33 1.04733 0.00002 0.00137 -0.00097 0.00040 1.04772 D34 1.04755 -0.00001 0.00119 -0.00098 0.00021 1.04776 D35 -1.04699 -0.00001 0.00125 -0.00109 0.00016 -1.04683 D36 3.14156 0.00004 0.00154 -0.00100 0.00054 -3.14109 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.339131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321538 -0.531319 -0.000122 2 1 0 0.768550 -0.520119 0.001635 3 1 0 -0.691495 -1.036592 0.892208 4 1 0 -0.688887 -1.035346 -0.894242 5 6 0 -2.334312 0.891632 0.000225 6 1 0 -2.686951 0.375192 0.893147 7 1 0 -2.687077 1.923144 0.001287 8 1 0 -2.687837 0.376822 -0.893350 9 6 0 -0.321874 1.603203 1.232415 10 1 0 0.768212 1.597142 1.222947 11 1 0 -0.690124 2.629238 1.222701 12 1 0 -0.690706 1.082150 2.116095 13 6 0 -0.321871 1.603215 -1.232485 14 1 0 -0.689947 2.629313 -1.222834 15 1 0 0.768248 1.597437 -1.223442 16 1 0 -0.690839 1.082230 -2.116143 17 7 0 -0.824929 0.891667 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 H 1.090148 1.786504 0.000000 4 H 1.090155 1.786666 1.786452 0.000000 5 C 2.464964 3.408929 2.685615 2.687143 0.000000 6 H 2.686051 3.679248 2.444377 3.029297 1.090127 7 H 3.408837 4.232126 3.679148 3.680679 1.090166 8 H 2.687368 3.681319 3.028422 2.447452 1.090176 9 C 2.464819 2.685580 2.687168 3.408710 2.464656 10 H 2.685852 2.444258 3.029304 3.679078 3.408584 11 H 3.408852 3.679291 3.680697 4.232094 2.686461 12 H 2.686622 3.027810 2.446827 3.680478 2.686008 13 C 2.464742 2.687121 3.408742 2.685351 2.464922 14 H 3.408863 3.680416 4.232288 3.679361 2.686883 15 H 2.686215 2.446397 3.680344 3.027072 3.409017 16 H 2.686535 3.030235 3.679617 2.444826 2.686326 17 N 1.509402 2.128924 2.128873 2.128727 1.509383 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786498 1.786473 0.000000 9 C 2.686392 2.685558 3.408909 0.000000 10 H 3.679685 3.679368 4.232276 1.090144 0.000000 11 H 3.029298 2.445044 3.679932 1.090161 1.786608 12 H 2.445482 3.027405 3.680051 1.090149 1.786441 13 C 3.408805 2.686772 2.686418 2.464899 2.686534 14 H 3.680552 2.446564 3.028834 2.686377 3.028770 15 H 4.232285 3.680396 3.680134 2.686937 2.446389 16 H 3.679701 3.029128 2.445572 3.408869 3.680148 17 N 2.128771 2.128742 2.129199 1.509403 2.128731 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686312 3.408890 0.000000 14 H 2.445534 3.679967 1.090161 0.000000 15 H 3.029039 3.680567 1.090173 1.786365 0.000000 16 H 3.679825 4.232238 1.090145 1.786469 1.786418 17 N 2.128949 2.128929 1.509397 2.129049 2.129091 16 17 16 H 0.000000 17 N 2.128890 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 -0.643355 -1.177135 0.691942 2 1 0 -1.377306 -1.623241 0.020582 3 1 0 0.128532 -1.906129 0.939287 4 1 0 -1.132312 -0.827592 1.601435 5 6 0 1.021439 0.626613 0.917783 6 1 0 1.779651 -0.117528 1.162210 7 1 0 1.480284 1.474276 0.408477 8 1 0 0.521219 0.962750 1.826230 9 6 0 0.679766 -0.469003 -1.263367 10 1 0 -0.065769 -0.920074 -1.918444 11 1 0 1.140328 0.387870 -1.755406 12 1 0 1.441438 -1.203977 -1.002420 13 6 0 -1.057846 1.019468 -0.346368 14 1 0 -0.583738 1.864618 -0.845762 15 1 0 -1.790294 0.557398 -1.008551 16 1 0 -1.541941 1.351828 0.572111 17 7 0 -0.000018 0.000019 0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180368 4.6175132 4.6172161 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0933580639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.702240 -0.198019 0.252440 -0.635548 Ang= -90.79 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271996 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 -0.000039989 -0.000066641 -0.000050788 2 1 -0.000012596 0.000031718 -0.000007859 3 1 -0.000016402 0.000044464 0.000025472 4 1 0.000026340 0.000005708 -0.000017988 5 6 -0.000024363 0.000035517 -0.000020401 6 1 0.000002979 0.000031877 0.000033845 7 1 -0.000055229 0.000005477 -0.000006752 8 1 0.000051731 -0.000021852 -0.000005978 9 6 0.000057474 -0.000014007 0.000044661 10 1 0.000028937 0.000014972 -0.000002331 11 1 0.000007480 0.000030297 -0.000010407 12 1 -0.000057827 -0.000038400 -0.000032468 13 6 -0.000044718 0.000053878 0.000062830 14 1 0.000021807 0.000018900 -0.000025601 15 1 0.000020093 -0.000013991 0.000016169 16 1 -0.000004800 -0.000045462 -0.000048900 17 7 0.000039083 -0.000072455 0.000046496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072455 RMS 0.000035058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104246 RMS 0.000028174 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.12D-05 DEPred=-1.34D-08 R=-8.33D+02 Trust test=-8.33D+02 RLast= 4.61D-03 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00095 0.00234 0.00286 0.00687 0.04732 Eigenvalues --- 0.04824 0.05016 0.05556 0.05816 0.05822 Eigenvalues --- 0.05823 0.05837 0.05990 0.06307 0.06743 Eigenvalues --- 0.11823 0.14246 0.14743 0.15348 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16609 0.18632 0.21781 0.24023 0.28327 Eigenvalues --- 0.30775 0.34363 0.35998 0.36988 0.37198 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37344 0.37839 0.40668 0.76604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.39310935D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.23156 0.33554 -0.37741 0.24199 0.56832 Iteration 1 RMS(Cart)= 0.00104670 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00001 0.00002 -0.00004 -0.00002 2.06006 R2 2.06008 0.00000 0.00002 -0.00007 -0.00005 2.06003 R3 2.06009 0.00000 0.00003 -0.00005 -0.00001 2.06008 R4 2.85236 -0.00003 0.00015 -0.00040 -0.00025 2.85211 R5 2.06004 0.00002 0.00008 -0.00016 -0.00008 2.05996 R6 2.06012 0.00002 0.00003 -0.00003 -0.00001 2.06011 R7 2.06013 0.00000 0.00000 0.00003 0.00003 2.06016 R8 2.85232 0.00002 0.00000 -0.00008 -0.00008 2.85224 R9 2.06007 0.00003 0.00005 -0.00010 -0.00005 2.06002 R10 2.06011 0.00003 0.00003 0.00000 0.00004 2.06014 R11 2.06008 0.00001 0.00003 -0.00011 -0.00008 2.06001 R12 2.85236 0.00001 0.00010 -0.00040 -0.00031 2.85205 R13 2.06010 0.00001 0.00004 -0.00011 -0.00006 2.06004 R14 2.06013 0.00002 0.00006 -0.00010 -0.00004 2.06009 R15 2.06007 0.00006 0.00006 -0.00006 0.00000 2.06007 R16 2.85235 0.00000 0.00007 -0.00008 -0.00001 2.85233 A1 1.92068 0.00004 0.00013 -0.00055 -0.00042 1.92026 A2 1.92093 0.00000 -0.00030 0.00096 0.00066 1.92159 A3 1.90054 -0.00005 0.00002 -0.00001 0.00002 1.90055 A4 1.92059 0.00004 -0.00005 0.00015 0.00010 1.92068 A5 1.90047 -0.00006 -0.00001 -0.00007 -0.00009 1.90038 A6 1.90026 0.00003 0.00022 -0.00050 -0.00028 1.89998 A7 1.92067 -0.00003 -0.00007 0.00004 -0.00003 1.92064 A8 1.92066 0.00004 0.00011 -0.00020 -0.00009 1.92057 A9 1.90037 -0.00002 0.00002 -0.00041 -0.00039 1.89998 A10 1.92057 0.00000 0.00004 0.00026 0.00029 1.92086 A11 1.90029 0.00010 0.00008 -0.00006 0.00002 1.90031 A12 1.90091 -0.00009 -0.00019 0.00038 0.00019 1.90110 A13 1.92083 -0.00001 -0.00017 0.00056 0.00038 1.92122 A14 1.92058 0.00005 0.00035 -0.00056 -0.00021 1.92037 A15 1.90028 0.00003 0.00004 -0.00016 -0.00012 1.90016 A16 1.92068 0.00004 0.00003 0.00000 0.00003 1.92070 A17 1.90056 0.00001 -0.00016 0.00037 0.00021 1.90077 A18 1.90054 -0.00010 -0.00009 -0.00021 -0.00030 1.90025 A19 1.92041 -0.00001 0.00011 -0.00056 -0.00045 1.91996 A20 1.92061 -0.00001 -0.00002 0.00005 0.00003 1.92064 A21 1.90070 0.00006 -0.00008 0.00044 0.00037 1.90107 A22 1.92051 0.00001 0.00015 -0.00051 -0.00036 1.92015 A23 1.90075 -0.00004 -0.00002 0.00019 0.00017 1.90091 A24 1.90050 -0.00001 -0.00015 0.00041 0.00026 1.90076 A25 1.91079 0.00000 -0.00012 0.00025 0.00013 1.91092 A26 1.91060 0.00000 0.00008 -0.00002 0.00006 1.91066 A27 1.91052 -0.00001 0.00012 -0.00037 -0.00025 1.91027 A28 1.91044 0.00001 0.00005 -0.00033 -0.00028 1.91015 A29 1.91075 0.00000 -0.00005 0.00027 0.00022 1.91097 A30 1.91070 0.00001 -0.00009 0.00021 0.00012 1.91082 D1 -3.13970 0.00000 0.00076 -0.00160 -0.00083 -3.14053 D2 -1.04547 0.00000 0.00081 -0.00186 -0.00106 -1.04653 D3 1.04892 0.00001 0.00082 -0.00185 -0.00103 1.04789 D4 -1.04527 -0.00002 0.00092 -0.00231 -0.00138 -1.04666 D5 1.04896 -0.00001 0.00096 -0.00258 -0.00161 1.04735 D6 -3.13984 -0.00001 0.00098 -0.00256 -0.00158 -3.14142 D7 1.04888 0.00001 0.00098 -0.00246 -0.00148 1.04740 D8 -3.14008 0.00001 0.00102 -0.00273 -0.00171 3.14140 D9 -1.04569 0.00002 0.00104 -0.00272 -0.00168 -1.04737 D10 1.04640 0.00001 -0.00041 0.00182 0.00140 1.04781 D11 -1.04793 0.00001 -0.00047 0.00190 0.00142 -1.04651 D12 3.14083 0.00000 -0.00037 0.00169 0.00132 -3.14104 D13 3.14062 0.00002 -0.00044 0.00159 0.00115 -3.14142 D14 1.04628 0.00002 -0.00049 0.00166 0.00117 1.04745 D15 -1.04814 0.00000 -0.00039 0.00145 0.00106 -1.04708 D16 -1.04816 0.00003 -0.00045 0.00208 0.00163 -1.04653 D17 3.14069 0.00003 -0.00051 0.00216 0.00165 -3.14085 D18 1.04626 0.00001 -0.00041 0.00195 0.00154 1.04781 D19 1.04653 0.00000 0.00058 -0.00173 -0.00115 1.04538 D20 3.14098 -0.00001 0.00052 -0.00164 -0.00112 3.13986 D21 -1.04775 0.00000 0.00044 -0.00139 -0.00095 -1.04870 D22 3.14104 0.00000 0.00030 -0.00093 -0.00063 3.14041 D23 -1.04770 0.00000 0.00024 -0.00084 -0.00060 -1.04830 D24 1.04676 0.00001 0.00016 -0.00059 -0.00043 1.04633 D25 -1.04767 -0.00001 0.00019 -0.00083 -0.00064 -1.04831 D26 1.04678 -0.00002 0.00012 -0.00074 -0.00062 1.04616 D27 3.14123 -0.00001 0.00005 -0.00049 -0.00045 3.14079 D28 -3.14097 0.00000 0.00083 -0.00230 -0.00147 3.14075 D29 1.04763 0.00001 0.00093 -0.00255 -0.00162 1.04601 D30 -1.04663 0.00000 0.00095 -0.00243 -0.00148 -1.04811 D31 -1.04661 0.00000 0.00090 -0.00260 -0.00170 -1.04831 D32 -3.14120 0.00001 0.00100 -0.00285 -0.00185 3.14014 D33 1.04772 0.00000 0.00102 -0.00273 -0.00171 1.04602 D34 1.04776 -0.00002 0.00099 -0.00287 -0.00188 1.04588 D35 -1.04683 -0.00001 0.00109 -0.00312 -0.00203 -1.04886 D36 -3.14109 -0.00002 0.00111 -0.00300 -0.00189 3.14020 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003652 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-1.646945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321565 -0.531153 -0.000545 2 1 0 0.768513 -0.519922 0.000200 3 1 0 -0.690242 -1.036123 0.892452 4 1 0 -0.690407 -1.035194 -0.894033 5 6 0 -2.334312 0.891789 0.000387 6 1 0 -2.686454 0.376402 0.894061 7 1 0 -2.687000 1.923324 0.000527 8 1 0 -2.688215 0.375767 -0.892356 9 6 0 -0.322133 1.602893 1.232439 10 1 0 0.767925 1.595828 1.223548 11 1 0 -0.689830 2.629147 1.222810 12 1 0 -0.691684 1.081794 2.115743 13 6 0 -0.321719 1.603280 -1.232425 14 1 0 -0.690753 2.629007 -1.223845 15 1 0 0.768379 1.599023 -1.222536 16 1 0 -0.688906 1.081458 -2.116329 17 7 0 -0.824974 0.891688 -0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090136 0.000000 3 H 1.090120 1.786209 0.000000 4 H 1.090148 1.787066 1.786485 0.000000 5 C 2.464937 3.408878 2.686185 2.686201 0.000000 6 H 2.686387 3.679563 2.445423 3.028875 1.090083 7 H 3.408774 4.232023 3.679796 3.679599 1.090162 8 H 2.686795 3.680745 3.028345 2.445824 1.090191 9 C 2.464630 2.685938 2.686168 3.408374 2.464241 10 H 2.685040 2.443968 3.027051 3.678744 3.408177 11 H 3.408769 3.679426 3.680127 4.231834 2.686456 12 H 2.686496 3.028728 2.445816 3.679727 2.684969 13 C 2.464413 2.686253 3.408424 2.685514 2.465070 14 H 3.408720 3.680149 4.232245 3.679015 2.686626 15 H 2.686799 2.446428 3.680318 3.029038 3.409166 16 H 2.685515 3.027900 3.679254 2.444223 2.687716 17 N 1.509270 2.128812 2.128674 2.128403 1.509338 6 7 8 9 10 6 H 0.000000 7 H 1.786441 0.000000 8 H 1.786418 1.786665 0.000000 9 C 2.684920 2.685680 3.408657 0.000000 10 H 3.678084 3.679612 4.232081 1.090117 0.000000 11 H 3.028109 2.445577 3.680379 1.090179 1.786841 12 H 2.443193 3.027143 3.678759 1.090109 1.786253 13 C 3.408686 2.686475 2.687515 2.464865 2.686855 14 H 3.680025 2.445829 3.029328 2.687402 3.030667 15 H 4.232099 3.679769 3.681497 2.686287 2.446086 16 H 3.680998 3.030213 2.448130 3.408910 3.679907 17 N 2.128415 2.128712 2.129312 1.509242 2.128486 11 12 13 14 15 11 H 0.000000 12 H 1.786514 0.000000 13 C 2.686277 3.408673 0.000000 14 H 2.446655 3.680587 1.090127 0.000000 15 H 3.027746 3.680138 1.090152 1.786040 0.000000 16 H 3.680379 4.232072 1.090142 1.786460 1.786175 17 N 2.128974 2.128542 1.509390 2.129285 2.129190 16 17 16 H 0.000000 17 N 2.129074 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 -0.502513 -1.291033 0.598836 2 1 0 -1.222424 -1.740734 -0.085191 3 1 0 0.342433 -1.963764 0.746689 4 1 0 -0.979200 -1.074067 1.554931 5 6 0 0.999757 0.633830 0.936476 6 1 0 1.833019 -0.054088 1.080431 7 1 0 1.355792 1.564773 0.494845 8 1 0 0.512308 0.835058 1.890633 9 6 0 0.663389 -0.284684 -1.325310 10 1 0 -0.065809 -0.743469 -1.993249 11 1 0 1.021507 0.653416 -1.749821 12 1 0 1.499828 -0.964466 -1.162199 13 6 0 -1.160636 0.941908 -0.209980 14 1 0 -0.788223 1.871109 -0.641569 15 1 0 -1.875632 0.475893 -0.888244 16 1 0 -1.633437 1.139914 0.752134 17 7 0 -0.000021 0.000043 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193460 4.6176675 4.6171699 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1029986487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997615 -0.046881 -0.019922 -0.046587 Ang= -7.92 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273587 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 -0.000103969 -0.000068209 0.000105436 2 1 0.000017307 -0.000025736 -0.000082271 3 1 -0.000015371 -0.000011197 0.000008540 4 1 0.000072821 -0.000051554 -0.000018991 5 6 -0.000040015 0.000033394 -0.000042395 6 1 -0.000028052 -0.000036788 0.000023369 7 1 -0.000043655 -0.000004884 -0.000001312 8 1 0.000067719 0.000032344 -0.000018953 9 6 0.000099791 0.000013355 0.000025796 10 1 0.000015190 0.000081176 -0.000020419 11 1 0.000036441 0.000008788 -0.000012824 12 1 -0.000053091 -0.000011281 0.000043682 13 6 0.000053318 -0.000001042 -0.000114322 14 1 -0.000060981 0.000030124 0.000082510 15 1 0.000037354 -0.000022465 0.000077145 16 1 -0.000067618 -0.000010923 -0.000000975 17 7 0.000012811 0.000044899 -0.000054018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114322 RMS 0.000050027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137977 RMS 0.000046979 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.59D-06 DEPred=-1.65D-07 R= 9.66D+00 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.1213D-01 2.5147D-02 Trust test= 9.66D+00 RLast= 8.38D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00174 0.00258 0.00347 0.01069 0.04670 Eigenvalues --- 0.04797 0.04870 0.05435 0.05821 0.05822 Eigenvalues --- 0.05825 0.05975 0.06142 0.06247 0.07244 Eigenvalues --- 0.12412 0.14551 0.14963 0.15294 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16903 Eigenvalues --- 0.17417 0.20771 0.21751 0.24384 0.28440 Eigenvalues --- 0.29967 0.33361 0.36343 0.36865 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37314 0.37594 0.37698 0.38461 0.57923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.62549416D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24778 0.42510 0.26794 0.11873 -0.05955 Iteration 1 RMS(Cart)= 0.00076296 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00002 0.00000 0.00003 0.00003 2.06009 R2 2.06003 0.00002 0.00005 0.00002 0.00006 2.06009 R3 2.06008 0.00001 -0.00001 0.00004 0.00003 2.06011 R4 2.85211 0.00014 0.00013 0.00015 0.00028 2.85239 R5 2.05996 0.00005 0.00004 0.00006 0.00011 2.06006 R6 2.06011 0.00001 0.00000 0.00004 0.00004 2.06015 R7 2.06016 -0.00002 -0.00004 0.00002 -0.00002 2.06015 R8 2.85224 0.00004 0.00009 0.00010 0.00019 2.85242 R9 2.06002 0.00001 0.00003 0.00005 0.00008 2.06010 R10 2.06014 0.00000 -0.00005 0.00006 0.00001 2.06015 R11 2.06001 0.00006 0.00006 0.00004 0.00010 2.06011 R12 2.85205 0.00011 0.00025 0.00009 0.00034 2.85240 R13 2.06004 0.00005 0.00005 0.00005 0.00009 2.06013 R14 2.06009 0.00004 0.00001 0.00006 0.00007 2.06016 R15 2.06007 0.00003 -0.00002 0.00010 0.00008 2.06015 R16 2.85233 -0.00005 -0.00004 0.00010 0.00005 2.85239 A1 1.92026 0.00001 0.00040 0.00000 0.00039 1.92065 A2 1.92159 -0.00009 -0.00053 -0.00006 -0.00060 1.92100 A3 1.90055 0.00001 -0.00010 -0.00008 -0.00018 1.90038 A4 1.92068 -0.00003 -0.00002 0.00011 0.00009 1.92078 A5 1.90038 0.00000 0.00007 -0.00010 -0.00002 1.90036 A6 1.89998 0.00009 0.00019 0.00013 0.00032 1.90030 A7 1.92064 -0.00002 0.00004 -0.00004 0.00000 1.92064 A8 1.92057 0.00003 0.00002 0.00009 0.00011 1.92068 A9 1.89998 0.00003 0.00043 -0.00014 0.00028 1.90027 A10 1.92086 0.00000 -0.00033 0.00016 -0.00017 1.92069 A11 1.90031 0.00008 0.00003 0.00024 0.00027 1.90058 A12 1.90110 -0.00012 -0.00018 -0.00031 -0.00049 1.90061 A13 1.92122 -0.00005 -0.00031 -0.00004 -0.00035 1.92087 A14 1.92037 0.00002 0.00003 0.00032 0.00035 1.92072 A15 1.90016 0.00004 0.00013 0.00002 0.00015 1.90031 A16 1.92070 0.00000 -0.00003 0.00008 0.00005 1.92075 A17 1.90077 -0.00001 -0.00011 -0.00009 -0.00020 1.90057 A18 1.90025 0.00000 0.00030 -0.00030 -0.00001 1.90024 A19 1.91996 0.00008 0.00041 -0.00001 0.00041 1.92037 A20 1.92064 0.00005 -0.00002 0.00009 0.00007 1.92071 A21 1.90107 -0.00013 -0.00029 -0.00005 -0.00034 1.90073 A22 1.92015 0.00008 0.00026 0.00010 0.00035 1.92051 A23 1.90091 -0.00008 -0.00020 -0.00012 -0.00032 1.90059 A24 1.90076 -0.00001 -0.00018 -0.00001 -0.00019 1.90057 A25 1.91092 -0.00005 -0.00009 -0.00009 -0.00019 1.91074 A26 1.91066 0.00001 -0.00015 0.00013 -0.00003 1.91063 A27 1.91027 0.00007 0.00018 0.00003 0.00021 1.91049 A28 1.91015 0.00008 0.00031 0.00004 0.00036 1.91051 A29 1.91097 -0.00003 -0.00020 -0.00002 -0.00022 1.91074 A30 1.91082 -0.00007 -0.00005 -0.00009 -0.00014 1.91068 D1 -3.14053 -0.00006 0.00038 -0.00047 -0.00009 -3.14062 D2 -1.04653 0.00001 0.00062 -0.00040 0.00022 -1.04631 D3 1.04789 -0.00003 0.00057 -0.00041 0.00016 1.04806 D4 -1.04666 -0.00003 0.00085 -0.00058 0.00027 -1.04639 D5 1.04735 0.00003 0.00108 -0.00051 0.00057 1.04792 D6 -3.14142 -0.00001 0.00104 -0.00052 0.00052 -3.14090 D7 1.04740 -0.00001 0.00098 -0.00042 0.00055 1.04795 D8 3.14140 0.00005 0.00121 -0.00035 0.00086 -3.14093 D9 -1.04737 0.00002 0.00117 -0.00036 0.00081 -1.04656 D10 1.04781 -0.00003 -0.00076 0.00042 -0.00035 1.04746 D11 -1.04651 -0.00005 -0.00071 0.00029 -0.00042 -1.04693 D12 -3.14104 0.00000 -0.00072 0.00039 -0.00033 -3.14137 D13 -3.14142 0.00000 -0.00044 0.00042 -0.00002 -3.14144 D14 1.04745 -0.00002 -0.00039 0.00030 -0.00009 1.04736 D15 -1.04708 0.00004 -0.00040 0.00039 -0.00001 -1.04709 D16 -1.04653 -0.00002 -0.00094 0.00058 -0.00036 -1.04689 D17 -3.14085 -0.00004 -0.00088 0.00045 -0.00043 -3.14128 D18 1.04781 0.00002 -0.00089 0.00055 -0.00035 1.04746 D19 1.04538 0.00006 0.00086 0.00000 0.00086 1.04624 D20 3.13986 0.00004 0.00085 -0.00001 0.00083 3.14069 D21 -1.04870 0.00001 0.00076 -0.00006 0.00070 -1.04801 D22 3.14041 0.00001 0.00050 -0.00009 0.00041 3.14082 D23 -1.04830 -0.00001 0.00048 -0.00010 0.00038 -1.04791 D24 1.04633 -0.00004 0.00040 -0.00015 0.00025 1.04657 D25 -1.04831 0.00001 0.00057 -0.00022 0.00035 -1.04797 D26 1.04616 -0.00001 0.00055 -0.00023 0.00032 1.04648 D27 3.14079 -0.00004 0.00047 -0.00029 0.00018 3.14097 D28 3.14075 -0.00001 0.00116 0.00028 0.00144 -3.14100 D29 1.04601 0.00003 0.00128 0.00038 0.00167 1.04768 D30 -1.04811 0.00000 0.00105 0.00040 0.00145 -1.04666 D31 -1.04831 -0.00003 0.00137 0.00017 0.00154 -1.04677 D32 3.14014 0.00001 0.00150 0.00027 0.00177 -3.14127 D33 1.04602 -0.00002 0.00127 0.00029 0.00156 1.04757 D34 1.04588 0.00001 0.00146 0.00021 0.00167 1.04754 D35 -1.04886 0.00005 0.00158 0.00031 0.00190 -1.04696 D36 3.14020 0.00002 0.00135 0.00033 0.00168 -3.14130 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-4.384082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321606 -0.531320 -0.000288 2 1 0 0.768487 -0.519988 0.000580 3 1 0 -0.690750 -1.036284 0.892560 4 1 0 -0.689693 -1.035511 -0.894022 5 6 0 -2.334378 0.891655 0.000170 6 1 0 -2.686957 0.375994 0.893583 7 1 0 -2.687453 1.923078 0.000206 8 1 0 -2.687548 0.375788 -0.892943 9 6 0 -0.321847 1.603107 1.232525 10 1 0 0.768255 1.596782 1.223224 11 1 0 -0.689888 2.629240 1.222821 12 1 0 -0.691093 1.081926 2.115975 13 6 0 -0.321820 1.603366 -1.232393 14 1 0 -0.689852 2.629495 -1.222679 15 1 0 0.768314 1.597578 -1.223109 16 1 0 -0.690605 1.082400 -2.116191 17 7 0 -0.824942 0.891703 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090153 1.786495 0.000000 4 H 1.090163 1.786719 1.786583 0.000000 5 C 2.464977 3.408887 2.686042 2.686734 0.000000 6 H 2.686468 3.679719 2.445276 3.029347 1.090139 7 H 3.409004 4.232269 3.679802 3.680210 1.090182 8 H 2.686514 3.680350 3.028064 2.446057 1.090183 9 C 2.464875 2.685899 2.686643 3.408786 2.464781 10 H 2.685814 2.444499 3.028378 3.679308 3.408723 11 H 3.408925 3.679453 3.680373 4.232190 2.686713 12 H 2.686569 3.028432 2.446131 3.680166 2.685744 13 C 2.464745 2.686564 3.408708 2.685795 2.464982 14 H 3.408900 3.679994 4.232277 3.679713 2.686990 15 H 2.686154 2.445711 3.679967 3.027745 3.409023 16 H 2.686503 3.029408 3.679865 2.445250 2.686514 17 N 1.509418 2.128823 2.128811 2.128777 1.509436 6 7 8 9 10 6 H 0.000000 7 H 1.786503 0.000000 8 H 1.786526 1.786567 0.000000 9 C 2.685970 2.686464 3.408881 0.000000 10 H 3.679331 3.680239 4.232205 1.090160 0.000000 11 H 3.028828 2.446165 3.680373 1.090182 1.786659 12 H 2.444597 3.028114 3.679409 1.090163 1.786554 13 C 3.408825 2.686584 2.686790 2.464919 2.686701 14 H 3.680388 2.446402 3.029638 2.686434 3.029028 15 H 4.232204 3.680323 3.680321 2.686749 2.446333 16 H 3.680104 3.028742 2.446102 3.408961 3.680292 17 N 2.128750 2.129010 2.129034 1.509424 2.128786 11 12 13 14 15 11 H 0.000000 12 H 1.786591 0.000000 13 C 2.686256 3.408787 0.000000 14 H 2.445500 3.679889 1.090175 0.000000 15 H 3.028738 3.680387 1.090189 1.786365 0.000000 16 H 3.679906 4.232165 1.090185 1.786579 1.786462 17 N 2.128993 2.128738 1.509419 2.129101 2.129009 16 17 16 H 0.000000 17 N 2.128991 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 -0.560995 -0.899002 1.074894 2 1 0 -1.345444 -1.519810 0.641685 3 1 0 0.240821 -1.527142 1.463435 4 1 0 -0.971566 -0.280529 1.873254 5 6 0 1.089339 0.865394 0.585592 6 1 0 1.878098 0.222771 0.977125 7 1 0 1.487374 1.510397 -0.198013 8 1 0 0.666803 1.469871 1.388443 9 6 0 0.571727 -0.843408 -1.113590 10 1 0 -0.222077 -1.464700 -1.528704 11 1 0 0.973221 -0.185296 -1.884427 12 1 0 1.364990 -1.471889 -0.708372 13 6 0 -1.100062 0.876999 -0.546894 14 1 0 -0.685405 1.521551 -1.322196 15 1 0 -1.881210 0.242948 -0.966775 16 1 0 -1.505720 1.481739 0.264423 17 7 0 0.000009 0.000027 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178988 4.6173184 4.6172239 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908057167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978038 0.203728 -0.018176 0.040075 Ang= 24.06 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181281084 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.000038866 0.000018991 0.000018251 2 1 -0.000020344 -0.000000576 -0.000049517 3 1 0.000003025 -0.000007368 -0.000023524 4 1 -0.000008440 -0.000033801 0.000045378 5 6 0.000042884 -0.000029774 -0.000065919 6 1 -0.000079600 0.000011078 0.000005761 7 1 0.000008814 -0.000008592 0.000010000 8 1 0.000021783 -0.000024212 0.000050132 9 6 -0.000051555 -0.000095213 -0.000056652 10 1 0.000007749 0.000018036 0.000030389 11 1 0.000043258 0.000016018 0.000058340 12 1 -0.000000875 0.000078390 0.000023319 13 6 0.000001280 0.000059700 0.000006609 14 1 0.000018228 -0.000019075 -0.000003077 15 1 -0.000013487 -0.000031327 -0.000027318 16 1 -0.000003929 0.000028952 0.000027926 17 7 -0.000007657 0.000018774 -0.000050098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095213 RMS 0.000035862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113536 RMS 0.000028643 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.50D-06 DEPred=-4.38D-07 R= 1.71D+01 TightC=F SS= 1.41D+00 RLast= 5.70D-03 DXNew= 2.1213D-01 1.7094D-02 Trust test= 1.71D+01 RLast= 5.70D-03 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00003 0.00168 0.00368 0.01114 0.04240 Eigenvalues --- 0.04671 0.04827 0.05195 0.05522 0.05821 Eigenvalues --- 0.05823 0.05839 0.06147 0.06303 0.07232 Eigenvalues --- 0.11771 0.13714 0.14909 0.15026 0.15739 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16476 Eigenvalues --- 0.19286 0.21040 0.23612 0.26418 0.29141 Eigenvalues --- 0.32312 0.34896 0.36400 0.36889 0.37189 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37486 0.37883 0.40021 0.52937 1.03684 Eigenvalue 1 is 2.55D-05 Eigenvector: D4 D1 D6 D5 D3 1 -0.26729 -0.25785 -0.23856 -0.22942 -0.22912 D2 D7 D16 D13 D18 1 -0.21998 -0.21153 0.20084 0.19886 0.19139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.37589619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74015 0.08607 0.67346 1.16015 -2.65983 Iteration 1 RMS(Cart)= 0.00623046 RMS(Int)= 0.00002853 Iteration 2 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00002 -0.00001 0.00030 0.00030 2.06039 R2 2.06009 -0.00002 -0.00002 0.00024 0.00022 2.06031 R3 2.06011 -0.00002 0.00001 0.00039 0.00040 2.06051 R4 2.85239 0.00003 0.00011 0.00135 0.00146 2.85385 R5 2.06006 0.00003 -0.00011 0.00071 0.00060 2.06066 R6 2.06015 -0.00001 -0.00001 0.00044 0.00044 2.06058 R7 2.06015 -0.00004 0.00005 0.00022 0.00027 2.06042 R8 2.85242 0.00001 0.00023 0.00094 0.00117 2.85359 R9 2.06010 0.00001 -0.00007 0.00060 0.00053 2.06063 R10 2.06015 0.00000 -0.00005 0.00060 0.00055 2.06070 R11 2.06011 -0.00002 -0.00002 0.00037 0.00035 2.06046 R12 2.85240 0.00005 -0.00013 0.00097 0.00084 2.85324 R13 2.06013 -0.00002 -0.00004 0.00045 0.00040 2.06054 R14 2.06016 -0.00001 -0.00006 0.00066 0.00060 2.06076 R15 2.06015 -0.00004 0.00005 0.00094 0.00099 2.06114 R16 2.85239 0.00002 0.00010 0.00135 0.00145 2.85384 A1 1.92065 0.00001 -0.00048 0.00036 -0.00012 1.92053 A2 1.92100 -0.00002 0.00035 -0.00060 -0.00025 1.92075 A3 1.90038 -0.00001 -0.00003 -0.00108 -0.00110 1.89927 A4 1.92078 -0.00004 0.00030 0.00094 0.00124 1.92201 A5 1.90036 0.00002 -0.00004 -0.00090 -0.00094 1.89942 A6 1.90030 0.00005 -0.00010 0.00126 0.00115 1.90146 A7 1.92064 -0.00004 0.00008 -0.00064 -0.00056 1.92009 A8 1.92068 -0.00004 -0.00012 0.00075 0.00062 1.92130 A9 1.90027 0.00011 -0.00028 -0.00073 -0.00101 1.89925 A10 1.92069 0.00002 0.00004 0.00171 0.00174 1.92243 A11 1.90058 -0.00002 0.00017 0.00191 0.00208 1.90266 A12 1.90061 -0.00003 0.00012 -0.00304 -0.00292 1.89769 A13 1.92087 -0.00006 0.00033 -0.00032 0.00001 1.92087 A14 1.92072 -0.00004 -0.00021 0.00323 0.00301 1.92374 A15 1.90031 0.00003 -0.00006 0.00009 0.00002 1.90033 A16 1.92075 -0.00008 0.00013 0.00077 0.00090 1.92165 A17 1.90057 0.00008 0.00018 -0.00088 -0.00071 1.89986 A18 1.90024 0.00007 -0.00037 -0.00296 -0.00333 1.89691 A19 1.92037 0.00000 -0.00020 0.00031 0.00011 1.92048 A20 1.92071 -0.00001 0.00010 0.00072 0.00082 1.92153 A21 1.90073 0.00001 -0.00010 -0.00018 -0.00027 1.90046 A22 1.92051 -0.00001 -0.00022 0.00058 0.00036 1.92087 A23 1.90059 0.00001 -0.00013 -0.00113 -0.00126 1.89933 A24 1.90057 -0.00001 0.00056 -0.00035 0.00021 1.90078 A25 1.91074 -0.00001 0.00016 -0.00099 -0.00083 1.90991 A26 1.91063 -0.00001 0.00003 0.00070 0.00072 1.91136 A27 1.91049 0.00001 -0.00015 0.00040 0.00025 1.91074 A28 1.91051 0.00002 -0.00012 0.00050 0.00038 1.91089 A29 1.91074 -0.00001 0.00005 0.00000 0.00005 1.91079 A30 1.91068 0.00000 0.00003 -0.00060 -0.00057 1.91011 D1 -3.14062 -0.00003 -0.00585 -0.00574 -0.01159 3.13097 D2 -1.04631 -0.00002 -0.00588 -0.00531 -0.01119 -1.05751 D3 1.04806 -0.00002 -0.00592 -0.00538 -0.01130 1.03676 D4 -1.04639 -0.00002 -0.00647 -0.00648 -0.01295 -1.05934 D5 1.04792 0.00000 -0.00650 -0.00605 -0.01255 1.03537 D6 -3.14090 0.00000 -0.00654 -0.00612 -0.01265 3.12963 D7 1.04795 -0.00003 -0.00620 -0.00513 -0.01132 1.03663 D8 -3.14093 -0.00001 -0.00622 -0.00470 -0.01092 3.13133 D9 -1.04656 -0.00002 -0.00626 -0.00476 -0.01103 -1.05759 D10 1.04746 0.00001 0.00441 0.00528 0.00970 1.05716 D11 -1.04693 0.00001 0.00435 0.00473 0.00909 -1.03784 D12 -3.14137 0.00001 0.00436 0.00516 0.00952 -3.13185 D13 -3.14144 0.00001 0.00444 0.00521 0.00965 -3.13178 D14 1.04736 0.00001 0.00438 0.00466 0.00904 1.05641 D15 -1.04709 0.00001 0.00439 0.00509 0.00948 -1.03761 D16 -1.04689 0.00001 0.00466 0.00661 0.01127 -1.03562 D17 -3.14128 0.00001 0.00460 0.00606 0.01066 -3.13062 D18 1.04746 0.00001 0.00460 0.00649 0.01109 1.05855 D19 1.04624 0.00000 -0.00240 0.00192 -0.00048 1.04577 D20 3.14069 0.00000 -0.00226 0.00144 -0.00082 3.13987 D21 -1.04801 -0.00001 -0.00225 0.00138 -0.00088 -1.04888 D22 3.14082 -0.00001 -0.00193 0.00106 -0.00087 3.13995 D23 -1.04791 -0.00001 -0.00179 0.00058 -0.00121 -1.04913 D24 1.04657 -0.00002 -0.00179 0.00052 -0.00127 1.04530 D25 -1.04797 -0.00001 -0.00189 -0.00028 -0.00217 -1.05013 D26 1.04648 -0.00002 -0.00174 -0.00077 -0.00251 1.04397 D27 3.14097 -0.00002 -0.00174 -0.00083 -0.00257 3.13840 D28 -3.14100 0.00001 -0.00070 0.00755 0.00684 -3.13416 D29 1.04768 0.00002 -0.00084 0.00852 0.00768 1.05536 D30 -1.04666 0.00000 -0.00074 0.00827 0.00753 -1.03913 D31 -1.04677 0.00002 -0.00108 0.00715 0.00607 -1.04070 D32 -3.14127 0.00003 -0.00122 0.00812 0.00691 -3.13436 D33 1.04757 0.00001 -0.00112 0.00788 0.00676 1.05433 D34 1.04754 0.00001 -0.00110 0.00698 0.00588 1.05343 D35 -1.04696 0.00002 -0.00124 0.00796 0.00672 -1.04024 D36 -3.14130 0.00001 -0.00114 0.00771 0.00657 -3.13473 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.022550 0.001800 NO RMS Displacement 0.006231 0.001200 NO Predicted change in Energy=-5.494898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321738 -0.531993 -0.001279 2 1 0 0.768458 -0.519829 -0.011353 3 1 0 -0.681452 -1.033242 0.897633 4 1 0 -0.698165 -1.039506 -0.889903 5 6 0 -2.334908 0.891132 -0.000967 6 1 0 -2.687121 0.382581 0.897041 7 1 0 -2.690709 1.921823 -0.009973 8 1 0 -2.684031 0.365537 -0.890166 9 6 0 -0.322560 1.602964 1.233866 10 1 0 0.767829 1.596255 1.225652 11 1 0 -0.690343 2.629492 1.223253 12 1 0 -0.696047 1.080156 2.114798 13 6 0 -0.320620 1.605454 -1.231546 14 1 0 -0.682877 2.633805 -1.216916 15 1 0 0.769789 1.593311 -1.223599 16 1 0 -0.694026 1.089142 -2.116781 17 7 0 -0.824853 0.891927 0.000240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090310 0.000000 3 H 1.090270 1.786641 0.000000 4 H 1.090376 1.786868 1.787625 0.000000 5 C 2.465388 3.409076 2.691582 2.682629 0.000000 6 H 2.690439 3.685179 2.455048 3.028439 1.090456 7 H 3.410764 4.234088 3.686905 3.676136 1.090412 8 H 2.678826 3.670948 3.027066 2.432654 1.090327 9 C 2.466500 2.692051 2.681686 3.410882 2.465981 10 H 2.687369 2.451121 3.020309 3.684012 3.410098 11 H 3.410327 3.683826 3.677190 4.234033 2.687974 12 H 2.686431 3.037309 2.438884 3.677118 2.682919 13 C 2.466219 2.681751 3.409739 2.693524 2.466159 14 H 3.410347 3.674936 4.233031 3.687869 2.691588 15 H 2.683732 2.436166 3.674849 3.032816 3.409844 16 H 2.691102 3.026627 3.686647 2.456906 2.684841 17 N 1.510190 2.128809 2.128886 2.130454 1.510056 6 7 8 9 10 6 H 0.000000 7 H 1.786604 0.000000 8 H 1.787291 1.787963 0.000000 9 C 2.682151 2.693870 3.408707 0.000000 10 H 3.676638 3.687038 4.231630 1.090440 0.000000 11 H 3.023598 2.454201 3.683317 1.090476 1.787135 12 H 2.435963 3.033435 3.673223 1.090349 1.788818 13 C 3.409784 2.685080 2.690659 2.465414 2.687495 14 H 3.681551 2.448473 3.042437 2.683056 3.024433 15 H 4.232400 3.681828 3.680691 2.689322 2.449254 16 H 3.681681 3.019725 2.447102 3.410108 3.683211 17 N 2.128785 2.131246 2.127546 1.509869 2.129401 11 12 13 14 15 11 H 0.000000 12 H 1.787548 0.000000 13 C 2.685403 3.408064 0.000000 14 H 2.440184 3.676182 1.090390 0.000000 15 H 3.031954 3.681970 1.090506 1.786872 0.000000 16 H 3.678113 4.231589 1.090711 1.787698 1.787377 17 N 2.129081 2.126823 1.510188 2.129733 2.128992 16 17 16 H 0.000000 17 N 2.130208 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 0.984567 -0.940459 -0.653154 2 1 0 0.438212 -1.630144 -1.297054 3 1 0 1.689907 -0.356326 -1.244738 4 1 0 1.513942 -1.493621 0.123180 5 6 0 0.741172 0.952726 0.907215 6 1 0 1.449052 1.528353 0.310009 7 1 0 0.023248 1.621799 1.382531 8 1 0 1.272733 0.374053 1.663121 9 6 0 -0.730666 0.783693 -1.064125 10 1 0 -1.260594 0.086836 -1.714223 11 1 0 -1.439282 1.457487 -0.581422 12 1 0 -0.001830 1.355592 -1.639097 13 6 0 -0.995246 -0.795815 0.810286 14 1 0 -1.705472 -0.108544 1.270924 15 1 0 -1.518771 -1.484705 0.146542 16 1 0 -0.459383 -1.352556 1.580053 17 7 0 -0.000103 0.000129 -0.000166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6163756 4.6141652 4.6128018 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0244291152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.631670 -0.504047 -0.390131 -0.441280 Ang=-101.65 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181259885 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000078221 0.000510935 0.000257333 2 1 -0.000087498 -0.000091324 0.000057020 3 1 0.000006244 -0.000117830 -0.000153045 4 1 -0.000017256 0.000157274 0.000067765 5 6 0.000382306 -0.000267124 0.000059964 6 1 -0.000087706 -0.000019766 -0.000245815 7 1 0.000196759 -0.000104432 -0.000012657 8 1 -0.000294140 0.000206893 0.000151473 9 6 -0.000334678 -0.000175506 -0.000254219 10 1 -0.000205462 -0.000101263 0.000133602 11 1 0.000038564 -0.000246754 0.000052120 12 1 0.000430927 0.000248125 0.000122541 13 6 0.000045734 -0.000322506 0.000064726 14 1 -0.000033375 -0.000189037 -0.000003204 15 1 -0.000263424 0.000020897 -0.000096677 16 1 0.000138886 0.000178698 0.000277228 17 7 0.000005897 0.000312719 -0.000478156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510935 RMS 0.000207566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630228 RMS 0.000165796 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 2.12D-05 DEPred=-5.49D-07 R=-3.86D+01 Trust test=-3.86D+01 RLast= 5.13D-02 DXMaxT set to 6.31D-02 ITU= -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00016 0.00194 0.00327 0.00731 0.02223 Eigenvalues --- 0.04604 0.04817 0.05036 0.05608 0.05817 Eigenvalues --- 0.05828 0.05860 0.06063 0.06208 0.07051 Eigenvalues --- 0.08138 0.12109 0.14692 0.15007 0.15401 Eigenvalues --- 0.15960 0.16000 0.16000 0.16021 0.16253 Eigenvalues --- 0.19525 0.20428 0.24483 0.26737 0.27851 Eigenvalues --- 0.29520 0.30597 0.36391 0.36808 0.36969 Eigenvalues --- 0.37225 0.37229 0.37230 0.37230 0.37244 Eigenvalues --- 0.37394 0.37528 0.38688 0.40375 0.71649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.86001899D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.10658 0.04053 0.16738 0.44589 0.23962 Iteration 1 RMS(Cart)= 0.00584033 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 -0.00009 -0.00029 -0.00001 -0.00030 2.06009 R2 2.06031 -0.00007 -0.00021 -0.00001 -0.00023 2.06009 R3 2.06051 -0.00013 -0.00039 0.00001 -0.00039 2.06013 R4 2.85385 -0.00044 -0.00143 -0.00005 -0.00147 2.85237 R5 2.06066 -0.00017 -0.00059 0.00002 -0.00057 2.06009 R6 2.06058 -0.00016 -0.00043 -0.00001 -0.00043 2.06015 R7 2.06042 -0.00012 -0.00026 -0.00002 -0.00028 2.06014 R8 2.85359 -0.00020 -0.00114 -0.00003 -0.00117 2.85242 R9 2.06063 -0.00021 -0.00051 -0.00001 -0.00052 2.06011 R10 2.06070 -0.00024 -0.00055 -0.00001 -0.00056 2.06014 R11 2.06046 -0.00017 -0.00035 -0.00003 -0.00037 2.06009 R12 2.85324 -0.00011 -0.00083 -0.00003 -0.00086 2.85238 R13 2.06054 -0.00017 -0.00040 -0.00002 -0.00042 2.06012 R14 2.06076 -0.00026 -0.00059 -0.00001 -0.00060 2.06016 R15 2.06114 -0.00036 -0.00097 0.00002 -0.00095 2.06019 R16 2.85384 -0.00038 -0.00140 -0.00005 -0.00144 2.85240 A1 1.92053 -0.00011 0.00013 -0.00007 0.00005 1.92058 A2 1.92075 0.00003 0.00024 -0.00010 0.00015 1.92090 A3 1.89927 0.00015 0.00107 0.00006 0.00113 1.90040 A4 1.92201 -0.00004 -0.00122 0.00003 -0.00119 1.92082 A5 1.89942 0.00021 0.00092 0.00004 0.00096 1.90038 A6 1.90146 -0.00024 -0.00113 0.00005 -0.00108 1.90038 A7 1.92009 0.00005 0.00054 -0.00013 0.00041 1.92050 A8 1.92130 -0.00027 -0.00062 -0.00003 -0.00065 1.92065 A9 1.89925 0.00021 0.00103 0.00003 0.00106 1.90031 A10 1.92243 -0.00014 -0.00171 0.00006 -0.00165 1.92078 A11 1.90266 -0.00035 -0.00207 0.00004 -0.00203 1.90063 A12 1.89769 0.00052 0.00288 0.00003 0.00291 1.90060 A13 1.92087 0.00002 0.00000 -0.00007 -0.00007 1.92080 A14 1.92374 -0.00036 -0.00295 0.00010 -0.00286 1.92088 A15 1.90033 -0.00002 -0.00003 0.00001 -0.00002 1.90031 A16 1.92165 -0.00020 -0.00088 0.00001 -0.00088 1.92078 A17 1.89986 -0.00006 0.00070 -0.00006 0.00064 1.90050 A18 1.89691 0.00063 0.00326 0.00002 0.00328 1.90019 A19 1.92048 0.00001 -0.00009 -0.00001 -0.00010 1.92038 A20 1.92153 -0.00001 -0.00082 -0.00001 -0.00082 1.92071 A21 1.90046 -0.00008 0.00027 0.00000 0.00028 1.90073 A22 1.92087 -0.00007 -0.00038 -0.00004 -0.00042 1.92045 A23 1.89933 0.00015 0.00124 0.00004 0.00128 1.90061 A24 1.90078 0.00001 -0.00020 0.00002 -0.00018 1.90060 A25 1.90991 0.00008 0.00082 -0.00005 0.00077 1.91068 A26 1.91136 -0.00009 -0.00074 0.00003 -0.00071 1.91065 A27 1.91074 -0.00001 -0.00024 -0.00001 -0.00025 1.91049 A28 1.91089 0.00000 -0.00038 0.00004 -0.00034 1.91055 A29 1.91079 -0.00006 -0.00004 -0.00002 -0.00005 1.91074 A30 1.91011 0.00008 0.00058 0.00000 0.00058 1.91070 D1 3.13097 -0.00001 0.01091 0.00011 0.01102 -3.14119 D2 -1.05751 -0.00001 0.01050 0.00014 0.01064 -1.04687 D3 1.03676 0.00003 0.01060 0.00017 0.01077 1.04753 D4 -1.05934 0.00007 0.01224 0.00008 0.01232 -1.04702 D5 1.03537 0.00007 0.01183 0.00011 0.01194 1.04731 D6 3.12963 0.00011 0.01193 0.00013 0.01207 -3.14148 D7 1.03663 0.00001 0.01065 0.00017 0.01081 1.04744 D8 3.13133 0.00001 0.01023 0.00020 0.01043 -3.14142 D9 -1.05759 0.00004 0.01034 0.00022 0.01056 -1.04703 D10 1.05716 -0.00002 -0.00904 0.00018 -0.00886 1.04830 D11 -1.03784 0.00004 -0.00840 0.00015 -0.00825 -1.04609 D12 -3.13185 -0.00003 -0.00885 0.00013 -0.00872 -3.14058 D13 -3.13178 -0.00005 -0.00901 0.00007 -0.00894 -3.14072 D14 1.05641 0.00001 -0.00837 0.00004 -0.00834 1.04807 D15 -1.03761 -0.00006 -0.00882 0.00002 -0.00881 -1.04641 D16 -1.03562 -0.00012 -0.01059 0.00018 -0.01041 -1.04604 D17 -3.13062 -0.00006 -0.00996 0.00015 -0.00981 -3.14043 D18 1.05855 -0.00012 -0.01041 0.00013 -0.01028 1.04827 D19 1.04577 -0.00002 0.00036 0.00018 0.00054 1.04630 D20 3.13987 0.00003 0.00067 0.00016 0.00083 3.14071 D21 -1.04888 0.00001 0.00075 0.00017 0.00092 -1.04796 D22 3.13995 -0.00004 0.00075 0.00006 0.00081 3.14076 D23 -1.04913 0.00001 0.00107 0.00004 0.00111 -1.04802 D24 1.04530 -0.00002 0.00115 0.00005 0.00120 1.04650 D25 -1.05013 0.00006 0.00202 0.00004 0.00207 -1.04807 D26 1.04397 0.00011 0.00234 0.00002 0.00236 1.04634 D27 3.13840 0.00008 0.00242 0.00003 0.00245 3.14085 D28 -3.13416 -0.00001 -0.00638 0.00015 -0.00623 -3.14039 D29 1.05536 -0.00006 -0.00721 0.00023 -0.00699 1.04837 D30 -1.03913 -0.00008 -0.00708 0.00019 -0.00689 -1.04602 D31 -1.04070 0.00004 -0.00559 0.00016 -0.00543 -1.04613 D32 -3.13436 -0.00001 -0.00642 0.00024 -0.00619 -3.14055 D33 1.05433 -0.00003 -0.00629 0.00020 -0.00609 1.04824 D34 1.05343 0.00005 -0.00544 0.00015 -0.00529 1.04814 D35 -1.04024 -0.00001 -0.00627 0.00022 -0.00605 -1.04629 D36 -3.13473 -0.00002 -0.00614 0.00019 -0.00595 -3.14068 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.021492 0.001800 NO RMS Displacement 0.005841 0.001200 NO Predicted change in Energy=-8.692949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321592 -0.531286 -0.000344 2 1 0 0.768502 -0.519979 0.000020 3 1 0 -0.690263 -1.036159 0.892747 4 1 0 -0.690001 -1.035628 -0.893869 5 6 0 -2.334364 0.891580 0.000075 6 1 0 -2.687029 0.376570 0.893848 7 1 0 -2.687560 1.922964 -0.000568 8 1 0 -2.687419 0.375003 -0.892667 9 6 0 -0.321928 1.603056 1.232619 10 1 0 0.768180 1.596797 1.223362 11 1 0 -0.689968 2.629188 1.222858 12 1 0 -0.691334 1.081841 2.115968 13 6 0 -0.321761 1.603480 -1.232307 14 1 0 -0.689278 2.629783 -1.222226 15 1 0 0.768374 1.597133 -1.223331 16 1 0 -0.691003 1.082937 -2.116191 17 7 0 -0.824930 0.891729 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090150 1.786448 0.000000 4 H 1.090171 1.786662 1.786616 0.000000 5 C 2.464914 3.408852 2.686282 2.686484 0.000000 6 H 2.686833 3.680138 2.445992 3.029580 1.090155 7 H 3.408980 4.232296 3.680165 3.679877 1.090184 8 H 2.686026 3.679847 3.027823 2.445314 1.090177 9 C 2.464876 2.686190 2.686380 3.408825 2.464805 10 H 2.685851 2.444853 3.028005 3.679487 3.408745 11 H 3.408888 3.679635 3.680182 4.232187 2.686730 12 H 2.686572 3.028892 2.445853 3.680055 2.685657 13 C 2.464742 2.686332 3.408715 2.686081 2.464982 14 H 3.408891 3.679674 4.232285 3.680089 2.687318 15 H 2.685868 2.445148 3.679623 3.027678 3.409034 16 H 2.686817 3.029495 3.680254 2.445892 2.686230 17 N 1.509411 2.128836 2.128819 2.128832 1.509434 6 7 8 9 10 6 H 0.000000 7 H 1.786425 0.000000 8 H 1.786515 1.786623 0.000000 9 C 2.685653 2.686877 3.408886 0.000000 10 H 3.679130 3.680561 4.232201 1.090165 0.000000 11 H 3.028330 2.446609 3.680571 1.090182 1.786624 12 H 2.444132 3.028553 3.679112 1.090152 1.786646 13 C 3.408861 2.686309 2.687163 2.464927 2.686695 14 H 3.680454 2.446461 3.030711 2.686146 3.028555 15 H 4.232260 3.680325 3.680414 2.687096 2.446693 16 H 3.680137 3.027828 2.446193 3.408998 3.680473 17 N 2.128791 2.129046 2.129022 1.509415 2.128784 11 12 13 14 15 11 H 0.000000 12 H 1.786597 0.000000 13 C 2.686166 3.408760 0.000000 14 H 2.445084 3.679629 1.090169 0.000000 15 H 3.029148 3.680651 1.090190 1.786370 0.000000 16 H 3.679693 4.232159 1.090208 1.786591 1.786442 17 N 2.128930 2.128682 1.509425 2.129104 2.129029 16 17 16 H 0.000000 17 N 2.129034 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 -0.468730 -0.254810 -1.411953 2 1 0 -1.245947 0.467741 -1.661525 3 1 0 0.377317 -0.142687 -2.090231 4 1 0 -0.866178 -1.268030 -1.474341 5 6 0 1.077803 -0.993761 0.359483 6 1 0 1.912118 -0.874846 -0.332048 7 1 0 1.408624 -0.801998 1.380407 8 1 0 0.668998 -2.001417 0.282059 9 6 0 0.553214 1.400713 0.101483 10 1 0 -0.232056 2.109977 -0.160728 11 1 0 0.887886 1.574795 1.124315 12 1 0 1.391752 1.499484 -0.588103 13 6 0 -1.162274 -0.152134 0.950971 14 1 0 -0.814154 0.034866 1.966998 15 1 0 -1.934881 0.568600 0.682392 16 1 0 -1.553661 -1.166499 0.870750 17 7 0 0.000015 -0.000004 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178875 4.6173073 4.6172542 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907841650 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.734054 -0.374423 -0.212447 0.525203 Ang= -85.55 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181275614 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000008453 -0.000018626 -0.000001861 2 1 0.000012138 -0.000009793 0.000001130 3 1 0.000000971 -0.000019890 -0.000003203 4 1 0.000013863 0.000016046 0.000001565 5 6 0.000036298 -0.000049697 -0.000034816 6 1 -0.000003430 0.000000526 0.000004580 7 1 -0.000015327 0.000011978 0.000006903 8 1 0.000015025 0.000037798 -0.000004580 9 6 0.000007076 -0.000044109 -0.000100228 10 1 0.000019546 0.000027803 0.000033881 11 1 -0.000001783 0.000009028 0.000008269 12 1 0.000001575 0.000021067 0.000039810 13 6 0.000051386 -0.000003867 -0.000080435 14 1 -0.000039201 -0.000011888 0.000034379 15 1 -0.000018251 -0.000015430 0.000011401 16 1 -0.000012548 0.000001199 0.000040274 17 7 -0.000058885 0.000047857 0.000042931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100228 RMS 0.000030440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065293 RMS 0.000019448 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.57D-05 DEPred=-8.69D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.0607D-01 1.4401D-01 Trust test= 1.81D+00 RLast= 4.80D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00033 0.00283 0.00549 0.00770 0.02782 Eigenvalues --- 0.04196 0.04801 0.05155 0.05279 0.05819 Eigenvalues --- 0.05826 0.05830 0.06049 0.06290 0.07129 Eigenvalues --- 0.09829 0.14453 0.14865 0.15036 0.15620 Eigenvalues --- 0.15974 0.16000 0.16014 0.16233 0.16820 Eigenvalues --- 0.19003 0.19748 0.24356 0.28081 0.29272 Eigenvalues --- 0.31013 0.32373 0.36335 0.36721 0.37116 Eigenvalues --- 0.37200 0.37230 0.37231 0.37234 0.37294 Eigenvalues --- 0.37384 0.37741 0.38672 0.46212 0.69268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.56975052D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.38176 0.05663 0.23159 -0.11134 0.44136 Iteration 1 RMS(Cart)= 0.00048285 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 0.00002 -0.00002 0.00000 2.06008 R2 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06009 R3 2.06013 -0.00001 0.00001 -0.00003 -0.00002 2.06010 R4 2.85237 0.00004 0.00011 -0.00026 -0.00015 2.85222 R5 2.06009 0.00000 0.00002 -0.00001 0.00001 2.06010 R6 2.06015 0.00002 0.00001 0.00001 0.00003 2.06018 R7 2.06014 -0.00002 0.00001 -0.00008 -0.00007 2.06007 R8 2.85242 -0.00003 0.00004 -0.00018 -0.00014 2.85228 R9 2.06011 0.00002 0.00002 0.00001 0.00003 2.06014 R10 2.06014 0.00001 0.00001 -0.00003 -0.00001 2.06013 R11 2.06009 0.00002 0.00003 0.00001 0.00004 2.06013 R12 2.85238 0.00000 0.00008 -0.00021 -0.00013 2.85225 R13 2.06012 0.00000 0.00003 -0.00002 0.00001 2.06013 R14 2.06016 -0.00002 0.00003 -0.00006 -0.00004 2.06012 R15 2.06019 -0.00003 0.00000 0.00003 0.00003 2.06023 R16 2.85240 -0.00002 0.00006 -0.00042 -0.00036 2.85204 A1 1.92058 -0.00001 0.00009 -0.00023 -0.00014 1.92044 A2 1.92090 -0.00001 -0.00005 -0.00027 -0.00032 1.92058 A3 1.90040 0.00001 -0.00003 0.00003 0.00000 1.90040 A4 1.92082 0.00000 -0.00003 0.00022 0.00019 1.92101 A5 1.90038 0.00003 -0.00002 0.00018 0.00016 1.90054 A6 1.90038 -0.00002 0.00004 0.00008 0.00011 1.90049 A7 1.92050 -0.00001 0.00007 -0.00030 -0.00023 1.92027 A8 1.92065 0.00001 0.00006 -0.00009 -0.00003 1.92062 A9 1.90031 0.00001 -0.00001 0.00020 0.00019 1.90050 A10 1.92078 -0.00001 -0.00003 -0.00018 -0.00021 1.92057 A11 1.90063 0.00001 -0.00001 0.00053 0.00052 1.90115 A12 1.90060 -0.00001 -0.00008 -0.00015 -0.00024 1.90037 A13 1.92080 -0.00003 -0.00002 -0.00032 -0.00034 1.92047 A14 1.92088 -0.00004 0.00005 -0.00014 -0.00009 1.92079 A15 1.90031 0.00006 0.00000 0.00045 0.00045 1.90076 A16 1.92078 -0.00003 0.00001 -0.00018 -0.00017 1.92061 A17 1.90050 -0.00001 -0.00002 0.00004 0.00002 1.90052 A18 1.90019 0.00005 -0.00002 0.00017 0.00015 1.90033 A19 1.92038 0.00004 0.00006 0.00005 0.00011 1.92049 A20 1.92071 0.00003 0.00001 0.00004 0.00005 1.92076 A21 1.90073 -0.00007 -0.00007 -0.00014 -0.00021 1.90053 A22 1.92045 0.00002 0.00010 -0.00007 0.00003 1.92048 A23 1.90061 -0.00001 -0.00005 -0.00003 -0.00008 1.90053 A24 1.90060 -0.00003 -0.00006 0.00015 0.00009 1.90069 A25 1.91068 0.00000 -0.00001 -0.00006 -0.00007 1.91061 A26 1.91065 0.00001 0.00001 0.00011 0.00012 1.91077 A27 1.91049 0.00000 0.00005 -0.00015 -0.00010 1.91039 A28 1.91055 0.00002 0.00000 0.00037 0.00038 1.91092 A29 1.91074 -0.00002 -0.00002 -0.00028 -0.00030 1.91044 A30 1.91070 -0.00001 -0.00005 0.00002 -0.00003 1.91067 D1 -3.14119 -0.00002 0.00009 -0.00017 -0.00007 -3.14127 D2 -1.04687 0.00001 0.00010 0.00031 0.00042 -1.04645 D3 1.04753 0.00001 0.00009 0.00031 0.00040 1.04793 D4 -1.04702 -0.00001 0.00018 -0.00032 -0.00014 -1.04716 D5 1.04731 0.00002 0.00019 0.00016 0.00035 1.04766 D6 -3.14148 0.00002 0.00017 0.00016 0.00033 -3.14115 D7 1.04744 -0.00001 0.00015 0.00010 0.00025 1.04768 D8 -3.14142 0.00002 0.00016 0.00058 0.00074 -3.14068 D9 -1.04703 0.00002 0.00014 0.00058 0.00072 -1.04631 D10 1.04830 0.00001 -0.00047 0.00036 -0.00012 1.04818 D11 -1.04609 -0.00001 -0.00049 0.00004 -0.00045 -1.04654 D12 -3.14058 0.00000 -0.00042 -0.00004 -0.00046 -3.14104 D13 -3.14072 0.00001 -0.00040 0.00043 0.00004 -3.14069 D14 1.04807 -0.00001 -0.00041 0.00011 -0.00030 1.04777 D15 -1.04641 -0.00001 -0.00035 0.00004 -0.00031 -1.04672 D16 -1.04604 -0.00001 -0.00049 0.00044 -0.00005 -1.04609 D17 -3.14043 -0.00003 -0.00051 0.00012 -0.00039 -3.14081 D18 1.04827 -0.00002 -0.00044 0.00005 -0.00040 1.04788 D19 1.04630 0.00000 0.00016 -0.00101 -0.00085 1.04545 D20 3.14071 0.00002 0.00016 -0.00079 -0.00063 3.14008 D21 -1.04796 0.00000 0.00011 -0.00090 -0.00079 -1.04875 D22 3.14076 0.00000 0.00013 -0.00111 -0.00098 3.13978 D23 -1.04802 0.00001 0.00013 -0.00089 -0.00076 -1.04878 D24 1.04650 -0.00001 0.00008 -0.00100 -0.00092 1.04558 D25 -1.04807 -0.00001 0.00011 -0.00120 -0.00109 -1.04915 D26 1.04634 0.00000 0.00011 -0.00098 -0.00087 1.04547 D27 3.14085 -0.00002 0.00006 -0.00109 -0.00103 3.13982 D28 -3.14039 -0.00002 0.00018 -0.00049 -0.00030 -3.14069 D29 1.04837 0.00000 0.00017 -0.00015 0.00003 1.04840 D30 -1.04602 -0.00001 0.00021 -0.00044 -0.00023 -1.04625 D31 -1.04613 -0.00001 0.00019 -0.00053 -0.00034 -1.04646 D32 -3.14055 0.00001 0.00018 -0.00018 -0.00001 -3.14056 D33 1.04824 0.00000 0.00021 -0.00047 -0.00026 1.04798 D34 1.04814 0.00000 0.00025 -0.00054 -0.00029 1.04785 D35 -1.04629 0.00001 0.00023 -0.00020 0.00004 -1.04625 D36 -3.14068 0.00001 0.00027 -0.00049 -0.00022 -3.14090 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.353497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321670 -0.531217 -0.000399 2 1 0 0.768422 -0.519963 0.000075 3 1 0 -0.690314 -1.036372 0.892550 4 1 0 -0.689686 -1.035371 -0.894179 5 6 0 -2.334276 0.891564 -0.000005 6 1 0 -2.687278 0.376280 0.893481 7 1 0 -2.688040 1.922769 -0.000517 8 1 0 -2.686916 0.375195 -0.892987 9 6 0 -0.321624 1.603103 1.232573 10 1 0 0.768501 1.596344 1.223892 11 1 0 -0.688841 2.629519 1.222376 12 1 0 -0.691641 1.082665 2.116152 13 6 0 -0.322052 1.603340 -1.232120 14 1 0 -0.689832 2.629554 -1.221925 15 1 0 0.768064 1.597150 -1.223172 16 1 0 -0.691279 1.082701 -2.115973 17 7 0 -0.824915 0.891747 0.000179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.090155 1.786365 0.000000 4 H 1.090160 1.786452 1.786729 0.000000 5 C 2.464729 3.408687 2.686299 2.686504 0.000000 6 H 2.686759 3.680121 2.446110 3.029663 1.090158 7 H 3.409069 4.232501 3.680352 3.680032 1.090198 8 H 2.685644 3.679432 3.027718 2.445122 1.090141 9 C 2.464861 2.686012 2.686703 3.408824 2.465016 10 H 2.685866 2.444685 3.028056 3.679464 3.409085 11 H 3.408849 3.679249 3.680699 4.232165 2.687408 12 H 2.687245 3.029519 2.446942 3.680784 2.685683 13 C 2.464441 2.686234 3.408506 2.685545 2.464504 14 H 3.408539 3.679571 4.232022 3.679550 2.686614 15 H 2.685636 2.445097 3.679481 3.027116 3.408593 16 H 2.686446 3.029342 3.679902 2.445201 2.685758 17 N 1.509332 2.128767 2.128869 2.128836 1.509361 6 7 8 9 10 6 H 0.000000 7 H 1.786298 0.000000 8 H 1.786468 1.786474 0.000000 9 C 2.686335 2.687494 3.408866 0.000000 10 H 3.679692 3.681495 4.232290 1.090180 0.000000 11 H 3.029687 2.447807 3.680902 1.090176 1.786420 12 H 2.444683 3.028477 3.679206 1.090174 1.786619 13 C 3.408541 2.686406 2.686249 2.464693 2.687256 14 H 3.679942 2.446266 3.029633 2.685840 3.029237 15 H 4.232036 3.680430 3.679549 2.686659 2.447064 16 H 3.679654 3.027858 2.445164 3.408845 3.680962 17 N 2.128870 2.129375 2.128759 1.509346 2.129062 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 C 2.685541 3.408610 0.000000 14 H 2.444301 3.679080 1.090175 0.000000 15 H 3.028047 3.680559 1.090170 1.786427 0.000000 16 H 3.679297 4.232125 1.090225 1.786639 1.786458 17 N 2.128882 2.128745 1.509237 2.128793 2.128794 16 17 16 H 0.000000 17 N 2.128948 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 0.200015 -1.198352 -0.895494 2 1 0 -0.522588 -1.967528 -0.622291 3 1 0 0.048179 -0.894336 -1.931331 4 1 0 1.214483 -1.574073 -0.760822 5 6 0 0.994366 1.074371 -0.367642 6 1 0 0.835655 1.361477 -1.407270 7 1 0 0.842747 1.934728 0.284532 8 1 0 2.002744 0.680796 -0.238490 9 6 0 -1.402226 0.530669 -0.175181 10 1 0 -2.112146 -0.252646 0.091132 11 1 0 -1.536868 1.394092 0.476629 12 1 0 -1.541333 0.823075 -1.216156 13 6 0 0.207906 -0.406744 1.438337 14 1 0 0.060390 0.464719 2.076516 15 1 0 -0.513735 -1.183010 1.693514 16 1 0 1.222843 -0.787558 1.554418 17 7 0 -0.000105 0.000086 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184760 4.6179486 4.6173502 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0993173771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.674275 0.197246 -0.228960 -0.673813 Ang= 95.20 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181277104 A.U. after 6 cycles NFock= 6 Conv=0.76D-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 0.000064951 -0.000004192 0.000036892 2 1 -0.000008299 0.000018124 -0.000012157 3 1 -0.000039357 -0.000025681 -0.000017669 4 1 -0.000028725 -0.000020412 0.000020899 5 6 -0.000024839 -0.000046559 0.000035876 6 1 -0.000018742 -0.000006235 0.000022103 7 1 0.000058155 0.000006825 0.000003501 8 1 -0.000009710 -0.000013380 -0.000017970 9 6 -0.000038947 0.000022903 0.000070775 10 1 0.000012756 -0.000025809 -0.000009794 11 1 -0.000016496 -0.000020168 -0.000027845 12 1 0.000031022 -0.000021241 -0.000001690 13 6 0.000072156 0.000025902 -0.000131942 14 1 -0.000001671 0.000011633 -0.000003210 15 1 0.000015378 0.000021202 0.000015267 16 1 -0.000005884 0.000006383 0.000035173 17 7 -0.000061748 0.000070704 -0.000018210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131942 RMS 0.000035696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126520 RMS 0.000023805 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.49D-06 DEPred=-1.35D-07 R= 1.10D+01 TightC=F SS= 1.41D+00 RLast= 3.43D-03 DXNew= 1.7838D-01 1.0301D-02 Trust test= 1.10D+01 RLast= 3.43D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00045 0.00362 0.00435 0.00610 0.03842 Eigenvalues --- 0.04230 0.04816 0.05032 0.05677 0.05821 Eigenvalues --- 0.05830 0.05996 0.06260 0.06558 0.07180 Eigenvalues --- 0.11784 0.14323 0.14912 0.15035 0.15857 Eigenvalues --- 0.15984 0.16018 0.16174 0.17066 0.18009 Eigenvalues --- 0.19717 0.20262 0.21860 0.25747 0.28597 Eigenvalues --- 0.32483 0.34169 0.36408 0.36534 0.37132 Eigenvalues --- 0.37228 0.37230 0.37232 0.37264 0.37489 Eigenvalues --- 0.37655 0.38094 0.39072 0.40331 0.66372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.59981393D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.43436 0.59407 -0.05214 0.01322 0.01049 Iteration 1 RMS(Cart)= 0.00120408 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000113 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 (Linear) (Quad) (Total) R1 2.06008 -0.00001 -0.00001 0.00003 0.00002 2.06010 R2 2.06009 0.00001 -0.00002 0.00007 0.00005 2.06014 R3 2.06010 0.00000 -0.00001 0.00000 -0.00001 2.06009 R4 2.85222 0.00003 0.00000 0.00025 0.00025 2.85247 R5 2.06010 0.00003 -0.00003 0.00009 0.00006 2.06015 R6 2.06018 -0.00001 -0.00004 0.00005 0.00001 2.06019 R7 2.06007 0.00002 0.00002 0.00002 0.00004 2.06011 R8 2.85228 0.00000 0.00002 -0.00016 -0.00015 2.85213 R9 2.06014 0.00001 -0.00004 0.00015 0.00010 2.06025 R10 2.06013 -0.00001 -0.00002 0.00003 0.00001 2.06014 R11 2.06013 0.00000 -0.00004 0.00004 0.00000 2.06013 R12 2.85225 0.00000 0.00003 0.00002 0.00004 2.85229 R13 2.06013 0.00001 -0.00003 0.00002 -0.00001 2.06012 R14 2.06012 0.00001 -0.00001 0.00005 0.00004 2.06016 R15 2.06023 -0.00003 -0.00007 -0.00004 -0.00011 2.06011 R16 2.85204 0.00013 0.00013 0.00044 0.00057 2.85261 A1 1.92044 0.00002 0.00008 0.00034 0.00041 1.92086 A2 1.92058 0.00001 0.00020 -0.00025 -0.00006 1.92052 A3 1.90040 -0.00002 0.00006 0.00001 0.00007 1.90047 A4 1.92101 -0.00003 -0.00017 -0.00033 -0.00051 1.92051 A5 1.90054 0.00001 -0.00004 0.00012 0.00008 1.90062 A6 1.90049 0.00001 -0.00012 0.00013 0.00000 1.90049 A7 1.92027 0.00002 0.00015 -0.00015 0.00001 1.92028 A8 1.92062 -0.00001 -0.00002 0.00031 0.00029 1.92091 A9 1.90050 0.00003 -0.00006 0.00034 0.00028 1.90078 A10 1.92057 0.00003 0.00003 -0.00008 -0.00005 1.92053 A11 1.90115 -0.00009 -0.00041 -0.00046 -0.00086 1.90029 A12 1.90037 0.00002 0.00029 0.00004 0.00033 1.90070 A13 1.92047 0.00004 0.00019 -0.00007 0.00012 1.92059 A14 1.92079 0.00000 -0.00010 0.00020 0.00010 1.92089 A15 1.90076 -0.00003 -0.00026 0.00020 -0.00006 1.90070 A16 1.92061 0.00003 0.00005 -0.00005 0.00000 1.92061 A17 1.90052 -0.00004 0.00002 -0.00030 -0.00028 1.90024 A18 1.90033 0.00001 0.00009 0.00002 0.00011 1.90045 A19 1.92049 -0.00001 -0.00007 0.00048 0.00040 1.92090 A20 1.92076 0.00001 -0.00007 -0.00015 -0.00022 1.92053 A21 1.90053 0.00001 0.00013 -0.00009 0.00005 1.90058 A22 1.92048 0.00002 -0.00004 0.00007 0.00003 1.92050 A23 1.90053 0.00000 0.00011 0.00015 0.00026 1.90080 A24 1.90069 -0.00003 -0.00006 -0.00047 -0.00053 1.90016 A25 1.91061 -0.00001 0.00008 -0.00008 0.00000 1.91061 A26 1.91077 -0.00001 -0.00011 -0.00011 -0.00022 1.91056 A27 1.91039 0.00000 0.00004 0.00005 0.00008 1.91048 A28 1.91092 -0.00001 -0.00023 -0.00002 -0.00026 1.91067 A29 1.91044 0.00002 0.00017 0.00003 0.00020 1.91064 A30 1.91067 0.00000 0.00005 0.00014 0.00019 1.91085 D1 -3.14127 0.00001 0.00063 0.00146 0.00209 -3.13918 D2 -1.04645 -0.00001 0.00033 0.00131 0.00164 -1.04480 D3 1.04793 -0.00001 0.00035 0.00145 0.00179 1.04972 D4 -1.04716 0.00003 0.00074 0.00194 0.00268 -1.04448 D5 1.04766 0.00001 0.00043 0.00180 0.00223 1.04989 D6 -3.14115 0.00001 0.00045 0.00193 0.00238 -3.13877 D7 1.04768 0.00000 0.00043 0.00168 0.00212 1.04980 D8 -3.14068 -0.00002 0.00013 0.00154 0.00167 -3.13901 D9 -1.04631 -0.00002 0.00015 0.00167 0.00182 -1.04449 D10 1.04818 0.00000 -0.00041 0.00072 0.00031 1.04849 D11 -1.04654 0.00002 -0.00019 0.00092 0.00073 -1.04582 D12 -3.14104 0.00001 -0.00021 0.00074 0.00053 -3.14051 D13 -3.14069 -0.00001 -0.00050 0.00047 -0.00003 -3.14072 D14 1.04777 0.00001 -0.00028 0.00067 0.00039 1.04816 D15 -1.04672 0.00000 -0.00030 0.00049 0.00019 -1.04653 D16 -1.04609 -0.00002 -0.00053 0.00012 -0.00041 -1.04649 D17 -3.14081 0.00000 -0.00031 0.00032 0.00001 -3.14080 D18 1.04788 -0.00001 -0.00033 0.00015 -0.00018 1.04770 D19 1.04545 0.00001 0.00050 0.00088 0.00138 1.04683 D20 3.14008 -0.00002 0.00039 0.00070 0.00109 3.14117 D21 -1.04875 0.00001 0.00049 0.00080 0.00129 -1.04747 D22 3.13978 0.00001 0.00059 0.00072 0.00132 3.14110 D23 -1.04878 -0.00002 0.00049 0.00054 0.00103 -1.04775 D24 1.04558 0.00001 0.00058 0.00065 0.00123 1.04681 D25 -1.04915 0.00002 0.00072 0.00050 0.00122 -1.04793 D26 1.04547 0.00000 0.00061 0.00032 0.00094 1.04641 D27 3.13982 0.00002 0.00071 0.00043 0.00114 3.14096 D28 -3.14069 0.00000 -0.00018 0.00188 0.00169 -3.13900 D29 1.04840 0.00000 -0.00041 0.00193 0.00152 1.04992 D30 -1.04625 -0.00001 -0.00026 0.00186 0.00160 -1.04466 D31 -1.04646 -0.00001 -0.00012 0.00249 0.00237 -1.04409 D32 -3.14056 -0.00001 -0.00035 0.00255 0.00220 -3.13836 D33 1.04798 -0.00001 -0.00020 0.00247 0.00227 1.05025 D34 1.04785 0.00000 -0.00014 0.00239 0.00225 1.05010 D35 -1.04625 0.00000 -0.00037 0.00245 0.00207 -1.04418 D36 -3.14090 0.00000 -0.00022 0.00237 0.00215 -3.13875 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004204 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-1.675085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321399 -0.531235 -0.000140 2 1 0 0.768699 -0.519900 0.002299 3 1 0 -0.692040 -1.037060 0.891634 4 1 0 -0.687708 -1.035076 -0.894791 5 6 0 -2.334174 0.891387 0.000173 6 1 0 -2.687247 0.376627 0.893968 7 1 0 -2.687197 1.922851 -0.000552 8 1 0 -2.687238 0.375112 -0.892725 9 6 0 -0.321848 1.603133 1.232626 10 1 0 0.768334 1.597608 1.223382 11 1 0 -0.690353 2.629095 1.222806 12 1 0 -0.690925 1.082014 2.116194 13 6 0 -0.321953 1.603452 -1.232493 14 1 0 -0.688469 2.630107 -1.221634 15 1 0 0.768182 1.595491 -1.224924 16 1 0 -0.693149 1.083621 -2.115923 17 7 0 -0.824891 0.891783 0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090181 1.786653 0.000000 4 H 1.090155 1.786421 1.786431 0.000000 5 C 2.464775 3.408747 2.685184 2.687577 0.000000 6 H 2.687169 3.679999 2.445275 3.031620 1.090187 7 H 3.408744 4.232051 3.679364 3.680619 1.090204 8 H 2.686144 3.680437 3.026381 2.446785 1.090165 9 C 2.464800 2.685194 2.687739 3.408798 2.464747 10 H 2.686354 2.444357 3.030548 3.679367 3.408892 11 H 3.408725 3.678945 3.681083 4.232065 2.686375 12 H 2.686632 3.027405 2.447452 3.680775 2.685917 13 C 2.464869 2.687536 3.408985 2.685079 2.464860 14 H 3.408939 3.680202 4.232496 3.679727 2.687807 15 H 2.685190 2.445599 3.679998 3.024647 3.408994 16 H 2.687470 3.032349 3.680039 2.445419 2.684730 17 N 1.509464 2.128938 2.129065 2.128951 1.509283 6 7 8 9 10 6 H 0.000000 7 H 1.786330 0.000000 8 H 1.786693 1.786468 0.000000 9 C 2.685911 2.686600 3.408845 0.000000 10 H 3.679721 3.680284 4.232421 1.090235 0.000000 11 H 3.028090 2.445970 3.680144 1.090179 1.786543 12 H 2.444731 3.028650 3.679479 1.090173 1.786725 13 C 3.409039 2.685903 2.686789 2.465118 2.687021 14 H 3.680904 2.446664 3.031215 2.685605 3.027612 15 H 4.232650 3.680475 3.679621 2.688452 2.448307 16 H 3.679090 3.025777 2.444297 3.408890 3.681178 17 N 2.129027 2.128682 2.128949 1.509368 2.129078 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 C 2.686290 3.409067 0.000000 14 H 2.444440 3.679360 1.090171 0.000000 15 H 3.031013 3.681809 1.090190 1.786694 0.000000 16 H 3.679076 4.232117 1.090165 1.786447 1.786443 17 N 2.128700 2.128847 1.509537 2.129088 2.129265 16 17 16 H 0.000000 17 N 2.128781 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 0.151976 -1.317071 -0.721441 2 1 0 0.429142 -2.085174 0.000809 3 1 0 -0.796885 -1.572676 -1.193483 4 1 0 0.930579 -1.217290 -1.477919 5 6 0 -0.387394 1.073139 -0.988071 6 1 0 -1.333559 0.798614 -1.454887 7 1 0 -0.493674 2.019540 -0.457436 8 1 0 0.393111 1.154770 -1.744780 9 6 0 -1.073408 -0.124660 1.053899 10 1 0 -0.784662 -0.901852 1.761863 11 1 0 -1.174783 0.830861 1.568866 12 1 0 -2.013694 -0.390046 0.570258 13 6 0 1.308828 0.368438 0.655633 14 1 0 1.187968 1.318878 1.175756 15 1 0 1.581353 -0.413722 1.364485 16 1 0 2.075587 0.458676 -0.114040 17 7 0 -0.000070 0.000050 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179060 4.6173653 4.6171062 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0900289556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.848282 0.120402 -0.440962 -0.267344 Ang= 63.95 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273303 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 -0.000054262 0.000020094 -0.000008218 2 1 0.000019424 0.000030648 0.000005137 3 1 0.000033600 0.000010158 0.000019488 4 1 0.000001973 -0.000012468 0.000012355 5 6 -0.000062416 0.000084450 0.000002772 6 1 0.000021088 -0.000026584 -0.000012028 7 1 -0.000033526 0.000001923 -0.000022799 8 1 -0.000052743 -0.000011595 -0.000006687 9 6 -0.000005619 0.000135154 0.000040144 10 1 -0.000062744 -0.000042245 -0.000043639 11 1 -0.000008606 -0.000020545 0.000000992 12 1 0.000033353 -0.000051938 -0.000016945 13 6 -0.000096871 -0.000043502 -0.000020589 14 1 -0.000004736 -0.000017000 0.000029325 15 1 -0.000019819 0.000022935 0.000072975 16 1 0.000059926 -0.000011016 -0.000027882 17 7 0.000231976 -0.000068469 -0.000024402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231976 RMS 0.000052104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127578 RMS 0.000034881 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 Swapping 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= 3.80D-06 DEPred=-1.68D-07 R=-2.27D+01 Trust test=-2.27D+01 RLast= 9.63D-03 DXMaxT set to 5.30D-02 ITU= -1 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00178 0.00308 0.00391 0.00683 0.02873 Eigenvalues --- 0.04134 0.04824 0.05020 0.05720 0.05821 Eigenvalues --- 0.05860 0.06112 0.06501 0.06672 0.07423 Eigenvalues --- 0.08589 0.14170 0.14839 0.15137 0.15743 Eigenvalues --- 0.15985 0.16159 0.16823 0.16854 0.18027 Eigenvalues --- 0.19106 0.20042 0.23129 0.25384 0.30995 Eigenvalues --- 0.33899 0.34291 0.36300 0.36613 0.36892 Eigenvalues --- 0.37101 0.37231 0.37234 0.37286 0.37389 Eigenvalues --- 0.37913 0.38636 0.40163 0.41552 0.68461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.18754003D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12551 0.30068 0.51603 -0.03523 0.09301 Iteration 1 RMS(Cart)= 0.00122943 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000134 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 (Linear) (Quad) (Total) R1 2.06010 0.00001 -0.00002 0.00000 -0.00003 2.06008 R2 2.06014 0.00000 -0.00006 0.00002 -0.00004 2.06010 R3 2.06009 0.00000 0.00001 -0.00004 -0.00003 2.06006 R4 2.85247 -0.00005 -0.00018 0.00005 -0.00013 2.85234 R5 2.06015 -0.00001 -0.00007 0.00003 -0.00004 2.06011 R6 2.06019 0.00002 -0.00004 0.00003 -0.00001 2.06017 R7 2.06011 0.00002 -0.00001 -0.00002 -0.00003 2.06009 R8 2.85213 0.00013 0.00017 -0.00008 0.00009 2.85222 R9 2.06025 -0.00006 -0.00013 0.00006 -0.00007 2.06017 R10 2.06014 -0.00002 -0.00002 0.00001 -0.00001 2.06013 R11 2.06013 0.00000 -0.00003 0.00003 -0.00001 2.06012 R12 2.85229 -0.00002 0.00001 -0.00007 -0.00006 2.85223 R13 2.06012 -0.00002 -0.00001 0.00000 -0.00002 2.06011 R14 2.06016 -0.00002 -0.00003 -0.00002 -0.00006 2.06011 R15 2.06011 0.00001 0.00004 -0.00007 -0.00002 2.06009 R16 2.85261 -0.00009 -0.00034 0.00011 -0.00023 2.85238 A1 1.92086 0.00000 -0.00028 0.00006 -0.00021 1.92065 A2 1.92052 0.00001 0.00025 0.00004 0.00029 1.92081 A3 1.90047 -0.00004 -0.00002 -0.00007 -0.00009 1.90038 A4 1.92051 0.00000 0.00029 -0.00013 0.00015 1.92066 A5 1.90062 0.00000 -0.00013 0.00011 -0.00002 1.90060 A6 1.90049 0.00003 -0.00011 -0.00002 -0.00013 1.90036 A7 1.92028 0.00001 0.00015 -0.00011 0.00004 1.92032 A8 1.92091 -0.00002 -0.00026 0.00012 -0.00013 1.92077 A9 1.90078 -0.00005 -0.00032 0.00017 -0.00015 1.90063 A10 1.92053 -0.00004 0.00010 -0.00001 0.00008 1.92061 A11 1.90029 0.00003 0.00038 -0.00008 0.00030 1.90059 A12 1.90070 0.00007 -0.00005 -0.00009 -0.00014 1.90055 A13 1.92059 0.00004 0.00009 -0.00003 0.00006 1.92065 A14 1.92089 0.00003 -0.00015 -0.00014 -0.00029 1.92059 A15 1.90070 -0.00010 -0.00020 0.00020 0.00000 1.90070 A16 1.92061 0.00003 0.00006 -0.00007 -0.00001 1.92060 A17 1.90024 0.00003 0.00026 -0.00003 0.00023 1.90047 A18 1.90045 -0.00003 -0.00006 0.00008 0.00002 1.90046 A19 1.92090 0.00003 -0.00042 0.00014 -0.00028 1.92061 A20 1.92053 0.00001 0.00014 0.00007 0.00021 1.92075 A21 1.90058 -0.00004 0.00009 -0.00017 -0.00008 1.90050 A22 1.92050 0.00001 -0.00005 0.00010 0.00005 1.92055 A23 1.90080 -0.00009 -0.00014 -0.00004 -0.00018 1.90062 A24 1.90016 0.00009 0.00040 -0.00012 0.00028 1.90044 A25 1.91061 0.00003 0.00007 -0.00003 0.00004 1.91065 A26 1.91056 -0.00002 0.00009 0.00001 0.00010 1.91066 A27 1.91048 0.00001 -0.00003 -0.00007 -0.00010 1.91037 A28 1.91067 0.00000 -0.00001 0.00011 0.00010 1.91076 A29 1.91064 -0.00001 0.00000 -0.00005 -0.00005 1.91059 A30 1.91085 -0.00001 -0.00013 0.00003 -0.00010 1.91076 D1 -3.13918 0.00000 -0.00134 -0.00064 -0.00198 -3.14116 D2 -1.04480 0.00000 -0.00125 -0.00052 -0.00177 -1.04658 D3 1.04972 -0.00001 -0.00137 -0.00052 -0.00189 1.04783 D4 -1.04448 -0.00002 -0.00177 -0.00053 -0.00230 -1.04678 D5 1.04989 -0.00002 -0.00167 -0.00041 -0.00209 1.04780 D6 -3.13877 -0.00003 -0.00179 -0.00041 -0.00220 -3.14098 D7 1.04980 0.00000 -0.00156 -0.00064 -0.00220 1.04760 D8 -3.13901 0.00000 -0.00147 -0.00052 -0.00199 -3.14100 D9 -1.04449 -0.00001 -0.00159 -0.00052 -0.00211 -1.04660 D10 1.04849 -0.00002 -0.00059 0.00012 -0.00047 1.04802 D11 -1.04582 0.00000 -0.00074 0.00006 -0.00068 -1.04650 D12 -3.14051 0.00001 -0.00058 -0.00002 -0.00060 -3.14111 D13 -3.14072 -0.00002 -0.00037 0.00004 -0.00033 -3.14105 D14 1.04816 0.00000 -0.00052 -0.00002 -0.00055 1.04761 D15 -1.04653 0.00001 -0.00036 -0.00010 -0.00046 -1.04699 D16 -1.04649 -0.00001 -0.00006 -0.00008 -0.00014 -1.04663 D17 -3.14080 0.00001 -0.00021 -0.00014 -0.00035 -3.14115 D18 1.04770 0.00002 -0.00005 -0.00021 -0.00027 1.04743 D19 1.04683 -0.00002 -0.00070 -0.00003 -0.00073 1.04610 D20 3.14117 0.00000 -0.00056 0.00001 -0.00056 3.14061 D21 -1.04747 -0.00001 -0.00065 0.00003 -0.00061 -1.04808 D22 3.14110 0.00000 -0.00056 0.00003 -0.00052 3.14058 D23 -1.04775 0.00001 -0.00042 0.00007 -0.00035 -1.04809 D24 1.04681 0.00000 -0.00050 0.00010 -0.00040 1.04641 D25 -1.04793 0.00003 -0.00036 -0.00002 -0.00039 -1.04832 D26 1.04641 0.00005 -0.00022 0.00001 -0.00021 1.04620 D27 3.14096 0.00004 -0.00031 0.00004 -0.00027 3.14069 D28 -3.13900 0.00003 -0.00158 -0.00065 -0.00223 -3.14123 D29 1.04992 0.00000 -0.00165 -0.00054 -0.00219 1.04772 D30 -1.04466 0.00000 -0.00157 -0.00066 -0.00223 -1.04688 D31 -1.04409 -0.00002 -0.00213 -0.00060 -0.00273 -1.04682 D32 -3.13836 -0.00005 -0.00220 -0.00049 -0.00269 -3.14105 D33 1.05025 -0.00004 -0.00211 -0.00061 -0.00272 1.04753 D34 1.05010 -0.00001 -0.00204 -0.00057 -0.00261 1.04749 D35 -1.04418 -0.00005 -0.00211 -0.00046 -0.00257 -1.04675 D36 -3.13875 -0.00004 -0.00202 -0.00058 -0.00260 -3.14135 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-3.531797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321635 -0.531255 -0.000328 2 1 0 0.768451 -0.519952 0.000163 3 1 0 -0.690479 -1.036480 0.892504 4 1 0 -0.689845 -1.035427 -0.893991 5 6 0 -2.334266 0.891605 0.000057 6 1 0 -2.687340 0.376313 0.893518 7 1 0 -2.687425 1.923016 -0.000179 8 1 0 -2.687188 0.375645 -0.893062 9 6 0 -0.321752 1.603040 1.232583 10 1 0 0.768391 1.596786 1.223625 11 1 0 -0.689632 2.629221 1.222757 12 1 0 -0.691107 1.082174 2.116179 13 6 0 -0.321885 1.603352 -1.232327 14 1 0 -0.690146 2.629383 -1.222496 15 1 0 0.768222 1.597545 -1.223150 16 1 0 -0.690804 1.082285 -2.115968 17 7 0 -0.824935 0.891757 0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090145 0.000000 3 H 1.090159 1.786492 0.000000 4 H 1.090138 1.786576 1.786495 0.000000 5 C 2.464796 3.408717 2.686264 2.686428 0.000000 6 H 2.686857 3.680200 2.446107 3.029551 1.090165 7 H 3.408872 4.232160 3.680121 3.679892 1.090197 8 H 2.686128 3.679862 3.028067 2.445506 1.090151 9 C 2.464809 2.685981 2.686760 3.408711 2.464847 10 H 2.686034 2.444881 3.028537 3.679578 3.408941 11 H 3.408807 3.679407 3.680548 4.232052 2.686843 12 H 2.686869 3.028967 2.446646 3.680402 2.685938 13 C 2.464624 2.686315 3.408737 2.685707 2.464759 14 H 3.408684 3.679771 4.232231 3.679504 2.686567 15 H 2.686052 2.445463 3.679931 3.027680 3.408816 16 H 2.686211 3.028960 3.679683 2.444981 2.686054 17 N 1.509396 2.128803 2.128976 2.128781 1.509331 6 7 8 9 10 6 H 0.000000 7 H 1.786333 0.000000 8 H 1.786580 1.786504 0.000000 9 C 2.686229 2.686725 3.408833 0.000000 10 H 3.679755 3.680596 4.232324 1.090198 0.000000 11 H 3.028998 2.446523 3.680424 1.090175 1.786548 12 H 2.445012 3.028411 3.679545 1.090169 1.786508 13 C 3.408845 2.686290 2.686452 2.464910 2.687089 14 H 3.680031 2.445841 3.029197 2.686355 3.029372 15 H 4.232329 3.680094 3.679926 2.686764 2.446776 16 H 3.679886 3.028182 2.445482 3.408838 3.680604 17 N 2.128945 2.128935 2.128877 1.509337 2.129022 11 12 13 14 15 11 H 0.000000 12 H 1.786494 0.000000 13 C 2.686090 3.408878 0.000000 14 H 2.445252 3.679757 1.090162 0.000000 15 H 3.028557 3.680540 1.090161 1.786485 0.000000 16 H 3.679687 4.232147 1.090153 1.786563 1.786442 17 N 2.128837 2.128828 1.509415 2.128916 2.129004 16 17 16 H 0.000000 17 N 2.128870 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 0.519877 -0.660520 -1.253606 2 1 0 0.619842 -1.730933 -1.072943 3 1 0 -0.186045 -0.482863 -2.065123 4 1 0 1.490585 -0.231083 -1.502022 5 6 0 -0.144245 1.483837 -0.235818 6 1 0 -0.845916 1.644727 -1.054495 7 1 0 -0.519506 1.951245 0.674807 8 1 0 0.831319 1.896793 -0.493055 9 6 0 -1.344571 -0.585812 0.356839 10 1 0 -1.229916 -1.656992 0.524045 11 1 0 -1.710504 -0.103187 1.263286 12 1 0 -2.036691 -0.408172 -0.466497 13 6 0 0.969036 -0.237562 1.132549 14 1 0 0.584664 0.242644 2.032612 15 1 0 1.066518 -1.311216 1.294462 16 1 0 1.935867 0.189189 0.865049 17 7 0 -0.000114 0.000027 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179804 4.6177844 4.6173540 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0953150630 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933492 -0.311516 0.177582 0.003748 Ang= -42.03 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275005 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000032891 -0.000008611 0.000040257 2 1 -0.000007224 -0.000003164 -0.000029606 3 1 -0.000006242 0.000015900 0.000014130 4 1 -0.000006580 0.000000892 -0.000000625 5 6 -0.000050153 0.000067600 0.000045271 6 1 0.000023779 -0.000030326 -0.000014929 7 1 -0.000001882 -0.000018939 -0.000021833 8 1 0.000020611 0.000007640 -0.000017882 9 6 -0.000059637 0.000035015 0.000034022 10 1 0.000004205 -0.000005823 -0.000002821 11 1 0.000009195 0.000024984 0.000027164 12 1 0.000009437 0.000004182 0.000035926 13 6 0.000018973 0.000043227 0.000038026 14 1 0.000019765 -0.000019835 -0.000023927 15 1 -0.000008782 -0.000006942 -0.000000880 16 1 -0.000031313 -0.000026059 -0.000020697 17 7 0.000032955 -0.000079740 -0.000101596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101596 RMS 0.000031496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092228 RMS 0.000019583 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.70D-06 DEPred=-3.53D-07 R= 4.82D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 8.9191D-02 3.0032D-02 Trust test= 4.82D+00 RLast= 1.00D-02 DXMaxT set to 5.30D-02 ITU= 1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00113 0.00275 0.00384 0.01160 0.03766 Eigenvalues --- 0.04476 0.04868 0.04996 0.05686 0.05781 Eigenvalues --- 0.05821 0.06065 0.06458 0.06823 0.07370 Eigenvalues --- 0.12446 0.13570 0.14256 0.14955 0.15702 Eigenvalues --- 0.15937 0.16158 0.16758 0.17145 0.19479 Eigenvalues --- 0.20269 0.22614 0.24554 0.27120 0.30211 Eigenvalues --- 0.32895 0.35339 0.36343 0.36706 0.36947 Eigenvalues --- 0.37063 0.37230 0.37256 0.37311 0.38045 Eigenvalues --- 0.39271 0.39456 0.42359 0.54779 0.83934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.46895461D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.32057 -0.00197 0.27399 0.47174 -0.06433 Iteration 1 RMS(Cart)= 0.00076473 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00001 -0.00001 0.00000 -0.00001 2.06007 R2 2.06010 0.00000 -0.00002 0.00006 0.00003 2.06014 R3 2.06006 0.00001 0.00001 -0.00005 -0.00004 2.06002 R4 2.85234 0.00000 -0.00012 0.00018 0.00007 2.85241 R5 2.06011 0.00000 -0.00005 0.00006 0.00001 2.06012 R6 2.06017 -0.00002 -0.00004 0.00006 0.00003 2.06020 R7 2.06009 0.00000 0.00000 0.00001 0.00000 2.06009 R8 2.85222 0.00001 0.00002 -0.00017 -0.00015 2.85207 R9 2.06017 0.00001 -0.00007 0.00016 0.00009 2.06026 R10 2.06013 0.00002 -0.00003 0.00005 0.00002 2.06016 R11 2.06012 0.00003 -0.00003 0.00010 0.00007 2.06019 R12 2.85223 0.00009 0.00001 -0.00007 -0.00006 2.85217 R13 2.06011 -0.00002 -0.00001 -0.00002 -0.00003 2.06007 R14 2.06011 -0.00001 -0.00001 -0.00005 -0.00007 2.06004 R15 2.06009 0.00004 0.00002 -0.00007 -0.00005 2.06004 R16 2.85238 0.00000 -0.00018 0.00035 0.00018 2.85256 A1 1.92065 0.00002 -0.00008 0.00016 0.00008 1.92073 A2 1.92081 -0.00001 -0.00002 0.00014 0.00012 1.92093 A3 1.90038 0.00001 0.00009 -0.00008 0.00001 1.90039 A4 1.92066 0.00001 0.00009 -0.00018 -0.00010 1.92057 A5 1.90060 -0.00002 -0.00005 0.00016 0.00012 1.90072 A6 1.90036 -0.00001 -0.00003 -0.00020 -0.00023 1.90013 A7 1.92032 0.00002 0.00009 -0.00006 0.00003 1.92034 A8 1.92077 0.00002 -0.00014 0.00042 0.00028 1.92106 A9 1.90063 -0.00003 -0.00010 0.00012 0.00002 1.90066 A10 1.92061 0.00000 -0.00005 -0.00007 -0.00011 1.92050 A11 1.90059 0.00003 0.00004 -0.00018 -0.00013 1.90045 A12 1.90055 -0.00004 0.00016 -0.00025 -0.00009 1.90046 A13 1.92065 -0.00001 0.00001 0.00003 0.00004 1.92069 A14 1.92059 -0.00001 -0.00001 -0.00035 -0.00037 1.92022 A15 1.90070 -0.00003 -0.00014 0.00038 0.00024 1.90094 A16 1.92060 -0.00003 0.00002 -0.00009 -0.00007 1.92053 A17 1.90047 0.00005 0.00007 -0.00007 0.00000 1.90046 A18 1.90046 0.00003 0.00006 0.00011 0.00017 1.90063 A19 1.92061 -0.00001 -0.00013 0.00035 0.00022 1.92083 A20 1.92075 -0.00001 -0.00006 0.00012 0.00005 1.92080 A21 1.90050 0.00004 0.00012 -0.00026 -0.00014 1.90035 A22 1.92055 0.00001 -0.00009 0.00024 0.00014 1.92070 A23 1.90062 0.00000 0.00006 -0.00004 0.00002 1.90064 A24 1.90044 -0.00003 0.00012 -0.00043 -0.00031 1.90014 A25 1.91065 0.00001 0.00005 -0.00005 -0.00001 1.91065 A26 1.91066 0.00000 -0.00002 0.00008 0.00006 1.91072 A27 1.91037 -0.00001 0.00003 -0.00026 -0.00023 1.91015 A28 1.91076 -0.00001 -0.00007 0.00008 0.00001 1.91077 A29 1.91059 -0.00001 0.00002 -0.00010 -0.00008 1.91051 A30 1.91076 0.00002 -0.00001 0.00026 0.00024 1.91100 D1 -3.14116 -0.00001 0.00066 -0.00175 -0.00109 3.14094 D2 -1.04658 -0.00003 0.00060 -0.00164 -0.00105 -1.04762 D3 1.04783 -0.00001 0.00059 -0.00144 -0.00085 1.04698 D4 -1.04678 0.00000 0.00059 -0.00151 -0.00092 -1.04770 D5 1.04780 -0.00001 0.00052 -0.00140 -0.00088 1.04692 D6 -3.14098 0.00001 0.00052 -0.00120 -0.00068 3.14153 D7 1.04760 -0.00001 0.00065 -0.00175 -0.00110 1.04649 D8 -3.14100 -0.00002 0.00058 -0.00165 -0.00106 3.14112 D9 -1.04660 0.00000 0.00058 -0.00144 -0.00087 -1.04746 D10 1.04802 -0.00002 -0.00041 -0.00047 -0.00088 1.04714 D11 -1.04650 -0.00001 -0.00038 -0.00057 -0.00095 -1.04745 D12 -3.14111 -0.00003 -0.00033 -0.00088 -0.00121 3.14087 D13 -3.14105 0.00001 -0.00034 -0.00057 -0.00091 3.14122 D14 1.04761 0.00001 -0.00031 -0.00068 -0.00098 1.04663 D15 -1.04699 0.00000 -0.00026 -0.00098 -0.00124 -1.04823 D16 -1.04663 0.00000 -0.00028 -0.00090 -0.00118 -1.04781 D17 -3.14115 0.00000 -0.00024 -0.00101 -0.00125 3.14078 D18 1.04743 -0.00001 -0.00020 -0.00131 -0.00151 1.04592 D19 1.04610 0.00000 -0.00006 0.00003 -0.00003 1.04606 D20 3.14061 0.00000 -0.00005 0.00006 0.00000 3.14061 D21 -1.04808 0.00000 -0.00008 0.00014 0.00006 -1.04802 D22 3.14058 0.00000 -0.00009 0.00025 0.00016 3.14074 D23 -1.04809 0.00000 -0.00009 0.00028 0.00019 -1.04790 D24 1.04641 -0.00001 -0.00012 0.00036 0.00025 1.04666 D25 -1.04832 0.00001 0.00001 0.00016 0.00017 -1.04815 D26 1.04620 0.00001 0.00001 0.00019 0.00020 1.04640 D27 3.14069 0.00001 -0.00002 0.00028 0.00026 3.14096 D28 -3.14123 0.00000 0.00008 -0.00162 -0.00153 3.14042 D29 1.04772 0.00000 0.00000 -0.00133 -0.00134 1.04638 D30 -1.04688 0.00000 0.00008 -0.00153 -0.00145 -1.04833 D31 -1.04682 0.00001 0.00003 -0.00137 -0.00134 -1.04816 D32 -3.14105 0.00001 -0.00006 -0.00108 -0.00114 3.14099 D33 1.04753 0.00001 0.00002 -0.00127 -0.00126 1.04627 D34 1.04749 0.00000 0.00002 -0.00135 -0.00133 1.04615 D35 -1.04675 0.00000 -0.00007 -0.00107 -0.00114 -1.04789 D36 -3.14135 0.00001 0.00001 -0.00126 -0.00125 3.14058 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-9.273603D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321690 -0.531243 -0.000328 2 1 0 0.768394 -0.520016 -0.000868 3 1 0 -0.689812 -1.036371 0.892878 4 1 0 -0.690895 -1.035416 -0.893553 5 6 0 -2.334164 0.891766 0.000018 6 1 0 -2.687369 0.375629 0.892944 7 1 0 -2.687133 1.923257 0.000789 8 1 0 -2.686945 0.376947 -0.893816 9 6 0 -0.321795 1.603043 1.232703 10 1 0 0.768397 1.596858 1.224057 11 1 0 -0.689780 2.629202 1.222965 12 1 0 -0.691003 1.082166 2.116398 13 6 0 -0.321801 1.603175 -1.232470 14 1 0 -0.691238 2.628771 -1.223442 15 1 0 0.768272 1.598386 -1.222702 16 1 0 -0.689900 1.081021 -2.115777 17 7 0 -0.824915 0.891833 0.000204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090142 0.000000 3 H 1.090178 1.786553 0.000000 4 H 1.090116 1.786631 1.786432 0.000000 5 C 2.464753 3.408665 2.686784 2.685672 0.000000 6 H 2.686408 3.680133 2.446217 3.027958 1.090169 7 H 3.408796 4.232050 3.680287 3.679478 1.090211 8 H 2.686551 3.679845 3.029568 2.445196 1.090152 9 C 2.464862 2.686557 2.686527 3.408617 2.464763 10 H 2.686303 2.445730 3.028192 3.680037 3.409005 11 H 3.408863 3.679892 3.680405 4.231911 2.686686 12 H 2.687008 3.029792 2.446467 3.680212 2.686130 13 C 2.464531 2.685760 3.408775 2.685751 2.464698 14 H 3.408557 3.679684 4.232267 3.679008 2.685749 15 H 2.686546 2.445507 3.680168 3.028930 3.408733 16 H 2.685162 3.027009 3.679043 2.444001 2.686263 17 N 1.509431 2.128838 2.129107 2.128627 1.509250 6 7 8 9 10 6 H 0.000000 7 H 1.786363 0.000000 8 H 1.786760 1.786447 0.000000 9 C 2.686619 2.686069 3.408713 0.000000 10 H 3.680130 3.680164 4.232370 1.090244 0.000000 11 H 3.029499 2.445709 3.679956 1.090187 1.786621 12 H 2.445713 3.027832 3.680014 1.090204 1.786345 13 C 3.408837 2.686666 2.685559 2.465173 2.687582 14 H 3.679712 2.445422 3.026915 2.687239 3.030781 15 H 4.232321 3.679985 3.679483 2.686499 2.446760 16 H 3.679655 3.029546 2.444810 3.408859 3.680653 17 N 2.128894 2.128776 2.128740 1.509305 2.129206 11 12 13 14 15 11 H 0.000000 12 H 1.786490 0.000000 13 C 2.686503 3.409205 0.000000 14 H 2.446407 3.680560 1.090144 0.000000 15 H 3.028164 3.680428 1.090126 1.786579 0.000000 16 H 3.680225 4.232175 1.090125 1.786559 1.786481 17 N 2.128815 2.128952 1.509508 2.128880 2.129074 16 17 16 H 0.000000 17 N 2.128707 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 0.431938 -0.999087 -1.045595 2 1 0 0.466379 -1.990438 -0.593439 3 1 0 -0.287444 -0.986651 -1.864632 4 1 0 1.420138 -0.720720 -1.412101 5 6 0 -0.051513 1.378602 -0.612146 6 1 0 -0.766912 1.373279 -1.434730 7 1 0 -0.364715 2.091982 0.150450 8 1 0 0.940930 1.638021 -0.981186 9 6 0 -1.368500 -0.372392 0.516845 10 1 0 -1.321234 -1.369244 0.955803 11 1 0 -1.670615 0.354239 1.271327 12 1 0 -2.074240 -0.363527 -0.314058 13 6 0 0.988260 -0.007231 1.140873 14 1 0 0.668319 0.717734 1.889522 15 1 0 1.017512 -1.006171 1.576348 16 1 0 1.972253 0.261840 0.756512 17 7 0 -0.000212 0.000044 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184949 4.6176330 4.6170101 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0953789639 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990650 0.131117 -0.012139 0.035691 Ang= 15.68 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181279118 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 -0.000033489 0.000035297 0.000077331 2 1 0.000013273 -0.000021855 -0.000023292 3 1 -0.000001808 -0.000000030 0.000004731 4 1 0.000017927 -0.000044030 -0.000023210 5 6 -0.000057740 0.000057054 0.000043129 6 1 -0.000007137 -0.000009069 0.000000598 7 1 -0.000011219 -0.000019493 -0.000009912 8 1 -0.000029801 -0.000031498 0.000032548 9 6 0.000048071 0.000100463 0.000040924 10 1 -0.000051257 -0.000026733 -0.000032742 11 1 -0.000004812 -0.000012462 -0.000010907 12 1 -0.000007482 -0.000006608 -0.000032299 13 6 -0.000072067 -0.000006368 0.000072101 14 1 0.000025909 0.000021262 -0.000018703 15 1 0.000018407 0.000014707 0.000010734 16 1 0.000025981 0.000003757 -0.000020346 17 7 0.000127245 -0.000054394 -0.000110685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127245 RMS 0.000041893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105891 RMS 0.000026641 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 Swapping 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= -4.11D-06 DEPred=-9.27D-08 R= 4.44D+01 TightC=F SS= 1.41D+00 RLast= 6.05D-03 DXNew= 8.9191D-02 1.8136D-02 Trust test= 4.44D+01 RLast= 6.05D-03 DXMaxT set to 5.30D-02 ITU= 1 1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00161 0.00342 0.00528 0.00835 0.02800 Eigenvalues --- 0.04839 0.04972 0.05073 0.05728 0.05867 Eigenvalues --- 0.06166 0.06296 0.06528 0.06845 0.07604 Eigenvalues --- 0.12633 0.13896 0.15095 0.15716 0.15841 Eigenvalues --- 0.16033 0.16244 0.16863 0.17523 0.18362 Eigenvalues --- 0.20535 0.23954 0.25217 0.28203 0.30776 Eigenvalues --- 0.34146 0.35306 0.36451 0.36670 0.36960 Eigenvalues --- 0.37206 0.37268 0.37299 0.37450 0.37795 Eigenvalues --- 0.38559 0.40456 0.44231 0.54343 0.87990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.11870283D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36820 0.15324 -0.02408 0.10463 0.39801 Iteration 1 RMS(Cart)= 0.00051997 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 0.00001 0.00001 0.00001 0.00002 2.06009 R2 2.06014 0.00000 -0.00003 0.00001 -0.00002 2.06012 R3 2.06002 0.00004 0.00005 0.00000 0.00006 2.06008 R4 2.85241 0.00003 -0.00005 0.00003 -0.00001 2.85240 R5 2.06012 0.00001 -0.00001 0.00000 -0.00002 2.06010 R6 2.06020 -0.00001 -0.00003 -0.00001 -0.00003 2.06017 R7 2.06009 0.00000 0.00002 -0.00001 0.00001 2.06010 R8 2.85207 0.00011 0.00018 0.00003 0.00022 2.85229 R9 2.06026 -0.00005 -0.00009 -0.00001 -0.00010 2.06017 R10 2.06016 -0.00001 -0.00001 0.00000 -0.00001 2.06015 R11 2.06019 -0.00002 -0.00005 0.00002 -0.00004 2.06015 R12 2.85217 -0.00001 0.00010 0.00001 0.00010 2.85228 R13 2.06007 0.00001 0.00003 0.00000 0.00003 2.06011 R14 2.06004 0.00002 0.00006 0.00000 0.00006 2.06010 R15 2.06004 0.00000 0.00009 -0.00004 0.00004 2.06008 R16 2.85256 -0.00002 -0.00014 0.00002 -0.00013 2.85243 A1 1.92073 0.00000 -0.00010 0.00009 -0.00001 1.92071 A2 1.92093 -0.00004 -0.00006 -0.00004 -0.00010 1.92083 A3 1.90039 0.00003 0.00000 0.00003 0.00004 1.90043 A4 1.92057 -0.00001 0.00017 -0.00009 0.00007 1.92064 A5 1.90072 -0.00001 -0.00017 0.00004 -0.00013 1.90060 A6 1.90013 0.00004 0.00016 -0.00004 0.00012 1.90025 A7 1.92034 -0.00001 0.00005 0.00005 0.00010 1.92044 A8 1.92106 -0.00003 -0.00025 -0.00003 -0.00028 1.92078 A9 1.90066 0.00000 -0.00016 0.00005 -0.00011 1.90054 A10 1.92050 -0.00002 0.00014 -0.00007 0.00007 1.92057 A11 1.90045 0.00002 0.00017 -0.00001 0.00016 1.90062 A12 1.90046 0.00004 0.00005 0.00001 0.00006 1.90052 A13 1.92069 0.00003 0.00002 0.00007 0.00009 1.92077 A14 1.92022 0.00003 0.00036 -0.00014 0.00022 1.92044 A15 1.90094 -0.00005 -0.00030 0.00001 -0.00029 1.90065 A16 1.92053 0.00002 0.00012 -0.00006 0.00006 1.92059 A17 1.90046 0.00001 0.00002 0.00007 0.00010 1.90056 A18 1.90063 -0.00004 -0.00023 0.00006 -0.00017 1.90046 A19 1.92083 -0.00003 -0.00025 0.00000 -0.00025 1.92058 A20 1.92080 -0.00002 -0.00004 0.00001 -0.00003 1.92077 A21 1.90035 0.00004 0.00019 0.00004 0.00023 1.90058 A22 1.92070 -0.00001 -0.00014 0.00002 -0.00013 1.92057 A23 1.90064 -0.00003 -0.00003 -0.00004 -0.00007 1.90057 A24 1.90014 0.00005 0.00029 -0.00003 0.00026 1.90039 A25 1.91065 -0.00003 0.00001 0.00001 0.00002 1.91066 A26 1.91072 0.00002 -0.00003 -0.00002 -0.00005 1.91067 A27 1.91015 0.00002 0.00019 0.00007 0.00025 1.91040 A28 1.91077 -0.00002 -0.00007 -0.00008 -0.00016 1.91062 A29 1.91051 0.00005 0.00009 0.00010 0.00019 1.91070 A30 1.91100 -0.00005 -0.00019 -0.00007 -0.00026 1.91074 D1 3.14094 0.00002 0.00062 0.00009 0.00071 -3.14154 D2 -1.04762 0.00000 0.00052 -0.00002 0.00050 -1.04713 D3 1.04698 -0.00004 0.00038 -0.00008 0.00031 1.04729 D4 -1.04770 0.00003 0.00039 0.00025 0.00064 -1.04706 D5 1.04692 0.00000 0.00029 0.00014 0.00043 1.04735 D6 3.14153 -0.00003 0.00016 0.00008 0.00024 -3.14142 D7 1.04649 0.00003 0.00059 0.00014 0.00073 1.04722 D8 3.14112 0.00001 0.00049 0.00003 0.00052 -3.14155 D9 -1.04746 -0.00003 0.00035 -0.00003 0.00033 -1.04714 D10 1.04714 -0.00001 0.00067 -0.00047 0.00020 1.04734 D11 -1.04745 -0.00001 0.00074 -0.00040 0.00034 -1.04711 D12 3.14087 0.00003 0.00096 -0.00032 0.00064 3.14152 D13 3.14122 -0.00001 0.00074 -0.00038 0.00035 3.14157 D14 1.04663 -0.00001 0.00081 -0.00031 0.00049 1.04712 D15 -1.04823 0.00003 0.00103 -0.00024 0.00079 -1.04744 D16 -1.04781 0.00001 0.00103 -0.00046 0.00057 -1.04724 D17 3.14078 0.00001 0.00111 -0.00039 0.00071 3.14149 D18 1.04592 0.00005 0.00133 -0.00032 0.00101 1.04693 D19 1.04606 0.00000 0.00002 -0.00018 -0.00016 1.04590 D20 3.14061 -0.00003 -0.00003 -0.00023 -0.00026 3.14035 D21 -1.04802 -0.00001 -0.00008 -0.00021 -0.00028 -1.04830 D22 3.14074 0.00001 -0.00012 -0.00005 -0.00017 3.14056 D23 -1.04790 -0.00002 -0.00017 -0.00011 -0.00028 -1.04818 D24 1.04666 0.00000 -0.00022 -0.00008 -0.00030 1.04636 D25 -1.04815 0.00002 -0.00010 -0.00004 -0.00015 -1.04830 D26 1.04640 -0.00001 -0.00015 -0.00010 -0.00025 1.04615 D27 3.14096 0.00001 -0.00020 -0.00007 -0.00027 3.14069 D28 3.14042 0.00002 0.00131 -0.00009 0.00121 -3.14155 D29 1.04638 0.00000 0.00112 -0.00020 0.00092 1.04731 D30 -1.04833 0.00002 0.00127 -0.00012 0.00115 -1.04718 D31 -1.04816 -0.00001 0.00109 -0.00009 0.00100 -1.04716 D32 3.14099 -0.00002 0.00091 -0.00020 0.00071 -3.14149 D33 1.04627 0.00000 0.00106 -0.00012 0.00094 1.04721 D34 1.04615 -0.00001 0.00108 -0.00011 0.00097 1.04712 D35 -1.04789 -0.00002 0.00089 -0.00022 0.00067 -1.04721 D36 3.14058 0.00000 0.00104 -0.00014 0.00091 3.14149 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.176967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321632 -0.531284 -0.000304 2 1 0 0.768460 -0.520040 -0.000297 3 1 0 -0.690180 -1.036337 0.892759 4 1 0 -0.690292 -1.035554 -0.893737 5 6 0 -2.334294 0.891637 0.000113 6 1 0 -2.687211 0.375819 0.893324 7 1 0 -2.687460 1.923042 0.000387 8 1 0 -2.687268 0.376139 -0.893257 9 6 0 -0.321836 1.603106 1.232544 10 1 0 0.768303 1.596649 1.223725 11 1 0 -0.689653 2.629320 1.222722 12 1 0 -0.691251 1.082259 2.116145 13 6 0 -0.321794 1.603351 -1.232390 14 1 0 -0.690284 2.629302 -1.222842 15 1 0 0.768310 1.597823 -1.222927 16 1 0 -0.690366 1.082018 -2.116013 17 7 0 -0.824929 0.891759 0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.090169 1.786546 0.000000 4 H 1.090147 1.786602 1.786496 0.000000 5 C 2.464856 3.408800 2.686450 2.686220 0.000000 6 H 2.686517 3.680052 2.445877 3.028737 1.090159 7 H 3.408938 4.232261 3.680132 3.679867 1.090193 8 H 2.686451 3.680024 3.028746 2.445566 1.090156 9 C 2.464861 2.686335 2.686595 3.408718 2.464764 10 H 2.685946 2.445118 3.028089 3.679624 3.408867 11 H 3.408908 3.679720 3.680478 4.232103 2.686849 12 H 2.686912 3.029430 2.446451 3.680288 2.685799 13 C 2.464692 2.686168 3.408801 2.685944 2.464905 14 H 3.408784 3.679796 4.232337 3.679602 2.686608 15 H 2.686238 2.445437 3.679962 3.028292 3.408911 16 H 2.686063 3.028369 3.679693 2.445009 2.686397 17 N 1.509424 2.128865 2.129001 2.128735 1.509365 6 7 8 9 10 6 H 0.000000 7 H 1.786403 0.000000 8 H 1.786581 1.786480 0.000000 9 C 2.686318 2.686400 3.408775 0.000000 10 H 3.679697 3.680405 4.232284 1.090194 0.000000 11 H 3.029358 2.446255 3.680307 1.090184 1.786630 12 H 2.445037 3.027903 3.679564 1.090184 1.786424 13 C 3.408914 2.686693 2.686361 2.464934 2.687165 14 H 3.680226 2.446181 3.028748 2.686587 3.029775 15 H 4.232309 3.680300 3.679975 2.686593 2.446652 16 H 3.679975 3.029002 2.445612 3.408839 3.680545 17 N 2.128904 2.128982 2.128888 1.509359 2.129001 11 12 13 14 15 11 H 0.000000 12 H 1.786507 0.000000 13 C 2.686170 3.408918 0.000000 14 H 2.445564 3.679969 1.090161 0.000000 15 H 3.028340 3.680425 1.090159 1.786462 0.000000 16 H 3.679850 4.232158 1.090148 1.786572 1.786448 17 N 2.128932 2.128856 1.509441 2.129000 2.128991 16 17 16 H 0.000000 17 N 2.128854 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 0.667791 -0.275686 -1.325236 2 1 0 1.243924 -1.197674 -1.245019 3 1 0 -0.099694 -0.380121 -2.092393 4 1 0 1.327587 0.557540 -1.567770 5 6 0 -0.802194 1.274941 -0.096327 6 1 0 -1.558463 1.158353 -0.872801 7 1 0 -1.280089 1.464927 0.864944 8 1 0 -0.130955 2.096062 -0.348592 9 6 0 -0.917583 -1.146467 0.349239 10 1 0 -0.329395 -2.062006 0.415161 11 1 0 -1.393737 -0.938261 1.307585 12 1 0 -1.673527 -1.243548 -0.430265 13 6 0 1.052060 0.147201 1.072306 14 1 0 0.560144 0.345837 2.024678 15 1 0 1.625359 -0.778001 1.133751 16 1 0 1.708861 0.976995 0.810624 17 7 0 -0.000065 -0.000005 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179566 4.6174765 4.6172735 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0925749594 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950186 -0.170691 -0.043708 -0.257101 Ang= -36.32 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181262811 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 -0.000017316 -0.000013227 0.000055778 2 1 0.000006419 -0.000014283 -0.000013115 3 1 -0.000005261 -0.000024434 -0.000024926 4 1 0.000023847 -0.000003825 -0.000020651 5 6 -0.000002036 0.000013424 -0.000017975 6 1 -0.000026053 -0.000000106 -0.000001531 7 1 0.000006432 0.000003569 0.000011473 8 1 0.000004858 0.000007473 -0.000005344 9 6 0.000000201 -0.000043214 0.000023164 10 1 -0.000004570 0.000027908 -0.000008066 11 1 -0.000003287 0.000007679 0.000005720 12 1 0.000018089 0.000034539 0.000055383 13 6 0.000034904 0.000053005 -0.000039583 14 1 -0.000021829 -0.000033017 0.000007389 15 1 -0.000012294 -0.000010488 0.000032031 16 1 -0.000015767 -0.000009554 0.000048364 17 7 0.000013664 0.000004552 -0.000108111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108111 RMS 0.000027574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104874 RMS 0.000023815 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 Swapping 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= 1.63D-05 DEPred=-1.18D-07 R=-1.39D+02 Trust test=-1.39D+02 RLast= 3.93D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00007 0.00129 0.00410 0.01181 0.02880 Eigenvalues --- 0.04673 0.05302 0.05419 0.05680 0.05797 Eigenvalues --- 0.06034 0.06444 0.06647 0.07068 0.07760 Eigenvalues --- 0.12889 0.14704 0.15416 0.15558 0.15974 Eigenvalues --- 0.16216 0.16663 0.17415 0.19530 0.21414 Eigenvalues --- 0.22186 0.24942 0.28445 0.30761 0.32609 Eigenvalues --- 0.35078 0.35849 0.36215 0.36963 0.37012 Eigenvalues --- 0.37210 0.37260 0.37454 0.38031 0.38443 Eigenvalues --- 0.42344 0.42751 0.55432 0.98411 1.08358 Eigenvalue 1 is 6.85D-05 Eigenvector: D10 D16 D13 D11 D17 1 0.31834 0.31248 0.26986 0.26896 0.26310 D35 D12 D18 D14 D32 1 0.23338 0.23180 0.22594 0.22048 0.22036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.82850001D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41250 0.45009 -0.32204 -0.15790 -0.38264 Iteration 1 RMS(Cart)= 0.00109900 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 -0.00001 0.00002 0.00002 2.06010 R2 2.06012 -0.00001 0.00002 0.00005 0.00006 2.06019 R3 2.06008 0.00001 -0.00003 0.00002 -0.00001 2.06007 R4 2.85240 0.00006 0.00008 0.00017 0.00025 2.85265 R5 2.06010 0.00001 0.00000 -0.00005 -0.00006 2.06005 R6 2.06017 0.00000 0.00001 -0.00006 -0.00005 2.06012 R7 2.06010 0.00000 0.00001 0.00000 0.00001 2.06010 R8 2.85229 0.00002 -0.00005 0.00023 0.00018 2.85246 R9 2.06017 0.00000 0.00004 -0.00008 -0.00004 2.06012 R10 2.06015 0.00001 0.00002 0.00001 0.00002 2.06017 R11 2.06015 0.00002 0.00004 0.00007 0.00010 2.06025 R12 2.85228 0.00008 -0.00003 0.00018 0.00016 2.85243 R13 2.06011 -0.00002 -0.00003 0.00002 -0.00001 2.06009 R14 2.06010 -0.00001 -0.00005 0.00002 -0.00003 2.06008 R15 2.06008 -0.00003 -0.00008 -0.00018 -0.00027 2.05981 R16 2.85243 -0.00004 0.00019 0.00004 0.00023 2.85266 A1 1.92071 -0.00001 0.00011 0.00049 0.00060 1.92132 A2 1.92083 -0.00002 0.00020 -0.00013 0.00007 1.92090 A3 1.90043 0.00001 0.00000 0.00008 0.00008 1.90051 A4 1.92064 -0.00002 -0.00016 -0.00041 -0.00057 1.92007 A5 1.90060 0.00004 0.00007 0.00007 0.00014 1.90073 A6 1.90025 0.00000 -0.00022 -0.00011 -0.00033 1.89993 A7 1.92044 -0.00001 0.00009 0.00043 0.00051 1.92096 A8 1.92078 -0.00001 0.00017 -0.00020 -0.00003 1.92075 A9 1.90054 0.00004 0.00000 0.00015 0.00015 1.90069 A10 1.92057 0.00001 -0.00004 -0.00032 -0.00035 1.92022 A11 1.90062 -0.00002 -0.00022 -0.00013 -0.00035 1.90027 A12 1.90052 -0.00001 0.00000 0.00007 0.00006 1.90059 A13 1.92077 -0.00001 0.00015 0.00028 0.00043 1.92121 A14 1.92044 -0.00003 -0.00035 -0.00053 -0.00088 1.91957 A15 1.90065 -0.00001 0.00006 -0.00024 -0.00017 1.90048 A16 1.92059 -0.00004 -0.00004 -0.00021 -0.00025 1.92034 A17 1.90056 -0.00002 0.00005 0.00040 0.00045 1.90102 A18 1.90046 0.00010 0.00013 0.00030 0.00043 1.90089 A19 1.92058 0.00003 0.00009 -0.00004 0.00005 1.92063 A20 1.92077 0.00002 0.00006 -0.00004 0.00002 1.92080 A21 1.90058 -0.00002 -0.00005 0.00031 0.00026 1.90084 A22 1.92057 0.00004 0.00011 0.00008 0.00019 1.92077 A23 1.90057 -0.00003 -0.00001 -0.00017 -0.00018 1.90039 A24 1.90039 -0.00006 -0.00021 -0.00014 -0.00035 1.90005 A25 1.91066 0.00001 0.00003 0.00014 0.00017 1.91083 A26 1.91067 0.00001 0.00000 -0.00017 -0.00016 1.91051 A27 1.91040 0.00000 -0.00011 0.00037 0.00026 1.91066 A28 1.91062 0.00000 -0.00010 -0.00044 -0.00054 1.91008 A29 1.91070 -0.00001 0.00006 0.00041 0.00047 1.91117 A30 1.91074 -0.00001 0.00012 -0.00032 -0.00019 1.91055 D1 -3.14154 -0.00001 -0.00092 0.00062 -0.00031 3.14134 D2 -1.04713 0.00000 -0.00103 0.00006 -0.00096 -1.04809 D3 1.04729 0.00000 -0.00094 -0.00020 -0.00114 1.04614 D4 -1.04706 0.00000 -0.00075 0.00130 0.00056 -1.04651 D5 1.04735 0.00002 -0.00085 0.00075 -0.00010 1.04725 D6 -3.14142 0.00002 -0.00077 0.00049 -0.00028 3.14148 D7 1.04722 0.00001 -0.00103 0.00079 -0.00025 1.04698 D8 -3.14155 0.00002 -0.00114 0.00023 -0.00090 3.14074 D9 -1.04714 0.00002 -0.00105 -0.00003 -0.00108 -1.04822 D10 1.04734 0.00001 -0.00081 -0.00204 -0.00285 1.04449 D11 -1.04711 -0.00001 -0.00077 -0.00165 -0.00242 -1.04953 D12 3.14152 0.00000 -0.00090 -0.00125 -0.00214 3.13937 D13 3.14157 0.00001 -0.00083 -0.00151 -0.00234 3.13923 D14 1.04712 -0.00002 -0.00079 -0.00112 -0.00191 1.04521 D15 -1.04744 0.00000 -0.00092 -0.00072 -0.00164 -1.04908 D16 -1.04724 0.00000 -0.00101 -0.00193 -0.00294 -1.05018 D17 3.14149 -0.00002 -0.00097 -0.00154 -0.00251 3.13898 D18 1.04693 0.00000 -0.00110 -0.00114 -0.00223 1.04470 D19 1.04590 0.00002 0.00004 -0.00020 -0.00017 1.04573 D20 3.14035 0.00004 0.00001 -0.00040 -0.00039 3.13995 D21 -1.04830 0.00002 0.00010 -0.00036 -0.00026 -1.04856 D22 3.14056 -0.00001 0.00029 0.00024 0.00053 3.14109 D23 -1.04818 0.00001 0.00026 0.00004 0.00030 -1.04788 D24 1.04636 -0.00001 0.00035 0.00008 0.00043 1.04679 D25 -1.04830 -0.00001 0.00034 0.00040 0.00074 -1.04755 D26 1.04615 0.00001 0.00032 0.00020 0.00052 1.04667 D27 3.14069 -0.00001 0.00041 0.00024 0.00065 3.14133 D28 -3.14155 -0.00002 -0.00138 0.00002 -0.00135 3.14028 D29 1.04731 -0.00002 -0.00138 -0.00063 -0.00201 1.04530 D30 -1.04718 -0.00001 -0.00137 -0.00015 -0.00152 -1.04870 D31 -1.04716 0.00000 -0.00131 0.00006 -0.00125 -1.04841 D32 -3.14149 0.00000 -0.00131 -0.00060 -0.00190 3.13979 D33 1.04721 0.00001 -0.00130 -0.00012 -0.00141 1.04580 D34 1.04712 0.00000 -0.00130 -0.00003 -0.00133 1.04579 D35 -1.04721 0.00000 -0.00130 -0.00068 -0.00198 -1.04920 D36 3.14149 0.00001 -0.00129 -0.00020 -0.00149 3.13999 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.599929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321561 -0.531460 -0.000048 2 1 0 0.768540 -0.520254 -0.000804 3 1 0 -0.690132 -1.036339 0.893145 4 1 0 -0.690931 -1.036015 -0.893018 5 6 0 -2.334428 0.891744 0.000390 6 1 0 -2.687190 0.373965 0.892491 7 1 0 -2.687102 1.923287 0.002648 8 1 0 -2.687893 0.378427 -0.894045 9 6 0 -0.322031 1.603307 1.232217 10 1 0 0.768085 1.596567 1.223506 11 1 0 -0.690026 2.629474 1.222822 12 1 0 -0.690787 1.082492 2.116179 13 6 0 -0.321535 1.603338 -1.232718 14 1 0 -0.691214 2.628864 -1.224300 15 1 0 0.768549 1.599022 -1.222098 16 1 0 -0.688750 1.080903 -2.116081 17 7 0 -0.824970 0.891685 -0.000287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090203 1.786957 0.000000 4 H 1.090140 1.786648 1.786163 0.000000 5 C 2.465186 3.409128 2.686676 2.686171 0.000000 6 H 2.685632 3.679630 2.444831 3.026737 1.090129 7 H 3.409042 4.232300 3.679709 3.680269 1.090167 8 H 2.688243 3.681363 3.030950 2.447142 1.090159 9 C 2.464895 2.686856 2.686671 3.408626 2.464439 10 H 2.685686 2.445377 3.027826 3.679523 3.408573 11 H 3.409205 3.680416 3.680608 4.232326 2.686652 12 H 2.686928 3.029859 2.446479 3.680127 2.685982 13 C 2.465124 2.686172 3.409260 2.686640 2.465493 14 H 3.409264 3.680322 4.232881 3.679821 2.686559 15 H 2.687136 2.445995 3.680643 3.030148 3.409279 16 H 2.685542 3.026846 3.679424 2.444838 2.687655 17 N 1.509556 2.129048 2.129244 2.128605 1.509458 6 7 8 9 10 6 H 0.000000 7 H 1.786679 0.000000 8 H 1.786542 1.786239 0.000000 9 C 2.687132 2.684733 3.408610 0.000000 10 H 3.680116 3.679070 4.232218 1.090171 0.000000 11 H 3.030694 2.444553 3.679648 1.090196 1.786892 12 H 2.446436 3.026420 3.680433 1.090238 1.785902 13 C 3.409428 2.687825 2.686029 2.464935 2.687072 14 H 3.680937 2.446795 3.026592 2.687477 3.030997 15 H 4.232540 3.680581 3.680280 2.685711 2.445606 16 H 3.680358 3.031837 2.446103 3.408590 3.679826 17 N 2.129073 2.128790 2.129018 1.509443 2.128932 11 12 13 14 15 11 H 0.000000 12 H 1.786404 0.000000 13 C 2.686711 3.409213 0.000000 14 H 2.447122 3.681040 1.090154 0.000000 15 H 3.027690 3.679750 1.090145 1.786474 0.000000 16 H 3.680536 4.232261 1.090007 1.786467 1.786441 17 N 2.129346 2.129281 1.509564 2.129293 2.128956 16 17 16 H 0.000000 17 N 2.128602 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 0.413603 -1.450184 -0.068425 2 1 0 1.207807 -1.625292 0.657539 3 1 0 -0.449454 -2.074806 0.162928 4 1 0 0.772281 -1.667354 -1.074702 5 6 0 -1.099880 0.257520 -1.001300 6 1 0 -1.950248 -0.381916 -0.763862 7 1 0 -1.392360 1.306048 -0.942067 8 1 0 -0.728325 0.029572 -2.000516 9 6 0 -0.500458 0.315541 1.388425 10 1 0 0.299792 0.125040 2.103815 11 1 0 -0.795947 1.364185 1.427901 12 1 0 -1.356807 -0.322221 1.608755 13 6 0 1.186733 0.877159 -0.318582 14 1 0 0.877849 1.921417 -0.268066 15 1 0 1.973652 0.684582 0.410862 16 1 0 1.540997 0.640293 -1.321830 17 7 0 0.000111 0.000033 -0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178886 4.6170382 4.6160292 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0815996354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.744180 0.646373 -0.166651 -0.025020 Ang= 83.82 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274781 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 -0.000120297 0.000081837 -0.000062930 2 1 -0.000033585 -0.000027396 0.000012418 3 1 0.000055690 0.000052335 0.000000868 4 1 0.000031153 -0.000027016 -0.000016333 5 6 0.000023374 0.000069639 -0.000145989 6 1 0.000003602 -0.000005677 0.000029152 7 1 -0.000020734 -0.000007093 0.000024613 8 1 0.000000251 -0.000068037 -0.000019550 9 6 0.000079019 -0.000076115 0.000205127 10 1 0.000010000 0.000060377 -0.000085217 11 1 0.000023255 -0.000034768 -0.000054221 12 1 -0.000046675 0.000007447 -0.000053950 13 6 -0.000018308 -0.000052999 0.000131950 14 1 -0.000025029 0.000000993 0.000011720 15 1 0.000012912 0.000002501 0.000025666 16 1 -0.000024981 -0.000019017 -0.000111802 17 7 0.000050355 0.000042990 0.000108478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205127 RMS 0.000061900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109739 RMS 0.000036617 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 Swapping 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= -1.20D-05 DEPred=-1.60D-07 R= 7.48D+01 TightC=F SS= 1.41D+00 RLast= 9.19D-03 DXNew= 8.4090D-02 2.7568D-02 Trust test= 7.48D+01 RLast= 9.19D-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 --- 0.00025 0.00207 0.00496 0.01152 0.02498 Eigenvalues --- 0.03268 0.04923 0.05463 0.05786 0.05793 Eigenvalues --- 0.06042 0.06377 0.06788 0.07066 0.07523 Eigenvalues --- 0.09723 0.12118 0.13937 0.15072 0.15646 Eigenvalues --- 0.15916 0.16193 0.17194 0.17833 0.18108 Eigenvalues --- 0.19298 0.23214 0.25202 0.29831 0.31433 Eigenvalues --- 0.33059 0.34344 0.35561 0.36598 0.36883 Eigenvalues --- 0.37219 0.37227 0.37268 0.37415 0.37829 Eigenvalues --- 0.39944 0.41551 0.51560 0.62873 0.96131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.35430362D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22598 0.35201 0.07249 0.34588 0.00364 Iteration 1 RMS(Cart)= 0.00083009 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00003 -0.00002 0.00005 0.00003 2.06013 R2 2.06019 -0.00004 -0.00005 0.00005 -0.00001 2.06018 R3 2.06007 0.00001 0.00000 0.00011 0.00011 2.06018 R4 2.85265 -0.00010 -0.00021 0.00004 -0.00017 2.85248 R5 2.06005 0.00003 0.00005 0.00014 0.00019 2.06024 R6 2.06012 0.00000 0.00004 0.00003 0.00007 2.06019 R7 2.06010 0.00005 -0.00001 0.00001 0.00000 2.06010 R8 2.85246 -0.00001 -0.00018 0.00007 -0.00011 2.85236 R9 2.06012 0.00001 0.00004 0.00005 0.00009 2.06022 R10 2.06017 -0.00004 -0.00002 0.00008 0.00005 2.06022 R11 2.06025 -0.00003 -0.00009 0.00006 -0.00003 2.06022 R12 2.85243 0.00001 -0.00015 0.00010 -0.00005 2.85239 R13 2.06009 0.00001 0.00001 0.00001 0.00002 2.06011 R14 2.06008 0.00001 0.00002 0.00004 0.00005 2.06013 R15 2.05981 0.00011 0.00021 0.00009 0.00030 2.06011 R16 2.85266 -0.00010 -0.00019 -0.00001 -0.00020 2.85246 A1 1.92132 -0.00002 -0.00049 0.00019 -0.00030 1.92101 A2 1.92090 -0.00003 -0.00006 -0.00031 -0.00036 1.92054 A3 1.90051 0.00003 -0.00008 0.00012 0.00004 1.90055 A4 1.92007 0.00002 0.00044 0.00002 0.00046 1.92053 A5 1.90073 -0.00004 -0.00009 0.00003 -0.00006 1.90067 A6 1.89993 0.00006 0.00028 -0.00004 0.00024 1.90017 A7 1.92096 -0.00001 -0.00045 -0.00009 -0.00054 1.92041 A8 1.92075 0.00000 0.00004 0.00001 0.00005 1.92080 A9 1.90069 -0.00003 -0.00008 -0.00002 -0.00009 1.90060 A10 1.92022 0.00002 0.00028 0.00024 0.00053 1.92074 A11 1.90027 0.00005 0.00025 0.00010 0.00035 1.90062 A12 1.90059 -0.00002 -0.00004 -0.00024 -0.00029 1.90030 A13 1.92121 0.00001 -0.00039 -0.00001 -0.00039 1.92081 A14 1.91957 0.00009 0.00072 0.00016 0.00088 1.92044 A15 1.90048 -0.00005 0.00017 -0.00014 0.00003 1.90051 A16 1.92034 0.00005 0.00019 0.00003 0.00022 1.92056 A17 1.90102 -0.00006 -0.00039 -0.00014 -0.00053 1.90048 A18 1.90089 -0.00003 -0.00032 0.00010 -0.00022 1.90067 A19 1.92063 0.00002 -0.00001 0.00008 0.00008 1.92070 A20 1.92080 -0.00002 -0.00003 0.00015 0.00012 1.92092 A21 1.90084 -0.00004 -0.00025 0.00007 -0.00018 1.90066 A22 1.92077 0.00000 -0.00015 0.00017 0.00002 1.92079 A23 1.90039 -0.00003 0.00016 -0.00019 -0.00003 1.90036 A24 1.90005 0.00007 0.00027 -0.00028 -0.00002 1.90003 A25 1.91083 -0.00004 -0.00013 -0.00021 -0.00035 1.91048 A26 1.91051 -0.00001 0.00013 0.00015 0.00027 1.91078 A27 1.91066 0.00003 -0.00023 0.00010 -0.00013 1.91053 A28 1.91008 0.00007 0.00048 -0.00010 0.00038 1.91046 A29 1.91117 -0.00003 -0.00042 0.00018 -0.00024 1.91094 A30 1.91055 -0.00002 0.00017 -0.00012 0.00006 1.91061 D1 3.14134 -0.00002 0.00033 -0.00063 -0.00030 3.14104 D2 -1.04809 0.00004 0.00091 -0.00079 0.00012 -1.04797 D3 1.04614 0.00002 0.00106 -0.00078 0.00028 1.04643 D4 -1.04651 -0.00006 -0.00037 -0.00031 -0.00068 -1.04719 D5 1.04725 0.00000 0.00021 -0.00047 -0.00026 1.04699 D6 3.14148 -0.00002 0.00036 -0.00046 -0.00010 3.14138 D7 1.04698 -0.00003 0.00028 -0.00030 -0.00002 1.04696 D8 3.14074 0.00003 0.00086 -0.00046 0.00040 3.14114 D9 -1.04822 0.00001 0.00101 -0.00045 0.00056 -1.04766 D10 1.04449 0.00001 0.00243 -0.00016 0.00227 1.04676 D11 -1.04953 0.00000 0.00206 -0.00015 0.00191 -1.04762 D12 3.13937 0.00000 0.00181 -0.00006 0.00175 3.14113 D13 3.13923 0.00000 0.00198 -0.00022 0.00176 3.14099 D14 1.04521 -0.00001 0.00162 -0.00021 0.00141 1.04661 D15 -1.04908 -0.00001 0.00137 -0.00012 0.00125 -1.04783 D16 -1.05018 0.00003 0.00245 -0.00001 0.00243 -1.04774 D17 3.13898 0.00003 0.00208 0.00000 0.00208 3.14106 D18 1.04470 0.00003 0.00183 0.00009 0.00192 1.04662 D19 1.04573 0.00005 0.00021 0.00054 0.00075 1.04648 D20 3.13995 0.00004 0.00042 0.00031 0.00072 3.14068 D21 -1.04856 0.00003 0.00030 0.00039 0.00070 -1.04786 D22 3.14109 -0.00001 -0.00039 0.00036 -0.00003 3.14106 D23 -1.04788 -0.00001 -0.00018 0.00013 -0.00005 -1.04793 D24 1.04679 -0.00002 -0.00029 0.00022 -0.00008 1.04671 D25 -1.04755 -0.00001 -0.00057 0.00037 -0.00020 -1.04775 D26 1.04667 -0.00002 -0.00037 0.00014 -0.00023 1.04644 D27 3.14133 -0.00002 -0.00048 0.00023 -0.00025 3.14108 D28 3.14028 -0.00001 0.00108 -0.00040 0.00068 3.14096 D29 1.04530 0.00003 0.00164 -0.00031 0.00133 1.04663 D30 -1.04870 -0.00002 0.00120 -0.00023 0.00097 -1.04772 D31 -1.04841 -0.00003 0.00102 -0.00037 0.00065 -1.04776 D32 3.13979 0.00002 0.00158 -0.00028 0.00130 3.14109 D33 1.04580 -0.00004 0.00115 -0.00020 0.00094 1.04674 D34 1.04579 -0.00001 0.00110 -0.00045 0.00065 1.04643 D35 -1.04920 0.00004 0.00166 -0.00036 0.00130 -1.04790 D36 3.13999 -0.00002 0.00122 -0.00028 0.00094 3.14094 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-3.475066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321806 -0.531379 -0.000307 2 1 0 0.768314 -0.520440 -0.001036 3 1 0 -0.690211 -1.036331 0.892911 4 1 0 -0.690925 -1.035699 -0.893584 5 6 0 -2.334290 0.891636 0.000174 6 1 0 -2.687185 0.375357 0.893214 7 1 0 -2.687480 1.923043 0.000982 8 1 0 -2.687115 0.376452 -0.893441 9 6 0 -0.321888 1.603245 1.232500 10 1 0 0.768278 1.597112 1.223417 11 1 0 -0.690069 2.629371 1.222690 12 1 0 -0.690947 1.082342 2.116266 13 6 0 -0.321552 1.603453 -1.232380 14 1 0 -0.690475 2.629256 -1.223198 15 1 0 0.768562 1.598242 -1.222298 16 1 0 -0.689702 1.081560 -2.115868 17 7 0 -0.824887 0.891788 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090175 0.000000 3 H 1.090200 1.786779 0.000000 4 H 1.090198 1.786480 1.786495 0.000000 5 C 2.464764 3.408828 2.686453 2.685902 0.000000 6 H 2.686181 3.680029 2.445561 3.028000 1.090230 7 H 3.408901 4.232391 3.680016 3.679760 1.090204 8 H 2.686361 3.679782 3.028966 2.445188 1.090160 9 C 2.465042 2.687041 2.686697 3.408877 2.464706 10 H 2.686309 2.446081 3.028439 3.680035 3.408804 11 H 3.409058 3.680448 3.680506 4.232180 2.686583 12 H 2.687050 3.030069 2.446502 3.680392 2.686036 13 C 2.464855 2.686064 3.408992 2.686325 2.465154 14 H 3.408958 3.679991 4.232546 3.679748 2.686650 15 H 2.686531 2.445465 3.680095 3.029158 3.409020 16 H 2.685613 3.027330 3.679431 2.444742 2.686703 17 N 1.509468 2.129009 2.129119 2.128747 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786452 0.000000 8 H 1.786656 1.786599 0.000000 9 C 2.686533 2.686064 3.408658 0.000000 10 H 3.679938 3.680061 4.232120 1.090221 0.000000 11 H 3.029457 2.445634 3.679925 1.090224 1.786711 12 H 2.445537 3.027763 3.679851 1.090223 1.786478 13 C 3.409192 2.687180 2.686316 2.464881 2.686765 14 H 3.680505 2.446505 3.028273 2.686822 3.029720 15 H 4.232378 3.680508 3.680029 2.686101 2.445715 16 H 3.680114 3.029896 2.445642 3.408667 3.679989 17 N 2.129030 2.129024 2.128761 1.509419 2.128970 11 12 13 14 15 11 H 0.000000 12 H 1.786554 0.000000 13 C 2.686202 3.409023 0.000000 14 H 2.445888 3.680348 1.090166 0.000000 15 H 3.028002 3.679990 1.090173 1.786555 0.000000 16 H 3.679903 4.232134 1.090164 1.786680 1.786606 17 N 2.128955 2.129088 1.509458 2.129077 2.128864 16 17 16 H 0.000000 17 N 2.128614 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 0.619727 -1.054625 0.884336 2 1 0 1.306887 -0.572698 1.580065 3 1 0 -0.171947 -1.564739 1.433492 4 1 0 1.159212 -1.766477 0.259234 5 6 0 -0.954025 -0.653920 -0.969796 6 1 0 -1.733364 -1.167465 -0.406323 7 1 0 -1.396396 0.115440 -1.602994 8 1 0 -0.401688 -1.368467 -1.580365 9 6 0 -0.751657 0.993475 0.852267 10 1 0 -0.054622 1.459211 1.549270 11 1 0 -1.194468 1.750418 0.204545 12 1 0 -1.533317 0.467745 1.401084 13 6 0 1.085958 0.715108 -0.766781 14 1 0 0.628590 1.473589 -1.402377 15 1 0 1.768478 1.183814 -0.057585 16 1 0 1.622483 -0.010932 -1.377899 17 7 0 0.000019 0.000048 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178575 4.6176088 4.6166622 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0879824735 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936072 0.335417 0.050345 -0.093439 Ang= 41.20 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181268708 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -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 0.000022731 -0.000056124 -0.000147281 2 1 -0.000028864 0.000034314 0.000107199 3 1 0.000019169 0.000046825 0.000022246 4 1 -0.000027159 0.000005271 0.000011278 5 6 0.000011950 0.000010381 0.000046329 6 1 -0.000021895 0.000041689 -0.000074377 7 1 0.000006455 -0.000001135 -0.000018722 8 1 -0.000034439 -0.000039806 0.000000402 9 6 0.000040164 -0.000025132 0.000033663 10 1 -0.000014529 -0.000006571 0.000003790 11 1 0.000002374 -0.000008191 -0.000059272 12 1 0.000009789 -0.000028464 -0.000026488 13 6 -0.000105011 -0.000039521 -0.000032951 14 1 0.000054246 -0.000014569 0.000013645 15 1 0.000000960 0.000026851 0.000012771 16 1 0.000042927 0.000011289 -0.000012603 17 7 0.000021131 0.000042893 0.000120372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147281 RMS 0.000044670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067773 RMS 0.000027926 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 Swapping 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= 6.07D-06 DEPred=-3.48D-07 R=-1.75D+01 Trust test=-1.75D+01 RLast= 6.92D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00103 0.00323 0.00375 0.00826 0.02327 Eigenvalues --- 0.04406 0.05234 0.05546 0.05811 0.05898 Eigenvalues --- 0.06252 0.06658 0.06784 0.07126 0.08222 Eigenvalues --- 0.12585 0.13179 0.14735 0.15358 0.15535 Eigenvalues --- 0.15993 0.16181 0.17619 0.18732 0.19516 Eigenvalues --- 0.22399 0.25672 0.25922 0.27897 0.32542 Eigenvalues --- 0.32958 0.34147 0.35411 0.36278 0.36900 Eigenvalues --- 0.37135 0.37186 0.37309 0.37648 0.38028 Eigenvalues --- 0.39594 0.45858 0.46997 0.76608 0.95493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.48803674D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27086 0.04233 0.23181 0.05794 0.39706 Iteration 1 RMS(Cart)= 0.00033153 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 -0.00003 -0.00004 -0.00001 -0.00005 2.06009 R2 2.06018 -0.00002 -0.00005 0.00000 -0.00004 2.06013 R3 2.06018 0.00000 -0.00008 0.00003 -0.00005 2.06012 R4 2.85248 -0.00003 -0.00007 0.00000 -0.00007 2.85242 R5 2.06024 -0.00007 -0.00009 -0.00002 -0.00011 2.06012 R6 2.06019 -0.00001 -0.00001 -0.00002 -0.00003 2.06016 R7 2.06010 0.00003 -0.00001 0.00002 0.00001 2.06011 R8 2.85236 0.00004 -0.00008 0.00007 -0.00001 2.85234 R9 2.06022 -0.00001 -0.00003 -0.00001 -0.00004 2.06018 R10 2.06022 -0.00001 -0.00006 0.00001 -0.00005 2.06018 R11 2.06022 -0.00001 -0.00006 0.00003 -0.00003 2.06019 R12 2.85239 -0.00006 -0.00010 0.00008 -0.00002 2.85237 R13 2.06011 -0.00003 -0.00001 -0.00002 -0.00003 2.06008 R14 2.06013 0.00000 -0.00002 0.00000 -0.00003 2.06010 R15 2.06011 -0.00001 -0.00003 0.00001 -0.00002 2.06009 R16 2.85246 0.00001 -0.00003 -0.00006 -0.00009 2.85238 A1 1.92101 0.00000 -0.00022 0.00001 -0.00021 1.92081 A2 1.92054 0.00006 0.00021 0.00003 0.00024 1.92078 A3 1.90055 -0.00005 -0.00010 -0.00001 -0.00011 1.90044 A4 1.92053 0.00003 0.00006 0.00003 0.00009 1.92062 A5 1.90067 -0.00005 -0.00004 -0.00010 -0.00013 1.90054 A6 1.90017 0.00001 0.00009 0.00004 0.00012 1.90029 A7 1.92041 -0.00002 -0.00001 0.00009 0.00008 1.92049 A8 1.92080 -0.00005 0.00000 -0.00011 -0.00012 1.92068 A9 1.90060 0.00005 0.00001 0.00007 0.00008 1.90068 A10 1.92074 -0.00001 -0.00013 -0.00002 -0.00014 1.92060 A11 1.90062 -0.00001 -0.00004 0.00003 -0.00001 1.90061 A12 1.90030 0.00003 0.00017 -0.00006 0.00011 1.90041 A13 1.92081 0.00002 -0.00007 -0.00003 -0.00010 1.92071 A14 1.92044 0.00001 0.00001 -0.00006 -0.00005 1.92039 A15 1.90051 0.00001 0.00013 -0.00011 0.00002 1.90053 A16 1.92056 0.00006 0.00001 0.00005 0.00006 1.92062 A17 1.90048 -0.00006 0.00003 -0.00001 0.00003 1.90051 A18 1.90067 -0.00003 -0.00012 0.00017 0.00005 1.90071 A19 1.92070 -0.00003 -0.00006 -0.00007 -0.00013 1.92057 A20 1.92092 0.00000 -0.00011 0.00005 -0.00006 1.92085 A21 1.90066 0.00000 -0.00009 0.00004 -0.00006 1.90060 A22 1.92079 -0.00002 -0.00015 0.00009 -0.00006 1.92073 A23 1.90036 0.00000 0.00017 -0.00010 0.00007 1.90043 A24 1.90003 0.00006 0.00025 -0.00001 0.00024 1.90027 A25 1.91048 0.00001 0.00013 0.00002 0.00015 1.91063 A26 1.91078 -0.00004 -0.00009 -0.00003 -0.00011 1.91067 A27 1.91053 0.00002 -0.00011 0.00007 -0.00004 1.91049 A28 1.91046 0.00003 0.00016 0.00002 0.00018 1.91064 A29 1.91094 -0.00003 -0.00021 -0.00002 -0.00023 1.91071 A30 1.91061 0.00000 0.00011 -0.00006 0.00005 1.91066 D1 3.14104 0.00003 0.00054 -0.00011 0.00043 3.14147 D2 -1.04797 0.00006 0.00076 -0.00009 0.00068 -1.04729 D3 1.04643 0.00005 0.00078 -0.00013 0.00065 1.04707 D4 -1.04719 -0.00003 0.00019 -0.00015 0.00004 -1.04715 D5 1.04699 -0.00001 0.00041 -0.00014 0.00028 1.04727 D6 3.14138 -0.00002 0.00043 -0.00018 0.00025 -3.14155 D7 1.04696 -0.00002 0.00029 -0.00015 0.00014 1.04709 D8 3.14114 0.00001 0.00051 -0.00013 0.00038 3.14152 D9 -1.04766 0.00000 0.00053 -0.00018 0.00035 -1.04731 D10 1.04676 0.00000 0.00056 -0.00008 0.00048 1.04724 D11 -1.04762 0.00001 0.00049 -0.00007 0.00042 -1.04720 D12 3.14113 0.00001 0.00038 0.00001 0.00039 3.14151 D13 3.14099 0.00000 0.00053 0.00009 0.00062 -3.14157 D14 1.04661 0.00002 0.00046 0.00010 0.00056 1.04717 D15 -1.04783 0.00001 0.00035 0.00017 0.00052 -1.04731 D16 -1.04774 0.00000 0.00045 0.00006 0.00051 -1.04724 D17 3.14106 0.00002 0.00038 0.00006 0.00044 3.14151 D18 1.04662 0.00002 0.00027 0.00014 0.00041 1.04703 D19 1.04648 0.00000 -0.00034 0.00014 -0.00020 1.04628 D20 3.14068 0.00001 -0.00014 0.00016 0.00003 3.14070 D21 -1.04786 0.00000 -0.00022 0.00011 -0.00011 -1.04798 D22 3.14106 -0.00001 -0.00033 0.00003 -0.00029 3.14077 D23 -1.04793 0.00000 -0.00012 0.00005 -0.00006 -1.04799 D24 1.04671 -0.00001 -0.00020 0.00000 -0.00020 1.04651 D25 -1.04775 0.00000 -0.00036 0.00018 -0.00018 -1.04793 D26 1.04644 0.00002 -0.00016 0.00020 0.00005 1.04649 D27 3.14108 0.00000 -0.00024 0.00015 -0.00009 3.14099 D28 3.14096 0.00004 0.00049 0.00001 0.00050 3.14146 D29 1.04663 0.00002 0.00052 -0.00004 0.00048 1.04711 D30 -1.04772 0.00000 0.00038 -0.00001 0.00037 -1.04735 D31 -1.04776 0.00000 0.00046 -0.00011 0.00035 -1.04741 D32 3.14109 -0.00001 0.00049 -0.00016 0.00033 3.14142 D33 1.04674 -0.00004 0.00035 -0.00013 0.00022 1.04696 D34 1.04643 0.00001 0.00053 -0.00007 0.00047 1.04690 D35 -1.04790 0.00000 0.00056 -0.00012 0.00044 -1.04745 D36 3.14094 -0.00003 0.00042 -0.00009 0.00033 3.14127 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.291358D-07 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 = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = -0.0001 ! ! 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 = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -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) 110.066 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0388 -DE/DX = 0.0001 ! ! A3 A(2,1,17) 108.8933 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 110.0383 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9005 -DE/DX = -0.0001 ! ! A6 A(4,1,17) 108.8714 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0317 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0537 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8963 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0504 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8973 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8792 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0545 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0333 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.891 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0401 -DE/DX = 0.0001 ! ! A17 A(11,9,17) 108.8896 -DE/DX = -0.0001 ! ! A18 A(12,9,17) 108.9001 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0482 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0604 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8999 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.053 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8827 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8637 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4624 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4798 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4654 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4613 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4886 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4697 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9682 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0441 -DE/DX = 0.0001 ! ! D3 D(2,1,17,13) 59.9558 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9996 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9881 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0119 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9861 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9738 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0263 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9751 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.024 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9733 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0344 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9665 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0362 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0313 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9696 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9669 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9591 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9475 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0382 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9696 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.042 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9723 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0319 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9565 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9708 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9638 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9674 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0301 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0322 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9715 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9739 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9563 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0401 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321806 -0.531379 -0.000307 2 1 0 0.768314 -0.520440 -0.001036 3 1 0 -0.690211 -1.036331 0.892911 4 1 0 -0.690925 -1.035699 -0.893584 5 6 0 -2.334290 0.891636 0.000174 6 1 0 -2.687185 0.375357 0.893214 7 1 0 -2.687480 1.923043 0.000982 8 1 0 -2.687115 0.376452 -0.893441 9 6 0 -0.321888 1.603245 1.232500 10 1 0 0.768278 1.597112 1.223417 11 1 0 -0.690069 2.629371 1.222690 12 1 0 -0.690947 1.082342 2.116266 13 6 0 -0.321552 1.603453 -1.232380 14 1 0 -0.690475 2.629256 -1.223198 15 1 0 0.768562 1.598242 -1.222298 16 1 0 -0.689702 1.081560 -2.115868 17 7 0 -0.824887 0.891788 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090175 0.000000 3 H 1.090200 1.786779 0.000000 4 H 1.090198 1.786480 1.786495 0.000000 5 C 2.464764 3.408828 2.686453 2.685902 0.000000 6 H 2.686181 3.680029 2.445561 3.028000 1.090230 7 H 3.408901 4.232391 3.680016 3.679760 1.090204 8 H 2.686361 3.679782 3.028966 2.445188 1.090160 9 C 2.465042 2.687041 2.686697 3.408877 2.464706 10 H 2.686309 2.446081 3.028439 3.680035 3.408804 11 H 3.409058 3.680448 3.680506 4.232180 2.686583 12 H 2.687050 3.030069 2.446502 3.680392 2.686036 13 C 2.464855 2.686064 3.408992 2.686325 2.465154 14 H 3.408958 3.679991 4.232546 3.679748 2.686650 15 H 2.686531 2.445465 3.680095 3.029158 3.409020 16 H 2.685613 3.027330 3.679431 2.444742 2.686703 17 N 1.509468 2.129009 2.129119 2.128747 1.509403 6 7 8 9 10 6 H 0.000000 7 H 1.786452 0.000000 8 H 1.786656 1.786599 0.000000 9 C 2.686533 2.686064 3.408658 0.000000 10 H 3.679938 3.680061 4.232120 1.090221 0.000000 11 H 3.029457 2.445634 3.679925 1.090224 1.786711 12 H 2.445537 3.027763 3.679851 1.090223 1.786478 13 C 3.409192 2.687180 2.686316 2.464881 2.686765 14 H 3.680505 2.446505 3.028273 2.686822 3.029720 15 H 4.232378 3.680508 3.680029 2.686101 2.445715 16 H 3.680114 3.029896 2.445642 3.408667 3.679989 17 N 2.129030 2.129024 2.128761 1.509419 2.128970 11 12 13 14 15 11 H 0.000000 12 H 1.786554 0.000000 13 C 2.686202 3.409023 0.000000 14 H 2.445888 3.680348 1.090166 0.000000 15 H 3.028002 3.679990 1.090173 1.786555 0.000000 16 H 3.679903 4.232134 1.090164 1.786680 1.786606 17 N 2.128955 2.129088 1.509458 2.129077 2.128864 16 17 16 H 0.000000 17 N 2.128614 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 0.619727 -1.054625 0.884336 2 1 0 1.306887 -0.572698 1.580065 3 1 0 -0.171947 -1.564739 1.433492 4 1 0 1.159212 -1.766477 0.259234 5 6 0 -0.954025 -0.653920 -0.969796 6 1 0 -1.733364 -1.167465 -0.406323 7 1 0 -1.396396 0.115440 -1.602994 8 1 0 -0.401688 -1.368467 -1.580365 9 6 0 -0.751657 0.993475 0.852267 10 1 0 -0.054622 1.459211 1.549270 11 1 0 -1.194468 1.750418 0.204545 12 1 0 -1.533317 0.467745 1.401084 13 6 0 1.085958 0.715108 -0.766781 14 1 0 0.628590 1.473589 -1.402377 15 1 0 1.768478 1.183814 -0.057585 16 1 0 1.622483 -0.010932 -1.377899 17 7 0 0.000019 0.000048 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178575 4.6176088 4.6166622 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92557 -0.92555 -0.92551 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69893 -0.62249 -0.62243 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06665 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00425 0.03884 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29161 0.29167 0.29169 0.29679 Alpha virt. eigenvalues -- 0.29683 0.37131 0.44838 0.44844 0.44847 Alpha virt. eigenvalues -- 0.54822 0.54824 0.54828 0.62475 0.62477 Alpha virt. eigenvalues -- 0.62486 0.67845 0.67850 0.67860 0.67965 Alpha virt. eigenvalues -- 0.73002 0.73111 0.73120 0.73122 0.73824 Alpha virt. eigenvalues -- 0.73826 0.77910 0.77914 0.77917 1.03588 Alpha virt. eigenvalues -- 1.03591 1.27483 1.27494 1.27507 1.30282 Alpha virt. eigenvalues -- 1.30287 1.30288 1.58820 1.61876 1.61879 Alpha virt. eigenvalues -- 1.61883 1.63899 1.63908 1.69262 1.69275 Alpha virt. eigenvalues -- 1.69294 1.82219 1.82224 1.82228 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86852 1.86859 1.90599 1.91308 Alpha virt. eigenvalues -- 1.91315 1.91322 1.92354 1.92364 2.10494 Alpha virt. eigenvalues -- 2.10495 2.10501 2.21817 2.21819 2.21822 Alpha virt. eigenvalues -- 2.40712 2.40726 2.44130 2.44138 2.44147 Alpha virt. eigenvalues -- 2.47232 2.47824 2.47839 2.47845 2.66398 Alpha virt. eigenvalues -- 2.66403 2.66406 2.71258 2.71263 2.75266 Alpha virt. eigenvalues -- 2.75270 2.75272 2.95976 3.03746 3.03754 Alpha virt. eigenvalues -- 3.03763 3.20515 3.20519 3.20521 3.23315 Alpha virt. eigenvalues -- 3.23318 3.23331 3.32442 3.32448 3.96323 Alpha virt. eigenvalues -- 4.31129 4.33163 4.33178 4.33182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928717 0.390112 0.390125 0.390107 -0.045931 -0.002992 2 H 0.390112 0.499901 -0.023017 -0.023046 0.003862 0.000011 3 H 0.390125 -0.023017 0.499838 -0.023040 -0.002986 0.003154 4 H 0.390107 -0.023046 -0.023040 0.499966 -0.002996 -0.000390 5 C -0.045931 0.003862 -0.002986 -0.002996 4.928732 0.390108 6 H -0.002992 0.000011 0.003154 -0.000390 0.390108 0.499906 7 H 0.003862 -0.000192 0.000010 0.000011 0.390122 -0.023051 8 H -0.002995 0.000010 -0.000389 0.003159 0.390120 -0.023027 9 C -0.045918 -0.002993 -0.002984 0.003864 -0.045968 -0.002996 10 H -0.002986 0.003154 -0.000389 0.000010 0.003863 0.000010 11 H 0.003861 0.000010 0.000010 -0.000192 -0.002994 -0.000388 12 H -0.002989 -0.000387 0.003151 0.000010 -0.002987 0.003156 13 C -0.045904 -0.002981 0.003860 -0.002999 -0.045883 0.003860 14 H 0.003861 0.000011 -0.000192 0.000010 -0.002982 0.000010 15 H -0.002992 0.003156 0.000010 -0.000389 0.003861 -0.000192 16 H -0.002993 -0.000391 0.000011 0.003162 -0.002991 0.000010 17 N 0.240675 -0.028841 -0.028831 -0.028853 0.240711 -0.028825 7 8 9 10 11 12 1 C 0.003862 -0.002995 -0.045918 -0.002986 0.003861 -0.002989 2 H -0.000192 0.000010 -0.002993 0.003154 0.000010 -0.000387 3 H 0.000010 -0.000389 -0.002984 -0.000389 0.000010 0.003151 4 H 0.000011 0.003159 0.003864 0.000010 -0.000192 0.000010 5 C 0.390122 0.390120 -0.045968 0.003863 -0.002994 -0.002987 6 H -0.023051 -0.023027 -0.002996 0.000010 -0.000388 0.003156 7 H 0.499894 -0.023029 -0.002987 0.000011 0.003157 -0.000390 8 H -0.023029 0.499912 0.003866 -0.000192 0.000010 0.000011 9 C -0.002987 0.003866 4.928863 0.390108 0.390121 0.390111 10 H 0.000011 -0.000192 0.390108 0.499908 -0.023023 -0.023040 11 H 0.003157 0.000010 0.390121 -0.023023 0.499901 -0.023043 12 H -0.000390 0.000011 0.390111 -0.023040 -0.023043 0.499904 13 C -0.002990 -0.002987 -0.045943 -0.002993 -0.002986 0.003861 14 H 0.003152 -0.000389 -0.002991 -0.000387 0.003154 0.000010 15 H 0.000010 0.000010 -0.002987 0.003156 -0.000390 0.000011 16 H -0.000387 0.003157 0.003865 0.000010 0.000011 -0.000192 17 N -0.028831 -0.028859 0.240658 -0.028843 -0.028846 -0.028826 13 14 15 16 17 1 C -0.045904 0.003861 -0.002992 -0.002993 0.240675 2 H -0.002981 0.000011 0.003156 -0.000391 -0.028841 3 H 0.003860 -0.000192 0.000010 0.000011 -0.028831 4 H -0.002999 0.000010 -0.000389 0.003162 -0.028853 5 C -0.045883 -0.002982 0.003861 -0.002991 0.240711 6 H 0.003860 0.000010 -0.000192 0.000010 -0.028825 7 H -0.002990 0.003152 0.000010 -0.000387 -0.028831 8 H -0.002987 -0.000389 0.000010 0.003157 -0.028859 9 C -0.045943 -0.002991 -0.002987 0.003865 0.240658 10 H -0.002993 -0.000387 0.003156 0.000010 -0.028843 11 H -0.002986 0.003154 -0.000390 0.000011 -0.028846 12 H 0.003861 0.000010 0.000011 -0.000192 -0.028826 13 C 4.928606 0.390123 0.390130 0.390114 0.240671 14 H 0.390123 0.499853 -0.023039 -0.023024 -0.028827 15 H 0.390130 -0.023039 0.499886 -0.023036 -0.028838 16 H 0.390114 -0.023024 -0.023036 0.499962 -0.028865 17 N 0.240671 -0.028827 -0.028838 -0.028865 6.780342 Mulliken charges: 1 1 C -0.195618 2 H 0.181622 3 H 0.181658 4 H 0.181604 5 C -0.195661 6 H 0.181634 7 H 0.181629 8 H 0.181612 9 C -0.195689 10 H 0.181624 11 H 0.181627 12 H 0.181629 13 C -0.195558 14 H 0.181647 15 H 0.181635 16 H 0.181577 17 N -0.396972 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349266 5 C 0.349214 9 C 0.349191 13 C 0.349301 17 N -0.396972 Electronic spatial extent (au): = 447.1263 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8361 YY= -25.8374 ZZ= -25.8404 XY= 0.0004 XZ= 0.0006 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0019 YY= 0.0006 ZZ= -0.0024 XY= 0.0004 XZ= 0.0006 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0803 YYY= -0.0393 ZZZ= -0.0174 XYY= 0.0351 XXY= 0.1509 XXZ= -0.3584 XZZ= -0.1202 YZZ= -0.1095 YYZ= 0.3787 XYZ= -0.8984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.5552 YYYY= -179.6689 ZZZZ= -180.7932 XXXY= 3.3614 XXXZ= -1.2012 YYYX= -3.3131 YYYZ= -0.8833 ZZZX= 1.4299 ZZZY= 0.6618 XXYY= -55.3648 XXZZ= -54.1767 YYZZ= -54.0481 XXYZ= 0.2117 YYXZ= -0.2228 ZZXY= -0.0433 N-N= 2.130879824735D+02 E-N=-9.116364123336D+02 KE= 2.120116051853D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\13 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)4]+ opti misation\\1,1\C,-0.3218058133,-0.5313790634,-0.0003065975\H,0.76831410 88,-0.5204403082,-0.0010356522\H,-0.690210721,-1.0363308716,0.89291080 23\H,-0.6909248829,-1.0356986595,-0.8935836902\C,-2.3342895158,0.89163 63053,0.0001742771\H,-2.6871853851,0.3753570032,0.8932144307\H,-2.6874 804309,1.9230432439,0.0009820679\H,-2.6871149178,0.3764524326,-0.89344 11456\C,-0.3218876118,1.6032449286,1.2325004491\H,0.7682782069,1.59711 17726,1.2234166458\H,-0.6900686413,2.6293707872,1.2226904606\H,-0.6909 465089,1.0823415121,2.1162655352\C,-0.3215523598,1.6034528827,-1.23238 00307\H,-0.6904748844,2.6292564561,-1.2231978727\H,0.7685616114,1.5982 420834,-1.2222979166\H,-0.6897017217,1.0815598481,-2.1158677164\N,-0.8 248869124,0.8917879067,-0.0000441494\\Version=ES64L-G09RevD.01\State=1 -A\HF=-214.1812687\RMSD=9.972e-09\RMSF=4.467e-05\Dipole=-0.0000296,0.0 00024,0.0000903\Quadrupole=0.0000333,0.0005594,-0.0005927,0.0001203,-0 .0017319,0.0002236\PG=C01 [X(C4H12N1)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 17 minutes 49.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 21:45:09 2013.